Info: NAMD 2.5 for Linux-amd64-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 0143160 for mpi-linux-opteron Info: Built Mon Jan 3 11:40:40 CST 2005 by xqwang on master Info: Sending usage information to NAMD developers via UDP. Sent data is: Info: 1 NAMD 2.5 Linux-amd64-MPI 2 node2 xqwang Info: Running on 2 processors. Info: 9373 kB of memory in use. Measuring processor speeds... Done. Info: Configuration file is equil.namd TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 30 0 0 Info: PERIODIC CELL BASIS 2 15 25.98 0 Info: PERIODIC CELL BASIS 3 0 0 64 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME equil_out.dcd Info: DCD FREQUENCY 100 Warning: INITIAL COORDINATES WILL NOT BE WRITTEN TO DCD FILE Info: XST FILENAME equil_out.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME equil_out Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 8.5 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 5 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19 Info: ENERGY OUTPUT STEPS 10 Info: TIMING OUTPUT STEPS 100 Info: FIXED ATOMS ACTIVE Info: FORCES BETWEEN FIXED ATOMS ARE CALCULATED Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 10 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: SHAPE OF CELL IS CONSTRAINED IN X-Y PLANE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.312341 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 64 Info: Attempting to read FFTW data from FFTW_NAMD_2.5_Linux-amd64-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.5_Linux-amd64-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1116093470 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB grama.pdb Info: STRUCTURE FILE grama.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_lipid.inp Info: PARAMETERS par-extraterms.inp Info: SUMMARY OF PARAMETERS: Info: 179 BONDS Info: 443 ANGLES Info: 537 DIHEDRAL Info: 49 IMPROPER Info: 89 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 4409 ATOMS Info: 3788 BONDS Info: 6068 ANGLES Info: 6768 DIHEDRALS Info: 98 IMPROPERS Info: 0 EXCLUSIONS Info: 30 CONSTRAINTS Info: 120 FIXED ATOMS Info: 12867 DEGREES OF FREEDOM Info: 1675 HYDROGEN GROUPS Info: 60 HYDROGEN GROUPS WITH ALL ATOMS FIXED Info: TOTAL MASS = 26404.4 amu Info: TOTAL CHARGE = 2.74926e-06 e Info: ***************************** Info: Entering startup phase 0 with 10874 kB of memory in use. Info: Entering startup phase 1 with 10874 kB of memory in use. Info: Entering startup phase 2 with 11643 kB of memory in use. Info: Entering startup phase 3 with 11677 kB of memory in use. Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 3 (PERIODIC) Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (1) HAS 1763 ATOMS Info: Entering startup phase 4 with 12198 kB of memory in use. Info: PME using 2 and 2 processors for FFT and reciprocal sum. Creating Strategy 4 Creating Strategy 4 Info: PME GRID LOCATIONS: 0 1 Info: PME TRANS LOCATIONS: 0 1 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 12478 kB of memory in use. Info: Entering startup phase 6 with 12355 kB of memory in use. Info: Entering startup phase 7 with 12358 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 705 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 (0) 3.44107e-22 (675) Info: NONZERO IMPRECISION IN COULOMB TABLE: 2.52435e-29 (669) 1.26218e-28 (700) Info: NONZERO IMPRECISION IN COULOMB TABLE: 2.64698e-23 (668) 3.17637e-22 (702) Info: Entering startup phase 8 with 13570 kB of memory in use. Info: Finished startup with 13966 kB of memory in use. TCL: Minimizing for 0 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1149.2620 4371.7333 732.7811 25.9789 -5725.9496 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 TCL: Setting parameter langevinPiston to off TCL: Minimizing for 1000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1149.2620 4371.7333 732.7811 25.9789 -5725.9496 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 3.4634e+09 ENERGY: 1 13369.8414 6761.7193 737.4881 26.0005 -5180.3474 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 ENERGY: 2 48805.2654 14547.8654 1452.1764 26.0220 -5035.0012 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 ENERGY: 3 180436.6286 37814.4273 1866.3595 26.0652 -4929.9777 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 3e-06 2.58688e+08 -1.47282e+13 -1.16574e+12 -5.0103e+11 ENERGY: 4 89839.5699 22873.0320 1581.4912 26.0385 -4970.2739 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 1.76393e-06 2.83705e+08 -1.47282e+13 -1.16574e+12 -3.33166e+11 ENERGY: 5 32686.6369 10998.8840 892.1699 26.0138 -5077.9459 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 1e-06 2.12107e+08 -1.47282e+13 -3.05538e+12 -1.16574e+12 ENERGY: 6 24291.5830 9141.4723 796.3884 26.0087 -5110.2206 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 6.18034e-07 4.26772e+07 -6.10176e+12 -3.05538e+12 -1.16574e+12 ENERGY: 7 38481.0607 12282.5820 1015.4883 26.0169 -5060.4915 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 3.81966e-07 1.50103e+07 -3.05538e+12 -1.98612e+12 -1.16574e+12 ENERGY: 8 42287.9262 13122.6199 1138.7609 26.0189 -5050.4020 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 2.36068e-07 8.86756e+06 -3.05538e+12 -1.98612e+12 -1.53487e+12 ENERGY: 9 36214.0793 11780.7773 959.4067 26.0157 -5066.9786 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 1.45898e-07 1.83471e+06 -2.34479e+12 -1.98612e+12 -1.53487e+12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 39915.0013 12599.4671 1057.2748 26.0177 -5056.5814 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 9.01699e-08 1.38639e+06 -1.98612e+12 -1.79334e+12 -1.53487e+12 ENERGY: 11 40813.7038 12797.8028 1086.2419 26.0181 -5054.1998 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 5.57281e-08 288194 -1.98612e+12 -1.79334e+12 -1.68745e+12 ENERGY: 12 39364.3334 12477.8332 1040.6036 26.0174 -5058.0661 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 3.44419e-08 184177 -1.98612e+12 -1.86368e+12 -1.79334e+12 ENERGY: 13 39025.8246 12403.0252 1030.7465 26.0172 -5058.9893 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 2.12862e-08 36239.1 -1.90915e+12 -1.86368e+12 -1.79334e+12 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 1.0888e+09 ENERGY: 14 46539.3010 13249.9276 1148.3104 26.0381 -5172.4988 2944027.4392 0.0000 0.0000 0.0000 2999818.5174 0.0000 2999818.5174 2999818.5174 0.0000 16429821.3408 14423523.9719 49881.6000 16429821.3408 14423523.9719 ENERGY: 15 59339.6606 15174.5967 1232.3703 26.0590 -5196.6328 4008120.4466 0.0000 0.0000 0.0000 4078696.5003 0.0000 4078696.5003 4078696.5003 0.0000 22345902.4392 20152177.7321 49881.6000 22345902.4392 20152177.7321 BRACKET: 2e-06 1.10308e+08 -1.0888e+13 -2.56851e+12 1.23955e+12 ENERGY: 16 50811.1355 13872.6312 1193.2787 26.0460 -5188.9189 2640246.4933 0.0000 0.0000 0.0000 2700960.6658 0.0000 2700960.6658 2700960.6658 0.0000 14729034.8728 12735729.9680 49881.6000 14729034.8728 12735729.9680 BRACKET: 1e-06 1.37774e+06 -2.56851e+12 4.65838e+11 1.23955e+12 ENERGY: 17 53833.6719 14327.7913 1212.7891 26.0510 -5194.3068 2942155.2022 0.0000 0.0000 0.0000 3006361.1989 0.0000 3006361.1989 3006361.1989 0.0000 16408584.2558 14302579.9103 49881.6000 16408584.2558 14302579.9103 BRACKET: 6.18034e-07 305401 -2.56851e+12 4.65838e+11 9.53324e+11 ENERGY: 18 49088.9486 13618.1670 1177.6873 26.0430 -5183.8627 2605220.0264 0.0000 0.0000 0.0000 2663947.0096 0.0000 2663947.0096 2663947.0096 0.0000 14536349.1060 12588766.8246 49881.6000 14536349.1060 12588766.8246 BRACKET: 3.81966e-07 335872 -2.56851e+12 -1.66874e+11 4.65838e+11 ENERGY: 19 48080.4482 13471.1633 1166.9072 26.0411 -5180.0107 2662345.7810 0.0000 0.0000 0.0000 2719910.3303 0.0000 2719910.3303 2719910.3303 0.0000 14856481.1465 12914059.4664 49881.6000 14856481.1465 12914059.4664 BRACKET: 2.36068e-07 55963.3 -8.73758e+11 -1.66874e+11 4.65838e+11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 49733.5892 13712.9381 1183.9410 26.0442 -5185.9602 2602283.2358 0.0000 0.0000 0.0000 2661753.7880 0.0000 2661753.7880 2661753.7880 0.0000 14518993.6540 12558769.1440 49881.6000 14518993.6540 12558769.1440 BRACKET: 1.45898e-07 39206.9 -1.66874e+11 1.19839e+11 4.65838e+11 ENERGY: 21 50140.1452 13773.0085 1187.6265 26.0449 -5187.1524 2610967.0551 0.0000 0.0000 0.0000 2670906.7278 0.0000 2670906.7278 2670906.7278 0.0000 14566780.5057 12595391.2836 49881.6000 14566780.5057 12595391.2836 BRACKET: 9.01699e-08 9152.94 -1.66874e+11 1.19839e+11 2.67024e+11 ENERGY: 22 49485.4346 13676.3852 1181.5932 26.0437 -5185.1838 2600812.5102 0.0000 0.0000 0.0000 2659996.7832 0.0000 2659996.7832 2659996.7832 0.0000 14511117.8186 12556617.4976 49881.6000 14511117.8186 12556617.4976 BRACKET: 5.57281e-08 3950.23 -1.66874e+11 1.79969e+10 1.19839e+11 ENERGY: 23 49333.2555 13654.0128 1180.1166 26.0434 -5184.6887 2601476.3016 0.0000 0.0000 0.0000 2660485.0411 0.0000 2660485.0411 2660485.0411 0.0000 14515047.1442 12563556.1914 49881.6000 14515047.1442 12563556.1914 BRACKET: 3.44419e-08 1757 -4.95457e+10 1.79969e+10 1.19839e+11 ENERGY: 24 49579.9406 13690.2956 1182.4962 26.0439 -5185.4839 2601009.5734 0.0000 0.0000 0.0000 2660302.8657 0.0000 2660302.8657 2660302.8657 0.0000 14512104.3296 12555535.6931 49881.6000 14512104.3296 12555535.6931 BRACKET: 2.12862e-08 488.258 -4.95457e+10 1.79969e+10 5.79355e+10 ENERGY: 25 49427.2001 13667.8200 1181.0315 26.0436 -5184.9960 2600921.0531 0.0000 0.0000 0.0000 2660038.1523 0.0000 2660038.1523 2660038.1523 0.0000 14511807.0718 12558507.0261 49881.6000 14511807.0718 12558507.0261 BRACKET: 1.31556e-08 306.083 -7.36951e+09 1.79969e+10 5.79355e+10 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 5e-07 GRADIENT TOLERANCE: 5.07119e+08 ENERGY: 26 51689.9827 14049.6635 1161.3557 26.0539 -5163.3877 1182504.2004 0.0000 0.0000 0.0000 1244267.8685 0.0000 1244267.8685 1244267.8685 0.0000 6596397.6129 5297848.6074 49881.6000 6596397.6129 5297848.6074 ENERGY: 27 54256.3723 14589.2423 1130.3651 26.0641 -5151.1653 958493.6920 0.0000 0.0000 0.0000 1023344.5705 0.0000 1023344.5705 1023344.5705 0.0000 5342383.9824 4333016.0177 49881.6000 5342383.9824 4333016.0177 ENERGY: 28 60409.6201 16272.1381 1088.4471 26.0847 -5143.5677 1198053.6702 0.0000 0.0000 0.0000 1270706.3924 0.0000 1270706.3924 1270706.3924 0.0000 6670119.7317 5999466.1789 49881.6000 6670119.7317 5999466.1789 BRACKET: 1.5e-06 247362 -9.18286e+11 -1.44586e+11 7.80127e+11 ENERGY: 29 55281.5063 14834.7828 1118.0171 26.0679 -5148.3336 943295.4775 0.0000 0.0000 0.0000 1009407.5180 0.0000 1009407.5180 1009407.5180 0.0000 5256094.8296 4300665.2740 49881.6000 5256094.8296 4300665.2740 BRACKET: 1e-06 261299 -1.44586e+11 -9.98871e+09 7.80127e+11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 55749.1075 14952.2530 1112.8672 26.0696 -5147.3193 944169.8235 0.0000 0.0000 0.0000 1010862.8014 0.0000 1010862.8014 1010862.8014 0.0000 5260292.4737 4323981.3228 49881.6000 5260292.4737 4323981.3228 BRACKET: 2.66001e-07 13937.1 -1.44586e+11 -9.98871e+09 4.56035e+10 ENERGY: 31 55364.7524 14855.4501 1117.0732 26.0682 -5148.1414 943119.5194 0.0000 0.0000 0.0000 1009334.7218 0.0000 1009334.7218 1009334.7218 0.0000 5254984.1894 4303146.0717 49881.6000 5254984.1894 4303146.0717 BRACKET: 8.15554e-08 1528.08 -9.98871e+09 3.38735e+07 4.56035e+10 NEW SEARCH DIRECTION INITIAL STEP: 5e-07 GRADIENT TOLERANCE: 5.94499e+07 ENERGY: 32 57021.6361 15123.6810 1203.6632 26.0779 -5150.2457 747457.5902 0.0000 0.0000 0.0000 815682.4027 0.0000 815682.4027 815682.4027 0.0000 4161145.1709 3412473.3916 49881.6000 4161145.1709 3412473.3916 ENERGY: 33 58740.0568 15413.3331 1309.2686 26.0876 -5151.2092 629518.1132 0.0000 0.0000 0.0000 699855.6501 0.0000 699855.6501 699855.6501 0.0000 3500770.3305 2886247.9697 49881.6000 3500770.3305 2886247.9697 ENERGY: 34 62358.7213 16059.6344 1569.4974 26.1071 -5150.2485 495070.9379 0.0000 0.0000 0.0000 569934.6497 0.0000 569934.6497 569934.6497 0.0000 2745849.0589 2301460.5642 49881.6000 2745849.0589 2301460.5642 ENERGY: 35 70306.9361 17641.0102 2126.7360 26.1461 -5139.4950 371450.9635 0.0000 0.0000 0.0000 456412.2970 0.0000 456412.2970 456412.2970 0.0000 2046287.2921 1776499.7829 49881.6000 2046287.2921 1776499.7829 ENERGY: 36 89040.9531 21495.5242 2503.3712 26.2245 -5095.0665 292901.1347 0.0000 0.0000 0.0000 400872.1411 0.0000 400872.1411 400872.1411 0.0000 1585949.5403 1447733.8924 49881.6000 1585949.5403 1447733.8924 ENERGY: 37 140704.5640 28577.8546 2161.4791 26.3827 -4924.2626 74498702.4736 0.0000 0.0000 0.0000 74665248.4913 0.0000 74665248.4913 74665248.4913 0.0000 99999999.9999 99999999.9999 49881.6000 99999999.9999 99999999.9999 BRACKET: 1.03215e-05 7.42644e+07 -3.9347e+10 -3.02054e+07 6.19143e+11 ENERGY: 38 93271.1565 22162.9223 2491.4957 26.2402 -5083.4980 289757.6806 0.0000 0.0000 0.0000 402625.9973 0.0000 402625.9973 402625.9973 0.0000 1563114.0680 1438400.6974 49881.6000 1563114.0680 1438400.6974 BRACKET: 4.12859e-06 55540.2 -3.9347e+10 -3.02054e+07 5.15514e+09 ENERGY: 39 89456.2184 21563.5696 2502.4492 26.2260 -5093.9459 292433.2508 0.0000 0.0000 0.0000 400887.7681 0.0000 400887.7681 400887.7681 0.0000 1582439.7487 1445665.9560 49881.6000 1582439.7487 1445665.9560 BRACKET: 3.50931e-06 55540.2 -3.9347e+10 -3.02054e+07 4.84251e+08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 89082.4033 21502.3492 2503.2793 26.2246 -5094.9548 292852.8089 0.0000 0.0000 0.0000 400872.1104 0.0000 400872.1104 400872.1104 0.0000 1585214.4740 1447144.1161 49881.6000 1585214.4740 1447144.1161 BRACKET: 6.88099e-08 15.6577 -3.02054e+07 2.12887e+07 4.84251e+08 NEW SEARCH DIRECTION INITIAL STEP: 2e-06 GRADIENT TOLERANCE: 2.1568e+06 ENERGY: 41 89621.5495 21576.8695 2503.4907 26.2605 -5092.4929 258309.6403 0.0000 0.0000 0.0000 366945.3176 0.0000 366945.3176 366945.3176 0.0000 1391578.4501 1344574.1186 49881.6000 1391578.4501 1344574.1186 ENERGY: 42 90188.5608 21658.3901 2495.2908 26.2966 -5090.0730 233864.3875 0.0000 0.0000 0.0000 343142.8528 0.0000 343142.8528 343142.8528 0.0000 1254311.1025 1260714.5284 49881.6000 1254311.1025 1260714.5284 ENERGY: 43 91406.1054 21840.5276 2456.9100 26.3690 -5085.3425 201899.7090 0.0000 0.0000 0.0000 312544.2785 0.0000 312544.2785 312544.2785 0.0000 1074276.5676 1135338.3576 49881.6000 1074276.5676 1135338.3576 ENERGY: 44 94176.2956 22259.5065 2316.8074 26.5151 -5076.2986 169858.2387 0.0000 0.0000 0.0000 283561.0648 0.0000 283561.0648 283561.0648 0.0000 892263.6453 1003156.1997 49881.6000 892263.6453 1003156.1997 ENERGY: 45 101088.2475 23303.2562 2005.5472 26.8126 -5059.8443 174653.6460 0.0000 0.0000 0.0000 296017.6652 0.0000 296017.6652 296017.6652 0.0000 913731.4652 1191367.4497 49881.6000 913731.4652 1191367.4497 BRACKET: 2.27481e-05 28983.2 -6.07854e+09 -2.1027e+09 4.55425e+09 ENERGY: 46 96447.5451 22592.6464 2192.0778 26.6213 -5070.1266 161195.0255 0.0000 0.0000 0.0000 277383.7894 0.0000 277383.7894 277383.7894 0.0000 843924.5820 990906.1200 49881.6000 843924.5820 990906.1200 BRACKET: 1.51654e-05 18633.9 -2.1027e+09 -1.7168e+08 4.55425e+09 ENERGY: 47 96876.9847 22655.9422 2170.5491 26.6403 -5069.0581 160727.7787 0.0000 0.0000 0.0000 277388.8369 0.0000 277388.8369 277388.8369 0.0000 840903.2069 995950.1048 49881.6000 840903.2069 995950.1048 BRACKET: 6.42398e-06 6177.28 -2.1027e+09 -1.7168e+08 1.84054e+08 ENERGY: 48 96655.0096 22623.1817 2181.5731 26.6305 -5069.6073 160926.3164 0.0000 0.0000 0.0000 277343.1039 0.0000 277343.1039 277343.1039 0.0000 842222.5875 993031.9179 49881.6000 842222.5875 993031.9179 BRACKET: 9.71271e-07 45.733 -1.7168e+08 -530555 1.84054e+08 NEW SEARCH DIRECTION INITIAL STEP: 8e-06 GRADIENT TOLERANCE: 422105 ENERGY: 49 96917.9587 22660.2092 2148.2223 26.7369 -5062.1254 139447.5456 0.0000 0.0000 0.0000 256138.5472 0.0000 256138.5472 256138.5472 0.0000 722023.8238 845062.7198 49881.6000 722023.8238 845062.7198 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 97247.1527 22732.2360 2110.8298 26.8444 -5054.8951 125669.7690 0.0000 0.0000 0.0000 242731.9367 0.0000 242731.9367 242731.9367 0.0000 644789.4625 756010.5214 49881.6000 644789.4625 756010.5214 ENERGY: 51 98082.9313 22988.6943 2023.0089 27.0622 -5040.9708 111588.6438 0.0000 0.0000 0.0000 229669.3696 0.0000 229669.3696 229669.3696 0.0000 565216.2166 672151.7759 49881.6000 565216.2166 672151.7759 ENERGY: 52 100339.8739 23945.7300 1809.9550 27.5099 -5014.1006 130907.7023 0.0000 0.0000 0.0000 252016.6704 0.0000 252016.6704 252016.6704 0.0000 671124.6852 832729.2619 49881.6000 671124.6852 832729.2619 BRACKET: 3.80065e-05 22347.3 -1.67609e+09 -4.57626e+08 2.72252e+09 ENERGY: 53 98416.9828 23112.0279 1989.0568 27.1376 -5036.3258 109990.4911 0.0000 0.0000 0.0000 228499.3703 0.0000 228499.3703 228499.3703 0.0000 556029.9568 665024.7715 49881.6000 556029.9568 665024.7715 BRACKET: 2.53377e-05 23517.3 -4.57626e+08 -8.01596e+07 2.72252e+09 ENERGY: 54 98587.3062 23178.5221 1971.9130 27.1743 -5034.0844 109801.0585 0.0000 0.0000 0.0000 228531.8897 0.0000 228531.8897 228531.8897 0.0000 554835.5198 665484.0663 49881.6000 554835.5198 665484.0663 BRACKET: 6.42882e-06 1170 -4.57626e+08 -8.01596e+07 1.12591e+08 ENERGY: 55 98487.7274 23139.3693 1981.9222 27.1529 -5035.3853 109862.9945 0.0000 0.0000 0.0000 228463.7810 0.0000 228463.7810 228463.7810 0.0000 555262.0178 664893.4351 49881.6000 555262.0178 664893.4351 BRACKET: 2.10099e-06 68.1086 -8.01596e+07 -445538 1.12591e+08 ENERGY: 56 98497.6064 23143.2192 1980.9274 27.1551 -5035.2554 109850.7545 0.0000 0.0000 0.0000 228464.4072 0.0000 228464.4072 228464.4072 0.0000 555185.5842 664911.5410 49881.6000 555185.5842 664911.5410 BRACKET: 1.00253e-06 35.5893 -8.01596e+07 -445538 1.07163e+07 ENERGY: 57 98488.7145 23139.7536 1981.8227 27.1532 -5035.3723 109861.7106 0.0000 0.0000 0.0000 228463.7823 0.0000 228463.7823 228463.7823 0.0000 555254.0479 664894.8495 49881.6000 555254.0479 664894.8495 BRACKET: 8.92685e-07 35.5893 -8.01596e+07 -445538 669414 ENERGY: 58 98488.1267 23139.5248 1981.8819 27.1530 -5035.3801 109862.4735 0.0000 0.0000 0.0000 228463.7798 0.0000 228463.7798 228463.7798 0.0000 555258.7846 664893.9968 49881.6000 555258.7846 664893.9968 BRACKET: 1.22051e-08 0.00249019 -445538 5523.18 669414 NEW SEARCH DIRECTION INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 212589 ENERGY: 59 97652.1675 22923.9122 1926.5063 27.3010 -5024.8695 94550.7103 0.0000 0.0000 0.0000 212055.7278 0.0000 212055.7278 212055.7278 0.0000 471001.7154 562578.6671 49881.6000 471001.7154 562578.6671 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 96926.0847 22736.6282 1870.6912 27.4511 -5014.7285 84859.8840 0.0000 0.0000 0.0000 201406.0107 0.0000 201406.0107 201406.0107 0.0000 418018.2255 496415.8965 49881.6000 418018.2255 496415.8965 ENERGY: 61 95791.9136 22453.2182 1763.8209 27.7574 -4995.1576 73806.0812 0.0000 0.0000 0.0000 188847.6337 0.0000 188847.6337 188847.6337 0.0000 358248.3118 400079.1886 49881.6000 358248.3118 400079.1886 ENERGY: 62 94730.0132 22311.2124 1618.6508 28.3942 -4957.2250 79582.1413 0.0000 0.0000 0.0000 193313.1869 0.0000 193313.1869 193313.1869 0.0000 393127.8325 174526.4116 49881.6000 393127.8325 174526.4116 BRACKET: 5.93823e-05 12558.4 -8.90537e+08 -4.09166e+08 8.33538e+08 ENERGY: 63 95188.8711 22324.3008 1692.2630 28.0033 -4980.2028 70933.6500 0.0000 0.0000 0.0000 185186.8852 0.0000 185186.8852 185186.8852 0.0000 343449.6404 329369.3763 49881.6000 343449.6404 329369.3763 BRACKET: 3.95882e-05 8126.3 -4.09166e+08 -5.13105e+07 8.33538e+08 ENERGY: 64 95117.2362 22312.2844 1682.6401 28.0418 -4977.8995 70977.4631 0.0000 0.0000 0.0000 185139.7660 0.0000 185139.7660 185139.7660 0.0000 343863.3855 317439.2648 49881.6000 343863.3855 317439.2648 BRACKET: 2.40717e-05 8173.42 -5.13105e+07 1.27254e+07 8.33538e+08 ENERGY: 65 95130.8874 22314.4746 1684.4998 28.0342 -4978.3534 70957.2494 0.0000 0.0000 0.0000 185136.7920 0.0000 185136.7920 185136.7920 0.0000 343718.0714 319824.1646 49881.6000 343718.0714 319824.1646 BRACKET: 2.40717e-06 50.0933 -5.13105e+07 -159615 1.27254e+07 NEW SEARCH DIRECTION INITIAL STEP: 3.2e-05 GRADIENT TOLERANCE: 84920 ENERGY: 66 93142.4639 21932.5881 1633.4657 28.0486 -4983.5827 59965.4514 0.0000 0.0000 0.0000 171718.4351 0.0000 171718.4351 171718.4351 0.0000 284753.8547 341457.0614 49881.6000 284753.8547 341457.0614 ENERGY: 67 91434.8809 21621.2622 1579.9359 28.0622 -4988.6472 54145.4116 0.0000 0.0000 0.0000 163820.9056 0.0000 163820.9056 163820.9056 0.0000 254422.9109 346067.4622 49881.6000 254422.9109 346067.4622 ENERGY: 68 88861.3787 21215.3792 1465.9648 28.0861 -4998.5571 52196.9023 0.0000 0.0000 0.0000 158769.1539 0.0000 158769.1539 158769.1539 0.0000 247118.8513 367116.0290 49881.6000 247118.8513 367116.0290 ENERGY: 69 87082.0861 21301.5099 1227.7315 28.1166 -5019.2788 122801.5755 0.0000 0.0000 0.0000 227421.7409 0.0000 227421.7409 227421.7409 0.0000 645211.9123 996993.8435 49881.6000 645211.9123 996993.8435 BRACKET: 0.000122903 68652.6 -2.87455e+08 4.52603e+07 2.53702e+09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 89141.6434 21252.9113 1481.7528 28.0831 -4997.2320 51749.0025 0.0000 0.0000 0.0000 158656.1613 0.0000 158656.1613 158656.1613 0.0000 244265.5700 361267.6901 49881.6000 244265.5700 361267.6901 BRACKET: 4.09678e-05 5164.74 -2.87455e+08 -3.59706e+06 4.52603e+07 ENERGY: 71 89112.7065 21248.9201 1480.1800 28.0834 -4997.3638 51782.9585 0.0000 0.0000 0.0000 158655.4847 0.0000 158655.4847 158655.4847 0.0000 244498.1317 361795.8568 49881.6000 244498.1317 361795.8568 BRACKET: 5.49981e-06 113.669 -3.59706e+06 1.13935e+06 4.52603e+07 ENERGY: 72 89119.6449 21249.8748 1480.5583 28.0834 -4997.3323 51774.5802 0.0000 0.0000 0.0000 158655.4092 0.0000 158655.4092 158655.4092 0.0000 244441.0170 361667.6249 49881.6000 244441.0170 361667.6249 BRACKET: 5.49981e-07 0.752062 -3.59706e+06 -2202.01 1.13935e+06 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 34555.3 ENERGY: 73 82754.4064 20548.2724 1421.9931 27.5400 -5002.0110 46804.8262 0.0000 0.0000 0.0000 146555.0270 0.0000 146555.0270 146555.0270 0.0000 223122.7707 319775.1005 49881.6000 223122.7707 319775.1005 ENERGY: 74 76950.1979 19946.6053 1362.7086 26.9899 -5006.3966 44371.3352 0.0000 0.0000 0.0000 137651.4402 0.0000 137651.4402 137651.4402 0.0000 215355.5341 291592.4339 49881.6000 215355.5341 291592.4339 ENERGY: 75 66994.6160 19062.6468 1249.1108 25.8702 -5013.8057 46941.4883 0.0000 0.0000 0.0000 129259.9264 0.0000 129259.9264 129259.9264 0.0000 238780.5110 243611.4336 49881.6000 238780.5110 243611.4336 ENERGY: 76 53399.5023 18646.0587 1060.9662 23.5613 -5020.4430 163101.6531 0.0000 0.0000 0.0000 231211.2986 0.0000 231211.2986 231211.2986 0.0000 899699.3635 -150273.1642 49881.6000 899699.3635 -150273.1642 BRACKET: 0.000243743 101951 -1.83702e+08 -5.01994e+06 1.98972e+09 ENERGY: 77 65262.8561 18939.2618 1227.9523 25.6433 -5015.0125 49175.3100 0.0000 0.0000 0.0000 129616.0110 0.0000 129616.0110 129616.0110 0.0000 253118.8373 231680.2917 49881.6000 253118.8373 231680.2917 BRACKET: 9.74971e-05 8391.51 -1.83702e+08 -5.01994e+06 5.07169e+07 ENERGY: 78 66817.6012 19049.4918 1246.9676 25.8475 -5013.9315 47129.9126 0.0000 0.0000 0.0000 129255.8891 0.0000 129255.8891 129255.8891 0.0000 240182.2720 242665.3674 49881.6000 240182.2720 242665.3674 BRACKET: 1.62495e-05 360.122 -5.01994e+06 68577.6 5.07169e+07 ENERGY: 79 66835.2642 19050.7991 1247.1817 25.8498 -5013.9190 47110.7440 0.0000 0.0000 0.0000 129255.9197 0.0000 129255.9197 129255.9197 0.0000 240057.9252 242778.4396 49881.6000 240057.9252 242778.4396 BRACKET: 1.47871e-05 360.122 -444813 68577.6 5.07169e+07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 66819.9581 19049.6662 1246.9962 25.8478 -5013.9298 47127.3499 0.0000 0.0000 0.0000 129255.8885 0.0000 129255.8885 129255.8885 0.0000 240165.6526 242680.4694 49881.6000 240165.6526 242680.4694 BRACKET: 1.62495e-07 0.0312763 -444813 -1.4286 68577.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 40227.1 ENERGY: 81 59608.9480 18526.9449 1222.6378 23.9647 -5049.5067 42129.1042 0.0000 0.0000 0.0000 116462.0930 0.0000 116462.0930 116462.0930 0.0000 218783.2791 261066.3156 49881.6000 218783.2791 261066.3156 ENERGY: 82 54200.0955 18401.3009 1203.2748 22.1184 -5081.0147 45259.5119 0.0000 0.0000 0.0000 114005.2869 0.0000 114005.2869 114005.2869 0.0000 240856.9060 260699.9047 49881.6000 240856.9060 260699.9047 ENERGY: 83 48697.4099 19349.6015 1182.1591 18.5691 -5131.3694 72129.6416 0.0000 0.0000 0.0000 136246.0117 0.0000 136246.0117 136246.0117 0.0000 393462.4785 272743.7186 49881.6000 393462.4785 272743.7186 BRACKET: 0.00016727 22240.7 -1.17223e+08 2.70655e+07 4.08692e+08 ENERGY: 84 55091.0490 18394.2642 1206.5528 22.4665 -5075.3361 44224.4092 0.0000 0.0000 0.0000 113863.4056 0.0000 113863.4056 113863.4056 0.0000 233704.7254 259766.2853 49881.6000 233704.7254 259766.2853 BRACKET: 5.57568e-05 2598.69 -1.17223e+08 -196251 2.70655e+07 ENERGY: 85 54999.0429 18394.3127 1206.2162 22.4316 -5075.9105 44318.5340 0.0000 0.0000 0.0000 113864.6270 0.0000 113864.6270 113864.6270 0.0000 234305.7427 259783.0806 49881.6000 234305.7427 259783.0806 BRACKET: 4.62094e-05 2598.69 -1.17223e+08 -196251 2.50002e+06 ENERGY: 86 55081.8193 18394.2625 1206.5191 22.4630 -5075.3935 44233.7288 0.0000 0.0000 0.0000 113863.3991 0.0000 113863.3991 113863.3991 0.0000 233764.3356 259767.8512 49881.6000 233764.3356 259767.8512 BRACKET: 1.06082e-06 1.22792 -196251 73120.6 2.50002e+06 ENERGY: 87 55084.3312 18394.2628 1206.5282 22.4639 -5075.3781 44231.1898 0.0000 0.0000 0.0000 113863.3978 0.0000 113863.3978 113863.3978 0.0000 233748.0967 259767.4217 49881.6000 233748.0967 259767.4217 BRACKET: 1.06082e-07 0.00776065 -196251 -214.352 73120.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 29808.3 ENERGY: 88 51531.6665 18648.7439 1285.9393 20.1205 -5110.5442 34523.8759 0.0000 0.0000 0.0000 100899.8019 0.0000 100899.8019 100899.8019 0.0000 181680.1202 232614.4044 49881.6000 181680.1202 232614.4044 ENERGY: 89 49237.7737 19171.5069 1388.6011 17.9263 -5142.3547 30431.8308 0.0000 0.0000 0.0000 95105.2840 0.0000 95105.2840 95105.2840 0.0000 159716.4969 224871.5780 49881.6000 159716.4969 224871.5780 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 48429.3340 20957.1780 1627.7532 14.0090 -5196.4043 36869.8925 0.0000 0.0000 0.0000 102701.7624 0.0000 102701.7624 102701.7624 0.0000 193568.1360 304667.9381 49881.6000 193568.1360 304667.9381 BRACKET: 0.000177847 7596.48 -1.51528e+08 -4.68472e+07 2.0311e+08 ENERGY: 91 48647.3476 19469.1765 1437.0615 17.0459 -5154.8092 30041.4775 0.0000 0.0000 0.0000 94457.2999 0.0000 94457.2999 94457.2999 0.0000 157484.9226 228332.4312 49881.6000 157484.9226 228332.4312 BRACKET: 0.000118565 8244.46 -4.68472e+07 -4.72537e+06 2.0311e+08 ENERGY: 92 48484.4686 19591.6714 1455.6931 16.7242 -5159.3137 30099.3565 0.0000 0.0000 0.0000 94488.6000 0.0000 94488.6000 94488.6000 0.0000 157748.3889 230927.1355 49881.6000 157748.3889 230927.1355 BRACKET: 3.43912e-05 647.984 -4.68472e+07 -4.72537e+06 1.1486e+07 ENERGY: 93 48596.4266 19504.4013 1442.4896 16.9513 -5156.1361 30046.6634 0.0000 0.0000 0.0000 94450.7961 0.0000 94450.7961 94450.7961 0.0000 157499.5133 229013.2437 49881.6000 157499.5133 229013.2437 BRACKET: 9.35263e-06 37.8038 -4.72537e+06 -21277.7 1.1486e+07 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 13387.8 ENERGY: 94 43860.7735 19386.0553 1497.3485 15.2222 -5171.6651 26566.0824 0.0000 0.0000 0.0000 86153.8168 0.0000 86153.8168 86153.8168 0.0000 141002.1079 205378.9886 49881.6000 141002.1079 205378.9886 ENERGY: 95 39791.1877 19390.5427 1556.0237 13.6465 -5186.3928 24259.5288 0.0000 0.0000 0.0000 79824.5366 0.0000 79824.5366 79824.5366 0.0000 130369.5609 188909.4502 49881.6000 130369.5609 188909.4502 ENERGY: 96 33652.6440 19766.3681 1677.0771 10.9409 -5213.6256 22488.5461 0.0000 0.0000 0.0000 72381.9505 0.0000 72381.9505 72381.9505 0.0000 122727.6504 173515.6676 49881.6000 122727.6504 173515.6676 ENERGY: 97 29343.6993 21927.6785 1891.7595 7.1961 -5260.5757 39561.3927 0.0000 0.0000 0.0000 87471.1504 0.0000 87471.1504 87471.1504 0.0000 214525.9405 278026.5969 49881.6000 214525.9405 278026.5969 BRACKET: 0.000421091 15089.2 -7.73861e+07 -2.81965e+07 2.0061e+08 ENERGY: 98 32156.5971 20006.9930 1717.8891 10.1428 -5222.3647 22804.7894 0.0000 0.0000 0.0000 71474.0466 0.0000 71474.0466 71474.0466 0.0000 124758.1006 174136.4141 49881.6000 124758.1006 174136.4141 BRACKET: 0.000280727 15997.1 -2.81965e+07 -8.97856e+06 2.0061e+08 ENERGY: 99 31548.8089 20142.7171 1737.1227 9.7823 -5226.4630 23171.9407 0.0000 0.0000 0.0000 71383.9087 0.0000 71383.9087 71383.9087 0.0000 126771.1889 175738.2587 49881.6000 126771.1889 175738.2587 BRACKET: 0.000232431 16087.2 -8.97856e+06 1.37103e+06 2.0061e+08 Info: Initial time: 2 CPUs 0.661328 s/step 7.65426 days/ns 26613 kB memory TIMING: 100 CPU: 67.5078, 0.661328/step Wall: 67.5078, 0.661328/step, 0.165332 hours remaining, 26613 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 31624.0493 20124.2626 1734.6284 9.8285 -5225.9320 23115.0446 0.0000 0.0000 0.0000 71381.8813 0.0000 71381.8813 71381.8813 0.0000 126462.7128 175472.5962 49881.6000 126462.7128 175472.5962 BRACKET: 2.32431e-05 92.1653 -8.97856e+06 -32963.4 1.37103e+06 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 ENERGY: 101 31616.4694 20126.0982 1734.8781 9.8239 -5225.9852 23120.6083 0.0000 0.0000 0.0000 71381.8926 0.0000 71381.8926 71381.8926 0.0000 126492.9220 175498.3702 49881.6000 126492.9220 175498.3702 BRACKET: 2.05111e-05 92.1653 -8.97856e+06 -32963.4 106677 ENERGY: 102 31622.2644 20124.6943 1734.6872 9.8274 -5225.9446 23116.3514 0.0000 0.0000 0.0000 71381.8801 0.0000 71381.8801 71381.8801 0.0000 126469.8084 175478.6450 49881.6000 126469.8084 175478.6450 BRACKET: 3.03547e-07 0.0125101 -32963.4 -117.603 106677 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 15305.5 ENERGY: 103 25174.0819 19979.6357 1746.1229 8.0645 -5256.8726 19552.7678 0.0000 0.0000 0.0000 61203.8002 0.0000 61203.8002 61203.8002 0.0000 108796.9607 155535.7560 49881.6000 108796.9607 155535.7560 ENERGY: 104 21546.0970 20324.9619 1761.8698 6.7543 -5284.5482 23436.9681 0.0000 0.0000 0.0000 61792.1030 0.0000 61792.1030 61792.1030 0.0000 130037.1616 197213.9633 49881.6000 130037.1616 197213.9633 BRACKET: 0.000207936 10178.1 -1.53055e+08 -5.08691e+07 8.35451e+07 ENERGY: 105 23194.5008 20074.3125 1752.6528 7.4206 -5269.6943 20079.6432 0.0000 0.0000 0.0000 59838.8357 0.0000 59838.8357 59838.8357 0.0000 111895.4434 162595.9189 49881.6000 111895.4434 162595.9189 BRACKET: 0.000103968 1953.27 -5.08691e+07 -5.46834e+06 8.35451e+07 ENERGY: 106 22991.5588 20092.6989 1753.5115 7.3480 -5271.2191 20252.4637 0.0000 0.0000 0.0000 59826.3618 0.0000 59826.3618 59826.3618 0.0000 112836.5045 164440.4303 49881.6000 112836.5045 164440.4303 BRACKET: 5.71876e-05 1965.74 -5.46834e+06 1.16194e+06 8.35451e+07 ENERGY: 107 23026.2164 20089.3972 1753.3613 7.3605 -5270.9544 20220.4121 0.0000 0.0000 0.0000 59825.7930 0.0000 59825.7930 59825.7930 0.0000 112662.2873 164100.7088 49881.6000 112662.2873 164100.7088 BRACKET: 5.71876e-06 13.0426 -5.46834e+06 -14693 1.16194e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 11137.1 ENERGY: 108 20013.4239 20011.8214 1721.9684 6.8786 -5281.5670 18088.4378 0.0000 0.0000 0.0000 54560.9632 0.0000 54560.9632 54560.9632 0.0000 102450.2796 142550.0704 49881.6000 102450.2796 142550.0704 ENERGY: 109 17588.8522 20043.4281 1694.1197 6.4593 -5291.7145 16777.9675 0.0000 0.0000 0.0000 50819.1122 0.0000 50819.1122 50819.1122 0.0000 96262.3694 129605.3989 49881.6000 96262.3694 129605.3989 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 14466.2750 20432.5033 1650.3545 5.8064 -5310.7908 15436.9077 0.0000 0.0000 0.0000 46681.0561 0.0000 46681.0561 46681.0561 0.0000 89338.9692 114708.5296 49881.6000 89338.9692 114708.5296 ENERGY: 111 14784.1492 22465.9475 1612.8798 5.2247 -5343.9209 17248.8232 0.0000 0.0000 0.0000 50773.1035 0.0000 50773.1035 50773.1035 0.0000 93802.2574 112382.5144 49881.6000 93802.2574 112382.5144 BRACKET: 0.000336697 4138.06 -5.56845e+07 -1.90091e+07 6.19236e+07 ENERGY: 112 13737.6301 20796.3708 1634.5248 5.5672 -5319.9251 15247.5380 0.0000 0.0000 0.0000 46101.7057 0.0000 46101.7057 46101.7057 0.0000 87722.1302 110432.3052 49881.6000 87722.1302 110432.3052 BRACKET: 0.000224465 4671.4 -1.90091e+07 -1.15955e+06 6.19236e+07 ENERGY: 113 13632.5581 20923.1992 1630.7419 5.5093 -5322.5108 15257.1870 0.0000 0.0000 0.0000 46126.6847 0.0000 46126.6847 46126.6847 0.0000 87490.7989 109553.3315 49881.6000 87490.7989 109553.3315 BRACKET: 7.40074e-05 579.35 -1.90091e+07 -1.15955e+06 4.16198e+06 ENERGY: 114 13710.5645 20823.2903 1633.6663 5.5541 -5320.4934 15246.9980 0.0000 0.0000 0.0000 46099.5798 0.0000 46099.5798 46099.5798 0.0000 87661.0736 110225.0537 49881.6000 87661.0736 110225.0537 BRACKET: 1.67175e-05 27.1049 -1.15955e+06 -3906.27 4.16198e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 5023.13 ENERGY: 115 11031.8002 20542.7051 1574.7733 5.3622 -5334.8862 12887.2521 0.0000 0.0000 0.0000 40707.0068 0.0000 40707.0068 40707.0068 0.0000 77708.7454 93601.0947 49881.6000 77708.7454 93601.0947 ENERGY: 116 9180.9831 20436.3590 1520.0800 5.2067 -5348.2371 11802.0281 0.0000 0.0000 0.0000 37596.4199 0.0000 37596.4199 37596.4199 0.0000 74072.1847 84536.7858 49881.6000 74072.1847 84536.7858 ENERGY: 117 7798.2119 20746.1351 1439.8058 5.0078 -5372.1255 12978.2737 0.0000 0.0000 0.0000 37595.3088 0.0000 37595.3088 37595.3088 0.0000 82833.8986 83426.0390 49881.6000 82833.8986 83426.0390 ENERGY: 118 12868.4956 23331.6089 1533.3164 5.0849 -5410.6294 60294.3818 0.0000 0.0000 0.0000 92622.2581 0.0000 92622.2581 92622.2581 0.0000 341572.0794 268018.3752 49881.6000 341572.0794 268018.3752 BRACKET: 0.000810379 55026.9 -1.55601e+07 1.76278e+07 2.55487e+08 ENERGY: 119 8117.7515 20505.0462 1473.3387 5.0883 -5360.6363 11755.1746 0.0000 0.0000 0.0000 36495.7630 0.0000 36495.7630 36495.7630 0.0000 75325.3628 80916.7891 49881.6000 75325.3628 80916.7891 BRACKET: 0.000270126 1100.66 -1.55601e+07 -507874 1.76278e+07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 8053.1333 20521.4639 1469.2963 5.0785 -5361.8243 11812.6214 0.0000 0.0000 0.0000 36499.7691 0.0000 36499.7691 36499.7691 0.0000 75752.8362 80864.1603 49881.6000 75752.8362 80864.1603 BRACKET: 0.000148598 1100.66 -1.55601e+07 -507874 1.10638e+06 ENERGY: 121 8096.5557 20510.0418 1472.0483 5.0852 -5361.0125 11771.9573 0.0000 0.0000 0.0000 36494.6759 0.0000 36494.6759 36494.6759 0.0000 75453.6978 80893.7172 49881.6000 75453.6978 80893.7172 BRACKET: 1.35032e-05 5.09321 -507874 -1743.66 1.10638e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 5309.98 ENERGY: 122 6245.6773 19617.3739 1420.0778 4.9099 -5414.8998 8874.4785 0.0000 0.0000 0.0000 30747.6176 0.0000 30747.6176 30747.6176 0.0000 62725.9488 66473.0550 49881.6000 62725.9488 66473.0550 ENERGY: 123 6886.9104 19480.4588 1422.0254 4.8447 -5464.3717 8612.2936 0.0000 0.0000 0.0000 30942.1613 0.0000 30942.1613 30942.1613 0.0000 61319.4411 67775.0915 49881.6000 61319.4411 67775.0915 BRACKET: 0.000419502 5747.06 -5.30998e+07 -1.07546e+07 1.281e+07 ENERGY: 124 6257.0451 19458.8619 1412.3281 4.8666 -5438.1954 8540.0160 0.0000 0.0000 0.0000 30234.9223 0.0000 30234.9223 30234.9223 0.0000 61296.5073 65151.4259 49881.6000 61296.5073 65151.4259 BRACKET: 0.000209751 707.239 -1.07546e+07 -20337.9 1.281e+07 ENERGY: 125 6291.2151 19450.9039 1412.3198 4.8630 -5440.8683 8523.1909 0.0000 0.0000 0.0000 30241.6245 0.0000 30241.6245 30241.6245 0.0000 61207.5649 65173.5133 49881.6000 61207.5649 65173.5133 BRACKET: 0.000107869 512.695 -1.07546e+07 -20337.9 1.2049e+06 ENERGY: 126 6260.1615 19457.9652 1412.3182 4.8662 -5438.4629 8538.1206 0.0000 0.0000 0.0000 30234.9689 0.0000 30234.9689 30234.9689 0.0000 61286.8679 65151.7603 49881.6000 61286.8679 65151.7603 BRACKET: 9.76809e-05 512.695 -1.07546e+07 -20337.9 102097 ENERGY: 127 6257.5564 19458.7119 1412.3263 4.8666 -5438.2397 8539.6989 0.0000 0.0000 0.0000 30234.9204 0.0000 30234.9204 30234.9204 0.0000 61294.8996 65151.4526 49881.6000 61294.8996 65151.4526 BRACKET: 1.13202e-06 0.0484382 -20337.9 -68.6242 102097 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 1669.78 ENERGY: 128 5198.7210 18689.0859 1417.4290 4.8388 -5471.0480 8143.4270 0.0000 0.0000 0.0000 27982.4537 0.0000 27982.4537 27982.4537 0.0000 60842.3751 63595.0784 49881.6000 60842.3751 63595.0784 ENERGY: 129 4443.2536 18045.5370 1439.2848 4.8665 -5503.4970 7864.0760 0.0000 0.0000 0.0000 26293.5209 0.0000 26293.5209 26293.5209 0.0000 60609.2149 62895.1140 49881.6000 60609.2149 62895.1140 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 3827.0428 17129.4785 1538.8974 5.0910 -5567.3132 7646.8804 0.0000 0.0000 0.0000 24580.0770 0.0000 24580.0770 24580.0770 0.0000 60766.0782 64328.2190 49881.6000 60766.0782 64328.2190 ENERGY: 131 5944.5497 16764.3945 1916.9275 6.2367 -5690.6387 8887.4208 0.0000 0.0000 0.0000 27828.8904 0.0000 27828.8904 27828.8904 0.0000 65404.5277 84099.0002 49881.6000 65404.5277 84099.0002 BRACKET: 0.000911795 3248.81 -9.2775e+06 -2.0095e+06 1.29361e+07 ENERGY: 132 3861.0533 16964.1680 1578.9852 5.1922 -5584.4998 7670.5499 0.0000 0.0000 0.0000 24495.4488 0.0000 24495.4488 24495.4488 0.0000 60860.0231 65365.3477 49881.6000 60860.0231 65365.3477 BRACKET: 0.000607863 3333.44 -2.0095e+06 -27898 1.29361e+07 ENERGY: 133 3926.0896 16878.4206 1606.9017 5.2650 -5595.3027 7705.5321 0.0000 0.0000 0.0000 24526.9063 0.0000 24526.9063 24526.9063 0.0000 61044.3036 66296.4934 49881.6000 61044.3036 66296.4934 BRACKET: 0.00013553 84.6282 -2.0095e+06 -27898 1.22716e+06 ENERGY: 134 3866.0497 16954.9410 1581.6899 5.1992 -5585.5820 7673.3338 0.0000 0.0000 0.0000 24495.6314 0.0000 24495.6314 24495.6314 0.0000 60876.6590 65451.2406 49881.6000 60876.6590 65451.2406 BRACKET: 8.82966e-05 84.6282 -2.0095e+06 -27898 97477.6 ENERGY: 135 3862.1356 16962.1029 1579.5851 5.1937 -5584.7406 7671.1557 0.0000 0.0000 0.0000 24495.4325 0.0000 24495.4325 24495.4325 0.0000 60863.6893 65384.3161 49881.6000 60863.6893 65384.3161 BRACKET: 5.24815e-06 0.19899 -27898 -10.7502 97477.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 1128.94 ENERGY: 136 3236.9794 15944.4856 1550.9019 5.6650 -5640.5505 7063.7546 0.0000 0.0000 0.0000 22161.2359 0.0000 22161.2359 22161.2359 0.0000 58861.7718 59527.0102 49881.6000 58861.7718 59527.0102 ENERGY: 137 3099.3588 15181.3692 1523.3552 6.3548 -5695.3273 6770.9188 0.0000 0.0000 0.0000 20886.0296 0.0000 20886.0296 20886.0296 0.0000 57892.2503 57234.5174 49881.6000 57892.2503 57234.5174 ENERGY: 138 4257.0345 14439.8439 1478.2278 8.4025 -5801.9517 6723.2776 0.0000 0.0000 0.0000 21104.8347 0.0000 21104.8347 21104.8347 0.0000 56427.1719 57408.3355 49881.6000 56427.1719 57408.3355 BRACKET: 0.000783261 1275.21 -6.79072e+06 -3.04796e+06 3.83326e+06 ENERGY: 139 3375.4772 14725.1449 1501.4233 7.1443 -5742.6639 6673.9185 0.0000 0.0000 0.0000 20540.4442 0.0000 20540.4442 20540.4442 0.0000 57210.1859 56664.6210 49881.6000 57210.1859 56664.6210 BRACKET: 0.000522174 564.391 -3.04796e+06 17340.5 3.83326e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 3331.3087 14761.6276 1503.4869 7.0575 -5737.9635 6677.9936 0.0000 0.0000 0.0000 20543.5108 0.0000 20543.5108 20543.5108 0.0000 57274.4236 56672.6251 49881.6000 57274.4236 56672.6251 BRACKET: 0.000315596 564.391 -284637 17340.5 3.83326e+06 ENERGY: 141 3370.8956 14728.7013 1501.6282 7.1355 -5742.1943 6674.2726 0.0000 0.0000 0.0000 20540.4389 0.0000 20540.4389 20540.4389 0.0000 57216.5886 56664.9709 49881.6000 57216.5886 56664.9709 BRACKET: 2.29532e-05 3.07192 -284637 -12827 17340.5 ENERGY: 142 3372.8354 14727.1896 1501.5412 7.1392 -5742.3936 6674.1209 0.0000 0.0000 0.0000 20540.4327 0.0000 20540.4327 20540.4327 0.0000 57213.8712 56664.8105 49881.6000 57213.8712 56664.8105 BRACKET: 2.29532e-06 0.0115052 -12827 -23.8844 17340.5 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 950.857 ENERGY: 143 2799.3502 13892.3937 1372.1340 7.8620 -5788.2188 6356.7145 0.0000 0.0000 0.0000 18640.2355 0.0000 18640.2355 18640.2355 0.0000 55991.1577 54046.8252 49881.6000 55991.1577 54046.8252 ENERGY: 144 2511.9952 13265.3862 1256.0322 8.7033 -5833.4681 6178.7072 0.0000 0.0000 0.0000 17387.3559 0.0000 17387.3559 17387.3559 0.0000 54963.0757 52516.6637 49881.6000 54963.0757 52516.6637 ENERGY: 145 2811.2844 12637.6528 1092.4488 10.7374 -5922.3741 6208.6575 0.0000 0.0000 0.0000 16838.4068 0.0000 16838.4068 16838.4068 0.0000 53433.0730 52504.3459 49881.6000 53433.0730 52504.3459 ENERGY: 146 7155.2165 13800.2913 1140.7952 16.1807 -6094.5486 8093.6314 0.0000 0.0000 0.0000 24111.5664 0.0000 24111.5664 24111.5664 0.0000 53442.1763 65930.0196 49881.6000 53442.1763 65930.0196 BRACKET: 0.00140442 7273.16 -3.97046e+06 1.66297e+06 1.43485e+07 ENERGY: 147 2600.6960 12735.5472 1128.9635 10.0927 -5896.5174 6146.7542 0.0000 0.0000 0.0000 16725.5363 0.0000 16725.5363 16725.5363 0.0000 53914.1986 52197.5681 49881.6000 53914.1986 52197.5681 BRACKET: 0.00046814 661.82 -3.97046e+06 -14098.5 1.66297e+06 ENERGY: 148 2617.1093 12722.5569 1124.8486 10.1554 -5899.1112 6150.9263 0.0000 0.0000 0.0000 16726.4854 0.0000 16726.4854 16726.4854 0.0000 53868.3015 52217.6757 49881.6000 53868.3015 52217.6757 BRACKET: 0.000344594 661.82 -3.97046e+06 -14098.5 152442 ENERGY: 149 2602.2911 12734.2161 1128.5475 10.0990 -5896.7766 6147.1515 0.0000 0.0000 0.0000 16725.5285 0.0000 16725.5285 16725.5285 0.0000 53909.5879 52199.4302 49881.6000 53909.5879 52199.4302 BRACKET: 1.37274e-05 0.956826 -14098.5 2544.78 152442 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 2602.0432 12734.4220 1128.6119 10.0980 -5896.7364 6147.0896 0.0000 0.0000 0.0000 16725.5283 0.0000 16725.5283 16725.5283 0.0000 53910.3027 52199.1396 49881.6000 53910.3027 52199.1396 BRACKET: 1.37274e-06 0.00797743 -14098.5 -35.7146 2544.78 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 674.339 ENERGY: 151 1858.0701 11771.3889 1060.0899 10.3220 -5969.1808 5771.2475 0.0000 0.0000 0.0000 14501.9375 0.0000 14501.9375 14501.9375 0.0000 50527.2024 50086.8587 49881.6000 50527.2024 50086.8587 ENERGY: 152 2261.5008 11443.6478 1004.5701 10.6453 -6041.5235 5613.0032 0.0000 0.0000 0.0000 14291.8436 0.0000 14291.8436 14291.8436 0.0000 46466.5699 49902.7117 49881.6000 46466.5699 49902.7117 ENERGY: 153 6749.6168 12621.4810 953.7472 11.5775 -6186.1410 6030.0304 0.0000 0.0000 0.0000 20180.3119 0.0000 20180.3119 20180.3119 0.0000 36658.4323 56534.4118 49881.6000 36658.4323 56534.4118 BRACKET: 0.00142969 5888.47 -2.57213e+06 1.71204e+06 1.07743e+07 ENERGY: 154 1960.1439 11498.5159 1024.7651 10.5051 -6012.7685 5649.4966 0.0000 0.0000 0.0000 14130.6579 0.0000 14130.6579 14130.6579 0.0000 48257.7812 49831.1597 49881.6000 48257.7812 49831.1597 BRACKET: 0.000476565 371.28 -2.57213e+06 -7081.67 1.71204e+06 ENERGY: 155 1981.8161 11488.5724 1022.6262 10.5184 -6015.6448 5644.2543 0.0000 0.0000 0.0000 14132.1425 0.0000 14132.1425 14132.1425 0.0000 48094.7029 49834.9802 49881.6000 48094.7029 49834.9802 BRACKET: 0.000306025 371.28 -2.57213e+06 -7081.67 163845 ENERGY: 156 1962.2270 11497.4768 1024.5501 10.5064 -6013.0562 5648.9566 0.0000 0.0000 0.0000 14130.6606 0.0000 14130.6606 14130.6606 0.0000 48241.5233 49831.3996 49881.6000 48241.5233 49831.3996 BRACKET: 0.000288971 371.28 -2.57213e+06 -7081.67 10001.3 ENERGY: 157 1961.0101 11498.0814 1024.6754 10.5056 -6012.8885 5649.2710 0.0000 0.0000 0.0000 14130.6551 0.0000 14130.6551 14130.6551 0.0000 48251.0050 49831.2564 49881.6000 48251.0050 49831.2564 BRACKET: 1.89489e-06 0.00550629 -7081.67 40.1164 10001.3 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 489.452 ENERGY: 158 1599.5989 10623.0653 988.8327 9.8276 -6082.1920 5261.7266 0.0000 0.0000 0.0000 12400.8591 0.0000 12400.8591 12400.8591 0.0000 44251.0901 47117.1451 49881.6000 44251.0901 47117.1451 ENERGY: 159 1800.0258 10135.6075 961.9763 9.2264 -6149.8183 5045.9994 0.0000 0.0000 0.0000 11803.0171 0.0000 11803.0171 11803.0171 0.0000 40143.2578 45881.9219 49881.6000 40143.2578 45881.9219 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 4049.0431 10284.3246 944.4945 8.2455 -6280.0486 5080.1099 0.0000 0.0000 0.0000 14086.1690 0.0000 14086.1690 14086.1690 0.0000 31248.5633 47559.3210 49881.6000 31248.5633 47559.3210 BRACKET: 0.00140609 2283.15 -2.48652e+06 -58293.6 4.9829e+06 ENERGY: 161 1910.5545 10084.0633 957.8996 9.1152 -6163.1422 5022.0590 0.0000 0.0000 0.0000 11820.5494 0.0000 11820.5494 11820.5494 0.0000 39275.8981 45780.3355 49881.6000 39275.8981 45780.3355 BRACKET: 0.000562435 597.842 -2.48652e+06 -58293.6 432724 ENERGY: 162 1811.8983 10128.6896 961.4676 9.2130 -6151.4057 5042.8283 0.0000 0.0000 0.0000 11802.6911 0.0000 11802.6911 11802.6911 0.0000 40013.4455 45839.7403 49881.6000 40013.4455 45839.7403 BRACKET: 9.37392e-05 17.8582 -58293.6 -71.3739 432724 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 524.789 ENERGY: 163 1409.2811 9398.4051 903.7465 8.3990 -6226.3685 4735.5895 0.0000 0.0000 0.0000 10229.0527 0.0000 10229.0527 10229.0527 0.0000 37051.7014 42909.1364 49881.6000 37051.7014 42909.1364 ENERGY: 164 1480.3477 9053.8979 875.9217 7.7526 -6299.8847 4564.2816 0.0000 0.0000 0.0000 9682.3167 0.0000 9682.3167 9682.3167 0.0000 33886.2361 41234.1495 49881.6000 33886.2361 41234.1495 ENERGY: 165 3227.9766 9495.2484 912.8621 6.9377 -6442.5042 4664.9858 0.0000 0.0000 0.0000 11865.5064 0.0000 11865.5064 11865.5064 0.0000 27200.8213 42278.5923 49881.6000 27200.8213 42278.5923 BRACKET: 0.00118631 2183.19 -2.69767e+06 -48112.7 5.67625e+06 ENERGY: 166 1555.2120 9030.8344 874.0574 7.6429 -6314.4146 4546.6872 0.0000 0.0000 0.0000 9700.0193 0.0000 9700.0193 9700.0193 0.0000 33290.0684 41118.1378 49881.6000 33290.0684 41118.1378 BRACKET: 0.000474524 546.736 -2.69767e+06 -48112.7 496713 ENERGY: 167 1486.8955 9050.9084 875.6793 7.7414 -6301.3408 4562.2663 0.0000 0.0000 0.0000 9682.1501 0.0000 9682.1501 9682.1501 0.0000 33878.4168 41271.5553 49881.6000 33878.4168 41271.5553 BRACKET: 7.90873e-05 17.8692 -48112.7 6127.51 496713 ENERGY: 168 1486.1475 9051.2376 875.7060 7.7426 -6301.1771 4562.4905 0.0000 0.0000 0.0000 9682.1471 0.0000 9682.1471 9682.1471 0.0000 33885.7472 41273.7599 49881.6000 33885.7472 41273.7599 BRACKET: 7.90873e-06 0.169617 -48112.7 14.3376 6127.51 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 421.103 ENERGY: 169 1234.2571 8537.1818 855.3288 7.4905 -6364.1622 4140.9528 0.0000 0.0000 0.0000 8411.0488 0.0000 8411.0488 8411.0488 0.0000 31050.3806 36998.2978 49881.6000 31050.3806 36998.2978 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 1474.5173 8301.4527 846.5663 7.3817 -6427.0902 3839.9387 0.0000 0.0000 0.0000 8042.7666 0.0000 8042.7666 8042.7666 0.0000 27992.8599 33711.7017 49881.6000 27992.8599 33711.7017 ENERGY: 171 3485.6974 8667.0749 866.0421 7.6033 -6552.5025 3603.9837 0.0000 0.0000 0.0000 10077.8989 0.0000 10077.8989 10077.8989 0.0000 21235.4781 30283.1802 49881.6000 21235.4781 30283.1802 BRACKET: 0.00122732 2035.13 -2.00475e+06 208548 4.8394e+06 ENERGY: 172 1428.0500 8312.4340 846.8970 7.3861 -6420.8018 3864.8268 0.0000 0.0000 0.0000 8038.7921 0.0000 8038.7921 8038.7921 0.0000 28354.4918 34041.5751 49881.6000 28354.4918 34041.5751 BRACKET: 0.000409106 372.257 -2.00475e+06 -14159.5 208548 ENERGY: 173 1432.4705 8311.2099 846.8584 7.3856 -6421.4306 3862.2860 0.0000 0.0000 0.0000 8038.7798 0.0000 8038.7798 8038.7798 0.0000 28323.0219 34012.7304 49881.6000 28323.0219 34012.7304 BRACKET: 4.09106e-05 3.98678 -14159.5 8091.61 208548 ENERGY: 174 1430.8552 8311.6523 846.8723 7.3858 -6421.2017 3863.2098 0.0000 0.0000 0.0000 8038.7737 0.0000 8038.7737 8038.7737 0.0000 28334.4840 34023.2225 49881.6000 28334.4840 34023.2225 BRACKET: 4.09106e-06 0.0184577 -14159.5 -10.6025 8091.61 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 367.082 ENERGY: 175 1251.0905 7819.6413 830.3025 7.7270 -6467.4686 3524.0747 0.0000 0.0000 0.0000 6965.3674 0.0000 6965.3674 6965.3674 0.0000 26445.9300 30622.4425 49881.6000 26445.9300 30622.4425 ENERGY: 176 1444.5332 7543.0404 824.9305 8.1813 -6513.7160 3316.1591 0.0000 0.0000 0.0000 6623.1284 0.0000 6623.1284 6623.1284 0.0000 24560.0919 28425.5635 49881.6000 24560.0919 28425.5635 ENERGY: 177 2994.2003 7635.3325 843.0998 9.4469 -6605.8524 3350.7968 0.0000 0.0000 0.0000 8227.0240 0.0000 8227.0240 8227.0240 0.0000 21243.0324 28693.4511 49881.6000 21243.0324 28693.4511 BRACKET: 0.00117756 1603.9 -1.80343e+06 65198.4 4.15962e+06 ENERGY: 178 1408.1628 7560.9920 824.9898 8.1306 -6509.0935 3331.0960 0.0000 0.0000 0.0000 6624.2778 0.0000 6624.2778 6624.2778 0.0000 24827.0265 28667.9282 49881.6000 24827.0265 28667.9282 BRACKET: 0.00082429 1603.9 -123606 65198.4 4.15962e+06 ENERGY: 179 1431.5526 7548.9906 824.9394 8.1637 -6512.1210 3321.1623 0.0000 0.0000 0.0000 6622.6876 0.0000 6622.6876 6622.6876 0.0000 24706.5486 28562.1005 49881.6000 24706.5486 28562.1005 BRACKET: 3.92519e-05 1.59013 -123606 -23.4281 65198.4 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 293.745 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 1235.1750 7119.3440 817.1298 8.6913 -6548.0996 3124.7795 0.0000 0.0000 0.0000 5757.0200 0.0000 5757.0200 5757.0200 0.0000 24234.6883 27420.8918 49881.6000 24234.6883 27420.8918 ENERGY: 181 1350.1499 6878.1951 825.0916 9.2955 -6583.5755 3019.3385 0.0000 0.0000 0.0000 5498.4952 0.0000 5498.4952 5498.4952 0.0000 23642.6602 27206.1684 49881.6000 23642.6602 27206.1684 ENERGY: 182 2563.3795 6951.4215 887.3354 10.7364 -6652.9175 3151.4339 0.0000 0.0000 0.0000 6911.3893 0.0000 6911.3893 6911.3893 0.0000 22471.5119 30778.7152 49881.6000 22471.5119 30778.7152 BRACKET: 0.00119114 1412.89 -1.42073e+06 126684 3.54821e+06 ENERGY: 183 1324.3576 6893.8456 823.5893 9.2317 -6580.0516 3025.6161 0.0000 0.0000 0.0000 5496.5886 0.0000 5496.5886 5496.5886 0.0000 23705.6402 27181.1377 49881.6000 23705.6402 27181.1377 BRACKET: 0.000397048 260.431 -1.42073e+06 -30540.9 126684 ENERGY: 184 1329.1195 6890.6568 823.8691 9.2440 -6580.7367 3024.3183 0.0000 0.0000 0.0000 5496.4709 0.0000 5496.4709 5496.4709 0.0000 23693.3887 27185.0796 49881.6000 23693.3887 27185.0796 BRACKET: 3.97048e-05 2.02422 -30540.9 -33.8697 126684 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 249.774 ENERGY: 185 1150.1373 6508.6068 834.3357 9.6190 -6617.2864 2877.1236 0.0000 0.0000 0.0000 4762.5360 0.0000 4762.5360 4762.5360 0.0000 23572.8677 26348.2255 49881.6000 23572.8677 26348.2255 ENERGY: 186 1228.8789 6266.0709 851.4783 10.0285 -6653.6510 2793.3575 0.0000 0.0000 0.0000 4496.1631 0.0000 4496.1631 4496.1631 0.0000 23334.0708 26233.6163 49881.6000 23334.0708 26233.6163 ENERGY: 187 2191.3984 6212.9179 904.7296 10.9502 -6725.8604 2815.2020 0.0000 0.0000 0.0000 5409.3377 0.0000 5409.3377 5409.3377 0.0000 22620.8511 28346.4867 49881.6000 22620.8511 28346.4867 BRACKET: 0.00116148 913.175 -1.2937e+06 -78602.7 2.47512e+06 ENERGY: 188 1276.1168 6234.6639 855.6822 10.1145 -6660.9023 2783.9289 0.0000 0.0000 0.0000 4499.6040 0.0000 4499.6040 4499.6040 0.0000 23268.8447 26293.8633 49881.6000 23268.8447 26293.8633 BRACKET: 0.000464592 266.373 -1.2937e+06 -78602.7 167713 ENERGY: 189 1242.8139 6255.4143 852.7934 10.0558 -6655.9676 2790.0803 0.0000 0.0000 0.0000 4495.1902 0.0000 4495.1902 4495.1902 0.0000 23303.1790 26239.1364 49881.6000 23303.1790 26239.1364 BRACKET: 7.7432e-05 4.41375 -78602.7 -77.4905 167713 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 238.672 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 1128.8797 5860.0971 862.9811 10.3577 -6696.1887 2669.6089 0.0000 0.0000 0.0000 3835.7358 0.0000 3835.7358 3835.7358 0.0000 22901.8740 24541.2928 49881.6000 22901.8740 24541.2928 ENERGY: 191 1238.7272 5577.2252 881.1498 10.6770 -6736.5285 2617.5005 0.0000 0.0000 0.0000 3588.7512 0.0000 3588.7512 3588.7512 0.0000 22445.3692 23602.7773 49881.6000 22445.3692 23602.7773 ENERGY: 192 2125.8663 5370.7047 938.3561 11.3676 -6817.6271 2753.8722 0.0000 0.0000 0.0000 4382.5399 0.0000 4382.5399 4382.5399 0.0000 21571.9521 24291.1294 49881.6000 21571.9521 24291.1294 BRACKET: 0.00108812 793.789 -1.2508e+06 -107231 2.35831e+06 ENERGY: 193 1287.3578 5534.6672 885.6696 10.7429 -6744.6110 2615.5697 0.0000 0.0000 0.0000 3589.3963 0.0000 3589.3963 3589.3963 0.0000 22347.1661 23505.0397 49881.6000 22347.1661 23505.0397 BRACKET: 0.000435247 246.985 -1.2508e+06 -107231 125277 ENERGY: 194 1260.0775 5556.9853 883.2013 10.7073 -6740.2589 2616.2415 0.0000 0.0000 0.0000 3586.9540 0.0000 3586.9540 3586.9540 0.0000 22399.1793 23552.7509 49881.6000 22399.1793 23552.7509 BRACKET: 7.25412e-05 2.44222 -107231 -103.958 125277 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 215.138 ENERGY: 195 1150.3884 5167.4044 881.8931 10.8749 -6776.1875 2561.0779 0.0000 0.0000 0.0000 2995.4511 0.0000 2995.4511 2995.4511 0.0000 21859.4481 22115.6932 49881.6000 21859.4481 22115.6932 ENERGY: 196 1221.8611 4890.1456 882.7215 11.0576 -6812.2522 2565.0763 0.0000 0.0000 0.0000 2758.6098 0.0000 2758.6098 2758.6098 0.0000 21204.7092 21244.4263 49881.6000 21204.7092 21244.4263 ENERGY: 197 1894.7725 4700.5418 891.5071 11.4687 -6884.8004 2816.3600 0.0000 0.0000 0.0000 3429.8498 0.0000 3429.8498 3429.8498 0.0000 20022.7870 22011.5829 49881.6000 20022.7870 22011.5829 BRACKET: 0.00106857 671.24 -1.16756e+06 -154798 2.11767e+06 ENERGY: 198 1257.4677 4848.8305 883.1465 11.0960 -6819.4796 2573.9502 0.0000 0.0000 0.0000 2755.0112 0.0000 2755.0112 2755.0112 0.0000 21110.9009 21193.6243 49881.6000 21110.9009 21193.6243 LDB: LOAD: AVG 36.4355 MAX 48.7656 MSGS: TOTAL 2 MAXC 1 MAXP 1 None LDB: LOAD: AVG 36.4355 MAX 42.3906 MSGS: TOTAL 2 MAXC 1 MAXP 1 Alg7 LDB: LOAD: AVG 36.4355 MAX 37.0664 MSGS: TOTAL 3 MAXC 2 MAXP 1 Alg7 BRACKET: 0.000712383 674.839 -154798 54177.1 2.11767e+06 ENERGY: 199 1247.5781 4859.0583 883.0279 11.0860 -6817.6092 2571.3719 0.0000 0.0000 0.0000 2754.5131 0.0000 2754.5131 2754.5131 0.0000 21145.9863 21214.6989 49881.6000 21145.9863 21214.6989 BRACKET: 7.12383e-05 4.09675 -154798 -157.433 54177.1 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 206.064 Info: Initial time: 2 CPUs 0.522734 s/step 6.05017 days/ns 25163 kB memory TIMING: 200 CPU: 120.422, 0.529141/step Wall: 120.422, 0.529141/step, 0.117587 hours remaining, 25163 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 1096.2794 4600.5061 878.2474 10.9921 -6846.0255 2479.2840 0.0000 0.0000 0.0000 2219.2835 0.0000 2219.2835 2219.2835 0.0000 20160.1150 20045.5021 49881.6000 20160.1150 20045.5021 WRITING COORDINATES TO DCD FILE AT STEP 200 ENERGY: 201 1110.6020 4463.9913 881.4118 10.9143 -6874.5645 2425.7407 0.0000 0.0000 0.0000 2018.0956 0.0000 2018.0956 2018.0956 0.0000 18961.2477 19238.3188 49881.6000 18961.2477 19238.3188 ENERGY: 202 1647.0143 4582.9352 914.9395 10.8068 -6932.0228 2442.4526 0.0000 0.0000 0.0000 2666.1256 0.0000 2666.1256 2666.1256 0.0000 16046.5493 18890.1968 49881.6000 16046.5493 18890.1968 BRACKET: 0.00101808 648.03 -1.08984e+06 -90217 2.03017e+06 ENERGY: 203 1133.4611 4451.9640 883.0813 10.9007 -6880.2885 2419.7737 0.0000 0.0000 0.0000 2018.8922 0.0000 2018.8922 2018.8922 0.0000 18685.9662 19111.4402 49881.6000 18685.9662 19111.4402 BRACKET: 0.000407231 201.188 -1.08984e+06 -90217 113995 ENERGY: 204 1119.8883 4458.0304 882.1063 10.9082 -6877.0970 2422.9019 0.0000 0.0000 0.0000 2016.7382 0.0000 2016.7382 2016.7382 0.0000 18832.0336 19171.8601 49881.6000 18832.0336 19171.8601 BRACKET: 6.78718e-05 2.15408 -90217 -57.0758 113995 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 180.796 ENERGY: 205 966.6824 4334.5085 887.9157 10.4895 -6900.6837 2268.9855 0.0000 0.0000 0.0000 1567.8978 0.0000 1567.8978 1567.8978 0.0000 17372.9002 17937.1234 49881.6000 17372.9002 17937.1234 ENERGY: 206 981.5521 4312.3145 898.5224 10.0921 -6924.3247 2172.3734 0.0000 0.0000 0.0000 1450.5299 0.0000 1450.5299 1450.5299 0.0000 15895.9811 17282.0019 49881.6000 15895.9811 17282.0019 ENERGY: 207 1541.2403 4580.8497 934.0771 9.3623 -6971.7455 2133.1654 0.0000 0.0000 0.0000 2226.9494 0.0000 2226.9494 2226.9494 0.0000 12645.8001 17388.0967 49881.6000 12645.8001 17388.0967 BRACKET: 0.00102043 776.419 -832459 143865 2.15883e+06 ENERGY: 208 968.6054 4309.1092 896.6593 10.1493 -6920.8431 2183.2634 0.0000 0.0000 0.0000 1446.9434 0.0000 1446.9434 1446.9434 0.0000 16139.6933 17368.5756 49881.6000 16139.6933 17368.5756 BRACKET: 0.000340144 120.954 -832459 -449.285 143865 ENERGY: 209 969.7312 4309.3286 896.8409 10.1435 -6921.1912 2182.1241 0.0000 0.0000 0.0000 1446.9771 0.0000 1446.9771 1446.9771 0.0000 16116.8945 17360.9341 49881.6000 16116.8945 17360.9341 BRACKET: 0.000295105 120.954 -832459 -449.285 13967.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 968.7163 4309.1301 896.6774 10.1487 -6920.8779 2183.1490 0.0000 0.0000 0.0000 1446.9436 0.0000 1446.9436 1446.9436 0.0000 16137.4143 17367.8067 49881.6000 16137.4143 17367.8067 BRACKET: 0.000290601 120.954 -832459 -449.285 992.253 ENERGY: 211 968.6416 4309.1160 896.6652 10.1491 -6920.8544 2183.2260 0.0000 0.0000 0.0000 1446.9434 0.0000 1446.9434 1446.9434 0.0000 16138.9482 17368.3240 49881.6000 16138.9482 17368.3240 BRACKET: 5.00439e-07 0.000121901 -449.285 21.9916 992.253 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 139.509 ENERGY: 212 825.1476 4209.2542 893.8101 9.4243 -6945.0540 2095.3686 0.0000 0.0000 0.0000 1087.9507 0.0000 1087.9507 1087.9507 0.0000 15095.8530 16709.7119 49881.6000 15095.8530 16709.7119 ENERGY: 213 825.8064 4193.0308 894.3639 8.7508 -6969.3382 2054.8990 0.0000 0.0000 0.0000 1007.5127 0.0000 1007.5127 1007.5127 0.0000 14010.5126 16451.0430 49881.6000 14010.5126 16451.0430 ENERGY: 214 1271.1146 4413.2058 905.0297 7.5634 -7018.1524 2111.6665 0.0000 0.0000 0.0000 1690.4277 0.0000 1690.4277 1690.4277 0.0000 11729.3940 17117.6119 49881.6000 11729.3940 17117.6119 BRACKET: 0.00107391 682.915 -612917 163941 1.75868e+06 ENERGY: 215 813.5556 4189.4574 893.9713 8.8885 -6964.2106 2059.6717 0.0000 0.0000 0.0000 1001.3339 0.0000 1001.3339 1001.3339 0.0000 14223.0372 16453.3102 49881.6000 14223.0372 16453.3102 BRACKET: 0.000357971 86.6168 -612917 -237.605 163941 ENERGY: 216 814.4879 4189.6462 894.0040 8.8746 -6964.7236 2059.1047 0.0000 0.0000 0.0000 1001.3937 0.0000 1001.3937 1001.3937 0.0000 14200.2026 16450.6421 49881.6000 14200.2026 16450.6421 BRACKET: 0.000290021 86.6168 -612917 -237.605 16164.6 ENERGY: 217 813.6459 4189.4746 893.9745 8.8871 -6964.2619 2059.6141 0.0000 0.0000 0.0000 1001.3343 0.0000 1001.3343 1001.3343 0.0000 14220.7546 16453.0356 49881.6000 14220.7546 16453.0356 BRACKET: 0.000283226 86.6168 -612917 -237.605 1402.49 ENERGY: 218 813.5688 4189.4599 893.9718 8.8883 -6964.2181 2059.6633 0.0000 0.0000 0.0000 1001.3339 0.0000 1001.3339 1001.3339 0.0000 14222.7046 16453.2700 49881.6000 14222.7046 16453.2700 BRACKET: 7.55008e-07 0.000451174 -237.605 1.29079 1402.49 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 106.246 ENERGY: 219 715.8873 4085.4400 885.0296 8.1316 -6991.2860 2013.4860 0.0000 0.0000 0.0000 716.6886 0.0000 716.6886 716.6886 0.0000 13792.3353 16036.9689 49881.6000 13792.3353 16036.9689 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 737.8067 4047.0921 880.3919 7.4499 -7018.4137 1999.7098 0.0000 0.0000 0.0000 654.0368 0.0000 654.0368 654.0368 0.0000 13309.3189 15878.8301 49881.6000 13309.3189 15878.8301 ENERGY: 221 1142.8583 4169.2479 884.5145 6.3125 -7072.7864 2077.9784 0.0000 0.0000 0.0000 1208.1252 0.0000 1208.1252 1208.1252 0.0000 12199.0552 16356.3382 49881.6000 12199.0552 16356.3382 BRACKET: 0.00111584 554.088 -467706 132114 1.36833e+06 ENERGY: 222 722.7178 4049.8603 881.0358 7.5933 -7012.4485 1999.8983 0.0000 0.0000 0.0000 648.6570 0.0000 648.6570 648.6570 0.0000 13421.6904 15893.1704 49881.6000 13421.6904 15893.1704 BRACKET: 0.000371946 68.0315 -467706 -407.195 132114 ENERGY: 223 723.9660 4049.4397 880.9618 7.5788 -7013.0447 1999.8064 0.0000 0.0000 0.0000 648.7079 0.0000 648.7079 648.7079 0.0000 13410.5707 15891.1780 49881.6000 13410.5707 15891.1780 BRACKET: 0.000298374 68.0315 -467706 -407.195 12824.3 ENERGY: 224 722.8400 4049.8168 881.0283 7.5919 -7012.5082 1999.8884 0.0000 0.0000 0.0000 648.6572 0.0000 648.6572 648.6572 0.0000 13420.5788 15892.9648 49881.6000 13420.5788 15892.9648 BRACKET: 0.000291017 68.0315 -467706 -407.195 915.762 ENERGY: 225 722.7631 4049.8441 881.0330 7.5928 -7012.4706 1999.8946 0.0000 0.0000 0.0000 648.6570 0.0000 648.6570 648.6570 0.0000 13421.2780 15893.0942 49881.6000 13421.2780 15893.0942 BRACKET: 8.17469e-07 0.000201469 -407.195 84.0761 915.762 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 91.481 ENERGY: 226 671.1755 3945.0721 871.3666 7.1254 -7039.1768 1948.1572 0.0000 0.0000 0.0000 403.7200 0.0000 403.7200 403.7200 0.0000 13399.7225 15533.5192 49881.6000 13399.7225 15533.5192 ENERGY: 227 715.3057 3893.4233 865.8571 6.6968 -7065.9234 1918.5392 0.0000 0.0000 0.0000 333.8987 0.0000 333.8987 333.8987 0.0000 13317.8930 15389.5856 49881.6000 13317.8930 15389.5856 ENERGY: 228 1087.4747 3952.8704 869.1774 5.9552 -7119.5456 1927.3187 0.0000 0.0000 0.0000 723.2508 0.0000 723.2508 723.2508 0.0000 12985.1715 15764.4818 49881.6000 12985.1715 15764.4818 BRACKET: 0.0010904 389.352 -433084 49180.5 1.02605e+06 ENERGY: 229 706.4566 3896.2294 866.2160 6.7387 -7063.1952 1920.5439 0.0000 0.0000 0.0000 332.9894 0.0000 332.9894 332.9894 0.0000 13328.9669 15394.3598 49881.6000 13328.9669 15394.3598 BRACKET: 0.000363468 70.7306 -433084 -69.2945 49180.5 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 82.5437 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 670.6949 3813.0502 855.8327 6.6362 -7085.9912 1854.6018 0.0000 0.0000 0.0000 114.8245 0.0000 114.8245 114.8245 0.0000 13525.7889 15071.6946 49881.6000 13525.7889 15071.6946 ENERGY: 231 712.9472 3776.8057 847.7747 6.5449 -7108.8254 1806.8787 0.0000 0.0000 0.0000 42.1257 0.0000 42.1257 42.1257 0.0000 13672.1900 14944.9123 49881.6000 13672.1900 14944.9123 ENERGY: 232 1026.8250 3846.9005 838.6930 6.3947 -7154.6338 1766.4375 0.0000 0.0000 0.0000 330.6170 0.0000 330.6170 330.6170 0.0000 13813.6004 15282.4036 49881.6000 13813.6004 15282.4036 BRACKET: 0.00105922 288.491 -411237 -1010.31 819592 ENERGY: 233 730.6325 3775.2363 846.4434 6.5280 -7113.3972 1799.5015 0.0000 0.0000 0.0000 44.9445 0.0000 44.9445 44.9445 0.0000 13695.2933 14942.9183 49881.6000 13695.2933 14942.9183 BRACKET: 0.000423689 72.6988 -411237 -1010.31 80812.2 ENERGY: 234 714.5779 3776.5633 847.6374 6.5432 -7109.2821 1806.1084 0.0000 0.0000 0.0000 42.1480 0.0000 42.1480 42.1480 0.0000 13674.6001 14944.3692 49881.6000 13674.6001 14944.3692 BRACKET: 0.000360136 72.6988 -411237 -1010.31 7173.53 ENERGY: 235 713.1435 3776.7753 847.7580 6.5447 -7108.8809 1806.7848 0.0000 0.0000 0.0000 42.1254 0.0000 42.1254 42.1254 0.0000 13672.4838 14944.8423 49881.6000 13672.4838 14944.8423 BRACKET: 7.06148e-06 0.0226214 -1010.31 -16.744 7173.53 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 79.859 ENERGY: 236 661.2626 3716.8726 836.1694 6.7220 -7129.6695 1745.6468 0.0000 0.0000 0.0000 -162.9962 0.0000 -162.9962 -162.9962 0.0000 13936.4045 14626.2896 49881.6000 13936.4045 14626.2896 ENERGY: 237 672.1813 3697.9317 828.2580 6.9331 -7150.5337 1700.5221 0.0000 0.0000 0.0000 -244.7075 0.0000 -244.7075 -244.7075 0.0000 14148.7488 14476.2898 49881.6000 14148.7488 14476.2898 ENERGY: 238 875.2161 3783.2233 824.0802 7.4528 -7192.4643 1656.4895 0.0000 0.0000 0.0000 -46.0025 0.0000 -46.0025 -46.0025 0.0000 14418.4010 14677.9933 49881.6000 14418.4010 14677.9933 BRACKET: 0.00100585 198.705 -426450 -62062.7 652581 ENERGY: 239 681.7235 3699.0689 827.1321 6.9793 -7154.7168 1693.3622 0.0000 0.0000 0.0000 -246.4509 0.0000 -246.4509 -246.4509 0.0000 14185.1464 14466.4902 49881.6000 14185.1464 14466.4902 BRACKET: 0.00067057 200.448 -62062.7 10083.5 652581 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 680.2444 3698.8112 827.2801 6.9728 -7154.1317 1694.3257 0.0000 0.0000 0.0000 -246.4975 0.0000 -246.4975 -246.4975 0.0000 14180.1939 14467.4672 49881.6000 14180.1939 14467.4672 BRACKET: 6.7057e-05 1.79002 -62062.7 14.9969 10083.5 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 70.6096 ENERGY: 241 621.3314 3651.7579 823.6451 7.3445 -7175.8305 1648.0307 0.0000 0.0000 0.0000 -423.7209 0.0000 -423.7209 -423.7209 0.0000 14259.9742 14104.4888 49881.6000 14259.9742 14104.4888 ENERGY: 242 626.9987 3641.6976 825.2684 7.7766 -7197.5468 1613.5914 0.0000 0.0000 0.0000 -482.2142 0.0000 -482.2142 -482.2142 0.0000 14268.8489 13863.6316 49881.6000 14268.8489 13863.6316 ENERGY: 243 829.7507 3732.9920 845.3581 8.8178 -7241.0436 1577.2363 0.0000 0.0000 0.0000 -246.8886 0.0000 -246.8886 -246.8886 0.0000 14077.1938 13744.2207 49881.6000 14077.1938 13744.2207 BRACKET: 0.00100708 235.326 -350491 1442.42 698477 ENERGY: 244 623.5460 3641.0352 824.8603 7.7307 -7195.3751 1616.5273 0.0000 0.0000 0.0000 -481.6756 0.0000 -481.6756 -481.6756 0.0000 14282.2652 13893.3998 49881.6000 14282.2652 13893.3998 BRACKET: 0.000704954 235.326 -33618.2 1442.42 698477 ENERGY: 245 626.6246 3641.6146 825.2251 7.7720 -7197.3298 1613.8801 0.0000 0.0000 0.0000 -482.2134 0.0000 -482.2134 -482.2134 0.0000 14280.0775 13876.4094 49881.6000 14280.0775 13876.4094 BRACKET: 0.000674741 235.326 -2062.46 1442.42 698477 ENERGY: 246 626.8366 3641.6613 825.2496 7.7746 -7197.4532 1613.7158 0.0000 0.0000 0.0000 -482.2153 0.0000 -482.2153 -482.2153 0.0000 14279.9213 13875.3699 49881.6000 14279.9213 13875.3699 BRACKET: 3.35692e-06 0.00184604 -2062.46 -69.1967 1442.42 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 52.9313 ENERGY: 247 591.4948 3593.2200 827.1831 8.1282 -7219.0463 1576.2261 0.0000 0.0000 0.0000 -622.7940 0.0000 -622.7940 -622.7940 0.0000 14043.2930 13507.7904 49881.6000 14043.2930 13507.7904 ENERGY: 248 613.0811 3574.2722 832.4781 8.5215 -7240.6269 1547.2888 0.0000 0.0000 0.0000 -664.9853 0.0000 -664.9853 -664.9853 0.0000 13751.8546 13243.5451 49881.6000 13751.8546 13243.5451 ENERGY: 249 826.2029 3626.3647 852.7952 9.4279 -7283.7172 1514.2125 0.0000 0.0000 0.0000 -454.7140 0.0000 -454.7140 -454.7140 0.0000 13000.0790 13019.6788 49881.6000 13000.0790 13019.6788 BRACKET: 0.00107619 210.271 -254616 19333.7 566962 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 608.3682 3574.8287 831.7993 8.4803 -7238.4697 1549.8058 0.0000 0.0000 0.0000 -665.1874 0.0000 -665.1874 -665.1874 0.0000 13783.5334 13265.4018 49881.6000 13783.5334 13265.4018 BRACKET: 0.00035873 42.3934 -254616 -8042.45 19333.7 ENERGY: 251 609.6949 3574.6341 831.9954 8.4924 -7239.1040 1549.0572 0.0000 0.0000 0.0000 -665.2300 0.0000 -665.2300 -665.2300 0.0000 13774.2784 13258.8707 49881.6000 13774.2784 13258.8707 BRACKET: 3.5873e-05 0.244669 -8042.45 6.17492 19333.7 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 44.4034 ENERGY: 252 594.1093 3523.1786 831.8666 8.5433 -7259.3941 1514.7109 0.0000 0.0000 0.0000 -786.9855 0.0000 -786.9855 -786.9855 0.0000 13373.0753 12995.4182 49881.6000 13373.0753 12995.4182 ENERGY: 253 617.9026 3497.5013 833.2850 8.5978 -7279.7646 1486.6717 0.0000 0.0000 0.0000 -835.8062 0.0000 -835.8062 -835.8062 0.0000 12928.9068 12816.7461 49881.6000 12928.9068 12816.7461 ENERGY: 254 784.1061 3523.8566 840.7543 8.7175 -7320.7353 1449.0430 0.0000 0.0000 0.0000 -714.2577 0.0000 -714.2577 -714.2577 0.0000 11931.4162 12733.3992 49881.6000 11931.4162 12733.3992 BRACKET: 0.00106911 121.548 -239321 -34635.3 376234 ENERGY: 255 627.3932 3495.4685 833.7543 8.6091 -7283.8475 1481.8077 0.0000 0.0000 0.0000 -836.8146 0.0000 -836.8146 -836.8146 0.0000 12857.4939 12813.7489 49881.6000 12857.4939 12813.7489 BRACKET: 0.000712742 122.557 -34635.3 6333.22 376234 ENERGY: 256 625.8227 3495.7151 833.6777 8.6074 -7283.2162 1482.5436 0.0000 0.0000 0.0000 -836.8497 0.0000 -836.8497 -836.8497 0.0000 12872.1258 12817.4696 49881.6000 12872.1258 12817.4696 BRACKET: 7.12742e-05 1.04353 -34635.3 -1.82688 6333.22 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 44.4267 ENERGY: 257 605.9669 3452.3417 832.8489 8.3316 -7302.4302 1450.9689 0.0000 0.0000 0.0000 -951.9721 0.0000 -951.9721 -951.9721 0.0000 12327.6817 12483.2672 49881.6000 12327.6817 12483.2672 ENERGY: 258 618.0116 3433.2315 833.2650 8.0704 -7321.7493 1425.8560 0.0000 0.0000 0.0000 -1003.3147 0.0000 -1003.3147 -1003.3147 0.0000 11724.8688 12203.3233 49881.6000 11724.8688 12203.3233 ENERGY: 259 739.7298 3467.1815 837.7119 7.5899 -7360.6770 1394.9208 0.0000 0.0000 0.0000 -913.5431 0.0000 -913.5431 -913.5431 0.0000 10388.3878 11852.6141 49881.6000 10388.3878 11852.6141 BRACKET: 0.000992368 89.7717 -251702 -58579.6 330806 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 627.9706 3432.2076 833.6306 7.9944 -7327.5924 1419.5445 0.0000 0.0000 0.0000 -1006.2448 0.0000 -1006.2448 -1006.2448 0.0000 11520.0802 12118.0554 49881.6000 11520.0802 12118.0554 BRACKET: 0.000661578 92.7017 -58579.6 -181.268 330806 ENERGY: 261 634.8809 3432.5945 833.8848 7.9521 -7330.8880 1416.2463 0.0000 0.0000 0.0000 -1005.3294 0.0000 -1005.3294 -1005.3294 0.0000 11412.8683 12082.7024 49881.6000 11412.8683 12082.7024 BRACKET: 0.000155927 2.93003 -58579.6 -181.268 32754.3 ENERGY: 262 628.6194 3432.2151 833.6544 7.9901 -7327.9216 1419.2063 0.0000 0.0000 0.0000 -1006.2362 0.0000 -1006.2362 -1006.2362 0.0000 11509.4227 12114.4365 49881.6000 11509.4227 12114.4365 BRACKET: 0.000105362 2.93003 -58579.6 -181.268 3110.96 ENERGY: 263 628.0351 3432.2081 833.6329 7.9939 -7327.6255 1419.5106 0.0000 0.0000 0.0000 -1006.2449 0.0000 -1006.2449 -1006.2449 0.0000 11519.0136 12117.6912 49881.6000 11519.0136 12117.6912 BRACKET: 5.61835e-06 0.00871588 -181.268 147.936 3110.96 ENERGY: 264 628.0234 3432.2080 833.6325 7.9940 -7327.6195 1419.5167 0.0000 0.0000 0.0000 -1006.2449 0.0000 -1006.2449 -1006.2449 0.0000 11519.2070 12117.7571 49881.6000 11519.2070 12117.7571 BRACKET: 5.15844e-06 0.00871588 88.2136 147.936 3110.96 ENERGY: 265 628.0296 3432.2080 833.6327 7.9940 -7327.6227 1419.5134 0.0000 0.0000 0.0000 -1006.2449 0.0000 -1006.2449 -1006.2449 0.0000 11519.1038 12117.7219 49881.6000 11519.1038 12117.7219 BRACKET: 5.10406e-06 0.00871588 120.074 147.936 3110.96 ENERGY: 266 628.0345 3432.2081 833.6329 7.9939 -7327.6252 1419.5109 0.0000 0.0000 0.0000 -1006.2449 0.0000 -1006.2449 -1006.2449 0.0000 11519.0230 12117.6944 49881.6000 11519.0230 12117.6944 BRACKET: 5.06146e-06 0.00871588 145.035 147.936 3110.96 ENERGY: 267 628.0350 3432.2081 833.6329 7.9939 -7327.6255 1419.5106 0.0000 0.0000 0.0000 -1006.2449 0.0000 -1006.2449 -1006.2449 0.0000 11519.0146 12117.6915 49881.6000 11519.0146 12117.6915 BRACKET: 5.05701e-06 0.00871588 147.645 147.936 3110.96 ENERGY: 268 628.0351 3432.2081 833.6329 7.9939 -7327.6255 1419.5106 0.0000 0.0000 0.0000 -1006.2449 0.0000 -1006.2449 -1006.2449 0.0000 11519.0137 12117.6912 49881.6000 11519.0137 12117.6912 BRACKET: 5.05656e-06 0.00871588 147.905 147.936 3110.96 ENERGY: 269 628.0351 3432.2081 833.6329 7.9939 -7327.6255 1419.5106 0.0000 0.0000 0.0000 -1006.2449 0.0000 -1006.2449 -1006.2449 0.0000 11519.0137 12117.6912 49881.6000 11519.0137 12117.6912 BRACKET: 4.95344e-11 3.03979e-05 147.905 147.934 147.936 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 42.4041 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 600.7780 3393.8188 833.9249 7.6641 -7345.5841 1395.4480 0.0000 0.0000 0.0000 -1113.9504 0.0000 -1113.9504 -1113.9504 0.0000 10883.4261 11599.0847 49881.6000 10883.4261 11599.0847 ENERGY: 271 604.4165 3374.4278 835.3145 7.3587 -7363.6807 1377.7287 0.0000 0.0000 0.0000 -1164.4346 0.0000 -1164.4346 -1164.4346 0.0000 10208.5022 11141.8167 49881.6000 10208.5022 11141.8167 ENERGY: 272 706.0811 3391.9629 841.4296 6.8222 -7400.2767 1360.8868 0.0000 0.0000 0.0000 -1093.0941 0.0000 -1093.0941 -1093.0941 0.0000 8734.8114 10405.0928 49881.6000 8734.8114 10405.0928 BRACKET: 0.000964337 71.3405 -246110 -67939 290498 ENERGY: 273 613.9759 3372.0059 836.1319 7.2492 -7370.5900 1372.6347 0.0000 0.0000 0.0000 -1168.5925 0.0000 -1168.5925 -1168.5925 0.0000 9941.4695 10983.7749 49881.6000 9941.4695 10983.7749 BRACKET: 0.000642891 75.4984 -67939 -144.3 290498 ENERGY: 274 619.4346 3371.7966 836.5294 7.2035 -7373.5443 1370.7330 0.0000 0.0000 0.0000 -1167.8472 0.0000 -1167.8472 -1167.8472 0.0000 9825.7306 10918.9512 49881.6000 9825.7306 10918.9512 BRACKET: 0.00017415 4.15791 -67939 -144.3 28811.9 ENERGY: 275 614.4846 3371.9628 836.1703 7.2446 -7370.8855 1372.4373 0.0000 0.0000 0.0000 -1168.5860 0.0000 -1168.5860 -1168.5860 0.0000 9929.9431 10977.2211 49881.6000 9929.9431 10977.2211 BRACKET: 0.000127275 4.15791 -67939 -144.3 2750.44 ENERGY: 276 614.0264 3372.0013 836.1357 7.2487 -7370.6197 1372.6149 0.0000 0.0000 0.0000 -1168.5927 0.0000 -1168.5927 -1168.5927 0.0000 9940.3167 10983.1181 49881.6000 9940.3167 10983.1181 BRACKET: 5.20824e-06 0.00669462 -144.3 145.168 2750.44 ENERGY: 277 614.0192 3372.0020 836.1351 7.2488 -7370.6155 1372.6177 0.0000 0.0000 0.0000 -1168.5926 0.0000 -1168.5926 -1168.5926 0.0000 9940.4809 10983.2116 49881.6000 9940.4809 10983.2116 BRACKET: 4.76163e-06 0.00669462 103.921 145.168 2750.44 ENERGY: 278 614.0257 3372.0014 836.1356 7.2487 -7370.6192 1372.6152 0.0000 0.0000 0.0000 -1168.5926 0.0000 -1168.5926 -1168.5926 0.0000 9940.3331 10983.1274 49881.6000 9940.3331 10983.1274 BRACKET: 4.69484e-06 0.00669462 141.04 145.168 2750.44 ENERGY: 279 614.0264 3372.0013 836.1357 7.2487 -7370.6196 1372.6149 0.0000 0.0000 0.0000 -1168.5926 0.0000 -1168.5926 -1168.5926 0.0000 9940.3183 10983.1190 49881.6000 9940.3183 10983.1190 BRACKET: 4.68816e-06 0.00669462 144.753 145.168 2750.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 614.0264 3372.0013 836.1357 7.2487 -7370.6197 1372.6149 0.0000 0.0000 0.0000 -1168.5926 0.0000 -1168.5926 -1168.5926 0.0000 9940.3169 10983.1182 49881.6000 9940.3169 10983.1182 BRACKET: 4.68749e-06 0.00669462 145.127 145.168 2750.44 ENERGY: 281 614.0264 3372.0013 836.1357 7.2487 -7370.6197 1372.6149 0.0000 0.0000 0.0000 -1168.5927 0.0000 -1168.5927 -1168.5927 0.0000 9940.3167 10983.1181 49881.6000 9940.3167 10983.1181 BRACKET: 7.42099e-11 2.90952e-05 145.127 145.164 145.168 ENERGY: 282 614.0264 3372.0013 836.1357 7.2487 -7370.6197 1372.6149 0.0000 0.0000 0.0000 -1168.5927 0.0000 -1168.5927 -1168.5927 0.0000 9940.3167 10983.1181 49881.6000 9940.3167 10983.1181 BRACKET: 1.40999e-11 5.88473e-06 145.161 145.164 145.168 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 42.9018 ENERGY: 283 591.7126 3328.0901 833.4986 7.0142 -7389.0065 1354.7083 0.0000 0.0000 0.0000 -1273.9827 0.0000 -1273.9827 -1273.9827 0.0000 9460.9466 10561.9108 49881.6000 9460.9466 10561.9108 ENERGY: 284 596.9508 3300.1989 831.7733 6.7913 -7407.5429 1342.3769 0.0000 0.0000 0.0000 -1329.4517 0.0000 -1329.4517 -1329.4517 0.0000 8950.2045 10202.5518 49881.6000 8950.2045 10202.5518 ENERGY: 285 691.1385 3292.3569 831.0225 6.3814 -7445.0723 1333.9278 0.0000 0.0000 0.0000 -1290.2452 0.0000 -1290.2452 -1290.2452 0.0000 7826.2574 9658.9985 49881.6000 7826.2574 9658.9985 BRACKET: 0.000911526 55.469 -264714 -100380 229961 ENERGY: 286 613.7352 3291.0511 831.1659 6.6614 -7418.9048 1337.5360 0.0000 0.0000 0.0000 -1338.7553 0.0000 -1338.7553 -1338.7553 0.0000 8619.0399 10008.9281 49881.6000 8619.0399 10008.9281 BRACKET: 0.000607684 48.5101 -100380 -160.551 229961 ENERGY: 287 619.0243 3289.7915 831.0738 6.6323 -7421.5091 1336.7096 0.0000 0.0000 0.0000 -1338.2776 0.0000 -1338.2776 -1338.2776 0.0000 8542.6727 9968.8065 49881.6000 8542.6727 9968.8065 BRACKET: 0.000227233 9.30355 -100380 -160.551 22776.1 ENERGY: 288 614.2397 3290.9112 831.1559 6.6585 -7419.1653 1337.4487 0.0000 0.0000 0.0000 -1338.7513 0.0000 -1338.7513 -1338.7513 0.0000 8611.4310 10004.8632 49881.6000 8611.4310 10004.8632 BRACKET: 0.000189188 9.30355 -100380 -160.551 2132.51 ENERGY: 289 613.7854 3291.0370 831.1649 6.6611 -7418.9308 1337.5272 0.0000 0.0000 0.0000 -1338.7553 0.0000 -1338.7553 -1338.7553 0.0000 8618.2798 10008.5217 49881.6000 8618.2798 10008.5217 BRACKET: 4.22723e-06 0.00398291 -160.551 68.751 2132.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 613.7619 3291.0436 831.1653 6.6612 -7418.9187 1337.5313 0.0000 0.0000 0.0000 -1338.7554 0.0000 -1338.7554 -1338.7554 0.0000 8618.6364 10008.7122 49881.6000 8618.6364 10008.7122 BRACKET: 4.22723e-07 5.83377e-05 -160.551 -38.8485 68.751 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 44.8262 ENERGY: 291 596.6290 3247.1085 824.8413 6.5333 -7438.0431 1320.1051 0.0000 0.0000 0.0000 -1442.8259 0.0000 -1442.8259 -1442.8259 0.0000 8481.9123 9908.2389 49881.6000 8481.9123 9908.2389 ENERGY: 292 605.5394 3218.5918 820.3275 6.4101 -7457.3550 1307.7639 0.0000 0.0000 0.0000 -1498.7222 0.0000 -1498.7222 -1498.7222 0.0000 8324.8434 9881.5457 49881.6000 8324.8434 9881.5457 ENERGY: 293 702.5176 3207.9727 816.5917 6.1776 -7496.5289 1298.4883 0.0000 0.0000 0.0000 -1464.7811 0.0000 -1464.7811 -1464.7811 0.0000 7866.6960 9968.1504 49881.6000 7866.6960 9968.1504 BRACKET: 0.000857377 55.8963 -279981 -111043 230954 ENERGY: 294 625.4692 3208.3257 818.3445 6.3323 -7470.0362 1302.4628 0.0000 0.0000 0.0000 -1509.1017 0.0000 -1509.1017 -1509.1017 0.0000 8187.5509 9879.9707 49881.6000 8187.5509 9879.9707 BRACKET: 0.000571585 44.3206 -111043 -363.76 230954 ENERGY: 295 630.9944 3207.0217 818.0274 6.3164 -7472.6696 1301.6379 0.0000 0.0000 0.0000 -1508.6719 0.0000 -1508.6719 -1508.6719 0.0000 8158.0079 9883.5343 49881.6000 8158.0079 9883.5343 BRACKET: 0.000224751 10.3795 -111043 -363.76 22618.8 ENERGY: 296 626.0001 3208.1826 818.3114 6.3307 -7470.2990 1302.3761 0.0000 0.0000 0.0000 -1509.0982 0.0000 -1509.0982 -1509.0982 0.0000 8184.6304 9880.2834 49881.6000 8184.6304 9880.2834 BRACKET: 0.000190067 10.3795 -111043 -363.76 1933.18 ENERGY: 297 625.5448 3208.3050 818.3398 6.3321 -7470.0737 1302.4504 0.0000 0.0000 0.0000 -1509.1017 0.0000 -1509.1017 -1509.1017 0.0000 8187.1342 9880.0149 49881.6000 8187.1342 9880.0149 BRACKET: 3.85371e-06 0.00352775 -363.76 -35.6122 1933.18 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 43.3332 ENERGY: 298 604.2670 3175.5954 814.5890 6.3677 -7487.5653 1279.2665 0.0000 0.0000 0.0000 -1607.4798 0.0000 -1607.4798 -1607.4798 0.0000 8275.3541 9853.8709 49881.6000 8275.3541 9853.8709 LDB: LOAD: AVG 31.6406 MAX 31.8516 MSGS: TOTAL 3 MAXC 2 MAXP 1 None LDB: LOAD: AVG 31.6406 MAX 31.8516 MSGS: TOTAL 3 MAXC 2 MAXP 1 Refine ENERGY: 299 608.9996 3157.6159 812.2344 6.4067 -7505.2494 1260.5764 0.0000 0.0000 0.0000 -1659.4164 0.0000 -1659.4164 -1659.4164 0.0000 8318.6230 9876.3867 49881.6000 8318.6230 9876.3867 Info: Initial time: 2 CPUs 0.411914 s/step 4.76752 days/ns 25173 kB memory TIMING: 300 CPU: 161.621, 0.411992/step Wall: 161.621, 0.411992/step, 0.0801096 hours remaining, 25173 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 696.7893 3165.8924 811.5967 6.4950 -7541.2002 1237.6094 0.0000 0.0000 0.0000 -1622.8174 0.0000 -1622.8174 -1622.8174 0.0000 8330.0215 10133.8404 49881.6000 8330.0215 10133.8404 BRACKET: 0.000841568 51.9366 -268014 -102150 233932 WRITING COORDINATES TO DCD FILE AT STEP 300 ENERGY: 301 624.6900 3153.8852 811.4714 6.4322 -7516.1375 1251.4589 0.0000 0.0000 0.0000 -1668.1998 0.0000 -1668.1998 -1668.1998 0.0000 8377.7595 9969.4558 49881.6000 8377.7595 9969.4558 BRACKET: 0.000561046 45.3824 -102150 -383.904 233932 ENERGY: 302 629.6224 3153.8033 811.3681 6.4382 -7518.6252 1249.6334 0.0000 0.0000 0.0000 -1667.7598 0.0000 -1667.7598 -1667.7598 0.0000 8376.3351 9980.7539 49881.6000 8376.3351 9980.7539 BRACKET: 0.000210181 8.78342 -102150 -383.904 22868.9 ENERGY: 303 625.1605 3153.8642 811.4599 6.4328 -7516.3863 1251.2721 0.0000 0.0000 0.0000 -1668.1969 0.0000 -1668.1969 -1668.1969 0.0000 8377.6503 9970.5350 49881.6000 8377.6503 9970.5350 BRACKET: 0.000175094 8.78342 -102150 -383.904 1939.91 ENERGY: 304 624.7687 3153.8815 811.4695 6.4323 -7516.1794 1251.4275 0.0000 0.0000 0.0000 -1668.2001 0.0000 -1668.2001 -1668.2001 0.0000 8377.7402 9969.6346 49881.6000 8377.7402 9969.6346 BRACKET: 3.8985e-06 0.00325775 -383.904 6.28054 1939.91 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 40.7676 ENERGY: 305 598.6850 3133.4600 808.9646 6.6336 -7531.0021 1222.8094 0.0000 0.0000 0.0000 -1760.4495 0.0000 -1760.4495 -1760.4495 0.0000 8485.0418 9731.4485 49881.6000 8485.0418 9731.4485 ENERGY: 306 596.2137 3126.7675 807.0078 6.8444 -7545.9870 1198.4295 0.0000 0.0000 0.0000 -1810.7241 0.0000 -1810.7241 -1810.7241 0.0000 8555.3417 9543.5113 49881.6000 8555.3417 9543.5113 ENERGY: 307 662.1904 3154.7181 804.7362 7.2936 -7576.4549 1163.0245 0.0000 0.0000 0.0000 -1784.4921 0.0000 -1784.4921 -1784.4921 0.0000 8599.9931 9338.0908 49881.6000 8599.9931 9338.0908 BRACKET: 0.00083302 50.2746 -256712 -105310 200736 ENERGY: 308 608.2868 3130.1765 805.9765 6.9953 -7556.4328 1184.1412 0.0000 0.0000 0.0000 -1820.8565 0.0000 -1820.8565 -1820.8565 0.0000 8594.0756 9455.4066 49881.6000 8594.0756 9455.4066 BRACKET: 0.000555347 36.3645 -105310 -293.436 200736 ENERGY: 309 611.8486 3131.5645 805.8103 7.0244 -7558.4226 1181.6710 0.0000 0.0000 0.0000 -1820.5037 0.0000 -1820.5037 -1820.5037 0.0000 8597.4445 9439.4974 49881.6000 8597.4445 9439.4974 BRACKET: 0.000228058 10.1324 -105310 -293.436 19691.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 608.6247 3130.3046 805.9595 6.9982 -7556.6315 1183.8907 0.0000 0.0000 0.0000 -1820.8538 0.0000 -1820.8538 -1820.8538 0.0000 8594.4408 9453.7748 49881.6000 8594.4408 9453.7748 BRACKET: 0.000195329 10.1324 -105310 -293.436 1704.06 ENERGY: 311 608.3341 3130.1944 805.9741 6.9957 -7556.4607 1184.1059 0.0000 0.0000 0.0000 -1820.8565 0.0000 -1820.8565 -1820.8565 0.0000 8594.1277 9455.1767 49881.6000 8594.1277 9455.1767 BRACKET: 0.000192204 10.1324 -105310 -293.436 -12.3334 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 41.3414 ENERGY: 312 583.3179 3108.3453 803.6790 7.2638 -7570.9257 1157.0174 0.0000 0.0000 0.0000 -1911.3024 0.0000 -1911.3024 -1911.3024 0.0000 8629.5937 9070.8586 49881.6000 8629.5937 9070.8586 ENERGY: 313 579.3189 3098.8539 802.4350 7.5431 -7585.5699 1133.9489 0.0000 0.0000 0.0000 -1963.4701 0.0000 -1963.4701 -1963.4701 0.0000 8646.7280 8748.3111 49881.6000 8646.7280 8748.3111 ENERGY: 314 634.4828 3117.0201 803.0402 8.1348 -7615.3776 1099.5645 0.0000 0.0000 0.0000 -1953.1351 0.0000 -1953.1351 -1953.1351 0.0000 8548.1375 8209.7770 49881.6000 8548.1375 8209.7770 BRACKET: 0.000795563 52.1677 -268827 -124655 163782 ENERGY: 315 592.8160 3100.6240 802.1957 7.7937 -7598.3756 1117.1757 0.0000 0.0000 0.0000 -1977.7706 0.0000 -1977.7706 -1977.7706 0.0000 8622.7714 8494.9939 49881.6000 8622.7714 8494.9939 BRACKET: 0.000530375 24.6355 -124655 -45.09 163782 ENERGY: 316 595.7573 3101.5443 802.2212 7.8272 -7600.0658 1115.1904 0.0000 0.0000 0.0000 -1977.5253 0.0000 -1977.5253 -1977.5253 0.0000 8617.5152 8464.0607 49881.6000 8617.5152 8464.0607 BRACKET: 0.000259441 14.3005 -124655 -45.09 16318.2 ENERGY: 317 593.0979 3100.7089 802.1976 7.7970 -7598.5446 1116.9749 0.0000 0.0000 0.0000 -1977.7682 0.0000 -1977.7682 -1977.7682 0.0000 8622.2686 8491.8772 49881.6000 8622.2686 8491.8772 BRACKET: 0.000232348 14.3005 -124655 -45.09 1591.14 ENERGY: 318 592.8440 3100.6325 802.1958 7.7940 -7598.3927 1117.1556 0.0000 0.0000 0.0000 -1977.7707 0.0000 -1977.7707 -1977.7707 0.0000 8622.7202 8494.6809 49881.6000 8622.7202 8494.6809 BRACKET: 3.01038e-06 0.00246175 -45.09 118.527 1591.14 ENERGY: 319 592.8407 3100.6315 802.1958 7.7940 -7598.3906 1117.1580 0.0000 0.0000 0.0000 -1977.7707 0.0000 -1977.7707 -1977.7707 0.0000 8622.7261 8494.7178 49881.6000 8622.7261 8494.7178 BRACKET: 2.74491e-06 0.00246175 99.1947 118.527 1591.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 592.8434 3100.6323 802.1958 7.7940 -7598.3923 1117.1560 0.0000 0.0000 0.0000 -1977.7707 0.0000 -1977.7707 -1977.7707 0.0000 8622.7212 8494.6875 49881.6000 8622.7212 8494.6875 BRACKET: 3.55677e-08 2.9197e-05 99.1947 115.043 118.527 ENERGY: 321 592.8432 3100.6322 802.1958 7.7940 -7598.3921 1117.1562 0.0000 0.0000 0.0000 -1977.7707 0.0000 -1977.7707 -1977.7707 0.0000 8622.7217 8494.6905 49881.6000 8622.7217 8494.6905 BRACKET: 9.32916e-09 2.17235e-05 113.456 115.043 118.527 ENERGY: 322 592.8434 3100.6323 802.1958 7.7940 -7598.3923 1117.1560 0.0000 0.0000 0.0000 -1977.7707 0.0000 -1977.7707 -1977.7707 0.0000 8622.7213 8494.6878 49881.6000 8622.7213 8494.6878 BRACKET: 6.70531e-09 2.66485e-05 114.883 115.043 118.527 ENERGY: 323 592.8434 3100.6323 802.1958 7.7940 -7598.3923 1117.1560 0.0000 0.0000 0.0000 -1977.7707 0.0000 -1977.7707 -1977.7707 0.0000 8622.7213 8494.6876 49881.6000 8622.7213 8494.6876 BRACKET: 2.91539e-10 2.82863e-05 114.883 115.027 115.043 ENERGY: 324 592.8434 3100.6323 802.1958 7.7940 -7598.3923 1117.1560 0.0000 0.0000 0.0000 -1977.7707 0.0000 -1977.7707 -1977.7707 0.0000 8622.7213 8494.6876 49881.6000 8622.7213 8494.6876 BRACKET: 2.62385e-10 3.26083e-05 114.883 115.011 115.027 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 41.7232 ENERGY: 325 574.1525 3068.3086 801.9009 7.9636 -7614.1457 1095.8046 0.0000 0.0000 0.0000 -2066.0156 0.0000 -2066.0156 -2066.0156 0.0000 8550.4358 8198.9235 49881.6000 8550.4358 8198.9235 ENERGY: 326 574.6688 3048.7102 802.7668 8.1377 -7630.0842 1078.4074 0.0000 0.0000 0.0000 -2117.3933 0.0000 -2117.3933 -2117.3933 0.0000 8444.2818 7947.8330 49881.6000 8444.2818 7947.8330 ENERGY: 327 633.0850 3047.8238 808.0275 8.4994 -7662.5010 1055.2479 0.0000 0.0000 0.0000 -2109.8173 0.0000 -2109.8173 -2109.8173 0.0000 8128.6647 7577.4734 49881.6000 8128.6647 7577.4734 BRACKET: 0.000767425 51.3777 -272822 -128924 158630 ENERGY: 328 591.4104 3041.9844 804.5407 8.2978 -7644.5339 1066.1147 0.0000 0.0000 0.0000 -2132.1858 0.0000 -2132.1858 -2132.1858 0.0000 8319.8633 7760.1075 49881.6000 8319.8633 7760.1075 BRACKET: 0.000511616 22.3685 -128924 -23.307 158630 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 40.6194 ENERGY: 329 573.8071 3009.3849 803.6035 8.2492 -7660.6485 1048.2463 0.0000 0.0000 0.0000 -2217.3574 0.0000 -2217.3574 -2217.3574 0.0000 8144.2260 7660.9955 49881.6000 8144.2260 7660.9955 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 574.0549 2989.2537 803.2560 8.2097 -7676.9565 1033.6303 0.0000 0.0000 0.0000 -2268.5519 0.0000 -2268.5519 -2268.5519 0.0000 7932.4826 7597.0660 49881.6000 7932.4826 7597.0660 ENERGY: 331 628.3618 2986.4925 804.3430 8.1563 -7710.1457 1014.0652 0.0000 0.0000 0.0000 -2268.7270 0.0000 -2268.7270 -2268.7270 0.0000 7417.9056 7592.2037 49881.6000 7417.9056 7592.2037 ENERGY: 332 957.0249 3131.6598 813.6696 8.1446 -7778.7333 1013.9811 0.0000 0.0000 0.0000 -1854.2532 0.0000 -1854.2532 -1854.2532 0.0000 5931.3219 7987.4674 49881.6000 5931.3219 7987.4674 BRACKET: 0.00150906 414.474 -135958 135695 692190 ENERGY: 333 592.2742 2981.6112 803.5031 8.1787 -7693.5007 1022.2146 0.0000 0.0000 0.0000 -2285.7189 0.0000 -2285.7189 -2285.7189 0.0000 7699.9295 7584.3031 49881.6000 7699.9295 7584.3031 BRACKET: 0.00050302 17.1671 -135958 -101.333 135695 ENERGY: 334 595.0745 2981.5386 803.5604 8.1761 -7695.1566 1021.2556 0.0000 0.0000 0.0000 -2285.5514 0.0000 -2285.5514 -2285.5514 0.0000 7673.3038 7583.4687 49881.6000 7673.3038 7583.4687 BRACKET: 0.00027724 17.1671 -135958 -101.333 13445.9 ENERGY: 335 592.5462 2981.5983 803.5086 8.1785 -7693.6664 1022.1172 0.0000 0.0000 0.0000 -2285.7177 0.0000 -2285.7177 -2285.7177 0.0000 7697.2810 7584.2019 49881.6000 7697.2810 7584.2019 BRACKET: 0.000254662 17.1671 -135958 -101.333 1253.1 ENERGY: 336 592.3013 2981.6099 803.5036 8.1787 -7693.5174 1022.2048 0.0000 0.0000 0.0000 -2285.7190 0.0000 -2285.7190 -2285.7190 0.0000 7699.6643 7584.2924 49881.6000 7699.6643 7584.2924 BRACKET: 2.50866e-06 0.00135506 -101.333 34.1079 1253.1 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 41.359 ENERGY: 337 569.5883 2942.2231 796.0084 7.7046 -7724.3416 985.5991 0.0000 0.0000 0.0000 -2423.2181 0.0000 -2423.2181 -2423.2181 0.0000 7249.8844 7564.8457 49881.6000 7249.8844 7564.8457 ENERGY: 338 614.6580 2948.1046 791.3957 7.2773 -7755.8867 959.7653 0.0000 0.0000 0.0000 -2434.6858 0.0000 -2434.6858 -2434.6858 0.0000 6656.5028 7662.1471 49881.6000 6656.5028 7662.1471 ENERGY: 339 916.4659 3096.0982 790.4582 6.5542 -7821.0391 941.8356 0.0000 0.0000 0.0000 -2069.6271 0.0000 -2069.6271 -2069.6271 0.0000 5025.6066 8204.4859 49881.6000 5025.6066 8204.4859 BRACKET: 0.00145078 365.059 -154629 107979 651896 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 587.8766 2940.2116 792.9431 7.4469 -7742.8734 969.0408 0.0000 0.0000 0.0000 -2445.3543 0.0000 -2445.3543 -2445.3543 0.0000 6898.8554 7589.7195 49881.6000 6898.8554 7589.7195 BRACKET: 0.000483593 22.1362 -154629 -247.893 107979 ENERGY: 341 590.0323 2940.6579 792.7670 7.4296 -7744.1693 968.0305 0.0000 0.0000 0.0000 -2445.2518 0.0000 -2445.2518 -2445.2518 0.0000 6873.8797 7594.2412 49881.6000 6873.8797 7594.2412 BRACKET: 0.000305162 22.1362 -154629 -247.893 10535.9 ENERGY: 342 588.0870 2940.2528 792.9253 7.4452 -7743.0029 968.9390 0.0000 0.0000 0.0000 -2445.3537 0.0000 -2445.3537 -2445.3537 0.0000 6896.3701 7590.1641 49881.6000 6896.3701 7590.1641 BRACKET: 0.000287318 22.1362 -154629 -247.893 830.108 ENERGY: 343 587.9222 2940.2205 792.9392 7.4466 -7742.9014 969.0187 0.0000 0.0000 0.0000 -2445.3542 0.0000 -2445.3542 -2445.3542 0.0000 6898.3172 7589.8170 49881.6000 6898.3172 7589.8170 BRACKET: 0.000285766 22.1362 -154629 -247.893 -13.8433 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 44.445 ENERGY: 344 555.8560 2902.9474 784.6377 6.9045 -7772.2973 934.0503 0.0000 0.0000 0.0000 -2587.9014 0.0000 -2587.9014 -2587.9014 0.0000 6492.8317 7387.6812 49881.6000 6492.8317 7387.6812 ENERGY: 345 588.2622 2906.6922 780.3580 6.4018 -7802.3701 910.7014 0.0000 0.0000 0.0000 -2609.9544 0.0000 -2609.9544 -2609.9544 0.0000 5957.9659 7323.2971 49881.6000 5957.9659 7323.2971 ENERGY: 346 852.2686 3037.2914 783.9587 5.5180 -7864.4395 902.2411 0.0000 0.0000 0.0000 -2283.1617 0.0000 -2283.1617 -2283.1617 0.0000 4437.3739 7560.0651 49881.6000 4437.3739 7560.0651 BRACKET: 0.00136596 326.793 -181328 85233.9 637789 ENERGY: 347 570.8662 2901.0455 781.2838 6.5578 -7792.7104 916.8428 0.0000 0.0000 0.0000 -2616.1142 0.0000 -2616.1142 -2616.1142 0.0000 6087.1555 7273.2901 49881.6000 6087.1555 7273.2901 BRACKET: 0.000455318 28.2129 -181328 -267.899 85233.9 ENERGY: 348 572.3067 2901.4226 781.1728 6.5420 -7793.6726 916.1730 0.0000 0.0000 0.0000 -2616.0555 0.0000 -2616.0555 -2616.0555 0.0000 6069.2031 7272.0233 49881.6000 6069.2031 7272.0233 BRACKET: 0.000324668 28.2129 -181328 -267.899 8257.98 ENERGY: 349 571.0072 2901.0814 781.2726 6.5562 -7792.8067 916.7753 0.0000 0.0000 0.0000 -2616.1141 0.0000 -2616.1141 -2616.1141 0.0000 6085.3643 7273.1552 49881.6000 6085.3643 7273.1552 BRACKET: 0.000311602 28.2129 -181328 -267.899 584.466 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 570.9179 2901.0586 781.2797 6.5572 -7792.7457 916.8180 0.0000 0.0000 0.0000 -2616.1142 0.0000 -2616.1142 -2616.1142 0.0000 6086.4988 7273.2416 49881.6000 6086.4988 7273.2416 BRACKET: 0.000310684 28.2129 -181328 -267.899 45.1831 ENERGY: 351 570.8889 2901.0513 781.2820 6.5575 -7792.7259 916.8319 0.0000 0.0000 0.0000 -2616.1143 0.0000 -2616.1143 -2616.1143 0.0000 6086.8670 7273.2685 49881.6000 6086.8670 7273.2685 BRACKET: 5.33223e-07 6.15521e-05 -267.899 -130.533 45.1831 ENERGY: 352 570.8945 2901.0527 781.2816 6.5575 -7792.7297 916.8292 0.0000 0.0000 0.0000 -2616.1142 0.0000 -2616.1142 -2616.1142 0.0000 6086.7956 7273.2632 49881.6000 6086.7956 7273.2632 BRACKET: 2.92054e-07 4.48597e-05 -267.899 -130.533 -96.4257 ENERGY: 353 570.8894 2901.0514 781.2820 6.5575 -7792.7262 916.8317 0.0000 0.0000 0.0000 -2616.1142 0.0000 -2616.1142 -2616.1142 0.0000 6086.8599 7273.2679 49881.6000 6086.8599 7273.2679 BRACKET: 2.39769e-07 4.16154e-05 -267.899 -130.533 -127.122 ENERGY: 354 570.8889 2901.0513 781.2820 6.5575 -7792.7259 916.8319 0.0000 0.0000 0.0000 -2616.1142 0.0000 -2616.1142 -2616.1142 0.0000 6086.8664 7273.2684 49881.6000 6086.8664 7273.2684 BRACKET: 2.3454e-07 4.16154e-05 -267.899 -130.533 -130.194 ENERGY: 355 570.8889 2901.0513 781.2820 6.5575 -7792.7259 916.8319 0.0000 0.0000 0.0000 -2616.1143 0.0000 -2616.1143 -2616.1143 0.0000 6086.8670 7273.2684 49881.6000 6086.8670 7273.2684 BRACKET: 2.34018e-07 4.16154e-05 -267.899 -130.533 -130.499 ENERGY: 356 570.8889 2901.0513 781.2820 6.5575 -7792.7259 916.8319 0.0000 0.0000 0.0000 -2616.1143 0.0000 -2616.1143 -2616.1143 0.0000 6086.8670 7273.2685 49881.6000 6086.8670 7273.2685 BRACKET: 2.33965e-07 4.16154e-05 -267.899 -130.533 -130.53 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 46.9422 ENERGY: 357 535.0917 2852.4047 776.8887 6.3729 -7822.1776 894.0272 0.0000 0.0000 0.0000 -2757.3925 0.0000 -2757.3925 -2757.3925 0.0000 5705.2304 6842.2082 49881.6000 5705.2304 6842.2082 ENERGY: 358 568.2908 2845.8962 775.8840 6.2201 -7852.2824 883.4305 0.0000 0.0000 0.0000 -2772.5608 0.0000 -2772.5608 -2772.5608 0.0000 5171.5666 6548.9671 49881.6000 5171.5666 6548.9671 ENERGY: 359 843.3705 2959.9372 784.4373 6.0034 -7914.3690 904.6976 0.0000 0.0000 0.0000 -2415.9230 0.0000 -2415.9230 -2415.9230 0.0000 3678.8492 6426.7813 49881.6000 3678.8492 6426.7813 BRACKET: 0.00130381 356.638 -180456 111369 715000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 547.5244 2843.3965 775.8600 6.2747 -7840.7479 885.9473 0.0000 0.0000 0.0000 -2781.7451 0.0000 -2781.7451 -2781.7451 0.0000 5373.4214 6624.8733 49881.6000 5373.4214 6624.8733 BRACKET: 0.000434605 24.3526 -180456 -242.461 111369 ENERGY: 361 549.1510 2843.3708 775.8398 6.2690 -7841.8971 885.6097 0.0000 0.0000 0.0000 -2781.6568 0.0000 -2781.6568 -2781.6568 0.0000 5352.3993 6614.5348 49881.6000 5352.3993 6614.5348 BRACKET: 0.000285698 24.3526 -180456 -242.461 10886.2 ENERGY: 362 547.6825 2843.3912 775.8577 6.2741 -7840.8629 885.9127 0.0000 0.0000 0.0000 -2781.7446 0.0000 -2781.7446 -2781.7446 0.0000 5371.3277 6623.8289 49881.6000 5371.3277 6623.8289 BRACKET: 0.000270807 24.3526 -180456 -242.461 870.104 ENERGY: 363 547.5609 2843.3952 775.8595 6.2745 -7840.7745 885.9393 0.0000 0.0000 0.0000 -2781.7451 0.0000 -2781.7451 -2781.7451 0.0000 5372.9370 6624.6316 49881.6000 5372.9370 6624.6316 BRACKET: 1.65452e-06 0.000482585 -242.461 15.1963 870.104 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 43.0208 ENERGY: 364 518.8281 2788.7860 772.8860 6.5793 -7869.0976 870.8185 0.0000 0.0000 0.0000 -2911.1996 0.0000 -2911.1996 -2911.1996 0.0000 5083.9741 6265.0073 49881.6000 5083.9741 6265.0073 ENERGY: 365 560.3840 2776.1018 771.5521 6.9164 -7898.0099 866.3544 0.0000 0.0000 0.0000 -2916.7012 0.0000 -2916.7012 -2916.7012 0.0000 4638.1183 6031.3941 49881.6000 4638.1183 6031.3941 ENERGY: 366 856.0426 2877.0039 774.0082 7.6793 -7957.5117 895.9073 0.0000 0.0000 0.0000 -2546.8704 0.0000 -2546.8704 -2546.8704 0.0000 3321.1530 6014.5988 49881.6000 3321.1530 6014.5988 BRACKET: 0.00133266 369.831 -152375 128316 710400 ENERGY: 367 532.7162 2776.6791 771.9534 6.7588 -7884.7561 866.9891 0.0000 0.0000 0.0000 -2929.6594 0.0000 -2929.6594 -2929.6594 0.0000 4861.4548 6122.5647 49881.6000 4861.4548 6122.5647 BRACKET: 0.000444221 18.4598 -152375 -199.96 128316 ENERGY: 368 534.8248 2776.2284 771.8975 6.7743 -7886.0759 866.8173 0.0000 0.0000 0.0000 -2929.5336 0.0000 -2929.5336 -2929.5336 0.0000 4840.6523 6112.2995 49881.6000 4840.6523 6112.2995 BRACKET: 0.000261917 18.4598 -152375 -199.96 12607.1 ENERGY: 369 532.9205 2776.6301 771.9476 6.7604 -7884.8878 866.9709 0.0000 0.0000 0.0000 -2929.6583 0.0000 -2929.6583 -2929.6583 0.0000 4859.3906 6121.5275 49881.6000 4859.3906 6121.5275 BRACKET: 0.000243687 18.4598 -152375 -199.96 1080.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 532.7430 2776.6726 771.9526 6.7590 -7884.7734 866.9867 0.0000 0.0000 0.0000 -2929.6594 0.0000 -2929.6594 -2929.6594 0.0000 4861.1831 6122.4278 49881.6000 4861.1831 6122.4278 BRACKET: 2.0256e-06 0.00116556 -199.96 -31.5562 1080.35 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 40.189 ENERGY: 371 507.0261 2728.0917 768.9970 7.2525 -7911.6216 847.2094 0.0000 0.0000 0.0000 -3053.0449 0.0000 -3053.0449 -3053.0449 0.0000 4820.3574 6133.8153 49881.6000 4820.3574 6133.8153 ENERGY: 372 542.6530 2718.6365 769.0530 7.7720 -7939.0397 837.7871 0.0000 0.0000 0.0000 -3063.1381 0.0000 -3063.1381 -3063.1381 0.0000 4647.2885 6275.0554 49881.6000 4647.2885 6275.0554 ENERGY: 373 800.3685 2817.3644 779.0082 8.8843 -7995.5327 857.4013 0.0000 0.0000 0.0000 -2732.5061 0.0000 -2732.5061 -2732.5061 0.0000 3959.2170 7043.9576 49881.6000 3959.2170 7043.9576 BRACKET: 0.00134043 330.632 -149996 105677 641518 ENERGY: 374 520.5310 2717.7886 768.6517 7.5549 -7927.6774 840.3286 0.0000 0.0000 0.0000 -3072.8227 0.0000 -3072.8227 -3072.8227 0.0000 4756.2241 6222.2960 49881.6000 4756.2241 6222.2960 BRACKET: 0.000446809 19.7778 -149996 -286.448 105677 ENERGY: 375 522.2730 2717.5743 768.6676 7.5764 -7928.8094 839.9874 0.0000 0.0000 0.0000 -3072.7308 0.0000 -3072.7308 -3072.7308 0.0000 4748.5029 6228.6997 49881.6000 4748.5029 6228.6997 BRACKET: 0.000281155 19.7778 -149996 -286.448 10264.7 ENERGY: 376 520.7005 2717.7642 768.6530 7.5570 -7927.7906 840.2936 0.0000 0.0000 0.0000 -3072.8222 0.0000 -3072.8222 -3072.8222 0.0000 4755.4617 6222.9259 49881.6000 4755.4617 6222.9259 BRACKET: 0.00026459 19.7778 -149996 -286.448 768.247 ENERGY: 377 520.5759 2717.7820 768.6520 7.5555 -7927.7076 840.3193 0.0000 0.0000 0.0000 -3072.8228 0.0000 -3072.8228 -3072.8228 0.0000 4756.0213 6222.4629 49881.6000 4756.0213 6222.4629 BRACKET: 1.8406e-06 0.000579173 -286.448 -6.16242 768.247 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 41.2536 ENERGY: 378 490.6066 2675.0877 766.7942 7.9193 -7953.6237 814.9222 0.0000 0.0000 0.0000 -3198.2937 0.0000 -3198.2937 -3198.2937 0.0000 4965.6466 6442.3485 49881.6000 4965.6466 6442.3485 ENERGY: 379 515.0127 2669.1219 767.7187 8.3058 -7980.0657 800.8081 0.0000 0.0000 0.0000 -3219.0986 0.0000 -3219.0986 -3219.0986 0.0000 5045.0108 6786.7258 49881.6000 5045.0108 6786.7258 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 731.6701 2768.2442 778.4298 9.1453 -8034.4683 810.5554 0.0000 0.0000 0.0000 -2936.4235 0.0000 -2936.4235 -2936.4235 0.0000 4824.7529 7885.5615 49881.6000 4824.7529 7885.5615 BRACKET: 0.00128947 282.675 -170835 74906 589043 ENERGY: 381 501.7998 2667.0379 767.1357 8.1860 -7971.9800 803.8587 0.0000 0.0000 0.0000 -3223.9620 0.0000 -3223.9620 -3223.9620 0.0000 5027.5780 6661.5894 49881.6000 5027.5780 6661.5894 BRACKET: 0.000429825 25.6683 -170835 -310.274 74906 ENERGY: 382 502.8922 2667.0931 767.1820 8.1979 -7972.7863 803.5041 0.0000 0.0000 0.0000 -3223.9169 0.0000 -3223.9169 -3223.9169 0.0000 5029.2270 6672.9345 49881.6000 5029.2270 6672.9345 BRACKET: 0.000312328 25.6683 -170835 -310.274 7185.99 ENERGY: 383 501.9067 2667.0419 767.1402 8.1872 -7972.0604 803.8227 0.0000 0.0000 0.0000 -3223.9616 0.0000 -3223.9616 -3223.9616 0.0000 5027.7502 6662.7205 49881.6000 5027.7502 6662.7205 BRACKET: 0.000300579 25.6683 -170835 -310.274 439.107 ENERGY: 384 501.8286 2667.0390 767.1369 8.1864 -7972.0016 803.8490 0.0000 0.0000 0.0000 -3223.9619 0.0000 -3223.9619 -3223.9619 0.0000 5027.6253 6661.8953 49881.6000 5027.6253 6661.8953 BRACKET: 0.000299625 25.6683 -170835 -310.274 -108.04 ENERGY: 385 501.8080 2667.0382 767.1360 8.1861 -7971.9862 803.8559 0.0000 0.0000 0.0000 -3223.9620 0.0000 -3223.9620 -3223.9620 0.0000 5027.5910 6661.6760 49881.6000 5027.5910 6661.6760 BRACKET: 3.52341e-07 9.11906e-05 -310.274 -252.707 -108.04 ENERGY: 386 501.8122 2667.0384 767.1362 8.1862 -7971.9894 803.8545 0.0000 0.0000 0.0000 -3223.9620 0.0000 -3223.9620 -3223.9620 0.0000 5027.5980 6661.7209 49881.6000 5027.5980 6661.7209 BRACKET: 1.52119e-07 2.14535e-05 -310.274 -252.707 -222.963 ENERGY: 387 501.8088 2667.0382 767.1360 8.1861 -7971.9868 803.8556 0.0000 0.0000 0.0000 -3223.9620 0.0000 -3223.9620 -3223.9620 0.0000 5027.5924 6661.6845 49881.6000 5027.5924 6661.6845 BRACKET: 5.18255e-08 5.06252e-05 -252.707 -247.066 -222.963 ENERGY: 388 501.8091 2667.0383 767.1360 8.1861 -7971.9871 803.8555 0.0000 0.0000 0.0000 -3223.9620 0.0000 -3223.9620 -3223.9620 0.0000 5027.5928 6661.6881 49881.6000 5027.5928 6661.6881 BRACKET: 1.40228e-08 2.91717e-05 -252.707 -247.066 -244.657 ENERGY: 389 501.8088 2667.0382 767.1360 8.1861 -7971.9868 803.8556 0.0000 0.0000 0.0000 -3223.9620 0.0000 -3223.9620 -3223.9620 0.0000 5027.5924 6661.6849 49881.6000 5027.5924 6661.6849 BRACKET: 1.02426e-08 2.91717e-05 -252.707 -247.066 -246.827 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 501.8088 2667.0382 767.1360 8.1861 -7971.9868 803.8556 0.0000 0.0000 0.0000 -3223.9620 0.0000 -3223.9620 -3223.9620 0.0000 5027.5923 6661.6845 49881.6000 5027.5923 6661.6845 BRACKET: 9.86454e-09 2.91717e-05 -252.707 -247.066 -247.044 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 44.7564 ENERGY: 391 478.0213 2619.7937 762.9714 8.2945 -7997.7418 777.4911 0.0000 0.0000 0.0000 -3351.1698 0.0000 -3351.1698 -3351.1698 0.0000 5288.5735 6629.1331 49881.6000 5288.5735 6629.1331 ENERGY: 392 513.4397 2609.8449 761.3338 8.4196 -8024.0090 761.7499 0.0000 0.0000 0.0000 -3369.2212 0.0000 -3369.2212 -3369.2212 0.0000 5389.4383 6707.5833 49881.6000 5389.4383 6707.5833 ENERGY: 393 769.1572 2702.6222 765.3503 8.7189 -8077.9864 764.7155 0.0000 0.0000 0.0000 -3067.4223 0.0000 -3067.4223 -3067.4223 0.0000 5137.0493 7235.8901 49881.6000 5137.0493 7235.8901 BRACKET: 0.00121527 301.799 -180006 91846.8 659897 ENERGY: 394 494.8169 2609.0171 761.6068 8.3756 -8015.1115 765.8418 0.0000 0.0000 0.0000 -3375.4532 0.0000 -3375.4532 -3375.4532 0.0000 5371.4106 6666.7170 49881.6000 5371.4106 6666.7170 BRACKET: 0.000405091 24.2834 -180006 -327.442 91846.8 ENERGY: 395 496.3712 2608.9089 761.5669 8.3799 -8015.9995 765.3768 0.0000 0.0000 0.0000 -3375.3959 0.0000 -3375.3959 -3375.3959 0.0000 5374.0061 6670.2051 49881.6000 5374.0061 6670.2051 BRACKET: 0.00028235 24.2834 -180006 -327.442 8857.06 ENERGY: 396 494.9693 2609.0044 761.6027 8.3760 -8015.2000 765.7947 0.0000 0.0000 0.0000 -3375.4530 0.0000 -3375.4530 -3375.4530 0.0000 5371.6799 6667.0616 49881.6000 5371.6799 6667.0616 BRACKET: 0.000270076 24.2834 -180006 -327.442 590.703 ENERGY: 397 494.8629 2609.0133 761.6055 8.3757 -8015.1382 765.8276 0.0000 0.0000 0.0000 -3375.4533 0.0000 -3375.4533 -3375.4533 0.0000 5371.4922 6666.8211 49881.6000 5371.4922 6666.8211 BRACKET: 1.36379e-06 0.000329189 -327.442 -49.9638 590.703 ENERGY: 398 494.8735 2609.0124 761.6053 8.3757 -8015.1444 765.8243 0.0000 0.0000 0.0000 -3375.4533 0.0000 -3375.4533 -3375.4533 0.0000 5371.5110 6666.8451 49881.6000 5371.5110 6666.8451 LDB: LOAD: AVG 25.6133 MAX 29.7539 MSGS: TOTAL 3 MAXC 2 MAXP 1 None LDB: LOAD: AVG 25.6133 MAX 26.082 MSGS: TOTAL 3 MAXC 2 MAXP 1 Refine BRACKET: 9.5162e-07 0.000348729 -49.9638 14.1029 590.703 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 42.3041 ENERGY: 399 485.1476 2552.0339 758.8462 8.2212 -8039.4794 740.1899 0.0000 0.0000 0.0000 -3495.0407 0.0000 -3495.0407 -3495.0407 0.0000 5473.3028 6128.0480 49881.6000 5473.3028 6128.0480 Info: Benchmark time: 2 CPUs 0.383359 s/step 4.43703 days/ns 26033 kB memory TIMING: 400 CPU: 200.008, 0.383867/step Wall: 200.008, 0.383867/step, 0.0639779 hours remaining, 26033 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 531.2230 2533.3522 759.4480 8.0847 -8064.2435 724.7185 0.0000 0.0000 0.0000 -3507.4171 0.0000 -3507.4171 -3507.4171 0.0000 5416.6342 5697.8357 49881.6000 5416.6342 5697.8357 WRITING COORDINATES TO DCD FILE AT STEP 400 ENERGY: 401 790.3638 2612.6439 769.8736 7.8649 -8115.0160 728.6731 0.0000 0.0000 0.0000 -3205.5966 0.0000 -3205.5966 -3205.5966 0.0000 4892.6025 5244.1671 49881.6000 4892.6025 5244.1671 BRACKET: 0.00122843 301.821 -161241 101119 640971 ENERGY: 402 506.9200 2535.9790 758.8317 8.1351 -8054.6610 729.4235 0.0000 0.0000 0.0000 -3515.3717 0.0000 -3515.3717 -3515.3717 0.0000 5488.3801 5881.6085 49881.6000 5488.3801 5881.6085 BRACKET: 0.000409478 20.3311 -161241 -140.04 101119 ENERGY: 403 508.9808 2535.4585 758.8720 8.1300 -8055.6168 728.8812 0.0000 0.0000 0.0000 -3515.2944 0.0000 -3515.2944 -3515.2944 0.0000 5485.4406 5865.6723 49881.6000 5485.4406 5865.6723 BRACKET: 0.000267616 20.3311 -161241 -140.04 9965.82 ENERGY: 404 507.1224 2535.9243 758.8355 8.1346 -8054.7567 729.3686 0.0000 0.0000 0.0000 -3515.3713 0.0000 -3515.3713 -3515.3713 0.0000 5488.0945 5880.0055 49881.6000 5488.0945 5880.0055 BRACKET: 0.00025343 20.3311 -161241 -140.04 870.386 ENERGY: 405 506.9529 2535.9700 758.8323 8.1350 -8054.6766 729.4145 0.0000 0.0000 0.0000 -3515.3718 0.0000 -3515.3718 -3515.3718 0.0000 5488.3339 5881.3474 49881.6000 5488.3339 5881.3474 BRACKET: 1.57625e-06 0.000473598 -140.04 24.6113 870.386 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 42.542 ENERGY: 406 488.7960 2476.5996 759.6044 7.9284 -8079.1102 709.0576 0.0000 0.0000 0.0000 -3637.1241 0.0000 -3637.1241 -3637.1241 0.0000 5370.9227 5169.2563 49881.6000 5370.9227 5169.2563 ENERGY: 407 515.1357 2455.5823 762.3488 7.7549 -8103.9312 700.2149 0.0000 0.0000 0.0000 -3662.8945 0.0000 -3662.8945 -3662.8945 0.0000 5117.1428 4588.5118 49881.6000 5117.1428 4588.5118 ENERGY: 408 697.3935 2530.4072 773.5130 7.5037 -8154.6895 723.3481 0.0000 0.0000 0.0000 -3422.5240 0.0000 -3422.5240 -3422.5240 0.0000 4270.1415 3913.8910 49881.6000 4270.1415 3913.8910 BRACKET: 0.00119884 240.371 -184428 55660.2 551648 ENERGY: 409 505.1581 2457.0117 761.5406 7.7922 -8098.1485 701.1809 0.0000 0.0000 0.0000 -3665.4652 0.0000 -3665.4652 -3665.4652 0.0000 5223.7724 4746.8671 49881.6000 5223.7724 4746.8671 BRACKET: 0.000399614 28.341 -184428 -97.0645 55660.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 506.0514 2456.7751 761.6167 7.7884 -8098.7259 701.0540 0.0000 0.0000 0.0000 -3665.4403 0.0000 -3665.4403 -3665.4403 0.0000 5216.9989 4734.2667 49881.6000 5216.9989 4734.2667 BRACKET: 0.000316307 28.341 -184428 -97.0645 5471.91 ENERGY: 411 505.2464 2456.9871 761.5481 7.7918 -8098.2063 701.1679 0.0000 0.0000 0.0000 -3665.4650 0.0000 -3665.4650 -3665.4650 0.0000 5223.0974 4745.6028 49881.6000 5223.0974 4745.6028 BRACKET: 0.000307976 28.341 -184428 -97.0645 459.756 ENERGY: 412 505.1762 2457.0066 761.5421 7.7921 -8098.1605 701.1782 0.0000 0.0000 0.0000 -3665.4653 0.0000 -3665.4653 -3665.4653 0.0000 5223.6325 4746.6063 49881.6000 5223.6325 4746.6063 BRACKET: 9.25629e-07 0.000279015 -97.0645 16.973 459.756 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 43.71 ENERGY: 413 473.1493 2403.5569 763.2063 7.7921 -8122.8313 691.9874 0.0000 0.0000 0.0000 -3783.1392 0.0000 -3783.1392 -3783.1392 0.0000 4933.4737 4390.4782 49881.6000 4933.4737 4390.4782 ENERGY: 414 492.0211 2388.8845 766.9110 7.8500 -8147.9440 695.4192 0.0000 0.0000 0.0000 -3796.8582 0.0000 -3796.8582 -3796.8582 0.0000 4514.0258 4180.6443 49881.6000 4514.0258 4180.6443 ENERGY: 415 685.2403 2476.9463 780.0674 8.1340 -8199.4604 749.0201 0.0000 0.0000 0.0000 -3500.0522 0.0000 -3500.0522 -3500.0522 0.0000 3305.2376 4256.3799 49881.6000 3305.2376 4256.3799 BRACKET: 0.00116165 296.806 -170384 100639 675515 ENERGY: 416 479.1107 2389.7721 765.3089 7.8219 -8138.6070 692.5704 0.0000 0.0000 0.0000 -3804.0229 0.0000 -3804.0229 -3804.0229 0.0000 4636.2181 4192.7562 49881.6000 4636.2181 4192.7562 BRACKET: 0.000387215 20.8836 -170384 -390.86 100639 ENERGY: 417 480.0878 2389.4432 765.4570 7.8244 -8139.5381 692.7691 0.0000 0.0000 0.0000 -3803.9566 0.0000 -3803.9566 -3803.9566 0.0000 4619.9543 4185.7681 49881.6000 4619.9543 4185.7681 BRACKET: 0.000258339 20.8836 -170384 -390.86 9662.9 ENERGY: 418 479.2053 2389.7368 765.3236 7.8222 -8138.7002 692.5894 0.0000 0.0000 0.0000 -3804.0229 0.0000 -3804.0229 -3804.0229 0.0000 4634.5969 4192.0452 49881.6000 4634.5969 4192.0452 BRACKET: 1.43196e-05 0.0663309 -390.86 614.043 9662.9 ENERGY: 419 479.1600 2389.7536 765.3166 7.8220 -8138.6557 692.5803 0.0000 0.0000 0.0000 -3804.0231 0.0000 -3804.0231 -3804.0231 0.0000 4635.3723 4192.3851 49881.6000 4635.3723 4192.3851 BRACKET: 1.43196e-06 0.000208627 -390.86 133.669 614.043 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 479.1520 2389.7566 765.3154 7.8220 -8138.6477 692.5787 0.0000 0.0000 0.0000 -3804.0231 0.0000 -3804.0231 -3804.0231 0.0000 4635.5090 4192.4449 49881.6000 4635.5090 4192.4449 BRACKET: 8.05526e-07 0.0001682 48.7419 133.669 614.043 ENERGY: 421 479.1585 2389.7542 765.3164 7.8220 -8138.6542 692.5800 0.0000 0.0000 0.0000 -3804.0231 0.0000 -3804.0231 -3804.0231 0.0000 4635.3979 4192.3963 49881.6000 4635.3979 4192.3963 BRACKET: 7.07211e-07 0.0001682 117.735 133.669 614.043 ENERGY: 422 479.1597 2389.7537 765.3166 7.8220 -8138.6554 692.5803 0.0000 0.0000 0.0000 -3804.0231 0.0000 -3804.0231 -3804.0231 0.0000 4635.3766 4192.3870 49881.6000 4635.3766 4192.3870 BRACKET: 6.88381e-07 0.0001682 130.949 133.669 614.043 ENERGY: 423 479.1600 2389.7536 765.3166 7.8220 -8138.6556 692.5803 0.0000 0.0000 0.0000 -3804.0231 0.0000 -3804.0231 -3804.0231 0.0000 4635.3727 4192.3852 49881.6000 4635.3727 4192.3852 BRACKET: 6.84894e-07 0.0001682 133.397 133.669 614.043 ENERGY: 424 479.1600 2389.7536 765.3166 7.8220 -8138.6556 692.5803 0.0000 0.0000 0.0000 -3804.0231 0.0000 -3804.0231 -3804.0231 0.0000 4635.3723 4192.3851 49881.6000 4635.3723 4192.3851 BRACKET: 6.84545e-07 0.0001682 133.642 133.669 614.043 ENERGY: 425 479.1600 2389.7536 765.3166 7.8220 -8138.6557 692.5803 0.0000 0.0000 0.0000 -3804.0231 0.0000 -3804.0231 -3804.0231 0.0000 4635.3723 4192.3851 49881.6000 4635.3723 4192.3851 BRACKET: 3.87495e-11 2.78267e-06 133.642 133.667 133.669 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 36.7171 ENERGY: 426 456.2425 2335.8130 766.5322 8.0879 -8159.4900 687.8137 0.0000 0.0000 0.0000 -3905.0006 0.0000 -3905.0006 -3905.0006 0.0000 4345.7277 4325.0084 49881.6000 4345.7277 4325.0084 ENERGY: 427 488.5500 2317.5316 770.4153 8.4237 -8180.7259 693.2968 0.0000 0.0000 0.0000 -3902.5085 0.0000 -3902.5085 -3902.5085 0.0000 3935.0479 4575.9109 49881.6000 3935.0479 4575.9109 BRACKET: 0.000828223 100.978 -367171 -119819 132932 ENERGY: 428 464.6610 2322.6604 768.0500 8.2391 -8169.5500 689.0772 0.0000 0.0000 0.0000 -3916.8622 0.0000 -3916.8622 -3916.8622 0.0000 4165.3447 4429.4217 49881.6000 4165.3447 4429.4217 BRACKET: 0.000414111 14.3537 -119819 -305.791 132932 ENERGY: 429 466.3571 2321.7069 768.2539 8.2567 -8170.6628 689.3630 0.0000 0.0000 0.0000 -3916.7252 0.0000 -3916.7252 -3916.7252 0.0000 4143.8012 4442.5554 49881.6000 4143.8012 4442.5554 BRACKET: 0.000218849 11.8616 -119819 -305.791 12931.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 464.8238 2322.5607 768.0701 8.2409 -8169.6613 689.1044 0.0000 0.0000 0.0000 -3916.8615 0.0000 -3916.8615 -3916.8615 0.0000 4163.2041 4430.7192 49881.6000 4163.2041 4430.7192 BRACKET: 0.000199323 11.8616 -119819 -305.791 1017.17 ENERGY: 431 464.7004 2322.6361 768.0549 8.2396 -8169.5772 689.0838 0.0000 0.0000 0.0000 -3916.8624 0.0000 -3916.8624 -3916.8624 0.0000 4164.8237 4429.7356 49881.6000 4164.8237 4429.7356 BRACKET: 2.16958e-06 0.00088161 -305.791 15.7446 1017.17 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 32.3572 ENERGY: 432 454.8835 2289.0362 768.5554 8.3759 -8178.4852 682.8349 0.0000 0.0000 0.0000 -3974.7994 0.0000 -3974.7994 -3974.7994 0.0000 4047.9033 4522.6596 49881.6000 4047.9033 4522.6596 ENERGY: 433 456.5047 2263.6857 769.9568 8.5189 -8187.4940 679.0362 0.0000 0.0000 0.0000 -4009.7917 0.0000 -4009.7917 -4009.7917 0.0000 3907.8600 4646.6675 49881.6000 3907.8600 4646.6675 ENERGY: 434 494.6448 2237.6942 775.4951 8.8247 -8205.8023 679.1875 0.0000 0.0000 0.0000 -4009.9560 0.0000 -4009.9560 -4009.9560 0.0000 3542.7289 4974.2854 49881.6000 3542.7289 4974.2854 ENERGY: 435 716.0983 2284.1644 797.7366 9.5146 -8243.5632 714.4706 0.0000 0.0000 0.0000 -3721.5787 0.0000 -3721.5787 -3721.5787 0.0000 2538.1426 6034.2395 49881.6000 2538.1426 6034.2395 BRACKET: 0.00128588 288.377 -109391 109559 568830 ENERGY: 436 469.7695 2246.5301 772.2770 8.6690 -8196.6330 677.7828 0.0000 0.0000 0.0000 -4021.6045 0.0000 -4021.6045 -4021.6045 0.0000 3707.6972 4766.4511 49881.6000 3707.6972 4766.4511 BRACKET: 0.000428627 11.8128 -109391 -233.538 109559 ENERGY: 437 471.7293 2245.2790 772.5577 8.6843 -8197.5450 677.8025 0.0000 0.0000 0.0000 -4021.4923 0.0000 -4021.4923 -4021.4923 0.0000 3689.3176 4782.8713 49881.6000 3689.3176 4782.8713 BRACKET: 0.000236418 11.8128 -109391 -233.538 10679.9 ENERGY: 438 469.9603 2246.4013 772.3046 8.6705 -8196.7243 677.7836 0.0000 0.0000 0.0000 -4021.6039 0.0000 -4021.6039 -4021.6039 0.0000 3705.8691 4768.0784 49881.6000 3705.8691 4768.0784 BRACKET: 0.000217197 11.8128 -109391 -233.538 857.183 ENERGY: 439 469.8122 2246.5012 772.2832 8.6694 -8196.6533 677.7830 0.0000 0.0000 0.0000 -4021.6044 0.0000 -4021.6044 -4021.6044 0.0000 3707.2893 4766.8170 49881.6000 3707.2893 4766.8170 BRACKET: 0.00021554 11.8128 -109391 -233.538 10.8654 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.696 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 463.3252 2191.4169 775.7425 8.7447 -8215.6556 662.7410 0.0000 0.0000 0.0000 -4113.6853 0.0000 -4113.6853 -4113.6853 0.0000 3388.8339 4711.5666 49881.6000 3388.8339 4711.5666 ENERGY: 441 497.2980 2170.1977 782.0819 8.8270 -8235.0934 658.8542 0.0000 0.0000 0.0000 -4117.8346 0.0000 -4117.8346 -4117.8346 0.0000 3009.6675 4816.9130 49881.6000 3009.6675 4816.9130 ENERGY: 442 691.5189 2228.9406 803.2583 9.0106 -8275.2556 686.1330 0.0000 0.0000 0.0000 -3856.3943 0.0000 -3856.3943 -3856.3943 0.0000 2042.5898 5491.0510 49881.6000 2042.5898 5491.0510 BRACKET: 0.00124615 261.44 -116188 96721.4 536693 ENERGY: 443 476.8272 2175.6232 778.8540 8.7888 -8226.2293 659.2244 0.0000 0.0000 0.0000 -4126.9115 0.0000 -4126.9115 -4126.9115 0.0000 3225.3196 4785.5383 49881.6000 3225.3196 4785.5383 BRACKET: 0.000415382 13.2262 -116188 -157.176 96721.4 ENERGY: 444 478.4937 2174.7682 779.1504 8.7926 -8227.1121 659.0831 0.0000 0.0000 0.0000 -4126.8241 0.0000 -4126.8241 -4126.8241 0.0000 3207.7162 4790.5877 49881.6000 3207.7162 4790.5877 BRACKET: 0.000245957 13.2262 -116188 -157.176 9498.18 ENERGY: 445 476.9901 2175.5346 778.8834 8.7892 -8226.3175 659.2093 0.0000 0.0000 0.0000 -4126.9109 0.0000 -4126.9109 -4126.9109 0.0000 3223.5666 4786.0300 49881.6000 3223.5666 4786.0300 BRACKET: 0.000229015 13.2262 -116188 -157.176 808.065 ENERGY: 446 476.8535 2175.6088 778.8588 8.7889 -8226.2435 659.2220 0.0000 0.0000 0.0000 -4126.9115 0.0000 -4126.9115 -4126.9115 0.0000 3225.0368 4785.6176 49881.6000 3225.0368 4785.6176 BRACKET: 1.88249e-06 0.000641122 -157.176 -1.37779 808.065 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.8705 ENERGY: 447 467.6951 2134.8735 779.9102 8.7611 -8247.5716 639.3602 0.0000 0.0000 0.0000 -4216.9715 0.0000 -4216.9715 -4216.9715 0.0000 2910.6400 4441.7379 49881.6000 2910.6400 4441.7379 ENERGY: 448 500.8885 2127.3645 782.4723 8.7761 -8269.3745 629.7549 0.0000 0.0000 0.0000 -4220.1182 0.0000 -4220.1182 -4220.1182 0.0000 2505.9650 4219.6949 49881.6000 2505.9650 4219.6949 ENERGY: 449 696.4906 2212.7499 792.0553 8.9264 -8314.3820 641.1073 0.0000 0.0000 0.0000 -3963.0526 0.0000 -3963.0526 -3963.0526 0.0000 1442.0336 4157.6923 49881.6000 1442.0336 4157.6923 BRACKET: 0.00121869 257.066 -114782 99478.4 535812 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 480.2074 2126.7026 781.0972 8.7640 -8259.2046 632.9503 0.0000 0.0000 0.0000 -4229.4831 0.0000 -4229.4831 -4229.4831 0.0000 2712.4307 4315.1308 49881.6000 2712.4307 4315.1308 BRACKET: 0.000406228 12.5116 -114782 -66.1641 99478.4 ENERGY: 451 481.8632 2126.4457 781.2202 8.7648 -8260.2175 632.5328 0.0000 0.0000 0.0000 -4229.3908 0.0000 -4229.3908 -4229.3908 0.0000 2693.5334 4305.2877 49881.6000 2693.5334 4305.2877 BRACKET: 0.000236632 12.5116 -114782 -66.1641 9872.92 ENERGY: 452 480.3688 2126.6737 781.1094 8.7640 -8259.3060 632.9076 0.0000 0.0000 0.0000 -4229.4825 0.0000 -4229.4825 -4229.4825 0.0000 2710.5475 4314.1325 49881.6000 2710.5475 4314.1325 BRACKET: 0.000219672 12.5116 -114782 -66.1641 927.588 ENERGY: 453 480.2235 2126.6997 781.0984 8.7640 -8259.2149 632.9460 0.0000 0.0000 0.0000 -4229.4833 0.0000 -4229.4833 -4229.4833 0.0000 2712.2409 4315.0293 49881.6000 2712.2409 4315.0293 BRACKET: 1.88441e-06 0.00084019 -66.1641 33.1988 927.588 ENERGY: 454 480.2219 2126.7000 781.0983 8.7640 -8259.2138 632.9464 0.0000 0.0000 0.0000 -4229.4832 0.0000 -4229.4832 -4229.4832 0.0000 2712.2608 4315.0403 49881.6000 2712.2608 4315.0403 BRACKET: 1.71481e-06 0.00084019 23.2748 33.1988 927.588 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.3343 ENERGY: 455 471.0214 2095.4505 778.2887 8.8686 -8280.5720 608.4828 0.0000 0.0000 0.0000 -4318.4601 0.0000 -4318.4601 -4318.4601 0.0000 2600.9296 3963.1616 49881.6000 2600.9296 3963.1616 ENERGY: 456 503.7072 2093.3825 777.4882 9.0124 -8302.3931 593.2054 0.0000 0.0000 0.0000 -4325.5974 0.0000 -4325.5974 -4325.5974 0.0000 2393.8341 3710.4560 49881.6000 2393.8341 3710.4560 ENERGY: 457 696.9827 2177.3568 781.9516 9.4155 -8347.3907 589.7151 0.0000 0.0000 0.0000 -4091.9690 0.0000 -4091.9690 -4091.9690 0.0000 1684.9420 3495.3869 49881.6000 1684.9420 3495.3869 BRACKET: 0.00120509 233.628 -119711 84352.8 499395 ENERGY: 458 485.1085 2090.6897 777.5746 8.9483 -8293.3245 598.4176 0.0000 0.0000 0.0000 -4332.5857 0.0000 -4332.5857 -4332.5857 0.0000 2485.4749 3797.3411 49881.6000 2485.4749 3797.3411 BRACKET: 0.000401697 14.1256 -119711 -69.7269 84352.8 ENERGY: 459 486.6447 2090.7341 777.5505 8.9544 -8294.2285 597.8272 0.0000 0.0000 0.0000 -4332.5175 0.0000 -4332.5175 -4332.5175 0.0000 2476.5126 3787.3598 49881.6000 2476.5126 3787.3598 BRACKET: 0.000252384 14.1256 -119711 -69.7269 8361.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 485.2589 2090.6919 777.5721 8.9489 -8293.4149 598.3579 0.0000 0.0000 0.0000 -4332.5852 0.0000 -4332.5852 -4332.5852 0.0000 2484.5853 3796.3346 49881.6000 2484.5853 3796.3346 BRACKET: 0.000237453 14.1256 -119711 -69.7269 773.29 ENERGY: 461 485.1235 2090.6899 777.5744 8.9484 -8293.3335 598.4117 0.0000 0.0000 0.0000 -4332.5857 0.0000 -4332.5857 -4332.5857 0.0000 2485.3861 3797.2405 49881.6000 2485.3861 3797.2405 BRACKET: 0.00023596 14.1256 -119711 -69.7269 14.5741 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.6371 ENERGY: 462 472.8458 2062.5421 774.0184 9.2188 -8311.6494 572.8709 0.0000 0.0000 0.0000 -4420.1534 0.0000 -4420.1534 -4420.1534 0.0000 2713.0573 3749.4093 49881.6000 2713.0573 3749.4093 ENERGY: 463 501.9666 2063.0707 772.9641 9.5118 -8330.3670 556.0087 0.0000 0.0000 0.0000 -4426.8451 0.0000 -4426.8451 -4426.8451 0.0000 2855.1150 3807.0614 49881.6000 2855.1150 3807.0614 ENERGY: 464 685.5821 2150.5065 778.6105 10.1654 -8368.9598 548.7063 0.0000 0.0000 0.0000 -4195.3890 0.0000 -4195.3890 -4195.3890 0.0000 2853.4783 4215.3578 49881.6000 2853.4783 4215.3578 BRACKET: 0.00117657 231.456 -120239 86283.1 505953 ENERGY: 465 484.7685 2059.3585 773.0959 9.3868 -8322.5073 561.9952 0.0000 0.0000 0.0000 -4433.9024 0.0000 -4433.9024 -4433.9024 0.0000 2822.7458 3786.6409 49881.6000 2822.7458 3786.6409 BRACKET: 0.00039219 13.749 -120239 -62.233 86283.1 ENERGY: 466 486.1628 2059.5044 773.0627 9.3991 -8323.2901 561.3286 0.0000 0.0000 0.0000 -4433.8325 0.0000 -4433.8325 -4433.8325 0.0000 2828.2406 3789.4374 49881.6000 2828.2406 3789.4374 BRACKET: 0.000244842 13.749 -120239 -62.233 8561.59 ENERGY: 467 484.9047 2059.3709 773.0924 9.3880 -8322.5854 561.9278 0.0000 0.0000 0.0000 -4433.9016 0.0000 -4433.9016 -4433.9016 0.0000 2823.3040 3786.9142 49881.6000 2823.3040 3786.9142 BRACKET: 0.000230108 13.749 -120239 -62.233 800.048 ENERGY: 468 484.7821 2059.3597 773.0956 9.3869 -8322.5151 561.9884 0.0000 0.0000 0.0000 -4433.9024 0.0000 -4433.9024 -4433.9024 0.0000 2822.8015 3786.6679 49881.6000 2822.8015 3786.6679 BRACKET: 0.000228634 13.749 -120239 -62.233 23.9942 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 31.2097 ENERGY: 469 465.7664 2033.7752 770.1586 9.8078 -8336.1074 538.7319 0.0000 0.0000 0.0000 -4517.8675 0.0000 -4517.8675 -4517.8675 0.0000 3236.4478 3968.7198 49881.6000 3236.4478 3968.7198 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 486.5229 2036.3326 769.1831 10.3234 -8350.0265 523.6833 0.0000 0.0000 0.0000 -4523.9812 0.0000 -4523.9812 -4523.9812 0.0000 3546.9784 4236.0768 49881.6000 3546.9784 4236.0768 ENERGY: 471 648.0829 2126.1011 773.4041 11.6439 -8378.7824 519.1830 0.0000 0.0000 0.0000 -4300.3675 0.0000 -4300.3675 -4300.3675 0.0000 3895.2116 5070.5503 49881.6000 3895.2116 5070.5503 BRACKET: 0.00118113 223.614 -114493 83614.5 486410 ENERGY: 472 472.9197 2031.8195 769.3509 10.0944 -8344.1152 529.0205 0.0000 0.0000 0.0000 -4530.9102 0.0000 -4530.9102 -4530.9102 0.0000 3430.8812 4115.1307 49881.6000 3430.8812 4115.1307 BRACKET: 0.000393709 13.0426 -114493 -63.75 83614.5 ENERGY: 473 473.9615 2032.0453 769.3180 10.1165 -8344.7028 528.4203 0.0000 0.0000 0.0000 -4530.8412 0.0000 -4530.8412 -4530.8412 0.0000 3443.7870 4127.0059 49881.6000 3443.7870 4127.0059 BRACKET: 0.000244289 13.0426 -114493 -63.75 8292.68 ENERGY: 474 473.0207 2031.8399 769.3474 10.0966 -8344.1740 528.9598 0.0000 0.0000 0.0000 -4530.9096 0.0000 -4530.9096 -4530.9096 0.0000 3432.1787 4116.3099 49881.6000 3432.1787 4116.3099 BRACKET: 0.000229347 13.0426 -114493 -63.75 771.794 ENERGY: 475 472.9298 2031.8215 769.3505 10.0946 -8344.1211 529.0144 0.0000 0.0000 0.0000 -4530.9102 0.0000 -4530.9102 -4530.9102 0.0000 3431.0111 4115.2486 49881.6000 3431.0111 4115.2486 BRACKET: 1.66022e-06 0.000627239 -63.75 19.8032 771.794 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.7525 ENERGY: 476 449.9312 2004.6753 767.1846 10.6701 -8355.8623 509.6688 0.0000 0.0000 0.0000 -4613.7323 0.0000 -4613.7323 -4613.7323 0.0000 3693.5218 4154.5191 49881.6000 3693.5218 4154.5191 ENERGY: 477 464.4459 2004.2196 766.5754 11.3889 -8367.8791 498.0808 0.0000 0.0000 0.0000 -4623.1685 0.0000 -4623.1685 -4623.1685 0.0000 3860.4145 4284.9799 49881.6000 3860.4145 4284.9799 ENERGY: 478 606.0052 2083.9361 770.1543 13.2660 -8392.6942 498.7652 0.0000 0.0000 0.0000 -4420.5674 0.0000 -4420.5674 -4420.5674 0.0000 3909.2276 4824.5782 49881.6000 3909.2276 4824.5782 BRACKET: 0.00116636 202.601 -118626 70174.4 452583 ENERGY: 479 454.6864 2001.2643 766.6177 11.1050 -8363.3808 501.4774 0.0000 0.0000 0.0000 -4628.2300 0.0000 -4628.2300 -4628.2300 0.0000 3803.8449 4220.1124 49881.6000 3803.8449 4220.1124 BRACKET: 0.000388787 14.4977 -118626 -36.4088 70174.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 455.4301 2001.3934 766.6036 11.1325 -8363.8288 501.0893 0.0000 0.0000 0.0000 -4628.1800 0.0000 -4628.1800 -4628.1800 0.0000 3809.5388 4225.4735 49881.6000 3809.5388 4225.4735 BRACKET: 0.000258793 14.4977 -118626 -36.4088 6979.44 ENERGY: 481 454.7585 2001.2755 766.6162 11.1077 -8363.4257 501.4381 0.0000 0.0000 0.0000 -4628.2296 0.0000 -4628.2296 -4628.2296 0.0000 3804.4194 4220.6420 49881.6000 3804.4194 4220.6420 BRACKET: 0.000245794 14.4977 -118626 -36.4088 665.131 ENERGY: 482 454.6936 2001.2654 766.6175 11.1052 -8363.3853 501.4735 0.0000 0.0000 0.0000 -4628.2300 0.0000 -4628.2300 -4628.2300 0.0000 3803.9024 4220.1653 49881.6000 3803.9024 4220.1653 BRACKET: 0.000244494 14.4977 -118626 -36.4088 33.7458 ENERGY: 483 454.6872 2001.2644 766.6177 11.1050 -8363.3813 501.4770 0.0000 0.0000 0.0000 -4628.2300 0.0000 -4628.2300 -4628.2300 0.0000 3803.8506 4220.1176 49881.6000 3803.8506 4220.1176 BRACKET: 0.000244364 14.4977 -118626 -36.4088 -29.3922 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.506 ENERGY: 484 435.6584 1968.3723 765.7824 11.5423 -8376.6331 486.3699 0.0000 0.0000 0.0000 -4708.9078 0.0000 -4708.9078 -4708.9078 0.0000 3757.0367 3937.3640 49881.6000 3757.0367 3937.3640 ENERGY: 485 455.0874 1961.1939 766.3353 12.0418 -8390.1633 478.2745 0.0000 0.0000 0.0000 -4717.2305 0.0000 -4717.2305 -4717.2305 0.0000 3614.8534 3739.3861 49881.6000 3614.8534 3739.3861 ENERGY: 486 608.8306 2024.8731 771.6671 13.2258 -8418.0332 483.5729 0.0000 0.0000 0.0000 -4515.8637 0.0000 -4515.8637 -4515.8637 0.0000 3049.3817 3604.6942 49881.6000 3049.3817 3604.6942 BRACKET: 0.00114985 201.367 -116058 72659.9 454177 ENERGY: 487 443.0746 1960.8993 765.9571 11.8422 -8384.9206 480.5598 0.0000 0.0000 0.0000 -4722.5877 0.0000 -4722.5877 -4722.5877 0.0000 3680.8226 3805.5076 49881.6000 3680.8226 3805.5076 BRACKET: 0.000383285 13.6799 -116058 -33.5795 72659.9 ENERGY: 488 444.0207 1960.7561 765.9856 11.8617 -8385.4431 480.2843 0.0000 0.0000 0.0000 -4722.5346 0.0000 -4722.5346 -4722.5346 0.0000 3674.8577 3798.3256 49881.6000 3674.8577 3798.3256 BRACKET: 0.000250491 13.6799 -116058 -33.5795 7231.11 ENERGY: 489 443.1666 1960.8832 765.9598 11.8441 -8384.9726 480.5318 0.0000 0.0000 0.0000 -4722.5869 0.0000 -4722.5869 -4722.5869 0.0000 3680.2356 3804.7868 49881.6000 3680.2356 3804.7868 BRACKET: 0.000237212 13.6799 -116058 -33.5795 692.837 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 443.0837 1960.8977 765.9574 11.8424 -8384.9258 480.5570 0.0000 0.0000 0.0000 -4722.5877 0.0000 -4722.5877 -4722.5877 0.0000 3680.7642 3805.4357 49881.6000 3680.7642 3805.4357 BRACKET: 0.000235884 13.6799 -116058 -33.5795 39.049 ENERGY: 491 443.0755 1960.8991 765.9571 11.8422 -8384.9211 480.5595 0.0000 0.0000 0.0000 -4722.5877 0.0000 -4722.5877 -4722.5877 0.0000 3680.8167 3805.5003 49881.6000 3680.8167 3805.5003 BRACKET: 1.47548e-07 3.89079e-05 -33.5795 -26.3149 39.049 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 28.9895 ENERGY: 492 432.8733 1920.8406 765.6682 11.8427 -8399.7541 468.8732 0.0000 0.0000 0.0000 -4799.6561 0.0000 -4799.6561 -4799.6561 0.0000 3429.4075 3381.2642 49881.6000 3429.4075 3381.2642 ENERGY: 493 462.1024 1903.6484 766.4453 11.8513 -8414.8833 463.6753 0.0000 0.0000 0.0000 -4807.1606 0.0000 -4807.1606 -4807.1606 0.0000 3084.3005 3033.5833 49881.6000 3084.3005 3033.5833 ENERGY: 494 638.4764 1938.5027 771.2437 11.8921 -8445.9645 473.3170 0.0000 0.0000 0.0000 -4612.5326 0.0000 -4612.5326 -4612.5326 0.0000 2118.8213 2576.9922 49881.6000 2118.8213 2576.9922 BRACKET: 0.00115806 194.628 -109512 70699.1 434746 ENERGY: 495 445.9558 1907.6555 766.0127 11.8470 -8408.9162 464.9365 0.0000 0.0000 0.0000 -4812.5087 0.0000 -4812.5087 -4812.5087 0.0000 3230.7177 3160.6884 49881.6000 3230.7177 3160.6884 BRACKET: 0.000386021 12.8526 -109512 -21.4999 70699.1 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.6264 ENERGY: 496 439.6248 1864.5302 764.2610 11.6487 -8422.9421 456.5347 0.0000 0.0000 0.0000 -4886.3427 0.0000 -4886.3427 -4886.3427 0.0000 2994.6572 2940.2021 49881.6000 2994.6572 2940.2021 ENERGY: 497 469.8786 1844.4046 763.4018 11.4666 -8437.2255 454.3297 0.0000 0.0000 0.0000 -4893.7442 0.0000 -4893.7442 -4893.7442 0.0000 2664.8291 2787.3451 49881.6000 2664.8291 2787.3451 ENERGY: 498 639.9565 1873.9588 764.3638 11.1513 -8466.5184 468.9530 0.0000 0.0000 0.0000 -4708.1350 0.0000 -4708.1350 -4708.1350 0.0000 1736.1930 2700.1609 49881.6000 1736.1930 2700.1609 BRACKET: 0.00116279 185.609 -104808 66687.6 413431 ENERGY: 499 453.7840 1849.4825 763.6297 11.5355 -8431.6426 454.4480 0.0000 0.0000 0.0000 -4898.7631 0.0000 -4898.7631 -4898.7631 0.0000 2796.8471 2831.3735 49881.6000 2796.8471 2831.3735 BRACKET: 0.000387596 12.4204 -104808 -34.2838 66687.6 Info: Benchmark time: 2 CPUs 0.281641 s/step 3.25973 days/ns 26031 kB memory TIMING: 500 CPU: 228.172, 0.281641/step Wall: 228.172, 0.281641/step, 0.0391168 hours remaining, 26031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 455.1455 1848.8173 763.6008 11.5285 -8432.1993 454.3937 0.0000 0.0000 0.0000 -4898.7135 0.0000 -4898.7135 -4898.7135 0.0000 2783.7755 2826.0011 49881.6000 2783.7755 2826.0011 BRACKET: 0.000252004 12.4204 -104808 -34.2838 6633.01 WRITING COORDINATES TO DCD FILE AT STEP 500 ENERGY: 501 453.9176 1849.4144 763.6267 11.5348 -8431.6984 454.4421 0.0000 0.0000 0.0000 -4898.7627 0.0000 -4898.7627 -4898.7627 0.0000 2795.5451 2830.8305 49881.6000 2795.5451 2830.8305 BRACKET: 0.000238445 12.4204 -104808 -34.2838 632.398 ENERGY: 502 453.7973 1849.4756 763.6294 11.5354 -8431.6483 454.4474 0.0000 0.0000 0.0000 -4898.7632 0.0000 -4898.7632 -4898.7632 0.0000 2796.7159 2831.3181 49881.6000 2796.7159 2831.3181 BRACKET: 1.50657e-06 0.000485475 -34.2838 32.38 632.398 ENERGY: 503 453.7960 1849.4763 763.6294 11.5354 -8431.6478 454.4474 0.0000 0.0000 0.0000 -4898.7632 0.0000 -4898.7632 -4898.7632 0.0000 2796.7289 2831.3235 49881.6000 2796.7289 2831.3235 BRACKET: 1.37098e-06 0.000485475 25.7132 32.38 632.398 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 26.65 ENERGY: 504 439.7487 1812.8426 759.9515 11.4530 -8443.3529 449.1371 0.0000 0.0000 0.0000 -4970.2200 0.0000 -4970.2200 -4970.2200 0.0000 2727.3132 2959.0876 49881.6000 2727.3132 2959.0876 ENERGY: 505 457.1205 1801.3505 757.6017 11.3804 -8455.2914 449.6540 0.0000 0.0000 0.0000 -4978.1844 0.0000 -4978.1844 -4978.1844 0.0000 2566.0415 3149.9791 49881.6000 2566.0415 3149.9791 ENERGY: 506 587.9299 1854.0695 756.9293 11.2658 -8479.8305 468.6974 0.0000 0.0000 0.0000 -4800.9385 0.0000 -4800.9385 -4800.9385 0.0000 1974.6458 3732.5035 49881.6000 1974.6458 3732.5035 BRACKET: 0.00116054 177.246 -102827 61906.9 398192 ENERGY: 507 446.9001 1802.7106 758.3270 11.4065 -8450.7846 448.7731 0.0000 0.0000 0.0000 -4982.6673 0.0000 -4982.6673 -4982.6673 0.0000 2645.7949 3079.3786 49881.6000 2645.7949 3079.3786 BRACKET: 0.000386847 12.4473 -102827 -87.0536 61906.9 ENERGY: 508 447.7215 1802.4150 758.2460 11.4038 -8451.2332 448.8239 0.0000 0.0000 0.0000 -4982.6230 0.0000 -4982.6230 -4982.6230 0.0000 2639.2878 3086.9207 49881.6000 2639.2878 3086.9207 BRACKET: 0.00025621 12.4473 -102827 -87.0536 6101.33 ENERGY: 509 446.9803 1802.6795 758.3188 11.4062 -8450.8295 448.7778 0.0000 0.0000 0.0000 -4982.6670 0.0000 -4982.6670 -4982.6670 0.0000 2645.1499 3080.1286 49881.6000 2645.1499 3080.1286 BRACKET: 0.000243147 12.4473 -102827 -87.0536 531.675 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 446.9114 1802.7062 758.3258 11.4064 -8450.7910 448.7738 0.0000 0.0000 0.0000 -4982.6673 0.0000 -4982.6673 -4982.6673 0.0000 2645.7039 3079.4844 49881.6000 2645.7039 3079.4844 BRACKET: 1.45152e-06 0.000340484 -87.0536 0.28359 531.675 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 25.8746 ENERGY: 511 425.8600 1772.4726 754.8564 11.4666 -8461.4491 445.7667 0.0000 0.0000 0.0000 -5051.0267 0.0000 -5051.0267 -5051.0267 0.0000 2725.0095 3369.3639 49881.6000 2725.0095 3369.3639 ENERGY: 512 436.1114 1766.5103 753.3577 11.5501 -8472.3515 448.3705 0.0000 0.0000 0.0000 -5056.4514 0.0000 -5056.4514 -5056.4514 0.0000 2712.4561 3722.9583 49881.6000 2712.4561 3722.9583 ENERGY: 513 553.1029 1827.1699 756.5002 11.7895 -8494.8528 471.2179 0.0000 0.0000 0.0000 -4875.0724 0.0000 -4875.0724 -4875.0724 0.0000 2359.0079 4574.2116 49881.6000 2359.0079 4574.2116 BRACKET: 0.00115539 181.379 -96044.7 68215.6 404939 ENERGY: 514 428.0330 1766.0390 753.7359 11.5126 -8467.8020 446.6023 0.0000 0.0000 0.0000 -5061.8792 0.0000 -5061.8792 -5061.8792 0.0000 2686.4273 3526.2409 49881.6000 2686.4273 3526.2409 BRACKET: 0.00038513 10.8525 -96044.7 -105.096 68215.6 ENERGY: 515 428.5959 1765.8989 753.6825 11.5162 -8468.2545 446.7350 0.0000 0.0000 0.0000 -5061.8262 0.0000 -5061.8262 -5061.8262 0.0000 2685.3280 3541.0015 49881.6000 2685.3280 3541.0015 BRACKET: 0.000241482 10.8525 -96044.7 -105.096 6709.87 ENERGY: 516 428.0868 1766.0231 753.7304 11.5130 -8467.8473 446.6151 0.0000 0.0000 0.0000 -5061.8788 0.0000 -5061.8788 -5061.8788 0.0000 2686.3246 3527.7121 49881.6000 2686.3246 3527.7121 BRACKET: 0.000227118 10.8525 -96044.7 -105.096 576.235 ENERGY: 517 428.0409 1766.0367 753.7350 11.5127 -8467.8087 446.6042 0.0000 0.0000 0.0000 -5061.8792 0.0000 -5061.8792 -5061.8792 0.0000 2686.4124 3526.4574 49881.6000 2686.4124 3526.4574 BRACKET: 1.59609e-06 0.000404606 -105.096 -4.80417 576.235 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.36 ENERGY: 518 412.5134 1732.5389 752.1788 11.5985 -8479.4588 443.7869 0.0000 0.0000 0.0000 -5126.8422 0.0000 -5126.8422 -5126.8422 0.0000 2779.7145 3667.0661 49881.6000 2779.7145 3667.0661 ENERGY: 519 427.8694 1721.2350 752.3888 11.7247 -8491.3424 446.2083 0.0000 0.0000 0.0000 -5131.9162 0.0000 -5131.9162 -5131.9162 0.0000 2788.4202 3874.0679 49881.6000 2788.4202 3874.0679 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 552.3467 1765.2027 758.2890 12.0979 -8515.7954 467.5883 0.0000 0.0000 0.0000 -4960.2709 0.0000 -4960.2709 -4960.2709 0.0000 2554.4850 4494.2158 49881.6000 2554.4850 4494.2158 BRACKET: 0.00116786 171.645 -90077.8 64205.1 378328 ENERGY: 521 417.7274 1723.2377 752.0839 11.6674 -8486.3745 444.5568 0.0000 0.0000 0.0000 -5137.1013 0.0000 -5137.1013 -5137.1013 0.0000 2795.0677 3779.9140 49881.6000 2795.0677 3779.9140 BRACKET: 0.000389288 10.2592 -90077.8 -62.6472 64205.1 ENERGY: 522 418.5005 1722.8649 752.1004 11.6728 -8486.8704 444.6803 0.0000 0.0000 0.0000 -5137.0514 0.0000 -5137.0514 -5137.0514 0.0000 2795.0415 3788.7891 49881.6000 2795.0415 3788.7891 BRACKET: 0.00024367 10.2592 -90077.8 -62.6472 6353.64 ENERGY: 523 417.8023 1723.1987 752.0855 11.6679 -8486.4243 444.5687 0.0000 0.0000 0.0000 -5137.1012 0.0000 -5137.1012 -5137.1012 0.0000 2795.0702 3780.7950 49881.6000 2795.0702 3780.7950 BRACKET: 0.000229108 10.2592 -90077.8 -62.6472 578.896 ENERGY: 524 417.7437 1723.2291 752.0843 11.6675 -8486.3854 444.5594 0.0000 0.0000 0.0000 -5137.1014 0.0000 -5137.1014 -5137.1014 0.0000 2795.0687 3780.1071 49881.6000 2795.0687 3780.1071 BRACKET: 1.61797e-06 0.000168846 -62.6472 77.787 578.896 ENERGY: 525 417.7403 1723.2309 752.0842 11.6675 -8486.3831 444.5588 0.0000 0.0000 0.0000 -5137.1014 0.0000 -5137.1014 -5137.1014 0.0000 2795.0685 3780.0668 49881.6000 2795.0685 3780.0668 BRACKET: 3.54187e-07 4.40893e-05 -62.6472 48.5832 77.787 ENERGY: 526 417.7388 1723.2317 752.0842 11.6674 -8486.3821 444.5586 0.0000 0.0000 0.0000 -5137.1014 0.0000 -5137.1014 -5137.1014 0.0000 2795.0684 3780.0488 49881.6000 2795.0684 3780.0488 BRACKET: 2.80532e-07 7.368e-05 -62.6472 35.4516 48.5832 ENERGY: 527 417.7377 1723.2323 752.0842 11.6674 -8486.3814 444.5584 0.0000 0.0000 0.0000 -5137.1014 0.0000 -5137.1014 -5137.1014 0.0000 2795.0683 3780.0353 49881.6000 2795.0683 3780.0353 BRACKET: 5.78622e-08 2.95907e-05 25.6414 35.4516 48.5832 ENERGY: 528 417.7387 1723.2318 752.0842 11.6674 -8486.3820 444.5586 0.0000 0.0000 0.0000 -5137.1014 0.0000 -5137.1014 -5137.1014 0.0000 2795.0684 3780.0474 49881.6000 2795.0684 3780.0474 BRACKET: 3.55953e-08 2.96805e-05 34.4706 35.4516 48.5832 ENERGY: 529 417.7388 1723.2317 752.0842 11.6674 -8486.3821 444.5586 0.0000 0.0000 0.0000 -5137.1014 0.0000 -5137.1014 -5137.1014 0.0000 2795.0684 3780.0486 49881.6000 2795.0684 3780.0486 BRACKET: 3.33686e-08 2.95907e-05 35.3527 35.4516 48.5832 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 417.7388 1723.2317 752.0842 11.6674 -8486.3821 444.5586 0.0000 0.0000 0.0000 -5137.1014 0.0000 -5137.1014 -5137.1014 0.0000 2795.0685 3780.0488 49881.6000 2795.0685 3780.0488 BRACKET: 2.47411e-10 1.88718e-05 35.3527 35.4421 35.4516 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.354 ENERGY: 531 409.7294 1684.9516 751.3002 11.6218 -8499.8204 440.0291 0.0000 0.0000 0.0000 -5202.1884 0.0000 -5202.1884 -5202.1884 0.0000 2813.5170 3698.3899 49881.6000 2813.5170 3698.3899 ENERGY: 532 429.4296 1668.4023 751.6773 11.6012 -8513.5021 440.8814 0.0000 0.0000 0.0000 -5211.5102 0.0000 -5211.5102 -5211.5102 0.0000 2749.2128 3686.0954 49881.6000 2749.2128 3686.0954 ENERGY: 533 552.3231 1700.5721 755.9387 11.6329 -8541.5601 459.9116 0.0000 0.0000 0.0000 -5061.1816 0.0000 -5061.1816 -5061.1816 0.0000 2379.0786 3882.9623 49881.6000 2379.0786 3882.9623 BRACKET: 0.00114504 150.329 -97532.3 48844.3 346557 ENERGY: 534 419.7878 1671.5026 751.4221 11.6053 -8508.9165 439.9858 0.0000 0.0000 0.0000 -5214.6130 0.0000 -5214.6130 -5214.6130 0.0000 2779.6882 3682.2560 49881.6000 2779.6882 3682.2560 BRACKET: 0.000381679 12.4246 -97532.3 -46.8212 48844.3 ENERGY: 535 420.6135 1671.0838 751.4417 11.6048 -8509.3735 440.0475 0.0000 0.0000 0.0000 -5214.5821 0.0000 -5214.5821 -5214.5821 0.0000 2777.0472 3682.2804 49881.6000 2777.0472 3682.2804 BRACKET: 0.000267177 12.4246 -97532.3 -46.8212 4836.48 ENERGY: 536 419.8689 1671.4596 751.4240 11.6053 -8508.9621 439.9917 0.0000 0.0000 0.0000 -5214.6127 0.0000 -5214.6127 -5214.6127 0.0000 2779.4280 3682.2547 49881.6000 2779.4280 3682.2547 BRACKET: 0.000255727 12.4246 -97532.3 -46.8212 441.459 ENERGY: 537 419.7959 1671.4983 751.4222 11.6053 -8508.9211 439.9864 0.0000 0.0000 0.0000 -5214.6130 0.0000 -5214.6130 -5214.6130 0.0000 2779.6617 3682.2553 49881.6000 2779.6617 3682.2553 BRACKET: 1.27224e-06 0.000364654 -46.8212 2.00696 441.459 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 25.2389 ENERGY: 538 412.2918 1635.1925 749.9205 11.3752 -8522.5681 433.8786 0.0000 0.0000 0.0000 -5279.9095 0.0000 -5279.9095 -5279.9095 0.0000 2755.6813 3562.8904 49881.6000 2755.6813 3562.8904 ENERGY: 539 431.0449 1621.3940 749.6863 11.1621 -8536.4479 433.6839 0.0000 0.0000 0.0000 -5289.4767 0.0000 -5289.4767 -5289.4767 0.0000 2642.4728 3515.7575 49881.6000 2642.4728 3515.7575 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 548.2407 1661.5067 752.9933 10.7891 -8564.8973 452.5016 0.0000 0.0000 0.0000 -5138.8658 0.0000 -5138.8658 -5138.8658 0.0000 2157.7187 3656.7333 49881.6000 2157.7187 3656.7333 BRACKET: 0.00110647 150.611 -101631 49992.8 360505 ENERGY: 541 421.9698 1623.4480 749.6237 11.2304 -8531.8522 433.0770 0.0000 0.0000 0.0000 -5292.5033 0.0000 -5292.5033 -5292.5033 0.0000 2689.4222 3523.0139 49881.6000 2689.4222 3523.0139 BRACKET: 0.000368823 12.5937 -101631 -86.6211 49992.8 ENERGY: 542 422.7490 1623.1326 749.6238 11.2235 -8532.3111 433.1077 0.0000 0.0000 0.0000 -5292.4746 0.0000 -5292.4746 -5292.4746 0.0000 2685.1445 3521.9105 49881.6000 2685.1445 3521.9105 BRACKET: 0.00025955 12.5937 -101631 -86.6211 4912.56 ENERGY: 543 422.0465 1623.4153 749.6236 11.2297 -8531.8982 433.0798 0.0000 0.0000 0.0000 -5292.5033 0.0000 -5292.5033 -5292.5033 0.0000 2688.9969 3522.8982 49881.6000 2688.9969 3522.8982 BRACKET: 1.21414e-05 0.0287287 -86.6211 413.218 4912.56 ENERGY: 544 422.0090 1623.4312 749.6236 11.2300 -8531.8758 433.0784 0.0000 0.0000 0.0000 -5292.5034 0.0000 -5292.5034 -5292.5034 0.0000 2689.2041 3522.9542 49881.6000 2689.2041 3522.9542 BRACKET: 1.21414e-06 0.000137923 -86.6211 169.295 413.218 ENERGY: 545 422.0006 1623.4348 749.6237 11.2301 -8531.8706 433.0781 0.0000 0.0000 0.0000 -5292.5033 0.0000 -5292.5033 -5292.5033 0.0000 2689.2520 3522.9677 49881.6000 2689.2520 3522.9677 BRACKET: 7.27012e-07 0.000125576 113.92 169.295 413.218 ENERGY: 546 422.0082 1623.4316 749.6236 11.2300 -8531.8753 433.0784 0.0000 0.0000 0.0000 -5292.5034 0.0000 -5292.5034 -5292.5034 0.0000 2689.2087 3522.9554 49881.6000 2689.2087 3522.9554 BRACKET: 1.34525e-07 0.000109894 113.92 163.756 169.295 ENERGY: 547 422.0074 1623.4319 749.6236 11.2300 -8531.8747 433.0784 0.0000 0.0000 0.0000 -5292.5033 0.0000 -5292.5033 -5292.5033 0.0000 2689.2141 3522.9575 49881.6000 2689.2141 3522.9575 BRACKET: 2.55598e-08 0.000128785 158.778 163.756 169.295 ENERGY: 548 422.0081 1623.4316 749.6236 11.2300 -8531.8752 433.0784 0.0000 0.0000 0.0000 -5292.5034 0.0000 -5292.5034 -5292.5034 0.0000 2689.2091 3522.9554 49881.6000 2689.2091 3522.9554 BRACKET: 1.46633e-08 1.503e-05 163.257 163.756 169.295 ENERGY: 549 422.0082 1623.4316 749.6236 11.2300 -8531.8753 433.0784 0.0000 0.0000 0.0000 -5292.5034 0.0000 -5292.5034 -5292.5034 0.0000 2689.2088 3522.9555 49881.6000 2689.2088 3522.9555 BRACKET: 1.21073e-09 2.2778e-05 163.257 163.706 163.756 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 422.0082 1623.4316 749.6236 11.2300 -8531.8753 433.0784 0.0000 0.0000 0.0000 -5292.5034 0.0000 -5292.5034 -5292.5034 0.0000 2689.2088 3522.9554 49881.6000 2689.2088 3522.9554 BRACKET: 2.30038e-10 7.74797e-06 163.661 163.706 163.756 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.5228 ENERGY: 551 409.4508 1594.0989 747.6854 11.0213 -8542.9947 425.7241 0.0000 0.0000 0.0000 -5355.0142 0.0000 -5355.0142 -5355.0142 0.0000 2735.0052 3554.7257 49881.6000 2735.0052 3554.7257 ENERGY: 552 423.5452 1586.9025 747.4784 10.8273 -8554.3166 424.0903 0.0000 0.0000 0.0000 -5361.4728 0.0000 -5361.4728 -5361.4728 0.0000 2688.4211 3656.9920 49881.6000 2688.4211 3656.9920 ENERGY: 553 534.7336 1638.8585 752.3184 10.4853 -8577.5541 438.9024 0.0000 0.0000 0.0000 -5202.2559 0.0000 -5202.2559 -5202.2559 0.0000 2339.8658 4101.4685 49881.6000 2339.8658 4101.4685 BRACKET: 0.00110517 159.217 -93924.6 59277.4 375620 ENERGY: 554 414.9124 1587.0572 747.3519 10.9004 -8549.9250 424.0315 0.0000 0.0000 0.0000 -5365.6716 0.0000 -5365.6716 -5365.6716 0.0000 2736.8424 3628.5864 49881.6000 2736.8424 3628.5864 BRACKET: 0.000368389 10.6574 -93924.6 -132.297 59277.4 ENERGY: 555 415.5941 1586.8934 747.3529 10.8929 -8550.3623 423.9981 0.0000 0.0000 0.0000 -5365.6308 0.0000 -5365.6308 -5365.6308 0.0000 2734.5442 3632.8724 49881.6000 2734.5442 3632.8724 BRACKET: 0.000240453 10.6574 -93924.6 -132.297 5790.63 ENERGY: 556 414.9788 1587.0393 747.3519 10.8996 -8549.9685 424.0278 0.0000 0.0000 0.0000 -5365.6711 0.0000 -5365.6711 -5365.6711 0.0000 2736.6201 3629.0116 49881.6000 2736.6201 3629.0116 BRACKET: 0.000227659 10.6574 -93924.6 -132.297 459.845 ENERGY: 557 414.9221 1587.0545 747.3519 10.9002 -8549.9312 424.0310 0.0000 0.0000 0.0000 -5365.6714 0.0000 -5365.6714 -5365.6714 0.0000 2736.8118 3628.6506 49881.6000 2736.8118 3628.6506 BRACKET: 0.000226446 10.6574 -93924.6 -132.297 -45.4206 ENERGY: 558 414.9134 1587.0569 747.3519 10.9003 -8549.9256 424.0315 0.0000 0.0000 0.0000 -5365.6716 0.0000 -5365.6716 -5365.6716 0.0000 2736.8391 3628.5927 49881.6000 2736.8391 3628.5927 BRACKET: 2.08528e-07 0.000232125 -132.297 -123.611 -45.4206 ENERGY: 559 414.9143 1587.0567 747.3519 10.9003 -8549.9262 424.0314 0.0000 0.0000 0.0000 -5365.6716 0.0000 -5365.6716 -5365.6716 0.0000 2736.8362 3628.5983 49881.6000 2736.8362 3628.5983 BRACKET: 1.87676e-07 0.000238508 -123.611 -115.794 -45.4206 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 414.9151 1587.0564 747.3519 10.9003 -8549.9267 424.0314 0.0000 0.0000 0.0000 -5365.6716 0.0000 -5365.6716 -5365.6716 0.0000 2736.8335 3628.6033 49881.6000 2736.8335 3628.6033 BRACKET: 1.68908e-07 0.000244728 -115.794 -108.759 -45.4206 ENERGY: 561 414.9158 1587.0562 747.3519 10.9003 -8549.9272 424.0314 0.0000 0.0000 0.0000 -5365.6716 0.0000 -5365.6716 -5365.6716 0.0000 2736.8311 3628.6078 49881.6000 2736.8311 3628.6078 BRACKET: 3.20925e-08 6.79585e-06 -115.794 -108.759 -102.426 ENERGY: 562 414.9151 1587.0564 747.3519 10.9003 -8549.9268 424.0314 0.0000 0.0000 0.0000 -5365.6716 0.0000 -5365.6716 -5365.6716 0.0000 2736.8333 3628.6037 49881.6000 2736.8333 3628.6037 BRACKET: 1.52017e-08 6.98204e-06 -108.759 -108.125 -102.426 ENERGY: 563 414.9152 1587.0564 747.3519 10.9003 -8549.9268 424.0314 0.0000 0.0000 0.0000 -5365.6716 0.0000 -5365.6716 -5365.6716 0.0000 2736.8331 3628.6041 49881.6000 2736.8331 3628.6041 BRACKET: 2.88833e-09 1.18849e-05 -108.759 -108.125 -107.555 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 23.0101 ENERGY: 564 399.6296 1563.5680 745.4522 10.9702 -8558.4474 414.6308 0.0000 0.0000 0.0000 -5424.1966 0.0000 -5424.1966 -5424.1966 0.0000 2899.6593 3772.6345 49881.6000 2899.6593 3772.6345 ENERGY: 565 412.6218 1560.9917 745.1348 11.0428 -8567.1578 410.0911 0.0000 0.0000 0.0000 -5427.2756 0.0000 -5427.2756 -5427.2756 0.0000 2970.2072 3980.1559 49881.6000 2970.2072 3980.1559 ENERGY: 566 527.1507 1618.5538 749.2793 11.1964 -8585.1299 416.0805 0.0000 0.0000 0.0000 -5262.8691 0.0000 -5262.8691 -5262.8691 0.0000 2836.9391 4591.3399 49881.6000 2836.9391 4591.3399 BRACKET: 0.00112134 164.407 -82756.4 66740 375738 ENERGY: 567 403.2981 1559.5562 745.0798 11.0101 -8563.2582 411.5066 0.0000 0.0000 0.0000 -5432.8072 0.0000 -5432.8072 -5432.8072 0.0000 2950.0382 3879.7489 49881.6000 2950.0382 3879.7489 BRACKET: 0.00037378 8.61068 -82756.4 -118.146 66740 ENERGY: 568 403.9733 1559.5134 745.0711 11.0134 -8563.6457 411.3212 0.0000 0.0000 0.0000 -5432.7533 0.0000 -5432.7533 -5432.7533 0.0000 2952.8817 3889.2238 49881.6000 2952.8817 3889.2238 BRACKET: 0.000224059 8.61068 -82756.4 -118.146 6542.87 ENERGY: 569 403.3631 1559.5501 745.0788 11.0105 -8563.2967 411.4876 0.0000 0.0000 0.0000 -5432.8066 0.0000 -5432.8066 -5432.8066 0.0000 2950.3321 3880.6920 49881.6000 2950.3321 3880.6920 BRACKET: 0.000209087 8.61068 -82756.4 -118.146 547.721 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 403.3062 1559.5554 745.0797 11.0102 -8563.2630 411.5042 0.0000 0.0000 0.0000 -5432.8072 0.0000 -5432.8072 -5432.8072 0.0000 2950.0745 3879.8656 49881.6000 2950.0745 3879.8656 BRACKET: 1.66357e-06 0.000600428 -118.146 -35.5479 547.721 ENERGY: 571 403.3118 1559.5549 745.0796 11.0102 -8563.2664 411.5026 0.0000 0.0000 0.0000 -5432.8073 0.0000 -5432.8073 -5432.8073 0.0000 2950.1001 3879.9480 49881.6000 2950.1001 3879.9480 BRACKET: 1.4572e-06 0.000631726 -35.5479 22.7778 547.721 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 21.461 ENERGY: 572 391.8160 1538.9804 742.6999 11.3840 -8571.9734 399.2014 0.0000 0.0000 0.0000 -5487.8916 0.0000 -5487.8916 -5487.8916 0.0000 3179.4263 3956.4830 49881.6000 3179.4263 3956.4830 ENERGY: 573 408.0078 1538.3991 741.4954 11.7723 -8580.8704 391.2014 0.0000 0.0000 0.0000 -5489.9944 0.0000 -5489.9944 -5489.9944 0.0000 3320.8364 4091.0295 49881.6000 3320.8364 4091.0295 ENERGY: 574 525.1965 1597.3996 742.7014 12.5901 -8599.2468 388.9780 0.0000 0.0000 0.0000 -5332.3813 0.0000 -5332.3813 -5332.3813 0.0000 3346.3960 4544.4593 49881.6000 3346.3960 4544.4593 BRACKET: 0.00113832 157.613 -75575.8 64769.2 352544 ENERGY: 575 397.0913 1536.1802 741.9025 11.5917 -8576.7494 394.3414 0.0000 0.0000 0.0000 -5495.6423 0.0000 -5495.6423 -5495.6423 0.0000 3266.5262 4021.7093 49881.6000 3266.5262 4021.7093 BRACKET: 0.000379441 7.75063 -75575.8 -85.3944 64769.2 ENERGY: 576 397.9164 1536.2109 741.8504 11.6096 -8577.1598 393.9852 0.0000 0.0000 0.0000 -5495.5873 0.0000 -5495.5873 -5495.5873 0.0000 3272.7725 4028.0587 49881.6000 3272.7725 4028.0587 BRACKET: 0.000222151 7.75063 -75575.8 -85.3944 6382.35 ENERGY: 577 397.1711 1536.1813 741.8972 11.5935 -8576.7905 394.3054 0.0000 0.0000 0.0000 -5495.6420 0.0000 -5495.6420 -5495.6420 0.0000 3267.1578 4022.3373 49881.6000 3267.1578 4022.3373 BRACKET: 0.000206422 7.75063 -75575.8 -85.3944 561.21 ENERGY: 578 397.1052 1536.1804 741.9016 11.5920 -8576.7566 394.3351 0.0000 0.0000 0.0000 -5495.6423 0.0000 -5495.6423 -5495.6423 0.0000 3266.6372 4021.8195 49881.6000 3266.6372 4021.8195 BRACKET: 1.74767e-06 0.000311714 -85.3944 27.7267 561.21 ENERGY: 579 397.1038 1536.1803 741.9017 11.5920 -8576.7559 394.3357 0.0000 0.0000 0.0000 -5495.6423 0.0000 -5495.6423 -5495.6423 0.0000 3266.6261 4021.8084 49881.6000 3266.6261 4021.8084 BRACKET: 3.05758e-07 4.05178e-05 -85.3944 16.4151 27.7267 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 21.1785 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 388.8068 1517.7879 739.2576 12.0322 -8588.3016 380.3246 0.0000 0.0000 0.0000 -5550.0925 0.0000 -5550.0925 -5550.0925 0.0000 3488.4478 3956.4341 49881.6000 3488.4478 3956.4341 ENERGY: 581 404.7892 1519.2418 737.8124 12.5031 -8600.0565 371.0980 0.0000 0.0000 0.0000 -5554.6120 0.0000 -5554.6120 -5554.6120 0.0000 3628.7777 3953.9136 49881.6000 3628.7777 3953.9136 ENERGY: 582 510.1856 1581.8229 738.6288 13.5373 -8624.1846 368.1667 0.0000 0.0000 0.0000 -5411.8433 0.0000 -5411.8433 -5411.8433 0.0000 3672.8732 4150.1168 49881.6000 3672.8732 4150.1168 BRACKET: 0.00112399 142.769 -78814.4 54889.8 327770 ENERGY: 583 395.3004 1516.2434 738.2577 12.3063 -8595.2111 374.2863 0.0000 0.0000 0.0000 -5558.8170 0.0000 -5558.8170 -5558.8170 0.0000 3581.0105 3947.1828 49881.6000 3581.0105 3947.1828 BRACKET: 0.000374665 8.7245 -78814.4 -56.6541 54889.8 ENERGY: 584 396.0654 1516.3930 738.2040 12.3258 -8595.6949 373.9299 0.0000 0.0000 0.0000 -5558.7768 0.0000 -5558.7768 -5558.7768 0.0000 3586.3919 3947.3636 49881.6000 3586.3919 3947.3636 BRACKET: 0.000236442 8.7245 -78814.4 -56.6541 5427.98 ENERGY: 585 395.3750 1516.2568 738.2523 12.3083 -8595.2593 374.2503 0.0000 0.0000 0.0000 -5558.8167 0.0000 -5558.8167 -5558.8167 0.0000 3581.5563 3947.1975 49881.6000 3581.5563 3947.1975 BRACKET: 0.00022262 8.7245 -78814.4 -56.6541 491.729 ENERGY: 586 395.3078 1516.2447 738.2572 12.3065 -8595.2159 374.2827 0.0000 0.0000 0.0000 -5558.8170 0.0000 -5558.8170 -5558.8170 0.0000 3581.0657 3947.1848 49881.6000 3581.0657 3947.1848 BRACKET: 0.000221238 8.7245 -78814.4 -56.6541 -1.81349 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 21.3385 ENERGY: 587 385.2882 1501.3485 736.2319 12.4796 -8609.2047 361.9241 0.0000 0.0000 0.0000 -5611.9326 0.0000 -5611.9326 -5611.9326 0.0000 3731.1637 3822.6135 49881.6000 3731.1637 3822.6135 ENERGY: 588 399.2895 1506.2207 735.4827 12.6859 -8623.4170 355.1212 0.0000 0.0000 0.0000 -5614.6171 0.0000 -5614.6171 -5614.6171 0.0000 3802.7068 3767.3012 49881.6000 3802.7068 3767.3012 ENERGY: 589 499.2693 1575.5276 737.9267 13.1989 -8652.4899 359.4042 0.0000 0.0000 0.0000 -5467.1631 0.0000 -5467.1631 -5467.1631 0.0000 3721.5135 3879.9343 49881.6000 3721.5135 3879.9343 BRACKET: 0.0011012 147.454 -76057.2 61577.1 341708 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 390.0739 1501.5958 735.6577 12.5896 -8617.0394 357.4604 0.0000 0.0000 0.0000 -5619.6621 0.0000 -5619.6621 -5619.6621 0.0000 3788.4041 3791.3770 49881.6000 3788.4041 3791.3770 BRACKET: 0.000367066 7.7295 -76057.2 -31.647 61577.1 ENERGY: 591 390.7805 1501.8802 735.6285 12.5989 -8617.6751 357.1750 0.0000 0.0000 0.0000 -5619.6120 0.0000 -5619.6120 -5619.6120 0.0000 3791.2758 3789.0770 49881.6000 3791.2758 3789.0770 BRACKET: 0.000219422 7.7295 -76057.2 -31.647 6120.47 ENERGY: 592 390.1424 1501.6225 735.6546 12.5905 -8617.1029 357.4313 0.0000 0.0000 0.0000 -5619.6615 0.0000 -5619.6615 -5619.6615 0.0000 3788.6993 3791.1416 49881.6000 3788.6993 3791.1416 BRACKET: 0.000204658 7.7295 -76057.2 -31.647 583.486 ENERGY: 593 390.0808 1501.5985 735.6574 12.5896 -8617.0458 357.4575 0.0000 0.0000 0.0000 -5619.6620 0.0000 -5619.6620 -5619.6620 0.0000 3788.4336 3791.3532 49881.6000 3788.4336 3791.3532 BRACKET: 0.000203181 7.7295 -76057.2 -31.647 29.8661 ENERGY: 594 390.0749 1501.5962 735.6576 12.5896 -8617.0404 357.4600 0.0000 0.0000 0.0000 -5619.6621 0.0000 -5619.6621 -5619.6621 0.0000 3788.4083 3791.3736 49881.6000 3788.4083 3791.3736 BRACKET: 1.64049e-07 2.95493e-05 -31.647 -22.8434 29.8661 ENERGY: 595 390.0755 1501.5964 735.6576 12.5896 -8617.0409 357.4597 0.0000 0.0000 0.0000 -5619.6621 0.0000 -5619.6621 -5619.6621 0.0000 3788.4109 3791.3715 49881.6000 3788.4109 3791.3715 BRACKET: 1.4057e-07 3.00229e-05 -22.8434 -17.5721 29.8661 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.7056 ENERGY: 596 378.8386 1487.1107 734.0754 12.3623 -8630.1130 348.8652 0.0000 0.0000 0.0000 -5668.8608 0.0000 -5668.8608 -5668.8608 0.0000 3831.8362 3724.8541 49881.6000 3831.8362 3724.8541 ENERGY: 597 393.0155 1490.5756 733.5711 12.1732 -8643.3885 345.5680 0.0000 0.0000 0.0000 -5668.4852 0.0000 -5668.4852 -5668.4852 0.0000 3800.8733 3723.9701 49881.6000 3800.8733 3723.9701 BRACKET: 0.000751193 49.1987 -197056 -64990.7 67089.8 ENERGY: 598 382.6606 1486.5703 733.6910 12.2644 -8636.6226 346.5646 0.0000 0.0000 0.0000 -5674.8716 0.0000 -5674.8716 -5674.8716 0.0000 3825.7760 3716.0636 49881.6000 3825.7760 3716.0636 BRACKET: 0.000375596 6.38648 -64990.7 -8.18663 67089.8 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 18.2229 ENERGY: 599 375.3340 1474.5685 732.5826 12.0395 -8641.8756 343.2808 0.0000 0.0000 0.0000 -5704.0703 0.0000 -5704.0703 -5704.0703 0.0000 3822.5856 3740.4055 49881.6000 3822.5856 3740.4055 Info: Benchmark time: 2 CPUs 0.302344 s/step 3.49935 days/ns 26031 kB memory TIMING: 600 CPU: 258.406, 0.302344/step Wall: 258.406, 0.302344/step, 0.0335938 hours remaining, 26031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 373.9896 1466.5892 731.7316 11.8211 -8647.1723 341.1258 0.0000 0.0000 0.0000 -5721.9149 0.0000 -5721.9149 -5721.9149 0.0000 3801.8550 3779.4532 49881.6000 3801.8550 3779.4532 WRITING COORDINATES TO DCD FILE AT STEP 600 ENERGY: 601 389.1735 1462.7178 730.8074 11.4041 -8657.8939 340.3247 0.0000 0.0000 0.0000 -5723.4664 0.0000 -5723.4664 -5723.4664 0.0000 3709.6205 3903.9137 49881.6000 3709.6205 3903.9137 ENERGY: 602 491.1391 1503.4664 732.0881 10.6491 -8679.8758 354.1007 0.0000 0.0000 0.0000 -5588.4324 0.0000 -5588.4324 -5588.4324 0.0000 3385.6084 4406.9611 49881.6000 3385.6084 4406.9611 BRACKET: 0.00114812 135.034 -63561.7 55590.7 298761 ENERGY: 603 379.1359 1462.5151 731.1087 11.5952 -8652.8776 340.1035 0.0000 0.0000 0.0000 -5728.4192 0.0000 -5728.4192 -5728.4192 0.0000 3806.0211 3883.1704 49881.6000 3806.0211 3883.1704 BRACKET: 0.000382705 6.50429 -63561.7 -46.4467 55590.7 ENERGY: 604 379.9071 1462.3776 731.0684 11.5758 -8653.3774 340.0783 0.0000 0.0000 0.0000 -5728.3701 0.0000 -5728.3701 -5728.3701 0.0000 3801.7277 3889.3197 49881.6000 3801.7277 3889.3197 BRACKET: 0.000222193 6.50429 -63561.7 -46.4467 5507 ENERGY: 605 379.2107 1462.4997 731.1046 11.5932 -8652.9277 340.1005 0.0000 0.0000 0.0000 -5728.4189 0.0000 -5728.4189 -5728.4189 0.0000 3805.5964 3883.7772 49881.6000 3805.5964 3883.7772 BRACKET: 0.000206142 6.50429 -63561.7 -46.4467 508.823 ENERGY: 606 379.1443 1462.5133 731.1082 11.5949 -8652.8834 340.1032 0.0000 0.0000 0.0000 -5728.4194 0.0000 -5728.4194 -5728.4194 0.0000 3805.9719 3883.2374 49881.6000 3805.9719 3883.2374 BRACKET: 1.78347e-06 0.000448342 -46.4467 16.1911 508.823 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 18.721 ENERGY: 607 372.8342 1435.7729 728.9850 11.1652 -8663.0655 337.4637 0.0000 0.0000 0.0000 -5776.8446 0.0000 -5776.8446 -5776.8446 0.0000 3784.1489 4079.8390 49881.6000 3784.1489 4079.8390 ENERGY: 608 386.6854 1425.4560 728.1003 10.7577 -8673.4400 339.2525 0.0000 0.0000 0.0000 -5783.1882 0.0000 -5783.1882 -5783.1882 0.0000 3694.0720 4336.7201 49881.6000 3694.0720 4336.7201 ENERGY: 609 476.3926 1454.2669 730.0546 10.0105 -8694.7314 357.3116 0.0000 0.0000 0.0000 -5666.6951 0.0000 -5666.6951 -5666.6951 0.0000 3318.6291 5046.0983 49881.6000 3318.6291 5046.0983 BRACKET: 0.00111108 116.493 -74167.1 40222.2 276359 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 379.5168 1427.2011 728.2692 10.8981 -8669.7819 338.1061 0.0000 0.0000 0.0000 -5785.7906 0.0000 -5785.7906 -5785.7906 0.0000 3731.1218 4237.4053 49881.6000 3731.1218 4237.4053 BRACKET: 0.00037036 8.94602 -74167.1 -94.9032 40222.2 ENERGY: 611 380.1209 1426.9355 728.2454 10.8839 -8670.1467 338.1952 0.0000 0.0000 0.0000 -5785.7658 0.0000 -5785.7658 -5785.7658 0.0000 3727.5673 4246.7708 49881.6000 3727.5673 4246.7708 BRACKET: 0.000253473 8.94602 -74167.1 -94.9032 3925.93 ENERGY: 612 379.5761 1427.1736 728.2668 10.8966 -8669.8183 338.1148 0.0000 0.0000 0.0000 -5785.7905 0.0000 -5785.7905 -5785.7905 0.0000 3730.7700 4238.3384 49881.6000 3730.7700 4238.3384 BRACKET: 0.000241785 8.94602 -74167.1 -94.9032 307.069 ENERGY: 613 379.5311 1427.1944 728.2686 10.8977 -8669.7907 338.1082 0.0000 0.0000 0.0000 -5785.7906 0.0000 -5785.7906 -5785.7906 0.0000 3731.0368 4237.6302 49881.6000 3731.0368 4237.6302 BRACKET: 1.29874e-06 0.000141801 -94.9032 2.09595 307.069 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.5001 ENERGY: 614 372.0333 1398.6909 726.7274 10.7000 -8682.4421 338.2856 0.0000 0.0000 0.0000 -5836.0049 0.0000 -5836.0049 -5836.0049 0.0000 3724.3530 4473.5851 49881.6000 3724.3530 4473.5851 ENERGY: 615 384.0427 1388.3663 726.4542 10.5742 -8695.2990 342.8169 0.0000 0.0000 0.0000 -5843.0447 0.0000 -5843.0447 -5843.0447 0.0000 3643.8603 4772.2673 49881.6000 3643.8603 4772.2673 ENERGY: 616 469.7284 1422.3500 729.7423 10.5371 -8721.6210 365.7309 0.0000 0.0000 0.0000 -5723.5324 0.0000 -5723.5324 -5723.5324 0.0000 3267.3666 5567.4457 49881.6000 3267.3666 5567.4457 BRACKET: 0.00104722 119.512 -82380 42510.3 302503 ENERGY: 617 377.7444 1389.8287 726.4041 10.6088 -8690.9157 340.7822 0.0000 0.0000 0.0000 -5845.5475 0.0000 -5845.5475 -5845.5475 0.0000 3679.3617 4663.8364 49881.6000 3679.3617 4663.8364 BRACKET: 0.000349072 9.54254 -82380 -150.095 42510.3 ENERGY: 618 378.2705 1389.5883 726.4025 10.6050 -8691.3532 340.9625 0.0000 0.0000 0.0000 -5845.5244 0.0000 -5845.5244 -5845.5244 0.0000 3676.1877 4674.3461 49881.6000 3676.1877 4674.3461 BRACKET: 0.000242532 9.54254 -82380 -150.095 4100.68 ENERGY: 619 377.7960 1389.8038 726.4038 10.6085 -8690.9594 340.8000 0.0000 0.0000 0.0000 -5845.5473 0.0000 -5845.5473 -5845.5473 0.0000 3679.0489 4664.8849 49881.6000 3679.0489 4664.8849 BRACKET: 0.000231879 9.54254 -82380 -150.095 274.839 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 377.7585 1389.8219 726.4040 10.6087 -8690.9277 340.7871 0.0000 0.0000 0.0000 -5845.5475 0.0000 -5845.5475 -5845.5475 0.0000 3679.2757 4664.1234 49881.6000 3679.2757 4664.1234 BRACKET: 1.18377e-06 0.000166952 -150.095 -33.5903 274.839 ENERGY: 621 377.7623 1389.8201 726.4040 10.6087 -8690.9309 340.7884 0.0000 0.0000 0.0000 -5845.5475 0.0000 -5845.5475 -5845.5475 0.0000 3679.2530 4664.1994 49881.6000 3679.2530 4664.1994 BRACKET: 4.10492e-07 2.06163e-05 -150.095 -33.5903 -2.74744 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.5076 ENERGY: 622 369.7999 1364.3022 725.3677 10.7955 -8705.7208 341.5825 0.0000 0.0000 0.0000 -5893.8729 0.0000 -5893.8729 -5893.8729 0.0000 3671.3972 4779.6125 49881.6000 3671.3972 4779.6125 ENERGY: 623 384.1654 1357.0334 725.3571 11.0860 -8720.7179 346.2116 0.0000 0.0000 0.0000 -5896.8644 0.0000 -5896.8644 -5896.8644 0.0000 3584.3725 4950.3768 49881.6000 3584.3725 4950.3768 ENERGY: 624 483.1054 1397.4543 728.4318 11.9696 -8751.3445 367.6005 0.0000 0.0000 0.0000 -5762.7829 0.0000 -5762.7829 -5762.7829 0.0000 3219.6937 5507.4131 49881.6000 3219.6937 5507.4131 BRACKET: 0.00103494 134.082 -74760.9 57867 333488 ENERGY: 625 375.1335 1357.9480 725.2352 10.9471 -8714.1714 343.7194 0.0000 0.0000 0.0000 -5901.1882 0.0000 -5901.1882 -5901.1882 0.0000 3641.6258 4878.9742 49881.6000 3641.6258 4878.9742 BRACKET: 0.000344979 7.31524 -74760.9 -143.552 57867 ENERGY: 626 375.8425 1357.7009 725.2386 10.9601 -8714.8239 343.9352 0.0000 0.0000 0.0000 -5901.1466 0.0000 -5901.1466 -5901.1466 0.0000 3637.5437 4886.6097 49881.6000 3637.5437 4886.6097 BRACKET: 0.00020997 7.31524 -74760.9 -143.552 5632.6 ENERGY: 627 375.2024 1357.9217 725.2355 10.9484 -8714.2370 343.7407 0.0000 0.0000 0.0000 -5901.1883 0.0000 -5901.1883 -5901.1883 0.0000 3641.2205 4879.7291 49881.6000 3641.2205 4879.7291 BRACKET: 1.5001e-05 0.0417337 -143.552 433.835 5632.6 ENERGY: 628 375.1735 1357.9327 725.2353 10.9478 -8714.2095 343.7318 0.0000 0.0000 0.0000 -5901.1883 0.0000 -5901.1883 -5901.1883 0.0000 3641.3907 4879.4126 49881.6000 3641.3907 4879.4126 BRACKET: 1.5001e-06 0.00016132 -143.552 191.723 433.835 ENERGY: 629 375.1633 1357.9366 725.2353 10.9476 -8714.1995 343.7286 0.0000 0.0000 0.0000 -5901.1881 0.0000 -5901.1881 -5901.1881 0.0000 3641.4528 4879.3033 49881.6000 3641.4528 4879.3033 BRACKET: 8.50534e-07 0.000269907 106.46 191.723 433.835 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 375.1725 1357.9331 725.2353 10.9478 -8714.2085 343.7315 0.0000 0.0000 0.0000 -5901.1884 0.0000 -5901.1884 -5901.1884 0.0000 3641.3967 4879.4014 49881.6000 3641.3967 4879.4014 BRACKET: 2.21557e-07 0.000293264 106.46 183.195 191.723 ENERGY: 631 375.1715 1357.9334 725.2353 10.9478 -8714.2076 343.7312 0.0000 0.0000 0.0000 -5901.1883 0.0000 -5901.1883 -5901.1883 0.0000 3641.4020 4879.3913 49881.6000 3641.4020 4879.3913 BRACKET: 4.20958e-08 2.57263e-05 175.52 183.195 191.723 ENERGY: 632 375.1724 1357.9331 725.2353 10.9478 -8714.2084 343.7314 0.0000 0.0000 0.0000 -5901.1883 0.0000 -5901.1883 -5901.1883 0.0000 3641.3972 4879.4004 49881.6000 3641.3972 4879.4004 BRACKET: 2.41497e-08 2.48661e-05 182.428 183.195 191.723 ENERGY: 633 375.1724 1357.9331 725.2353 10.9478 -8714.2085 343.7315 0.0000 0.0000 0.0000 -5901.1883 0.0000 -5901.1883 -5901.1883 0.0000 3641.3967 4879.4013 49881.6000 3641.3967 4879.4013 BRACKET: 2.23551e-08 2.33567e-05 183.119 183.195 191.723 ENERGY: 634 375.1725 1357.9331 725.2353 10.9478 -8714.2085 343.7315 0.0000 0.0000 0.0000 -5901.1883 0.0000 -5901.1883 -5901.1883 0.0000 3641.3967 4879.4014 49881.6000 3641.3967 4879.4014 BRACKET: 2.21756e-08 2.33567e-05 183.188 183.195 191.723 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.4126 ENERGY: 635 369.2475 1334.2738 724.1751 11.2895 -8728.4420 342.2524 0.0000 0.0000 0.0000 -5947.2038 0.0000 -5947.2038 -5947.2038 0.0000 3645.1185 4814.0982 49881.6000 3645.1185 4814.0982 ENERGY: 636 385.5885 1327.8184 724.0440 11.6862 -8742.8756 344.3169 0.0000 0.0000 0.0000 -5949.4216 0.0000 -5949.4216 -5949.4216 0.0000 3603.0026 4830.2812 49881.6000 3603.0026 4830.2812 ENERGY: 637 486.7989 1366.6807 726.5797 12.6399 -8772.3156 359.9017 0.0000 0.0000 0.0000 -5819.7147 0.0000 -5819.7147 -5819.7147 0.0000 3220.1864 4948.6493 49881.6000 3220.1864 4948.6493 BRACKET: 0.00104771 129.707 -69272.1 56874.8 316587 ENERGY: 638 375.4658 1328.5901 723.9876 11.5010 -8736.3569 342.9393 0.0000 0.0000 0.0000 -5953.8731 0.0000 -5953.8731 -5953.8731 0.0000 3644.0996 4829.3747 49881.6000 3644.0996 4829.3747 BRACKET: 0.000349235 6.6693 -69272.1 -77.8545 56874.8 ENERGY: 639 376.2734 1328.3560 723.9848 11.5190 -8737.0060 343.0437 0.0000 0.0000 0.0000 -5953.8291 0.0000 -5953.8291 -5953.8291 0.0000 3640.4018 4828.7153 49881.6000 3640.4018 4828.7153 BRACKET: 0.000207865 6.6693 -69272.1 -77.8545 5600.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 375.5446 1328.5651 723.9873 11.5028 -8736.4221 342.9494 0.0000 0.0000 0.0000 -5953.8730 0.0000 -5953.8730 -5953.8730 0.0000 3643.7329 4829.3002 49881.6000 3643.7329 4829.3002 BRACKET: 0.000193728 6.6693 -69272.1 -77.8545 489.797 ENERGY: 641 375.4909 1328.5821 723.9875 11.5016 -8736.3779 342.9425 0.0000 0.0000 0.0000 -5953.8733 0.0000 -5953.8733 -5953.8733 0.0000 3643.9811 4829.3492 49881.6000 3643.9811 4829.3492 BRACKET: 1.57078e-06 0.000315346 -77.8545 103.327 489.797 ENERGY: 642 375.4884 1328.5829 723.9875 11.5015 -8736.3758 342.9422 0.0000 0.0000 0.0000 -5953.8733 0.0000 -5953.8733 -5953.8733 0.0000 3643.9928 4829.3515 49881.6000 3643.9928 4829.3515 BRACKET: 1.11958e-06 0.000315346 85.2102 103.327 489.797 ENERGY: 643 375.4907 1328.5822 723.9875 11.5016 -8736.3777 342.9425 0.0000 0.0000 0.0000 -5953.8733 0.0000 -5953.8733 -5953.8733 0.0000 3643.9823 4829.3494 49881.6000 3643.9823 4829.3494 BRACKET: 1.07446e-06 0.000315346 101.516 103.327 489.797 ENERGY: 644 375.4909 1328.5821 723.9875 11.5016 -8736.3779 342.9425 0.0000 0.0000 0.0000 -5953.8733 0.0000 -5953.8733 -5953.8733 0.0000 3643.9813 4829.3493 49881.6000 3643.9813 4829.3493 BRACKET: 5.01339e-09 2.47598e-05 101.516 103.146 103.327 ENERGY: 645 375.4909 1328.5821 723.9875 11.5016 -8736.3779 342.9425 0.0000 0.0000 0.0000 -5953.8733 0.0000 -5953.8733 -5953.8733 0.0000 3643.9813 4829.3492 49881.6000 3643.9813 4829.3492 BRACKET: 9.52544e-10 1.13147e-05 102.983 103.146 103.327 ENERGY: 646 375.4909 1328.5821 723.9875 11.5016 -8736.3779 342.9425 0.0000 0.0000 0.0000 -5953.8733 0.0000 -5953.8733 -5953.8733 0.0000 3643.9813 4829.3493 49881.6000 3643.9813 4829.3493 BRACKET: 4.51205e-10 1.40915e-05 102.983 103.13 103.146 ENERGY: 647 375.4909 1328.5821 723.9875 11.5016 -8736.3779 342.9425 0.0000 0.0000 0.0000 -5953.8733 0.0000 -5953.8733 -5953.8733 0.0000 3643.9813 4829.3493 49881.6000 3643.9813 4829.3493 BRACKET: 8.57289e-11 5.50573e-06 103.115 103.13 103.146 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.0226 ENERGY: 648 368.8199 1307.6743 722.8823 11.6071 -8748.4052 339.1546 0.0000 0.0000 0.0000 -5998.2670 0.0000 -5998.2670 -5998.2670 0.0000 3719.7263 4706.2102 49881.6000 3719.7263 4706.2102 ENERGY: 649 382.9078 1304.7293 722.8120 11.7266 -8760.6201 339.2019 0.0000 0.0000 0.0000 -5999.2424 0.0000 -5999.2424 -5999.2424 0.0000 3717.5973 4630.9772 49881.6000 3717.5973 4630.9772 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 473.9264 1352.8079 725.7853 12.0066 -8785.6263 352.0150 0.0000 0.0000 0.0000 -5869.0851 0.0000 -5869.0851 -5869.0851 0.0000 3483.2753 4631.0716 49881.6000 3483.2753 4631.0716 BRACKET: 0.00104169 130.157 -65424.5 59984.8 316641 ENERGY: 651 373.5903 1303.8933 722.7162 11.6678 -8754.7593 338.6858 0.0000 0.0000 0.0000 -6004.2058 0.0000 -6004.2058 -6004.2058 0.0000 3696.9840 4629.5555 49881.6000 3696.9840 4629.5555 BRACKET: 0.000347228 5.93883 -65424.5 -50.8381 59984.8 ENERGY: 652 374.3089 1303.7923 722.7152 11.6736 -8755.3439 338.6963 0.0000 0.0000 0.0000 -6004.1577 0.0000 -6004.1577 -6004.1577 0.0000 3696.7193 4626.0759 49881.6000 3696.7193 4626.0759 BRACKET: 0.000197966 5.93883 -65424.5 -50.8381 5939.68 ENERGY: 653 373.6600 1303.8813 722.7160 11.6684 -8754.8177 338.6865 0.0000 0.0000 0.0000 -6004.2054 0.0000 -6004.2054 -6004.2054 0.0000 3696.9652 4629.2023 49881.6000 3696.9652 4629.2023 BRACKET: 0.00018304 5.93883 -65424.5 -50.8381 548.096 ENERGY: 654 373.5972 1303.8921 722.7162 11.6679 -8754.7651 338.6859 0.0000 0.0000 0.0000 -6004.2058 0.0000 -6004.2058 -6004.2058 0.0000 3696.9821 4629.5201 49881.6000 3696.9821 4629.5201 BRACKET: 1.65847e-06 0.000418102 -50.8381 9.05413 548.096 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 17.6723 ENERGY: 655 363.7389 1288.6559 721.7009 11.4422 -8764.7597 333.9617 0.0000 0.0000 0.0000 -6045.2601 0.0000 -6045.2601 -6045.2601 0.0000 3898.3353 4595.7454 49881.6000 3898.3353 4595.7454 ENERGY: 656 374.5093 1291.1106 721.8131 11.2517 -8774.9419 333.2795 0.0000 0.0000 0.0000 -6042.9777 0.0000 -6042.9777 -6042.9777 0.0000 4039.3665 4620.4804 49881.6000 4039.3665 4620.4804 BRACKET: 0.000709368 41.0543 -176723 -54748.3 67777.8 ENERGY: 657 366.0109 1287.5666 721.6116 11.3526 -8769.2945 333.1404 0.0000 0.0000 0.0000 -6049.6123 0.0000 -6049.6123 -6049.6123 0.0000 3972.3018 4602.9615 49881.6000 3972.3018 4602.9615 BRACKET: 0.000354684 6.63461 -54748.3 -54.7491 67777.8 ENERGY: 658 366.5776 1287.6778 721.6163 11.3421 -8769.8565 333.0962 0.0000 0.0000 0.0000 -6049.5465 0.0000 -6049.5465 -6049.5465 0.0000 3979.9410 4604.0082 49881.6000 3979.9410 4604.0082 BRACKET: 0.000178289 4.35216 -54748.3 -54.7491 6712.14 ENERGY: 659 366.0648 1287.5753 721.6120 11.3516 -8769.3506 333.1354 0.0000 0.0000 0.0000 -6049.6116 0.0000 -6049.6116 -6049.6116 0.0000 3973.0758 4603.0599 49881.6000 3973.0758 4603.0599 BRACKET: 0.000160649 4.35216 -54748.3 -54.7491 621.782 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 366.0163 1287.5674 721.6117 11.3525 -8769.3001 333.1399 0.0000 0.0000 0.0000 -6049.6123 0.0000 -6049.6123 -6049.6123 0.0000 3972.3789 4602.9709 49881.6000 3972.3789 4602.9709 BRACKET: 1.95994e-06 0.000720372 -54.7491 12.8992 621.782 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 15.9231 ENERGY: 661 358.4899 1279.7542 720.9806 11.2026 -8774.4586 330.3916 0.0000 0.0000 0.0000 -6073.6397 0.0000 -6073.6397 -6073.6397 0.0000 4132.8270 4642.8757 49881.6000 4132.8270 4642.8757 ENERGY: 662 356.1732 1275.8760 720.6114 11.0658 -8779.6694 328.6251 0.0000 0.0000 0.0000 -6087.3179 0.0000 -6087.3179 -6087.3179 0.0000 4277.1676 4694.1354 49881.6000 4277.1676 4694.1354 ENERGY: 663 367.1216 1279.9440 720.6594 10.8317 -8790.2374 328.1676 0.0000 0.0000 0.0000 -6083.5129 0.0000 -6083.5129 -6083.5129 0.0000 4517.2098 4830.5508 49881.6000 4517.2098 4830.5508 BRACKET: 0.000550239 13.6783 -102808 -46322.4 67261.1 ENERGY: 664 358.1369 1275.6317 720.5043 10.9638 -8783.9618 327.9315 0.0000 0.0000 0.0000 -6090.7935 0.0000 -6090.7935 -6090.7935 0.0000 4396.1870 4757.5054 49881.6000 4396.1870 4757.5054 BRACKET: 0.000366826 7.28061 -46322.4 -51.1417 67261.1 ENERGY: 665 358.7084 1275.8145 720.5033 10.9498 -8784.5867 327.8883 0.0000 0.0000 0.0000 -6090.7225 0.0000 -6090.7225 -6090.7225 0.0000 4410.7864 4765.5706 49881.6000 4410.7864 4765.5706 BRACKET: 0.000171553 3.4756 -46322.4 -51.1417 6661.11 ENERGY: 666 358.1908 1275.6475 720.5040 10.9624 -8784.0244 327.9265 0.0000 0.0000 0.0000 -6090.7931 0.0000 -6090.7931 -6090.7931 0.0000 4397.6553 4758.3030 49881.6000 4397.6553 4758.3030 BRACKET: 0.000152026 3.4756 -46322.4 -51.1417 619.899 ENERGY: 667 358.1426 1275.6334 720.5042 10.9636 -8783.9684 327.9310 0.0000 0.0000 0.0000 -6090.7935 0.0000 -6090.7935 -6090.7935 0.0000 4396.3439 4757.5907 49881.6000 4396.3439 4757.5907 BRACKET: 0.000150088 3.4756 -46322.4 -51.1417 20.3767 ENERGY: 668 358.1391 1275.6324 720.5042 10.9637 -8783.9644 327.9313 0.0000 0.0000 0.0000 -6090.7936 0.0000 -6090.7936 -6090.7936 0.0000 4396.2478 4757.5384 49881.6000 4396.2478 4757.5384 BRACKET: 2.3124e-07 3.29151e-05 -51.1417 -23.4397 20.3767 ENERGY: 669 358.1395 1275.6325 720.5042 10.9637 -8783.9647 327.9313 0.0000 0.0000 0.0000 -6090.7935 0.0000 -6090.7935 -6090.7935 0.0000 4396.2575 4757.5437 49881.6000 4396.2575 4757.5437 BRACKET: 1.03735e-07 3.13759e-05 -51.1417 -23.4397 -19.0591 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 358.1392 1275.6324 720.5042 10.9637 -8783.9644 327.9313 0.0000 0.0000 0.0000 -6090.7936 0.0000 -6090.7936 -6090.7936 0.0000 4396.2487 4757.5389 49881.6000 4396.2487 4757.5389 BRACKET: 9.09849e-08 2.94754e-05 -51.1417 -23.4397 -23.0022 ENERGY: 671 358.1391 1275.6324 720.5042 10.9637 -8783.9644 327.9313 0.0000 0.0000 0.0000 -6090.7936 0.0000 -6090.7936 -6090.7936 0.0000 4396.2479 4757.5385 49881.6000 4396.2479 4757.5385 BRACKET: 8.97099e-08 2.94754e-05 -51.1417 -23.4397 -23.3967 ENERGY: 672 358.1391 1275.6324 720.5042 10.9637 -8783.9644 327.9313 0.0000 0.0000 0.0000 -6090.7936 0.0000 -6090.7936 -6090.7936 0.0000 4396.2478 4757.5384 49881.6000 4396.2478 4757.5384 BRACKET: 8.95824e-08 2.94754e-05 -51.1417 -23.4397 -23.4361 ENERGY: 673 358.1391 1275.6324 720.5042 10.9637 -8783.9644 327.9313 0.0000 0.0000 0.0000 -6090.7936 0.0000 -6090.7936 -6090.7936 0.0000 4396.2478 4757.5384 49881.6000 4396.2478 4757.5384 BRACKET: 8.95696e-08 2.94754e-05 -51.1417 -23.4397 -23.4398 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.6903 ENERGY: 674 352.8770 1267.8357 719.7064 10.9033 -8790.4557 325.7329 0.0000 0.0000 0.0000 -6113.4004 0.0000 -6113.4004 -6113.4004 0.0000 4552.3262 4811.4927 49881.6000 4552.3262 4811.4927 ENERGY: 675 352.6760 1263.6188 719.1177 10.8506 -8796.9992 324.5201 0.0000 0.0000 0.0000 -6126.2161 0.0000 -6126.2161 -6126.2161 0.0000 4678.5065 4861.6215 49881.6000 4678.5065 4861.6215 ENERGY: 676 367.4379 1265.9475 718.5741 10.7684 -8810.2395 325.1740 0.0000 0.0000 0.0000 -6122.3376 0.0000 -6122.3376 -6122.3376 0.0000 4918.6703 5028.0752 49881.6000 4918.6703 5028.0752 BRACKET: 0.000561493 12.8157 -94641.8 -42267 63175.5 ENERGY: 677 356.1740 1262.8281 718.7974 10.8138 -8802.2891 324.2788 0.0000 0.0000 0.0000 -6129.3970 0.0000 -6129.3970 -6129.3970 0.0000 4781.7845 4922.7219 49881.6000 4781.7845 4922.7219 BRACKET: 0.000374328 7.05936 -42267 -62.6818 63175.5 ENERGY: 678 356.9744 1262.9084 718.7614 10.8088 -8803.0802 324.2999 0.0000 0.0000 0.0000 -6129.3273 0.0000 -6129.3273 -6129.3273 0.0000 4796.3951 4932.4907 49881.6000 4796.3951 4932.4907 BRACKET: 0.000172718 3.18092 -42267 -62.6818 6240.79 ENERGY: 679 356.2508 1262.8338 718.7937 10.8133 -8802.3683 324.2802 0.0000 0.0000 0.0000 -6129.3965 0.0000 -6129.3965 -6129.3965 0.0000 4783.2536 4923.6899 49881.6000 4783.2536 4923.6899 BRACKET: 0.000152557 3.18092 -42267 -62.6818 567.471 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 356.1823 1262.8287 718.7970 10.8138 -8802.2977 324.2789 0.0000 0.0000 0.0000 -6129.3970 0.0000 -6129.3970 -6129.3970 0.0000 4781.9440 4922.8268 49881.6000 4781.9440 4922.8268 BRACKET: 2.24012e-06 0.000515267 -62.6818 5.70424 567.471 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.3892 ENERGY: 681 353.0395 1254.0240 717.6453 10.8460 -8810.0985 322.9973 0.0000 0.0000 0.0000 -6151.5464 0.0000 -6151.5464 -6151.5464 0.0000 4893.2445 4948.0671 49881.6000 4893.2445 4948.0671 ENERGY: 682 354.4226 1248.6481 716.6804 10.8824 -8817.9547 322.7099 0.0000 0.0000 0.0000 -6164.6113 0.0000 -6164.6113 -6164.6113 0.0000 4990.8273 4985.4112 49881.6000 4990.8273 4985.4112 ENERGY: 683 370.6968 1248.2141 715.3215 10.9676 -8833.8364 325.2114 0.0000 0.0000 0.0000 -6163.4249 0.0000 -6163.4249 -6163.4249 0.0000 5140.2658 5091.9550 49881.6000 5140.2658 5091.9550 BRACKET: 0.000556458 13.065 -94932.2 -45936.9 52460.7 ENERGY: 684 359.7918 1246.7305 715.9496 10.9202 -8825.3517 323.3597 0.0000 0.0000 0.0000 -6168.6000 0.0000 -6168.6000 -6168.6000 0.0000 5065.4351 5027.0761 49881.6000 5065.4351 5027.0761 BRACKET: 0.000370972 5.17508 -45936.9 -32.2716 52460.7 ENERGY: 685 360.6529 1246.7029 715.8770 10.9247 -8826.1977 323.4911 0.0000 0.0000 0.0000 -6168.5492 0.0000 -6168.5492 -6168.5492 0.0000 5073.5930 5032.9159 49881.6000 5073.5930 5032.9159 BRACKET: 0.000193168 3.98863 -45936.9 -32.2716 5206.35 ENERGY: 686 359.8756 1246.7260 715.9423 10.9207 -8825.4362 323.3723 0.0000 0.0000 0.0000 -6168.5994 0.0000 -6168.5994 -6168.5994 0.0000 5066.2586 5027.6546 49881.6000 5066.2586 5027.6546 BRACKET: 0.000175388 3.98863 -45936.9 -32.2716 491.49 ENERGY: 687 359.8001 1246.7300 715.9489 10.9202 -8825.3602 323.3610 0.0000 0.0000 0.0000 -6168.6000 0.0000 -6168.6000 -6168.6000 0.0000 5065.5174 5027.1338 49881.6000 5065.5174 5027.1338 BRACKET: 1.97559e-06 0.000535991 -32.2716 20.1038 491.49 ENERGY: 688 359.7991 1246.7301 715.9490 10.9202 -8825.3592 323.3608 0.0000 0.0000 0.0000 -6168.6000 0.0000 -6168.6000 -6168.6000 0.0000 5065.5075 5027.1269 49881.6000 5065.5075 5027.1269 BRACKET: 1.80186e-06 0.000535991 13.7881 20.1038 491.49 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.937 ENERGY: 689 356.3701 1237.4177 714.5456 10.9869 -8833.4242 323.2681 0.0000 0.0000 0.0000 -6190.8358 0.0000 -6190.8358 -6190.8358 0.0000 5120.4915 5023.4833 49881.6000 5120.4915 5023.4833 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 357.2506 1231.6904 713.3525 11.0586 -8841.5476 324.1555 0.0000 0.0000 0.0000 -6204.0399 0.0000 -6204.0399 -6204.0399 0.0000 5161.1148 5032.1881 49881.6000 5161.1148 5032.1881 ENERGY: 691 371.8472 1231.0357 711.6078 11.2174 -8857.9667 328.9210 0.0000 0.0000 0.0000 -6203.3375 0.0000 -6203.3375 -6203.3375 0.0000 5197.6874 5085.0911 49881.6000 5197.6874 5085.0911 BRACKET: 0.000537367 13.2041 -98925.6 -48510.5 52497.1 ENERGY: 692 362.1348 1229.5750 712.4064 11.1324 -8849.4125 325.9431 0.0000 0.0000 0.0000 -6208.2208 0.0000 -6208.2208 -6208.2208 0.0000 5184.2169 5049.7899 49881.6000 5184.2169 5049.7899 BRACKET: 0.000358245 4.88322 -48510.5 -19.476 52497.1 ENERGY: 693 362.8990 1229.5457 712.3161 11.1406 -8850.2647 326.1917 0.0000 0.0000 0.0000 -6208.1716 0.0000 -6208.1716 -6208.1716 0.0000 5186.2693 5052.7261 49881.6000 5186.2693 5052.7261 BRACKET: 0.000190772 4.18082 -48510.5 -19.476 5226.08 ENERGY: 694 362.2091 1229.5703 712.3973 11.1332 -8849.4975 325.9675 0.0000 0.0000 0.0000 -6208.2201 0.0000 -6208.2201 -6208.2201 0.0000 5184.4303 5050.0787 49881.6000 5184.4303 5050.0787 BRACKET: 0.000174025 4.18082 -48510.5 -19.476 505.044 ENERGY: 695 362.1422 1229.5745 712.4055 11.1324 -8849.4207 325.9456 0.0000 0.0000 0.0000 -6208.2205 0.0000 -6208.2205 -6208.2205 0.0000 5184.2404 5049.8208 49881.6000 5184.2404 5049.8208 BRACKET: 0.00017235 4.18082 -48510.5 -19.476 32.9871 ENERGY: 696 362.1355 1229.5749 712.4064 11.1324 -8849.4133 325.9434 0.0000 0.0000 0.0000 -6208.2207 0.0000 -6208.2207 -6208.2207 0.0000 5184.2190 5049.7927 49881.6000 5184.2190 5049.7927 BRACKET: 0.000172183 4.18082 -48510.5 -19.476 -14.2322 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.5682 ENERGY: 697 356.8480 1220.8690 711.0493 11.1697 -8856.3090 326.5579 0.0000 0.0000 0.0000 -6229.8151 0.0000 -6229.8151 -6229.8151 0.0000 5185.2216 5039.3042 49881.6000 5185.2216 5039.3042 ENERGY: 698 355.8532 1215.7598 709.9141 11.2116 -8863.2607 328.0099 0.0000 0.0000 0.0000 -6242.5122 0.0000 -6242.5122 -6242.5122 0.0000 5170.2357 5038.6553 49881.6000 5170.2357 5038.6553 ENERGY: 699 366.6889 1216.3777 708.3187 11.3093 -8877.3270 333.4330 0.0000 0.0000 0.0000 -6241.1995 0.0000 -6241.1995 -6241.1995 0.0000 5095.4356 5069.9349 49881.6000 5095.4356 5069.9349 BRACKET: 0.000536442 12.6971 -95896.2 -46133.7 53537.1 TIMING: 700 CPU: 286.375, 0.279688/step Wall: 286.375, 0.279688/step, 0.0233073 hours remaining, 26028 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 358.7481 1214.2460 709.0626 11.2545 -8869.7497 330.1031 0.0000 0.0000 0.0000 -6246.3353 0.0000 -6246.3353 -6246.3353 0.0000 5143.1936 5047.9154 49881.6000 5143.1936 5047.9154 BRACKET: 0.000357628 5.1358 -46133.7 -12.9738 53537.1 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.2851 WRITING COORDINATES TO DCD FILE AT STEP 700 ENERGY: 701 352.2659 1206.1735 707.8643 11.2313 -8875.5538 330.5189 0.0000 0.0000 0.0000 -6267.5000 0.0000 -6267.5000 -6267.5000 0.0000 5107.4125 5055.8016 49881.6000 5107.4125 5055.8016 ENERGY: 702 349.8889 1201.5471 706.8715 11.2117 -8881.4024 331.6737 0.0000 0.0000 0.0000 -6280.2095 0.0000 -6280.2095 -6280.2095 0.0000 5061.5744 5078.5069 49881.6000 5061.5744 5078.5069 ENERGY: 703 357.4947 1202.6553 705.5063 11.1837 -8893.2475 336.2154 0.0000 0.0000 0.0000 -6280.1920 0.0000 -6280.1920 -6280.1920 0.0000 4901.5280 5130.2273 49881.6000 4901.5280 5130.2273 BRACKET: 0.000533104 12.7095 -95333.5 -47728.7 47942.5 ENERGY: 704 351.6225 1200.3719 706.0860 11.1959 -8887.2953 333.5683 0.0000 0.0000 0.0000 -6284.4507 0.0000 -6284.4507 -6284.4507 0.0000 4989.2673 5099.5213 49881.6000 4989.2673 5099.5213 BRACKET: 0.000355403 4.25875 -47728.7 -37.1353 47942.5 ENERGY: 705 352.0231 1200.4442 706.0187 11.1945 -8887.8883 333.7992 0.0000 0.0000 0.0000 -6284.4085 0.0000 -6284.4085 -6284.4085 0.0000 4981.1846 5102.1593 49881.6000 4981.1846 5102.1593 BRACKET: 0.000195306 4.2412 -47728.7 -37.1353 4751.47 ENERGY: 706 351.6607 1200.3775 706.0792 11.1958 -8887.3548 333.5911 0.0000 0.0000 0.0000 -6284.4505 0.0000 -6284.4505 -6284.4505 0.0000 4988.4644 5099.7791 49881.6000 4988.4644 5099.7791 BRACKET: 0.000179297 4.2412 -47728.7 -37.1353 441.636 ENERGY: 707 351.6266 1200.3725 706.0853 11.1959 -8887.3018 333.5708 0.0000 0.0000 0.0000 -6284.4508 0.0000 -6284.4508 -6284.4508 0.0000 4989.1804 5099.5490 49881.6000 4989.1804 5099.5490 BRACKET: 1.77885e-06 0.000294791 -37.1353 14.6973 441.636 ENERGY: 708 351.6262 1200.3724 706.0854 11.1959 -8887.3011 333.5705 0.0000 0.0000 0.0000 -6284.4507 0.0000 -6284.4507 -6284.4507 0.0000 4989.1890 5099.5462 49881.6000 4989.1890 5099.5462 BRACKET: 1.60552e-06 0.000294791 9.51274 14.6973 441.636 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 14.1478 ENERGY: 709 345.7887 1192.8973 704.9215 11.1266 -8893.2033 333.4525 0.0000 0.0000 0.0000 -6305.0166 0.0000 -6305.0166 -6305.0166 0.0000 4931.9514 5127.3168 49881.6000 4931.9514 5127.3168 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 344.0477 1189.0350 703.9414 11.0635 -8899.1484 334.1118 0.0000 0.0000 0.0000 -6316.9491 0.0000 -6316.9491 -6316.9491 0.0000 4851.6652 5156.6760 49881.6000 4851.6652 5156.6760 ENERGY: 711 352.9679 1192.1563 702.5314 10.9563 -8911.1860 337.8044 0.0000 0.0000 0.0000 -6314.7696 0.0000 -6314.7696 -6314.7696 0.0000 4660.1608 5258.5553 49881.6000 4660.1608 5258.5553 BRACKET: 0.000527383 11.9324 -92480.9 -43287.5 55893.8 ENERGY: 712 345.9043 1188.6202 703.2345 11.0135 -8904.3905 335.3336 0.0000 0.0000 0.0000 -6320.2843 0.0000 -6320.2843 -6320.2843 0.0000 4775.4604 5196.6149 49881.6000 4775.4604 5196.6149 BRACKET: 0.000351588 5.51473 -43287.5 -53.8128 55893.8 ENERGY: 713 346.3733 1188.7677 703.1538 11.0074 -8905.0676 335.5349 0.0000 0.0000 0.0000 -6320.2305 0.0000 -6320.2305 -6320.2305 0.0000 4764.7905 5202.2596 49881.6000 4764.7905 5202.2596 BRACKET: 0.000173555 3.33525 -43287.5 -53.8128 5523.43 ENERGY: 714 345.9489 1188.6329 703.2263 11.0128 -8904.4580 335.3533 0.0000 0.0000 0.0000 -6320.2838 0.0000 -6320.2838 -6320.2838 0.0000 4774.4031 5197.1751 49881.6000 4774.4031 5197.1751 BRACKET: 0.000155751 3.33525 -43287.5 -53.8128 503.754 ENERGY: 715 345.9088 1188.6214 703.2337 11.0134 -8904.3972 335.3356 0.0000 0.0000 0.0000 -6320.2843 0.0000 -6320.2843 -6320.2843 0.0000 4775.3552 5196.6713 49881.6000 4775.3552 5196.6713 BRACKET: 0.000153971 3.33525 -43287.5 -53.8128 1.94565 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.8326 ENERGY: 716 342.0087 1182.2020 701.9764 10.9429 -8911.1155 334.6425 0.0000 0.0000 0.0000 -6339.3431 0.0000 -6339.3431 -6339.3431 0.0000 4734.2759 5231.2953 49881.6000 4734.2759 5231.2953 ENERGY: 717 342.0675 1179.3850 700.9093 10.8859 -8917.8775 334.7464 0.0000 0.0000 0.0000 -6349.8834 0.0000 -6349.8834 -6349.8834 0.0000 4678.9374 5274.6306 49881.6000 4678.9374 5274.6306 ENERGY: 718 354.1950 1184.5623 699.3435 10.8130 -8931.5325 337.3624 0.0000 0.0000 0.0000 -6345.2564 0.0000 -6345.2564 -6345.2564 0.0000 4537.6003 5399.6499 49881.6000 4537.6003 5399.6499 BRACKET: 0.000544835 10.5403 -81514.3 -34520 60181.7 ENERGY: 719 344.6307 1179.6046 700.2497 10.8528 -8922.8427 335.3281 0.0000 0.0000 0.0000 -6352.1768 0.0000 -6352.1768 -6352.1768 0.0000 4641.9097 5324.2077 49881.6000 4641.9097 5324.2077 BRACKET: 0.000363223 6.92039 -34520 -54.3403 60181.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 345.2944 1179.8390 700.1454 10.8478 -8923.7094 335.4729 0.0000 0.0000 0.0000 -6352.1099 0.0000 -6352.1099 -6352.1099 0.0000 4632.5070 5331.1096 49881.6000 4632.5070 5331.1096 BRACKET: 0.000155714 2.29337 -34520 -54.3403 5949.41 ENERGY: 721 344.6942 1179.6255 700.2391 10.8523 -8922.9292 335.3420 0.0000 0.0000 0.0000 -6352.1762 0.0000 -6352.1762 -6352.1762 0.0000 4640.9811 5324.8929 49881.6000 4640.9811 5324.8929 BRACKET: 0.000134963 2.29337 -34520 -54.3403 545.85 ENERGY: 722 344.6370 1179.6067 700.2487 10.8528 -8922.8514 335.3295 0.0000 0.0000 0.0000 -6352.1768 0.0000 -6352.1768 -6352.1768 0.0000 4641.8168 5324.2759 49881.6000 4641.8168 5324.2759 BRACKET: 2.30566e-06 0.000594253 -54.3403 5.67869 545.85 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 11.9656 ENERGY: 723 342.3039 1173.7281 698.9867 10.8137 -8930.3066 334.1219 0.0000 0.0000 0.0000 -6370.3523 0.0000 -6370.3523 -6370.3523 0.0000 4627.8308 5334.1285 49881.6000 4627.8308 5334.1285 ENERGY: 724 343.6409 1171.0321 697.9311 10.7957 -8937.8043 333.6793 0.0000 0.0000 0.0000 -6380.7252 0.0000 -6380.7252 -6380.7252 0.0000 4600.8942 5352.8458 49881.6000 4600.8942 5352.8458 ENERGY: 725 357.3855 1175.1967 696.4375 10.8232 -8952.9341 335.0850 0.0000 0.0000 0.0000 -6378.0063 0.0000 -6378.0063 -6378.0063 0.0000 4499.9107 5408.5529 49881.6000 4499.9107 5408.5529 BRACKET: 0.000553374 10.373 -77398.4 -35079.1 49895.6 ENERGY: 726 347.5250 1171.2074 697.2142 10.7967 -8944.0359 333.8896 0.0000 0.0000 0.0000 -6383.4029 0.0000 -6383.4029 -6383.4029 0.0000 4561.1792 5367.3051 49881.6000 4561.1792 5367.3051 BRACKET: 0.000368916 5.39656 -35079.1 -33.8487 49895.6 ENERGY: 727 348.2813 1171.4088 697.1238 10.7980 -8944.9237 333.9617 0.0000 0.0000 0.0000 -6383.3500 0.0000 -6383.3500 -6383.3500 0.0000 4555.8556 5370.8819 49881.6000 4555.8556 5370.8819 BRACKET: 0.000174081 2.67762 -35079.1 -33.8487 4949.98 ENERGY: 728 347.5984 1171.2256 697.2051 10.7968 -8944.1247 333.8963 0.0000 0.0000 0.0000 -6383.4025 0.0000 -6383.4025 -6383.4025 0.0000 4560.6545 5367.6568 49881.6000 4560.6545 5367.6568 BRACKET: 0.000154597 2.67762 -35079.1 -33.8487 464.439 ENERGY: 729 347.5324 1171.2092 697.2133 10.7967 -8944.0448 333.8903 0.0000 0.0000 0.0000 -6383.4028 0.0000 -6383.4028 -6383.4028 0.0000 4561.1269 5367.3404 49881.6000 4561.1269 5367.3404 BRACKET: 0.000152649 2.67762 -35079.1 -33.8487 15.9804 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 347.5263 1171.2077 697.2141 10.7967 -8944.0374 333.8897 0.0000 0.0000 0.0000 -6383.4028 0.0000 -6383.4028 -6383.4028 0.0000 4561.1706 5367.3110 49881.6000 4561.1706 5367.3110 BRACKET: 0.000152468 2.67762 -35079.1 -33.8487 -25.5828 ENERGY: 731 347.5252 1171.2075 697.2142 10.7967 -8944.0361 333.8896 0.0000 0.0000 0.0000 -6383.4029 0.0000 -6383.4029 -6383.4029 0.0000 4561.1784 5367.3058 49881.6000 4561.1784 5367.3058 BRACKET: 3.59114e-08 2.46748e-05 -33.8487 -33.0215 -25.5828 ENERGY: 732 347.5253 1171.2075 697.2142 10.7967 -8944.0362 333.8896 0.0000 0.0000 0.0000 -6383.4029 0.0000 -6383.4029 -6383.4029 0.0000 4561.1776 5367.3064 49881.6000 4561.1776 5367.3064 BRACKET: 3.23203e-08 3.39549e-05 -33.0215 -32.2779 -25.5828 ENERGY: 733 347.5254 1171.2075 697.2142 10.7967 -8944.0363 333.8896 0.0000 0.0000 0.0000 -6383.4029 0.0000 -6383.4029 -6383.4029 0.0000 4561.1769 5367.3068 49881.6000 4561.1769 5367.3068 BRACKET: 6.14085e-09 1.64952e-05 -33.0215 -32.2779 -31.6081 ENERGY: 734 347.5253 1171.2075 697.2142 10.7967 -8944.0362 333.8896 0.0000 0.0000 0.0000 -6383.4029 0.0000 -6383.4029 -6383.4029 0.0000 4561.1775 5367.3063 49881.6000 4561.1775 5367.3063 BRACKET: 3.52291e-09 2.42655e-05 -33.0215 -32.2779 -32.2109 ENERGY: 735 347.5253 1171.2075 697.2142 10.7967 -8944.0362 333.8896 0.0000 0.0000 0.0000 -6383.4029 0.0000 -6383.4029 -6383.4029 0.0000 4561.1776 5367.3064 49881.6000 4561.1776 5367.3064 BRACKET: 3.26111e-09 9.7662e-06 -33.0215 -32.2779 -32.2712 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.4286 ENERGY: 736 345.4750 1165.1028 696.0334 10.7589 -8951.6093 332.4412 0.0000 0.0000 0.0000 -6401.7981 0.0000 -6401.7981 -6401.7981 0.0000 4572.9815 5348.0806 49881.6000 4572.9815 5348.0806 ENERGY: 737 346.9044 1162.0133 695.0398 10.7417 -8959.2319 331.7540 0.0000 0.0000 0.0000 -6412.7786 0.0000 -6412.7786 -6412.7786 0.0000 4572.1500 5338.7763 49881.6000 4572.1500 5338.7763 ENERGY: 738 360.1911 1164.8940 693.6175 10.7688 -8974.6233 332.6635 0.0000 0.0000 0.0000 -6412.4884 0.0000 -6412.4884 -6412.4884 0.0000 4549.0592 5366.3443 49881.6000 4549.0592 5366.3443 BRACKET: 0.000533624 10.9805 -82580.3 -40896.4 42574.1 ENERGY: 739 351.6801 1161.9150 694.2483 10.7447 -8966.7546 331.8189 0.0000 0.0000 0.0000 -6416.3476 0.0000 -6416.3476 -6416.3476 0.0000 4575.6974 5355.8939 49881.6000 4575.6974 5355.8939 BRACKET: 0.00035575 3.85927 -40896.4 -8.50758 42574.1 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.8658 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 348.5249 1155.9943 693.0718 10.5992 -8973.4966 330.5533 0.0000 0.0000 0.0000 -6434.7532 0.0000 -6434.7532 -6434.7532 0.0000 4617.0556 5328.1328 49881.6000 4617.0556 5328.1328 ENERGY: 741 348.9257 1153.1875 692.0709 10.4655 -8980.2850 330.0520 0.0000 0.0000 0.0000 -6445.5835 0.0000 -6445.5835 -6445.5835 0.0000 4645.2613 5310.5653 49881.6000 4645.2613 5310.5653 ENERGY: 742 360.3910 1156.9275 690.5988 10.2334 -8993.9996 331.3536 0.0000 0.0000 0.0000 -6444.4954 0.0000 -6444.4954 -6444.4954 0.0000 4662.6028 5306.3706 49881.6000 4662.6028 5306.3706 BRACKET: 0.000517532 10.8303 -84744.3 -40830.5 47175.1 ENERGY: 743 352.4782 1153.3716 691.2996 10.3519 -8986.6288 330.2726 0.0000 0.0000 0.0000 -6448.8549 0.0000 -6448.8549 -6448.8549 0.0000 4659.8342 5303.5303 49881.6000 4659.8342 5303.5303 BRACKET: 0.000345021 4.35948 -40830.5 -26.9409 47175.1 ENERGY: 744 353.0855 1153.5659 691.2204 10.3394 -8987.3635 330.3407 0.0000 0.0000 0.0000 -6448.8115 0.0000 -6448.8115 -6448.8115 0.0000 4660.7849 5303.2817 49881.6000 4660.7849 5303.2817 BRACKET: 0.00017863 3.27141 -40830.5 -26.9409 4687.87 ENERGY: 745 352.5371 1153.3895 691.2916 10.3506 -8986.7022 330.2790 0.0000 0.0000 0.0000 -6448.8545 0.0000 -6448.8545 -6448.8545 0.0000 4659.9363 5303.5002 49881.6000 4659.9363 5303.5002 BRACKET: 0.00016199 3.27141 -40830.5 -26.9409 444.477 ENERGY: 746 352.4840 1153.3734 691.2988 10.3518 -8986.6361 330.2732 0.0000 0.0000 0.0000 -6448.8549 0.0000 -6448.8549 -6448.8549 0.0000 4659.8444 5303.5271 49881.6000 4659.8444 5303.5271 BRACKET: 0.000160326 3.27141 -40830.5 -26.9409 20.1998 ENERGY: 747 352.4788 1153.3718 691.2995 10.3519 -8986.6296 330.2727 0.0000 0.0000 0.0000 -6448.8549 0.0000 -6448.8549 -6448.8549 0.0000 4659.8354 5303.5300 49881.6000 4659.8354 5303.5300 BRACKET: 1.84879e-07 2.5691e-05 -26.9409 -21.7552 20.1998 ENERGY: 748 352.4793 1153.3720 691.2994 10.3519 -8986.6302 330.2727 0.0000 0.0000 0.0000 -6448.8549 0.0000 -6448.8549 -6448.8549 0.0000 4659.8362 5303.5296 49881.6000 4659.8362 5303.5296 BRACKET: 1.64546e-07 2.66926e-05 -21.7552 -17.5598 20.1998 ENERGY: 749 352.4798 1153.3721 691.2994 10.3519 -8986.6308 330.2728 0.0000 0.0000 0.0000 -6448.8549 0.0000 -6448.8549 -6448.8549 0.0000 4659.8371 5303.5294 49881.6000 4659.8371 5303.5294 BRACKET: 3.12637e-08 3.12652e-06 -21.7552 -17.5598 -13.7837 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 352.4794 1153.3720 691.2994 10.3519 -8986.6303 330.2727 0.0000 0.0000 0.0000 -6448.8549 0.0000 -6448.8549 -6448.8549 0.0000 4659.8363 5303.5296 49881.6000 4659.8363 5303.5296 BRACKET: 1.48091e-08 1.16354e-05 -17.5598 -17.1832 -13.7837 ENERGY: 751 352.4794 1153.3720 691.2994 10.3519 -8986.6303 330.2727 0.0000 0.0000 0.0000 -6448.8549 0.0000 -6448.8549 -6448.8549 0.0000 4659.8364 5303.5295 49881.6000 4659.8364 5303.5295 BRACKET: 2.81373e-09 3.28926e-05 -17.5598 -17.1832 -16.8436 ENERGY: 752 352.4794 1153.3720 691.2994 10.3519 -8986.6303 330.2727 0.0000 0.0000 0.0000 -6448.8549 0.0000 -6448.8549 -6448.8549 0.0000 4659.8363 5303.5296 49881.6000 4659.8363 5303.5296 BRACKET: 1.61419e-09 1.36626e-05 -17.5598 -17.1832 -17.1486 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.1163 ENERGY: 753 348.3072 1147.8175 690.1734 10.0172 -8992.0699 329.4172 0.0000 0.0000 0.0000 -6466.3374 0.0000 -6466.3374 -6466.3374 0.0000 4735.6206 5288.8835 49881.6000 4735.6206 5288.8835 ENERGY: 754 347.7889 1145.2138 689.2637 9.6943 -8997.5507 329.2796 0.0000 0.0000 0.0000 -6476.3103 0.0000 -6476.3103 -6476.3103 0.0000 4798.7177 5283.5227 49881.6000 4798.7177 5283.5227 ENERGY: 755 357.6935 1148.8706 688.0977 9.0841 -9008.6306 331.1725 0.0000 0.0000 0.0000 -6473.7122 0.0000 -6473.7122 -6473.7122 0.0000 4887.0651 5300.8437 49881.6000 4887.0651 5300.8437 BRACKET: 0.000525967 9.97295 -78308.7 -35467.1 50332.9 ENERGY: 756 350.1168 1145.2921 688.6755 9.4362 -9002.1121 329.7105 0.0000 0.0000 0.0000 -6478.8810 0.0000 -6478.8810 -6478.8810 0.0000 4841.3808 5286.1531 49881.6000 4841.3808 5286.1531 BRACKET: 0.000350644 5.16883 -35467.1 -11.1912 50332.9 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 11.4531 ENERGY: 757 346.0786 1139.3706 687.7897 9.0108 -9007.1947 329.2217 0.0000 0.0000 0.0000 -6495.7232 0.0000 -6495.7232 -6495.7232 0.0000 4939.0892 5287.4566 49881.6000 4939.0892 5287.4566 ENERGY: 758 345.3249 1136.1953 687.1330 8.6091 -9012.3114 329.4087 0.0000 0.0000 0.0000 -6505.6404 0.0000 -6505.6404 -6505.6404 0.0000 5024.3563 5296.5940 49881.6000 5024.3563 5296.5940 ENERGY: 759 353.6139 1138.0954 686.5126 7.8758 -9022.6519 331.8239 0.0000 0.0000 0.0000 -6504.7304 0.0000 -6504.7304 -6504.7304 0.0000 5158.3613 5339.1259 49881.6000 5158.3613 5339.1259 BRACKET: 0.000531889 9.91715 -75446.3 -36423.5 41577.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 347.5744 1135.7127 686.7278 8.2550 -9017.1234 330.1965 0.0000 0.0000 0.0000 -6508.6569 0.0000 -6508.6569 -6508.6569 0.0000 5092.7317 5312.1573 49881.6000 5092.7317 5312.1573 BRACKET: 0.000354592 3.92654 -36423.5 6.34411 41577.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 11.7787 ENERGY: 761 343.8326 1129.7668 686.0082 7.9287 -9023.1493 330.0424 0.0000 0.0000 0.0000 -6525.5705 0.0000 -6525.5705 -6525.5705 0.0000 5184.5627 5323.9601 49881.6000 5184.5627 5323.9601 ENERGY: 762 343.0760 1126.6647 685.4769 7.6294 -9029.2124 330.5811 0.0000 0.0000 0.0000 -6535.7841 0.0000 -6535.7841 -6535.7841 0.0000 5264.1330 5343.9695 49881.6000 5264.1330 5343.9695 ENERGY: 763 350.4730 1128.9947 684.9817 7.1115 -9041.4552 333.7616 0.0000 0.0000 0.0000 -6536.1328 0.0000 -6536.1328 -6536.1328 0.0000 5389.2831 5411.4115 49881.6000 5389.2831 5411.4115 ENERGY: 764 400.8597 1167.8120 686.2681 6.3958 -9066.3863 348.8147 0.0000 0.0000 0.0000 -6456.2360 0.0000 -6456.2360 -6456.2360 0.0000 5487.5677 5640.3631 49881.6000 5487.5677 5640.3631 BRACKET: 0.00103229 79.8968 -39907.1 37919.2 194678 ENERGY: 765 345.3893 1126.4384 685.1282 7.3503 -9035.4739 331.8601 0.0000 0.0000 0.0000 -6539.3076 0.0000 -6539.3076 -6539.3076 0.0000 5339.4403 5379.4399 49881.6000 5339.4403 5379.4399 BRACKET: 0.000344098 3.52347 -39907.1 7.25544 37919.2 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 11.5776 ENERGY: 766 342.0027 1118.7174 683.7498 7.1472 -9049.4250 332.5983 0.0000 0.0000 0.0000 -6565.2096 0.0000 -6565.2096 -6565.2096 0.0000 5450.9986 5428.1342 49881.6000 5450.9986 5428.1342 ENERGY: 767 351.4260 1122.3013 683.0793 7.0037 -9063.5283 336.1447 0.0000 0.0000 0.0000 -6563.5733 0.0000 -6563.5733 -6563.5733 0.0000 5522.4236 5519.4205 49881.6000 5522.4236 5519.4205 BRACKET: 0.000684925 25.902 -115776 -35454.9 45081.6 ENERGY: 768 344.5755 1118.9037 683.3669 7.0766 -9055.6203 333.8105 0.0000 0.0000 0.0000 -6567.8871 0.0000 -6567.8871 -6567.8871 0.0000 5488.2632 5463.9458 49881.6000 5488.2632 5463.9458 BRACKET: 0.000342462 4.31377 -35454.9 -12.2974 45081.6 ENERGY: 769 345.0800 1119.0843 683.3282 7.0685 -9056.4088 334.0037 0.0000 0.0000 0.0000 -6567.8442 0.0000 -6567.8442 -6567.8442 0.0000 5492.3429 5468.9906 49881.6000 5492.3429 5468.9906 BRACKET: 0.000170053 2.67749 -35454.9 -12.2974 4491.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 344.6241 1118.9202 683.3630 7.0758 -9055.6992 333.8294 0.0000 0.0000 0.0000 -6567.8868 0.0000 -6567.8868 -6567.8868 0.0000 5488.6768 5464.4443 49881.6000 5488.6768 5464.4443 BRACKET: 0.000152812 2.67749 -35454.9 -12.2974 438.016 ENERGY: 771 344.5803 1118.9053 683.3665 7.0765 -9055.6282 333.8124 0.0000 0.0000 0.0000 -6567.8871 0.0000 -6567.8871 -6567.8871 0.0000 5488.3044 5463.9955 49881.6000 5488.3044 5463.9955 BRACKET: 1.91566e-06 0.000314409 -12.2974 32.7324 438.016 ENERGY: 772 344.5796 1118.9051 683.3666 7.0766 -9055.6271 333.8121 0.0000 0.0000 0.0000 -6567.8871 0.0000 -6567.8871 -6567.8871 0.0000 5488.2986 5463.9885 49881.6000 5488.2986 5463.9885 BRACKET: 1.91566e-07 2.06078e-05 -12.2974 26.4543 32.7324 ENERGY: 773 344.5792 1118.9050 683.3666 7.0766 -9055.6264 333.8120 0.0000 0.0000 0.0000 -6567.8871 0.0000 -6567.8871 -6567.8871 0.0000 5488.2952 5463.9844 49881.6000 5488.2952 5463.9844 BRACKET: 1.64866e-07 3.30729e-05 -12.2974 22.582 26.4543 ENERGY: 774 344.5788 1118.9048 683.3667 7.0766 -9055.6258 333.8118 0.0000 0.0000 0.0000 -6567.8871 0.0000 -6567.8871 -6567.8871 0.0000 5488.2919 5463.9804 49881.6000 5488.2919 5463.9804 BRACKET: 1.4838e-07 3.36807e-05 -12.2974 19.0924 22.582 ENERGY: 775 344.5785 1118.9047 683.3667 7.0766 -9055.6253 333.8117 0.0000 0.0000 0.0000 -6567.8871 0.0000 -6567.8871 -6567.8871 0.0000 5488.2889 5463.9769 49881.6000 5488.2889 5463.9769 BRACKET: 2.81921e-08 9.83852e-06 15.9523 19.0924 22.582 ENERGY: 776 344.5788 1118.9048 683.3667 7.0766 -9055.6258 333.8118 0.0000 0.0000 0.0000 -6567.8871 0.0000 -6567.8871 -6567.8871 0.0000 5488.2916 5463.9801 49881.6000 5488.2916 5463.9801 BRACKET: 1.61734e-08 3.38134e-06 18.7783 19.0924 22.582 ENERGY: 777 344.5788 1118.9048 683.3667 7.0766 -9055.6258 333.8118 0.0000 0.0000 0.0000 -6567.8871 0.0000 -6567.8871 -6567.8871 0.0000 5488.2919 5463.9804 49881.6000 5488.2919 5463.9804 BRACKET: 1.49715e-08 6.50762e-06 19.0607 19.0924 22.582 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 10.4786 ENERGY: 778 342.3727 1113.3557 682.5139 7.1451 -9062.2241 333.6824 0.0000 0.0000 0.0000 -6583.1543 0.0000 -6583.1543 -6583.1543 0.0000 5531.5859 5502.3161 49881.6000 5531.5859 5502.3161 ENERGY: 779 343.4109 1110.3713 681.8402 7.2177 -9068.8564 334.2005 0.0000 0.0000 0.0000 -6591.8158 0.0000 -6591.8158 -6591.8158 0.0000 5564.6279 5549.7506 49881.6000 5564.6279 5549.7506 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 355.2406 1112.1016 681.0313 7.3754 -9082.2253 337.2045 0.0000 0.0000 0.0000 -6589.2720 0.0000 -6589.2720 -6589.2720 0.0000 5588.5301 5660.5542 49881.6000 5588.5301 5660.5542 BRACKET: 0.000531537 8.6615 -67533.3 -30228.6 44653.7 ENERGY: 781 346.6226 1109.8341 681.4269 7.2795 -9074.2393 335.0963 0.0000 0.0000 0.0000 -6593.9799 0.0000 -6593.9799 -6593.9799 0.0000 5572.9740 5583.8745 49881.6000 5572.9740 5583.8745 BRACKET: 0.000354358 4.70788 -30228.6 -24.8242 44653.7 ENERGY: 782 347.2761 1109.8967 681.3758 7.2888 -9075.0359 335.2648 0.0000 0.0000 0.0000 -6593.9337 0.0000 -6593.9337 -6593.9337 0.0000 5575.1976 5590.9703 49881.6000 5575.1976 5590.9703 BRACKET: 0.000164296 2.16409 -30228.6 -24.8242 4435.32 ENERGY: 783 346.6859 1109.8387 681.4217 7.2804 -9074.3189 335.1127 0.0000 0.0000 0.0000 -6593.9795 0.0000 -6593.9795 -6593.9795 0.0000 5573.2032 5584.5785 49881.6000 5573.2032 5584.5785 BRACKET: 0.000145289 2.16409 -30228.6 -24.8242 421.131 ENERGY: 784 346.6290 1109.8346 681.4264 7.2796 -9074.2473 335.0979 0.0000 0.0000 0.0000 -6593.9799 0.0000 -6593.9799 -6593.9799 0.0000 5572.9969 5583.9448 49881.6000 5572.9969 5583.9448 BRACKET: 2.1118e-06 0.00041329 -24.8242 19.7707 421.131 ENERGY: 785 346.6275 1109.8345 681.4265 7.2795 -9074.2454 335.0976 0.0000 0.0000 0.0000 -6593.9799 0.0000 -6593.9799 -6593.9799 0.0000 5572.9916 5583.9284 49881.6000 5572.9916 5583.9284 BRACKET: 1.95017e-06 0.00041329 9.3078 19.7707 421.131 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 9.9749 ENERGY: 786 344.6699 1103.5492 680.4677 7.4153 -9079.6908 334.8986 0.0000 0.0000 0.0000 -6608.6900 0.0000 -6608.6900 -6608.6900 0.0000 5600.7897 5628.1756 49881.6000 5600.7897 5628.1756 ENERGY: 787 345.6022 1099.7763 679.6677 7.5549 -9085.1707 335.3266 0.0000 0.0000 0.0000 -6617.2429 0.0000 -6617.2429 -6617.2429 0.0000 5618.9502 5680.9539 49881.6000 5618.9502 5680.9539 ENERGY: 788 356.1518 1099.7734 678.5457 7.8458 -9096.2188 338.0807 0.0000 0.0000 0.0000 -6615.8214 0.0000 -6615.8214 -6615.8214 0.0000 5627.1233 5812.9111 49881.6000 5627.1233 5812.9111 BRACKET: 0.000534974 8.55289 -65226 -30666.8 38674.7 ENERGY: 789 348.8399 1098.5341 679.0925 7.6817 -9090.0421 336.2314 0.0000 0.0000 0.0000 -6619.6626 0.0000 -6619.6626 -6619.6626 0.0000 5627.1752 5734.9760 49881.6000 5627.1752 5734.9760 BRACKET: 0.000356649 3.84117 -30666.8 -28.9551 38674.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 349.4087 1098.5173 679.0289 7.6979 -9090.6586 336.3807 0.0000 0.0000 0.0000 -6619.6252 0.0000 -6619.6252 -6619.6252 0.0000 5627.6836 5742.2649 49881.6000 5627.6836 5742.2649 BRACKET: 0.000177697 2.41963 -30666.8 -28.9551 3835.85 ENERGY: 791 348.8951 1098.5310 679.0861 7.6833 -9090.1036 336.2460 0.0000 0.0000 0.0000 -6619.6621 0.0000 -6619.6621 -6619.6621 0.0000 5627.2328 5735.7015 49881.6000 5627.2328 5735.7015 BRACKET: 0.000159802 2.41963 -30666.8 -28.9551 357.477 ENERGY: 792 348.8454 1098.5338 679.0919 7.6819 -9090.0483 336.2329 0.0000 0.0000 0.0000 -6619.6626 0.0000 -6619.6626 -6619.6626 0.0000 5627.1809 5735.0484 49881.6000 5627.1809 5735.0484 BRACKET: 1.98836e-06 0.00043002 -28.9551 9.68787 357.477 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 10.09 ENERGY: 793 345.6169 1092.6369 677.9608 7.7851 -9094.6195 336.3197 0.0000 0.0000 0.0000 -6634.3000 0.0000 -6634.3000 -6634.3000 0.0000 5628.3580 5763.2611 49881.6000 5628.3580 5763.2611 ENERGY: 794 345.0397 1089.2462 677.0015 7.8936 -9099.2215 337.0381 0.0000 0.0000 0.0000 -6643.0023 0.0000 -6643.0023 -6643.0023 0.0000 5620.0949 5799.7364 49881.6000 5620.0949 5799.7364 ENERGY: 795 351.8509 1089.9910 675.5983 8.1266 -9108.5270 340.3856 0.0000 0.0000 0.0000 -6642.5746 0.0000 -6642.5746 -6642.5746 0.0000 5577.3864 5899.6430 49881.6000 5577.3864 5899.6430 BRACKET: 0.000523372 8.70235 -66904.6 -32877.5 35386.5 ENERGY: 796 346.9952 1088.3517 676.2393 8.0033 -9103.6909 338.3320 0.0000 0.0000 0.0000 -6645.7694 0.0000 -6645.7694 -6645.7694 0.0000 5605.1131 5844.6473 49881.6000 5605.1131 5844.6473 BRACKET: 0.000348915 3.19477 -32877.5 -16.1414 35386.5 ENERGY: 797 347.3523 1088.3944 676.1669 8.0154 -9104.1730 338.5063 0.0000 0.0000 0.0000 -6645.7377 0.0000 -6645.7377 -6645.7377 0.0000 5602.7927 5849.7426 49881.6000 5602.7927 5849.7426 BRACKET: 0.00018626 2.76709 -32877.5 -16.1414 3519.37 ENERGY: 798 347.0296 1088.3548 676.2320 8.0045 -9103.7393 338.3491 0.0000 0.0000 0.0000 -6645.7692 0.0000 -6645.7692 -6645.7692 0.0000 5604.8844 5845.1517 49881.6000 5604.8844 5845.1517 BRACKET: 0.000169994 2.76709 -32877.5 -16.1414 337.373 ENERGY: 799 346.9987 1088.3520 676.2386 8.0034 -9103.6960 338.3337 0.0000 0.0000 0.0000 -6645.7696 0.0000 -6645.7696 -6645.7696 0.0000 5605.0883 5844.6958 49881.6000 5605.0883 5844.6958 BRACKET: 1.80728e-06 0.000353249 -16.1414 19.2203 337.373 TIMING: 800 CPU: 314.602, 0.282266/step Wall: 314.602, 0.282266/step, 0.0156814 hours remaining, 26049 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 346.9983 1088.3520 676.2387 8.0034 -9103.6955 338.3335 0.0000 0.0000 0.0000 -6645.7696 0.0000 -6645.7696 -6645.7696 0.0000 5605.0906 5844.6907 49881.6000 5605.0906 5844.6907 BRACKET: 1.80728e-07 0.000199326 -16.1414 15.686 19.2203 WRITING COORDINATES TO DCD FILE AT STEP 800 ENERGY: 801 346.9980 1088.3520 676.2387 8.0034 -9103.6950 338.3334 0.0000 0.0000 0.0000 -6645.7696 0.0000 -6645.7696 -6645.7696 0.0000 5605.0927 5844.6862 49881.6000 5605.0927 5844.6862 BRACKET: 1.62655e-07 0.000205769 -16.1414 12.5044 15.686 ENERGY: 802 346.9977 1088.3519 676.2388 8.0034 -9103.6946 338.3332 0.0000 0.0000 0.0000 -6645.7696 0.0000 -6645.7696 -6645.7696 0.0000 5605.0945 5844.6821 49881.6000 5605.0945 5844.6821 BRACKET: 3.09045e-08 8.33766e-06 9.641 12.5044 15.686 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 10.262 ENERGY: 803 342.6162 1083.4773 675.0873 8.0002 -9108.3311 338.8045 0.0000 0.0000 0.0000 -6660.3456 0.0000 -6660.3456 -6660.3456 0.0000 5572.2002 5844.0420 49881.6000 5572.2002 5844.0420 ENERGY: 804 340.9807 1080.9376 674.1283 8.0022 -9113.0016 339.9049 0.0000 0.0000 0.0000 -6669.0479 0.0000 -6669.0479 -6669.0479 0.0000 5529.4538 5851.1468 49881.6000 5529.4538 5851.1468 ENERGY: 805 345.9702 1082.8769 672.7884 8.0217 -9122.4408 344.0108 0.0000 0.0000 0.0000 -6668.7729 0.0000 -6668.7729 -6668.7729 0.0000 5397.9161 5872.1761 49881.6000 5397.9161 5872.1761 BRACKET: 0.000511886 8.70226 -68221.5 -33761.4 35450.4 ENERGY: 806 342.0386 1080.7144 673.3777 8.0091 -9117.5943 341.5909 0.0000 0.0000 0.0000 -6671.8636 0.0000 -6671.8636 -6671.8636 0.0000 5461.8306 5849.2155 49881.6000 5461.8306 5849.2155 BRACKET: 0.000341257 3.09074 -33761.4 -19.8911 35450.4 ENERGY: 807 342.3016 1080.8202 673.3097 8.0101 -9118.0775 341.8027 0.0000 0.0000 0.0000 -6671.8332 0.0000 -6671.8332 -6671.8332 0.0000 5455.9064 5851.1467 49881.6000 5455.9064 5851.1467 BRACKET: 0.000184112 2.81577 -33761.4 -19.8911 3521.25 ENERGY: 808 342.0636 1080.7238 673.3708 8.0092 -9117.6423 341.6118 0.0000 0.0000 0.0000 -6671.8630 0.0000 -6671.8630 -6671.8630 0.0000 5461.2460 5849.4081 49881.6000 5461.2460 5849.4081 BRACKET: 0.000168397 2.81577 -33761.4 -19.8911 334.17 ENERGY: 809 342.0411 1080.7153 673.3770 8.0091 -9117.5991 341.5930 0.0000 0.0000 0.0000 -6671.8636 0.0000 -6671.8636 -6671.8636 0.0000 5461.7719 5849.2345 49881.6000 5461.7719 5849.2345 BRACKET: 1.74606e-06 0.000591577 -19.8911 15.5144 334.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 342.0407 1080.7152 673.3771 8.0091 -9117.5984 341.5927 0.0000 0.0000 0.0000 -6671.8636 0.0000 -6671.8636 -6671.8636 0.0000 5461.7810 5849.2315 49881.6000 5461.7810 5849.2315 BRACKET: 1.59843e-06 0.000591577 10.0435 15.5144 334.17 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 10.086 ENERGY: 811 338.3326 1076.3426 672.3151 7.8872 -9122.9699 342.0274 0.0000 0.0000 0.0000 -6686.0652 0.0000 -6686.0652 -6686.0652 0.0000 5415.5353 5833.3596 49881.6000 5415.5353 5833.3596 ENERGY: 812 337.5148 1074.1941 671.4184 7.7720 -9128.3728 343.0647 0.0000 0.0000 0.0000 -6694.4089 0.0000 -6694.4089 -6694.4089 0.0000 5359.0866 5824.4348 49881.6000 5359.0866 5824.4348 ENERGY: 813 344.5720 1076.5819 670.1219 7.5621 -9139.2705 346.9653 0.0000 0.0000 0.0000 -6693.4673 0.0000 -6693.4673 -6693.4673 0.0000 5216.3140 5828.2334 49881.6000 5216.3140 5828.2334 BRACKET: 0.000509427 8.34378 -66391.2 -31861.4 37482.1 ENERGY: 814 339.3189 1074.1844 670.7398 7.6720 -9133.3705 344.5547 0.0000 0.0000 0.0000 -6696.9006 0.0000 -6696.9006 -6696.9006 0.0000 5298.3502 5822.5773 49881.6000 5298.3502 5822.5773 BRACKET: 0.000339618 3.43333 -31861.4 -19.9199 37482.1 ENERGY: 815 339.6917 1074.3070 670.6693 7.6607 -9133.9582 344.7635 0.0000 0.0000 0.0000 -6696.8659 0.0000 -6696.8659 -6696.8659 0.0000 5290.6757 5822.7690 49881.6000 5290.6757 5822.7690 BRACKET: 0.000174555 2.49171 -31861.4 -19.9199 3724.14 ENERGY: 816 339.3547 1074.1955 670.7326 7.6709 -9133.4293 344.5753 0.0000 0.0000 0.0000 -6696.9003 0.0000 -6696.9003 -6696.9003 0.0000 5297.5877 5822.5923 49881.6000 5297.5877 5822.5923 BRACKET: 0.000158049 2.49171 -31861.4 -19.9199 354.426 ENERGY: 817 339.3225 1074.1855 670.7390 7.6719 -9133.3764 344.5568 0.0000 0.0000 0.0000 -6696.9006 0.0000 -6696.9006 -6696.9006 0.0000 5298.2740 5822.5788 49881.6000 5298.2740 5822.5788 BRACKET: 0.000156398 2.49171 -31861.4 -19.9199 17.5145 ENERGY: 818 339.3204 1074.1849 670.7395 7.6720 -9133.3729 344.5556 0.0000 0.0000 0.0000 -6696.9006 0.0000 -6696.9006 -6696.9006 0.0000 5298.3193 5822.5778 49881.6000 5298.3193 5822.5778 BRACKET: 1.83403e-07 2.16812e-06 -19.9199 -4.74463 17.5145 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 9.7151 ENERGY: 819 337.1549 1069.9376 669.7199 7.4914 -9139.2296 344.2602 0.0000 0.0000 0.0000 -6710.6655 0.0000 -6710.6655 -6710.6655 0.0000 5278.4071 5816.3455 49881.6000 5278.4071 5816.3455 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 337.6731 1067.9001 668.8613 7.3197 -9145.1146 344.5338 0.0000 0.0000 0.0000 -6718.8265 0.0000 -6718.8265 -6718.8265 0.0000 5248.5910 5816.7436 49881.6000 5248.5910 5816.7436 ENERGY: 821 346.7732 1070.4630 667.6271 7.0034 -9156.9553 346.8000 0.0000 0.0000 0.0000 -6718.2886 0.0000 -6718.2886 -6718.2886 0.0000 5159.1942 5837.4190 49881.6000 5159.1942 5837.4190 BRACKET: 0.000511606 8.16095 -64289.1 -31392.3 34591.8 ENERGY: 822 340.6630 1068.0157 668.1934 7.1646 -9150.7386 345.3257 0.0000 0.0000 0.0000 -6721.3762 0.0000 -6721.3762 -6721.3762 0.0000 5211.0046 5823.3013 49881.6000 5211.0046 5823.3013 BRACKET: 0.000341071 3.0876 -31392.3 -17.7267 34591.8 ENERGY: 823 341.1409 1068.1510 668.1288 7.1480 -9151.3597 345.4446 0.0000 0.0000 0.0000 -6721.3463 0.0000 -6721.3463 -6721.3463 0.0000 5206.3084 5824.3796 49881.6000 5206.3084 5824.3796 BRACKET: 0.000180248 2.54975 -31392.3 -17.7267 3438.86 ENERGY: 824 340.7094 1068.0281 668.1869 7.1629 -9150.8007 345.3373 0.0000 0.0000 0.0000 -6721.3760 0.0000 -6721.3760 -6721.3760 0.0000 5210.5400 5823.4059 49881.6000 5210.5400 5823.4059 BRACKET: 0.000164166 2.54975 -31392.3 -17.7267 327.9 ENERGY: 825 340.6676 1068.0169 668.1928 7.1644 -9150.7448 345.3268 0.0000 0.0000 0.0000 -6721.3762 0.0000 -6721.3762 -6721.3762 0.0000 5210.9582 5823.3117 49881.6000 5210.9582 5823.3117 BRACKET: 0.000162557 2.54975 -31392.3 -17.7267 16.835 ENERGY: 826 340.6641 1068.0160 668.1933 7.1646 -9150.7402 345.3260 0.0000 0.0000 0.0000 -6721.3763 0.0000 -6721.3763 -6721.3763 0.0000 5210.9928 5823.3040 49881.6000 5210.9928 5823.3040 BRACKET: 1.78692e-07 8.83145e-06 -17.7267 -8.9885 16.835 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 9.83142 ENERGY: 827 338.9039 1064.0158 667.3023 6.9962 -9156.3207 343.9839 0.0000 0.0000 0.0000 -6735.1186 0.0000 -6735.1186 -6735.1186 0.0000 5236.2114 5830.9307 49881.6000 5236.2114 5830.9307 ENERGY: 828 339.5580 1062.2355 666.5893 6.8367 -9161.9194 343.2113 0.0000 0.0000 0.0000 -6743.4885 0.0000 -6743.4885 -6743.4885 0.0000 5251.4030 5845.3988 49881.6000 5251.4030 5845.3988 ENERGY: 829 348.1109 1065.3458 665.6981 6.5437 -9173.1777 343.3793 0.0000 0.0000 0.0000 -6744.0998 0.0000 -6744.0998 -6744.0998 0.0000 5252.0864 5895.2377 49881.6000 5252.0864 5895.2377 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 394.3808 1098.3328 666.0546 6.0613 -9195.9231 350.6418 0.0000 0.0000 0.0000 -6680.4518 0.0000 -6680.4518 -6680.4518 0.0000 5152.5835 6096.7561 49881.6000 5152.5835 6096.7561 BRACKET: 0.0010025 63.648 -34020.5 30404.1 160411 ENERGY: 831 342.8727 1062.7698 666.0296 6.6775 -9167.8599 343.0149 0.0000 0.0000 0.0000 -6746.4954 0.0000 -6746.4954 -6746.4954 0.0000 5272.0692 5883.6287 49881.6000 5272.0692 5883.6287 BRACKET: 0.000334168 3.00691 -34020.5 -7.99779 30404.1 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 9.99432 ENERGY: 832 340.3238 1058.0551 664.6467 6.4331 -9177.0216 339.2498 0.0000 0.0000 0.0000 -6768.3130 0.0000 -6768.3130 -6768.3130 0.0000 5381.4694 5895.7300 49881.6000 5381.4694 5895.7300 ENERGY: 833 347.6063 1062.4058 663.8756 6.2152 -9186.2449 337.7897 0.0000 0.0000 0.0000 -6768.3523 0.0000 -6768.3523 -6768.3523 0.0000 5451.2671 5937.3584 49881.6000 5451.2671 5937.3584 ENERGY: 834 391.7489 1098.4219 664.1810 5.8579 -9204.8792 341.8051 0.0000 0.0000 0.0000 -6702.8643 0.0000 -6702.8643 -6702.8643 0.0000 5472.6146 6109.6518 49881.6000 5472.6146 6109.6518 BRACKET: 0.000981828 65.488 -33395.6 33175.5 167236 ENERGY: 835 342.7501 1059.1033 664.1830 6.3205 -9181.6433 338.2293 0.0000 0.0000 0.0000 -6771.0571 0.0000 -6771.0571 -6771.0571 0.0000 5421.4436 5912.9325 49881.6000 5421.4436 5912.9325 BRACKET: 0.000327276 2.74404 -33395.6 -6.13617 33175.5 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 9.35827 ENERGY: 836 339.0919 1055.4826 662.6927 6.1340 -9188.5525 333.7750 0.0000 0.0000 0.0000 -6791.3763 0.0000 -6791.3763 -6791.3763 0.0000 5551.8787 5875.5836 49881.6000 5551.8787 5875.5836 ENERGY: 837 345.6105 1060.7512 661.8282 5.9669 -9195.5198 331.4729 0.0000 0.0000 0.0000 -6789.8901 0.0000 -6789.8901 -6789.8901 0.0000 5645.2754 5866.3234 49881.6000 5645.2754 5866.3234 BRACKET: 0.000667658 20.3192 -93582.7 -28189.1 37118.7 ENERGY: 838 340.6610 1056.6653 662.2425 6.0595 -9191.5559 332.5174 0.0000 0.0000 0.0000 -6793.4102 0.0000 -6793.4102 -6793.4102 0.0000 5596.7172 5868.1129 49881.6000 5596.7172 5868.1129 BRACKET: 0.000333829 3.5201 -28189.1 11.3996 37118.7 ENERGY: 839 340.4189 1056.4724 662.2823 6.0668 -9191.2556 332.6251 0.0000 0.0000 0.0000 -6793.3902 0.0000 -6793.3902 -6793.3902 0.0000 5592.5385 5868.6190 49881.6000 5592.5385 5868.6190 BRACKET: 0.000204095 3.5201 -2808.26 11.3996 37118.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 340.6359 1056.6452 662.2464 6.0602 -9191.5258 332.5280 0.0000 0.0000 0.0000 -6793.4099 0.0000 -6793.4099 -6793.4099 0.0000 5596.3037 5868.1624 49881.6000 5596.3037 5868.1624 BRACKET: 0.000191121 3.5201 -270.558 11.3996 37118.7 ENERGY: 841 340.6585 1056.6633 662.2429 6.0596 -9191.5529 332.5184 0.0000 0.0000 0.0000 -6793.4102 0.0000 -6793.4102 -6793.4102 0.0000 5596.6757 5868.1177 49881.6000 5596.6757 5868.1177 BRACKET: 1.44149e-06 0.000313707 -270.558 -16.7959 11.3996 ENERGY: 842 340.6589 1056.6636 662.2428 6.0596 -9191.5534 332.5183 0.0000 0.0000 0.0000 -6793.4102 0.0000 -6793.4102 -6793.4102 0.0000 5596.6822 5868.1170 49881.6000 5596.6822 5868.1170 BRACKET: 1.31975e-06 0.000313707 -270.558 -16.7959 -12.4126 ENERGY: 843 340.6585 1056.6633 662.2429 6.0596 -9191.5530 332.5184 0.0000 0.0000 0.0000 -6793.4103 0.0000 -6793.4103 -6793.4103 0.0000 5596.6765 5868.1177 49881.6000 5596.6765 5868.1177 BRACKET: 2.2404e-08 2.03087e-05 -16.7959 -16.3562 -12.4126 ENERGY: 844 340.6586 1056.6633 662.2429 6.0596 -9191.5530 332.5184 0.0000 0.0000 0.0000 -6793.4102 0.0000 -6793.4102 -6793.4102 0.0000 5596.6770 5868.1176 49881.6000 5596.6770 5868.1176 BRACKET: 4.25676e-09 1.24994e-05 -16.7959 -16.3562 -15.9626 ENERGY: 845 340.6585 1056.6633 662.2429 6.0596 -9191.5530 332.5184 0.0000 0.0000 0.0000 -6793.4103 0.0000 -6793.4103 -6793.4103 0.0000 5596.6765 5868.1177 49881.6000 5596.6765 5868.1177 BRACKET: 2.44204e-09 1.19273e-05 -16.7959 -16.3562 -16.3167 ENERGY: 846 340.6585 1056.6633 662.2429 6.0596 -9191.5530 332.5184 0.0000 0.0000 0.0000 -6793.4102 0.0000 -6793.4102 -6793.4102 0.0000 5596.6765 5868.1177 49881.6000 5596.6765 5868.1177 BRACKET: 2.26056e-09 1.19273e-05 -16.7959 -16.3562 -16.3526 ENERGY: 847 340.6585 1056.6633 662.2429 6.0596 -9191.5530 332.5184 0.0000 0.0000 0.0000 -6793.4103 0.0000 -6793.4103 -6793.4103 0.0000 5596.6765 5868.1177 49881.6000 5596.6765 5868.1177 BRACKET: 2.24242e-09 1.19273e-05 -16.7959 -16.3562 -16.3558 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 8.4291 ENERGY: 848 337.6146 1054.0374 661.5191 5.9688 -9194.7547 330.2270 0.0000 0.0000 0.0000 -6805.3878 0.0000 -6805.3878 -6805.3878 0.0000 5656.7501 5829.1318 49881.6000 5656.7501 5829.1318 ENERGY: 849 337.0470 1053.4735 661.0002 5.8836 -9197.9638 328.4160 0.0000 0.0000 0.0000 -6812.1435 0.0000 -6812.1435 -6812.1435 0.0000 5708.3605 5796.4778 49881.6000 5708.3605 5796.4778 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 343.2981 1058.5480 660.5782 5.7300 -9204.4243 326.2327 0.0000 0.0000 0.0000 -6810.0372 0.0000 -6810.0372 -6810.0372 0.0000 5785.7335 5749.6575 49881.6000 5785.7335 5749.6575 BRACKET: 0.000519182 6.75561 -54115.1 -23991.3 36165 ENERGY: 851 338.3622 1054.5048 660.7334 5.8197 -9200.5374 327.3154 0.0000 0.0000 0.0000 -6813.8021 0.0000 -6813.8021 -6813.8021 0.0000 5743.3282 5774.8285 49881.6000 5743.3282 5774.8285 BRACKET: 0.000346121 3.7649 -23991.3 11.0437 36165 ENERGY: 852 338.1602 1054.3424 660.7542 5.8259 -9200.2794 327.4117 0.0000 0.0000 0.0000 -6813.7849 0.0000 -6813.7849 -6813.7849 0.0000 5740.0843 5776.8238 49881.6000 5740.0843 5776.8238 BRACKET: 0.000221881 3.7649 -2388.42 11.0437 36165 ENERGY: 853 338.3413 1054.4879 660.7354 5.8203 -9200.5118 327.3249 0.0000 0.0000 0.0000 -6813.8020 0.0000 -6813.8020 -6813.8020 0.0000 5743.0046 5775.0245 49881.6000 5743.0046 5775.0245 BRACKET: 0.000209456 3.7649 -228.895 11.0437 36165 ENERGY: 854 338.3598 1054.5029 660.7336 5.8197 -9200.5346 327.3164 0.0000 0.0000 0.0000 -6813.8022 0.0000 -6813.8022 -6813.8022 0.0000 5743.2906 5774.8494 49881.6000 5743.2906 5774.8494 BRACKET: 1.38045e-06 0.000167333 -228.895 -16.0095 11.0437 ENERGY: 855 338.3600 1054.5031 660.7336 5.8197 -9200.5350 327.3163 0.0000 0.0000 0.0000 -6813.8022 0.0000 -6813.8022 -6813.8022 0.0000 5743.2942 5774.8473 49881.6000 5743.2942 5774.8473 BRACKET: 1.55665e-07 0.000129872 -16.0095 -13.3034 11.0437 ENERGY: 856 338.3602 1054.5032 660.7336 5.8197 -9200.5352 327.3162 0.0000 0.0000 0.0000 -6813.8022 0.0000 -6813.8022 -6813.8022 0.0000 5743.2975 5774.8453 49881.6000 5743.2975 5774.8453 BRACKET: 2.95764e-08 1.48929e-05 -16.0095 -13.3034 -10.8692 ENERGY: 857 338.3600 1054.5031 660.7336 5.8197 -9200.5350 327.3163 0.0000 0.0000 0.0000 -6813.8022 0.0000 -6813.8022 -6813.8022 0.0000 5743.2945 5774.8470 49881.6000 5743.2945 5774.8470 BRACKET: 1.69675e-08 1.48929e-05 -16.0095 -13.3034 -13.0607 ENERGY: 858 338.3600 1054.5031 660.7336 5.8197 -9200.5349 327.3163 0.0000 0.0000 0.0000 -6813.8022 0.0000 -6813.8022 -6813.8022 0.0000 5743.2943 5774.8472 49881.6000 5743.2943 5774.8472 BRACKET: 1.57066e-08 1.48929e-05 -16.0095 -13.3034 -13.2788 ENERGY: 859 338.3600 1054.5031 660.7336 5.8197 -9200.5350 327.3163 0.0000 0.0000 0.0000 -6813.8022 0.0000 -6813.8022 -6813.8022 0.0000 5743.2943 5774.8473 49881.6000 5743.2943 5774.8473 BRACKET: 1.40099e-10 7.39854e-06 -13.3034 -13.3008 -13.2788 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 338.3600 1054.5031 660.7336 5.8197 -9200.5349 327.3163 0.0000 0.0000 0.0000 -6813.8022 0.0000 -6813.8022 -6813.8022 0.0000 5743.2942 5774.8473 49881.6000 5743.2942 5774.8473 BRACKET: 2.66187e-11 5.20642e-06 -13.3034 -13.3008 -13.2986 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.85417 ENERGY: 861 336.0639 1051.6210 660.2875 5.7393 -9204.5128 325.5906 0.0000 0.0000 0.0000 -6825.2105 0.0000 -6825.2105 -6825.2105 0.0000 5782.5119 5746.6208 49881.6000 5782.5119 5746.6208 ENERGY: 862 336.1256 1050.6144 660.0157 5.6666 -9208.5035 324.3017 0.0000 0.0000 0.0000 -6831.7795 0.0000 -6831.7795 -6831.7795 0.0000 5813.6036 5724.0901 49881.6000 5813.6036 5724.0901 ENERGY: 863 343.2971 1054.2430 659.9937 5.5446 -9216.5190 323.0344 0.0000 0.0000 0.0000 -6830.4062 0.0000 -6830.4062 -6830.4062 0.0000 5851.5684 5696.2399 49881.6000 5851.5684 5696.2399 BRACKET: 0.00052833 6.56893 -51039.2 -23563.2 31368.2 ENERGY: 864 338.0528 1051.2487 659.9213 5.6104 -9211.9368 323.5438 0.0000 0.0000 0.0000 -6833.5599 0.0000 -6833.5599 -6833.5599 0.0000 5833.8531 5709.3399 49881.6000 5833.8531 5709.3399 BRACKET: 0.00035222 3.15375 -23563.2 1.90162 31368.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.90138 ENERGY: 865 336.7946 1047.6166 659.5226 5.5716 -9216.9343 322.4962 0.0000 0.0000 0.0000 -6844.9327 0.0000 -6844.9327 -6844.9327 0.0000 5849.1008 5711.9868 49881.6000 5849.1008 5711.9868 ENERGY: 866 337.6839 1045.8256 659.2633 5.5400 -9221.9437 321.8773 0.0000 0.0000 0.0000 -6851.7536 0.0000 -6851.7536 -6851.7536 0.0000 5856.1657 5720.2907 49881.6000 5856.1657 5720.2907 ENERGY: 867 345.9198 1047.7772 659.1644 5.4982 -9232.0027 321.9282 0.0000 0.0000 0.0000 -6851.7149 0.0000 -6851.7149 -6851.7149 0.0000 5846.0570 5754.2080 49881.6000 5846.0570 5754.2080 BRACKET: 0.000518113 6.8209 -52682.1 -26317.7 26568.6 ENERGY: 868 340.7064 1045.8742 659.1440 5.5156 -9226.9462 321.6875 0.0000 0.0000 0.0000 -6854.0184 0.0000 -6854.0184 -6854.0184 0.0000 5855.1611 5734.2784 49881.6000 5855.1611 5734.2784 BRACKET: 0.000345408 2.30358 -26317.7 -18.5406 26568.6 ENERGY: 869 341.1298 1045.9807 659.1397 5.5135 -9227.4516 321.6920 0.0000 0.0000 0.0000 -6853.9959 0.0000 -6853.9959 -6853.9959 0.0000 5854.6138 5736.0057 49881.6000 5854.6138 5736.0057 BRACKET: 0.000189316 2.26487 -26317.7 -18.5406 2636.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 340.7478 1045.8841 659.1435 5.5154 -9226.9967 321.6877 0.0000 0.0000 0.0000 -6854.0182 0.0000 -6854.0182 -6854.0182 0.0000 5855.1104 5734.4488 49881.6000 5855.1104 5734.4488 BRACKET: 0.000173706 2.26487 -26317.7 -18.5406 246.98 ENERGY: 871 340.7105 1045.8752 659.1440 5.5156 -9226.9512 321.6875 0.0000 0.0000 0.0000 -6854.0185 0.0000 -6854.0185 -6854.0185 0.0000 5855.1560 5734.2954 49881.6000 5855.1560 5734.2954 BRACKET: 1.73436e-06 0.000227394 -18.5406 8.01099 246.98 ENERGY: 872 340.7101 1045.8751 659.1440 5.5156 -9226.9507 321.6875 0.0000 0.0000 0.0000 -6854.0184 0.0000 -6854.0184 -6854.0184 0.0000 5855.1565 5734.2936 49881.6000 5855.1565 5734.2936 BRACKET: 1.57827e-06 0.000227394 5.35598 8.01099 246.98 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 8.19422 ENERGY: 873 339.5019 1041.7433 658.7015 5.5377 -9232.1943 321.2620 0.0000 0.0000 0.0000 -6865.4479 0.0000 -6865.4479 -6865.4479 0.0000 5847.9750 5762.3913 49881.6000 5847.9750 5762.3913 ENERGY: 874 340.2730 1039.5974 658.4409 5.5632 -9237.4596 321.2709 0.0000 0.0000 0.0000 -6872.3142 0.0000 -6872.3142 -6872.3142 0.0000 5831.7086 5795.8201 49881.6000 5831.7086 5795.8201 ENERGY: 875 347.8030 1041.2651 658.4636 5.6245 -9248.0358 322.5959 0.0000 0.0000 0.0000 -6872.2836 0.0000 -6872.2836 -6872.2836 0.0000 5774.0131 5880.7994 49881.6000 5774.0131 5880.7994 BRACKET: 0.00050201 6.86626 -54676.6 -27344.5 27595.8 ENERGY: 876 343.0227 1039.4352 658.3618 5.5920 -9242.7220 321.7128 0.0000 0.0000 0.0000 -6874.5974 0.0000 -6874.5974 -6874.5974 0.0000 5807.3253 5835.3191 49881.6000 5807.3253 5835.3191 BRACKET: 0.000334673 2.31375 -27344.5 -17.5602 27595.8 ENERGY: 877 343.4097 1039.5282 658.3638 5.5951 -9243.2524 321.7813 0.0000 0.0000 0.0000 -6874.5744 0.0000 -6874.5744 -6874.5744 0.0000 5804.3972 5839.6160 49881.6000 5804.3972 5839.6160 BRACKET: 0.00018357 2.28325 -27344.5 -17.5602 2738.68 ENERGY: 878 343.0605 1039.4436 658.3620 5.5923 -9242.7755 321.7194 0.0000 0.0000 0.0000 -6874.5977 0.0000 -6874.5977 -6874.5977 0.0000 5807.0315 5835.7413 49881.6000 5807.0315 5835.7413 BRACKET: 1.67893e-05 0.0232829 -17.5602 258.012 2738.68 ENERGY: 879 343.0486 1039.4409 658.3619 5.5923 -9242.7588 321.7173 0.0000 0.0000 0.0000 -6874.5978 0.0000 -6874.5978 -6874.5978 0.0000 5807.1226 5835.6067 49881.6000 5807.1226 5835.6067 BRACKET: 1.67893e-06 0.000352036 -17.5602 171.209 258.012 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 343.0440 1039.4399 658.3619 5.5922 -9242.7523 321.7165 0.0000 0.0000 0.0000 -6874.5978 0.0000 -6874.5978 -6874.5978 0.0000 5807.1582 5835.5543 49881.6000 5807.1582 5835.5543 BRACKET: 1.15011e-06 0.000388699 -17.5602 137.351 171.209 ENERGY: 881 343.0413 1039.4393 658.3619 5.5922 -9242.7485 321.7161 0.0000 0.0000 0.0000 -6874.5978 0.0000 -6874.5978 -6874.5978 0.0000 5807.1786 5835.5244 49881.6000 5807.1786 5835.5244 BRACKET: 9.43836e-07 0.000425305 -17.5602 117.977 137.351 ENERGY: 882 343.0394 1039.4389 658.3619 5.5922 -9242.7459 321.7157 0.0000 0.0000 0.0000 -6874.5978 0.0000 -6874.5978 -6874.5978 0.0000 5807.1928 5835.5033 49881.6000 5807.1928 5835.5033 BRACKET: 2.00608e-07 3.66061e-05 104.423 117.977 137.351 ENERGY: 883 343.0409 1039.4392 658.3619 5.5922 -9242.7480 321.7160 0.0000 0.0000 0.0000 -6874.5978 0.0000 -6874.5978 -6874.5978 0.0000 5807.1813 5835.5204 49881.6000 5807.1813 5835.5204 BRACKET: 1.33872e-07 3.66061e-05 115.377 117.977 137.351 ENERGY: 884 343.0412 1039.4392 658.3619 5.5922 -9242.7484 321.7160 0.0000 0.0000 0.0000 -6874.5978 0.0000 -6874.5978 -6874.5978 0.0000 5807.1793 5835.5233 49881.6000 5807.1793 5835.5233 BRACKET: 1.22292e-07 3.66061e-05 117.277 117.977 137.351 ENERGY: 885 343.0413 1039.4393 658.3619 5.5922 -9242.7485 321.7161 0.0000 0.0000 0.0000 -6874.5978 0.0000 -6874.5978 -6874.5978 0.0000 5807.1787 5835.5243 49881.6000 5807.1787 5835.5243 BRACKET: 1.18454e-07 3.66061e-05 117.908 117.977 137.351 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 8.02038 ENERGY: 886 340.6903 1035.3634 657.9885 5.6644 -9247.0612 321.6485 0.0000 0.0000 0.0000 -6885.7061 0.0000 -6885.7061 -6885.7061 0.0000 5780.1764 5854.9898 49881.6000 5780.1764 5854.9898 ENERGY: 887 340.3588 1033.2520 657.7976 5.7398 -9251.3946 321.9948 0.0000 0.0000 0.0000 -6892.2516 0.0000 -6892.2516 -6892.2516 0.0000 5744.3066 5879.9227 49881.6000 5744.3066 5879.9227 ENERGY: 888 345.7966 1034.9216 657.9600 5.8999 -9260.1128 323.9355 0.0000 0.0000 0.0000 -6891.5991 0.0000 -6891.5991 -6891.5991 0.0000 5646.4595 5946.7140 49881.6000 5646.4595 5946.7140 BRACKET: 0.000500805 6.54548 -52884.3 -25510.7 29466.9 ENERGY: 889 341.8686 1033.0504 657.7830 5.8126 -9255.4359 322.6886 0.0000 0.0000 0.0000 -6894.2326 0.0000 -6894.2326 -6894.2326 0.0000 5703.1735 5908.1130 49881.6000 5703.1735 5908.1130 BRACKET: 0.00033387 2.63348 -25510.7 -21.9275 29466.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 342.1558 1033.1361 657.7914 5.8212 -9255.9032 322.7917 0.0000 0.0000 0.0000 -6894.2069 0.0000 -6894.2069 -6894.2069 0.0000 5697.9449 5911.6750 49881.6000 5697.9449 5911.6750 BRACKET: 0.000172938 1.98101 -25510.7 -21.9275 2922.02 ENERGY: 891 341.8963 1033.0580 657.7838 5.8135 -9255.4824 322.6987 0.0000 0.0000 0.0000 -6894.2322 0.0000 -6894.2322 -6894.2322 0.0000 5702.6574 5908.4684 49881.6000 5702.6574 5908.4684 BRACKET: 0.000156845 1.98101 -25510.7 -21.9275 272.404 ENERGY: 892 341.8714 1033.0511 657.7831 5.8127 -9255.4405 322.6896 0.0000 0.0000 0.0000 -6894.2325 0.0000 -6894.2325 -6894.2325 0.0000 5703.1228 5908.1492 49881.6000 5703.1228 5908.1492 BRACKET: 0.000155236 1.98101 -25510.7 -21.9275 7.49338 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.74283 ENERGY: 893 338.7597 1028.9102 657.2933 5.9149 -9258.5678 322.6950 0.0000 0.0000 0.0000 -6904.9947 0.0000 -6904.9947 -6904.9947 0.0000 5655.3603 5883.2450 49881.6000 5655.3603 5883.2450 ENERGY: 894 337.7676 1026.5693 656.9349 6.0255 -9261.7186 323.0918 0.0000 0.0000 0.0000 -6911.3295 0.0000 -6911.3295 -6911.3295 0.0000 5599.1544 5863.9299 49881.6000 5599.1544 5863.9299 ENERGY: 895 342.1534 1027.2911 656.6119 6.2721 -9268.0759 325.0659 0.0000 0.0000 0.0000 -6910.6815 0.0000 -6910.6815 -6910.6815 0.0000 5461.6600 5842.3477 49881.6000 5461.6600 5842.3477 BRACKET: 0.000502901 6.3348 -51002.6 -24556.2 28460.1 ENERGY: 896 338.7431 1026.0077 656.7199 6.1357 -9264.6575 323.8105 0.0000 0.0000 0.0000 -6913.2406 0.0000 -6913.2406 -6913.2406 0.0000 5539.5853 5851.1001 49881.6000 5539.5853 5851.1001 BRACKET: 0.000335267 2.55913 -24556.2 -8.29217 28460.1 ENERGY: 897 338.9739 1026.0427 656.7023 6.1489 -9264.9978 323.9155 0.0000 0.0000 0.0000 -6913.2145 0.0000 -6913.2145 -6913.2145 0.0000 5532.2352 5849.9391 49881.6000 5532.2352 5849.9391 BRACKET: 0.000173388 1.91107 -24556.2 -8.29217 2835.51 ENERGY: 898 338.7651 1026.0103 656.7181 6.1370 -9264.6915 323.8208 0.0000 0.0000 0.0000 -6913.2403 0.0000 -6913.2403 -6913.2403 0.0000 5538.8542 5850.9806 49881.6000 5538.8542 5850.9806 BRACKET: 0.0001572 1.91107 -24556.2 -8.29217 276.057 ENERGY: 899 338.7453 1026.0080 656.7198 6.1358 -9264.6609 323.8115 0.0000 0.0000 0.0000 -6913.2406 0.0000 -6913.2406 -6913.2406 0.0000 5539.5122 5851.0882 49881.6000 5539.5122 5851.0882 BRACKET: 0.000155581 1.91107 -24556.2 -8.29217 20.1429 TIMING: 900 CPU: 343.211, 0.286094/step Wall: 343.211, 0.286094/step, 0.00794705 hours remaining, 26049 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 338.7433 1026.0077 656.7199 6.1357 -9264.6578 323.8106 0.0000 0.0000 0.0000 -6913.2406 0.0000 -6913.2406 -6913.2406 0.0000 5539.5779 5851.0989 49881.6000 5539.5779 5851.0989 BRACKET: 0.000155419 1.91107 -24556.2 -8.29217 -5.44819 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.50502 WRITING COORDINATES TO DCD FILE AT STEP 900 ENERGY: 901 335.9865 1021.7922 655.9579 6.2417 -9267.4633 323.8299 0.0000 0.0000 0.0000 -6923.6552 0.0000 -6923.6552 -6923.6552 0.0000 5471.4609 5778.2450 49881.6000 5471.4609 5778.2450 ENERGY: 902 335.2946 1019.3657 655.3309 6.3594 -9270.2928 324.2283 0.0000 0.0000 0.0000 -6929.7140 0.0000 -6929.7140 -6929.7140 0.0000 5394.9369 5710.7436 49881.6000 5394.9369 5710.7436 ENERGY: 903 340.1187 1019.8805 654.4802 6.6300 -9276.0113 326.1699 0.0000 0.0000 0.0000 -6928.7320 0.0000 -6928.7320 -6928.7320 0.0000 5216.8612 5592.0192 49881.6000 5216.8612 5592.0192 BRACKET: 0.000503456 6.0588 -49086.3 -23101.9 28983.2 ENERGY: 904 336.4124 1018.7107 654.8871 6.4737 -9272.8199 324.9009 0.0000 0.0000 0.0000 -6931.4350 0.0000 -6931.4350 -6931.4350 0.0000 5320.0516 5655.3983 49881.6000 5320.0516 5655.3983 BRACKET: 0.000335637 2.70293 -23101.9 -10.4902 28983.2 ENERGY: 905 336.6675 1018.7281 654.8390 6.4887 -9273.1375 325.0064 0.0000 0.0000 0.0000 -6931.4078 0.0000 -6931.4078 -6931.4078 0.0000 5310.1990 5648.7604 49881.6000 5310.1990 5648.7604 BRACKET: 0.000167623 1.72098 -23101.9 -10.4902 2885.94 ENERGY: 906 336.4368 1018.7115 654.8822 6.4752 -9272.8516 324.9112 0.0000 0.0000 0.0000 -6931.4346 0.0000 -6931.4346 -6931.4346 0.0000 5319.0716 5654.7321 49881.6000 5319.0716 5654.7321 BRACKET: 0.000150822 1.72098 -23101.9 -10.4902 279.129 ENERGY: 907 336.4148 1018.7108 654.8866 6.4739 -9272.8231 324.9019 0.0000 0.0000 0.0000 -6931.4350 0.0000 -6931.4350 -6931.4350 0.0000 5319.9536 5655.3316 49881.6000 5319.9536 5655.3316 BRACKET: 0.000149142 1.72098 -23101.9 -10.4902 18.4709 ENERGY: 908 336.4127 1018.7108 654.8871 6.4737 -9272.8202 324.9010 0.0000 0.0000 0.0000 -6931.4350 0.0000 -6931.4350 -6931.4350 0.0000 5320.0418 5655.3916 49881.6000 5320.0418 5655.3916 BRACKET: 0.000148974 1.72098 -23101.9 -10.4902 -7.59462 ENERGY: 909 336.4124 1018.7107 654.8871 6.4737 -9272.8199 324.9009 0.0000 0.0000 0.0000 -6931.4350 0.0000 -6931.4350 -6931.4350 0.0000 5320.0505 5655.3976 49881.6000 5320.0505 5655.3976 BRACKET: 0.000148957 1.72098 -23101.9 -10.4902 -10.2014 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 336.4124 1018.7107 654.8871 6.4737 -9272.8199 324.9009 0.0000 0.0000 0.0000 -6931.4350 0.0000 -6931.4350 -6931.4350 0.0000 5320.0515 5655.3982 49881.6000 5320.0515 5655.3982 BRACKET: 0.000148955 1.72098 -23101.9 -10.4902 -10.4616 ENERGY: 911 336.4124 1018.7107 654.8871 6.4737 -9272.8199 324.9009 0.0000 0.0000 0.0000 -6931.4350 0.0000 -6931.4350 -6931.4350 0.0000 5320.0516 5655.3983 49881.6000 5320.0516 5655.3983 BRACKET: 0.000148955 1.72098 -23101.9 -10.4902 -10.4874 ENERGY: 912 336.4124 1018.7107 654.8871 6.4737 -9272.8199 324.9009 0.0000 0.0000 0.0000 -6931.4350 0.0000 -6931.4350 -6931.4350 0.0000 5320.0516 5655.3983 49881.6000 5320.0516 5655.3983 BRACKET: 0.000148955 1.72098 -23101.9 -10.4902 -10.4901 ENERGY: 913 336.4124 1018.7107 654.8871 6.4737 -9272.8199 324.9009 0.0000 0.0000 0.0000 -6931.4350 0.0000 -6931.4350 -6931.4350 0.0000 5320.0516 5655.3983 49881.6000 5320.0516 5655.3983 BRACKET: 0.000148955 1.72098 -23101.9 -10.4902 -10.4902 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.14308 ENERGY: 914 334.4288 1014.9263 654.1166 6.5369 -9276.3804 324.9452 0.0000 0.0000 0.0000 -6941.4266 0.0000 -6941.4266 -6941.4266 0.0000 5249.3593 5571.7540 49881.6000 5249.3593 5571.7540 ENERGY: 915 334.3364 1012.9707 653.5141 6.6094 -9279.9631 325.3491 0.0000 0.0000 0.0000 -6947.1833 0.0000 -6947.1833 -6947.1833 0.0000 5169.1654 5491.7906 49881.6000 5169.1654 5491.7906 ENERGY: 916 339.8563 1014.5416 652.8127 6.7828 -9287.1908 327.2422 0.0000 0.0000 0.0000 -6945.9552 0.0000 -6945.9552 -6945.9552 0.0000 4987.0435 5349.7097 49881.6000 4987.0435 5349.7097 BRACKET: 0.000508528 5.75662 -46464.4 -21458.6 28722.8 ENERGY: 917 335.7640 1012.7484 653.1320 6.6790 -9283.0447 325.9813 0.0000 0.0000 0.0000 -6948.7400 0.0000 -6948.7400 -6948.7400 0.0000 5095.2741 5428.5664 49881.6000 5095.2741 5428.5664 BRACKET: 0.000339019 2.78478 -21458.6 -23.5486 28722.8 ENERGY: 918 336.0607 1012.8201 653.0902 6.6888 -9283.4575 326.0860 0.0000 0.0000 0.0000 -6948.7118 0.0000 -6948.7118 -6948.7118 0.0000 5084.9412 5420.3925 49881.6000 5084.9412 5420.3925 BRACKET: 0.000164427 1.55673 -21458.6 -23.5486 2846.96 ENERGY: 919 335.7926 1012.7545 653.1277 6.6799 -9283.0859 325.9915 0.0000 0.0000 0.0000 -6948.7397 0.0000 -6948.7397 -6948.7397 0.0000 5094.2461 5427.7464 49881.6000 5094.2461 5427.7464 BRACKET: 0.000146968 1.55673 -21458.6 -23.5486 263.454 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 335.7669 1012.7490 653.1315 6.6791 -9283.0489 325.9823 0.0000 0.0000 0.0000 -6948.7401 0.0000 -6948.7401 -6948.7401 0.0000 5095.1701 5428.4831 49881.6000 5095.1701 5428.4831 BRACKET: 1.93991e-06 0.000446344 -23.5486 5.1469 263.454 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.8694 ENERGY: 921 334.5703 1009.5016 652.6250 6.6641 -9287.7206 325.9880 0.0000 0.0000 0.0000 -6958.3716 0.0000 -6958.3716 -6958.3716 0.0000 5055.3723 5387.2075 49881.6000 5055.3723 5387.2075 ENERGY: 922 335.2398 1008.0363 652.2667 6.6555 -9292.4132 326.3343 0.0000 0.0000 0.0000 -6963.8805 0.0000 -6963.8805 -6963.8805 0.0000 5007.8124 5350.8790 49881.6000 5007.8124 5350.8790 ENERGY: 923 342.1997 1010.4471 651.9952 6.6577 -9301.8692 328.0561 0.0000 0.0000 0.0000 -6962.5135 0.0000 -6962.5135 -6962.5135 0.0000 4889.3532 5293.0455 49881.6000 4889.3532 5293.0455 BRACKET: 0.000510617 5.50886 -44489.9 -20256.8 28344.6 ENERGY: 924 337.2308 1008.1768 652.0813 6.6533 -9296.3480 326.8853 0.0000 0.0000 0.0000 -6965.3206 0.0000 -6965.3206 -6965.3206 0.0000 4962.2147 5324.3900 49881.6000 4962.2147 5324.3900 BRACKET: 0.000340411 2.80712 -20256.8 -2.12861 28344.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.56738 ENERGY: 925 336.8718 1004.9726 651.7740 6.5697 -9301.4353 326.6659 0.0000 0.0000 0.0000 -6974.5812 0.0000 -6974.5812 -6974.5812 0.0000 4979.9827 5350.8974 49881.6000 4979.9827 5350.8974 ENERGY: 926 338.4138 1003.4491 651.5770 6.4915 -9306.5398 326.7710 0.0000 0.0000 0.0000 -6979.8373 0.0000 -6979.8373 -6979.8373 0.0000 4990.4364 5382.1283 49881.6000 4990.4364 5382.1283 ENERGY: 927 347.2054 1005.4424 651.5150 6.3510 -9316.8009 327.9603 0.0000 0.0000 0.0000 -6978.3270 0.0000 -6978.3270 -6978.3270 0.0000 4989.4753 5458.8509 49881.6000 4989.4753 5458.8509 BRACKET: 0.000514339 5.2561 -42327.1 -18974.1 27793.2 ENERGY: 928 341.0633 1003.4478 651.4984 6.4319 -9310.6933 327.0958 0.0000 0.0000 0.0000 -6981.1560 0.0000 -6981.1560 -6981.1560 0.0000 4993.5681 5410.9745 49881.6000 4993.5681 5410.9745 BRACKET: 0.000342893 2.82906 -18974.1 -8.95113 27793.2 ENERGY: 929 341.5565 1003.5405 651.4930 6.4235 -9311.3030 327.1614 0.0000 0.0000 0.0000 -6981.1281 0.0000 -6981.1281 -6981.1281 0.0000 4993.6236 5415.4614 49881.6000 4993.6236 5415.4614 BRACKET: 0.00015952 1.31871 -18974.1 -8.95113 2769.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 341.1114 1003.4560 651.4978 6.4311 -9310.7542 327.1022 0.0000 0.0000 0.0000 -6981.1557 0.0000 -6981.1557 -6981.1557 0.0000 4993.5793 5411.4211 49881.6000 4993.5793 5411.4211 BRACKET: 0.000141182 1.31871 -18974.1 -8.95113 268.889 ENERGY: 931 341.0681 1003.4486 651.4983 6.4318 -9310.6994 327.0965 0.0000 0.0000 0.0000 -6981.1560 0.0000 -6981.1560 -6981.1560 0.0000 4993.5692 5411.0191 49881.6000 4993.5692 5411.0191 BRACKET: 2.03748e-06 0.000331555 -8.95113 18.8306 268.889 ENERGY: 932 341.0673 1003.4484 651.4983 6.4318 -9310.6983 327.0963 0.0000 0.0000 0.0000 -6981.1560 0.0000 -6981.1560 -6981.1560 0.0000 4993.5691 5411.0114 49881.6000 4993.5691 5411.0114 BRACKET: 2.03748e-07 1.4104e-05 -8.95113 14.009 18.8306 ENERGY: 933 341.0669 1003.4484 651.4984 6.4319 -9310.6978 327.0963 0.0000 0.0000 0.0000 -6981.1560 0.0000 -6981.1560 -6981.1560 0.0000 4993.5690 5411.0077 49881.6000 4993.5690 5411.0077 BRACKET: 5.21977e-08 1.16263e-05 11.714 14.009 18.8306 ENERGY: 934 341.0673 1003.4484 651.4983 6.4318 -9310.6983 327.0963 0.0000 0.0000 0.0000 -6981.1560 0.0000 -6981.1560 -6981.1560 0.0000 4993.5691 5411.0110 49881.6000 4993.5691 5411.0110 BRACKET: 3.70427e-08 1.26234e-05 13.7798 14.009 18.8306 ENERGY: 935 341.0673 1003.4484 651.4983 6.4318 -9310.6983 327.0963 0.0000 0.0000 0.0000 -6981.1560 0.0000 -6981.1560 -6981.1560 0.0000 4993.5691 5411.0113 49881.6000 4993.5691 5411.0113 BRACKET: 3.55272e-08 6.88656e-06 13.9861 14.009 18.8306 ENERGY: 936 341.0673 1003.4484 651.4983 6.4318 -9310.6983 327.0963 0.0000 0.0000 0.0000 -6981.1560 0.0000 -6981.1560 -6981.1560 0.0000 4993.5691 5411.0114 49881.6000 4993.5691 5411.0114 BRACKET: 3.53756e-08 6.88656e-06 14.0069 14.009 18.8306 ENERGY: 937 341.0673 1003.4484 651.4983 6.4318 -9310.6983 327.0963 0.0000 0.0000 0.0000 -6981.1560 0.0000 -6981.1560 -6981.1560 0.0000 4993.5691 5411.0114 49881.6000 4993.5691 5411.0114 BRACKET: 3.53605e-08 6.88656e-06 14.0089 14.009 18.8306 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.4534 ENERGY: 938 340.7958 1000.0357 651.2645 6.3239 -9315.2087 326.4976 0.0000 0.0000 0.0000 -6990.2912 0.0000 -6990.2912 -6990.2912 0.0000 5062.0360 5477.1072 49881.6000 5062.0360 5477.1072 ENERGY: 939 342.2431 998.2030 651.1368 6.2205 -9319.7317 326.2185 0.0000 0.0000 0.0000 -6995.7097 0.0000 -6995.7097 -6995.7097 0.0000 5123.7131 5547.9031 49881.6000 5123.7131 5547.9031 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 350.2998 999.2769 651.2009 6.0273 -9328.8171 326.6220 0.0000 0.0000 0.0000 -6995.3902 0.0000 -6995.3902 -6995.3902 0.0000 5226.4205 5703.3328 49881.6000 5226.4205 5703.3328 BRACKET: 0.000510944 5.41853 -42724.3 -20910.5 22772.8 ENERGY: 941 345.2390 997.9285 651.1143 6.1258 -9324.0708 326.2514 0.0000 0.0000 0.0000 -6997.4119 0.0000 -6997.4119 -6997.4119 0.0000 5176.3150 5619.9946 49881.6000 5176.3150 5619.9946 BRACKET: 0.000340629 2.0217 -20910.5 -19.2089 22772.8 ENERGY: 942 345.6607 997.9860 651.1178 6.1157 -9324.5450 326.2727 0.0000 0.0000 0.0000 -6997.3922 0.0000 -6997.3922 -6997.3922 0.0000 5181.6608 5628.1004 49881.6000 5181.6608 5628.1004 BRACKET: 0.000180765 1.70216 -20910.5 -19.2089 2258.55 ENERGY: 943 345.2803 997.9335 651.1146 6.1247 -9324.1182 326.2533 0.0000 0.0000 0.0000 -6997.4117 0.0000 -6997.4117 -6997.4117 0.0000 5176.8529 5620.8029 49881.6000 5176.8529 5620.8029 BRACKET: 0.000164778 1.70216 -20910.5 -19.2089 208.556 ENERGY: 944 345.2431 997.9290 651.1144 6.1257 -9324.0755 326.2515 0.0000 0.0000 0.0000 -6997.4119 0.0000 -6997.4119 -6997.4119 0.0000 5176.3688 5620.0754 49881.6000 5176.3688 5620.0754 BRACKET: 0.00016318 1.70216 -20910.5 -19.2089 3.56844 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.86798 ENERGY: 945 343.8030 994.7570 650.9262 6.0309 -9327.6883 325.3900 0.0000 0.0000 0.0000 -7006.7812 0.0000 -7006.7812 -7006.7812 0.0000 5260.0718 5670.8036 49881.6000 5260.0718 5670.8036 ENERGY: 946 344.0031 993.1491 650.8443 5.9398 -9331.3141 324.8661 0.0000 0.0000 0.0000 -7012.5116 0.0000 -7012.5116 -7012.5116 0.0000 5334.9748 5724.6096 49881.6000 5334.9748 5724.6096 ENERGY: 947 349.3356 994.6232 651.0006 5.7688 -9338.6060 324.8325 0.0000 0.0000 0.0000 -7013.0453 0.0000 -7013.0453 -7013.0453 0.0000 5467.0170 5850.0968 49881.6000 5467.0170 5850.0968 ENERGY: 948 379.9059 1016.3128 652.5989 5.4711 -9353.3254 328.8453 0.0000 0.0000 0.0000 -6970.1914 0.0000 -6970.1914 -6970.1914 0.0000 5613.2950 6125.9654 49881.6000 5613.2950 6125.9654 BRACKET: 0.000977563 42.8539 -23997.9 20766.2 110930 ENERGY: 949 346.0452 993.1628 650.8750 5.8462 -9335.2218 324.6798 0.0000 0.0000 0.0000 -7014.6128 0.0000 -7014.6128 -7014.6128 0.0000 5380.7111 5760.9199 49881.6000 5380.7111 5760.9199 BRACKET: 0.000325854 2.10115 -23997.9 4.47306 20766.2 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.95821 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 342.4186 989.6871 650.5209 5.7239 -9341.0595 323.3571 0.0000 0.0000 0.0000 -7029.3519 0.0000 -7029.3519 -7029.3519 0.0000 5489.0120 5743.9488 49881.6000 5489.0120 5743.9488 ENERGY: 951 345.9784 992.4106 650.5511 5.6148 -9346.9442 323.3866 0.0000 0.0000 0.0000 -7029.0026 0.0000 -7029.0026 -7029.0026 0.0000 5571.0560 5748.4422 49881.6000 5571.0560 5748.4422 BRACKET: 0.000640541 14.7392 -69582.1 -22469 24667 ENERGY: 952 343.2196 990.2125 650.4872 5.6702 -9343.8621 323.2023 0.0000 0.0000 0.0000 -7031.0704 0.0000 -7031.0704 -7031.0704 0.0000 5530.1969 5742.2021 49881.6000 5530.1969 5742.2021 BRACKET: 0.000320271 2.06774 -22469 -1.21784 24667 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.44034 ENERGY: 953 340.4931 987.9576 650.1555 5.6410 -9346.6737 322.6081 0.0000 0.0000 0.0000 -7039.8183 0.0000 -7039.8183 -7039.8183 0.0000 5549.4210 5675.2869 49881.6000 5549.4210 5675.2869 ENERGY: 954 339.5878 987.1578 649.9173 5.6156 -9349.4995 322.3201 0.0000 0.0000 0.0000 -7044.9010 0.0000 -7044.9010 -7044.9010 0.0000 5559.5043 5610.2659 49881.6000 5559.5043 5610.2659 ENERGY: 955 343.2272 989.9284 649.7221 5.5761 -9355.1835 322.6636 0.0000 0.0000 0.0000 -7044.0661 0.0000 -7044.0661 -7044.0661 0.0000 5559.3750 5493.0243 49881.6000 5559.3750 5493.0243 BRACKET: 0.000493053 5.08267 -42075.7 -19764.5 24849.1 ENERGY: 956 340.3044 987.6660 649.7845 5.5962 -9352.0131 322.3209 0.0000 0.0000 0.0000 -7046.3411 0.0000 -7046.3411 -7046.3411 0.0000 5562.7863 5556.2163 49881.6000 5562.7863 5556.2163 BRACKET: 0.000328702 2.27502 -19764.5 0.186395 24849.1 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.15321 ENERGY: 957 338.4902 984.9719 649.4066 5.5964 -9355.3146 322.0303 0.0000 0.0000 0.0000 -7054.8192 0.0000 -7054.8192 -7054.8192 0.0000 5547.0310 5473.1135 49881.6000 5547.0310 5473.1135 ENERGY: 958 338.3710 983.6315 649.1228 5.6008 -9358.6290 322.0247 0.0000 0.0000 0.0000 -7059.8782 0.0000 -7059.8782 -7059.8782 0.0000 5524.8489 5394.0441 49881.6000 5524.8489 5394.0441 ENERGY: 959 343.2025 985.0173 648.8393 5.6222 -9365.2971 322.8700 0.0000 0.0000 0.0000 -7059.7458 0.0000 -7059.7458 -7059.7458 0.0000 5461.1384 5247.9284 49881.6000 5461.1384 5247.9284 BRACKET: 0.000496827 5.05902 -40873.9 -20232.2 21042 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 339.8961 983.6330 648.9364 5.6092 -9361.8934 322.2963 0.0000 0.0000 0.0000 -7061.5224 0.0000 -7061.5224 -7061.5224 0.0000 5496.8029 5320.3678 49881.6000 5496.8029 5320.3678 BRACKET: 0.000331218 1.77664 -20232.2 3.21464 21042 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 6.30018 ENERGY: 961 338.9092 980.2013 648.5794 5.6385 -9365.6857 322.3044 0.0000 0.0000 0.0000 -7070.0528 0.0000 -7070.0528 -7070.0528 0.0000 5463.4934 5271.4623 49881.6000 5463.4934 5271.4623 ENERGY: 962 339.5049 978.0914 648.3178 5.6713 -9369.4903 322.6026 0.0000 0.0000 0.0000 -7075.3023 0.0000 -7075.3023 -7075.3023 0.0000 5423.9208 5226.9050 49881.6000 5423.9208 5226.9050 ENERGY: 963 345.4402 977.8458 648.0812 5.7475 -9377.1376 324.0711 0.0000 0.0000 0.0000 -7075.9518 0.0000 -7075.9518 -7075.9518 0.0000 5325.8328 5150.6746 49881.6000 5325.8328 5150.6746 ENERGY: 964 376.3413 993.3181 648.7600 5.9418 -9392.5825 330.5241 0.0000 0.0000 0.0000 -7037.6972 0.0000 -7037.6972 -7037.6972 0.0000 5044.3936 5040.2466 49881.6000 5044.3936 5040.2466 BRACKET: 0.000968566 38.2546 -22359.5 18344 100280 ENERGY: 965 341.9829 977.2998 648.1404 5.7114 -9373.6867 323.2653 0.0000 0.0000 0.0000 -7077.2870 0.0000 -7077.2870 -7077.2870 0.0000 5368.6373 5178.3779 49881.6000 5368.6373 5178.3779 BRACKET: 0.000322855 1.98471 -22359.5 -9.43784 18344 ENERGY: 966 342.2708 977.3059 648.1309 5.7149 -9374.0312 323.3352 0.0000 0.0000 0.0000 -7077.2734 0.0000 -7077.2734 -7077.2734 0.0000 5364.1119 5174.9748 49881.6000 5364.1119 5174.9748 BRACKET: 0.000191929 1.98471 -22359.5 -9.43784 1824.78 ENERGY: 967 342.0111 977.2999 648.1394 5.7118 -9373.7212 323.2722 0.0000 0.0000 0.0000 -7077.2869 0.0000 -7077.2869 -7077.2869 0.0000 5368.1869 5178.0358 49881.6000 5368.1869 5178.0358 BRACKET: 0.000178837 1.98471 -22359.5 -9.43784 173.975 ENERGY: 968 341.9857 977.2998 648.1403 5.7115 -9373.6902 323.2660 0.0000 0.0000 0.0000 -7077.2870 0.0000 -7077.2870 -7077.2870 0.0000 5368.5923 5178.3437 49881.6000 5368.5923 5178.3437 BRACKET: 1.45473e-06 0.000122717 -9.43784 8.9038 173.975 ENERGY: 969 341.9854 977.2998 648.1403 5.7115 -9373.6898 323.2659 0.0000 0.0000 0.0000 -7077.2870 0.0000 -7077.2870 -7077.2870 0.0000 5368.5968 5178.3471 49881.6000 5368.5968 5178.3471 BRACKET: 1.32381e-06 0.000122717 7.06863 8.9038 173.975 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 341.9856 977.2998 648.1403 5.7115 -9373.6901 323.2660 0.0000 0.0000 0.0000 -7077.2870 0.0000 -7077.2870 -7077.2870 0.0000 5368.5928 5178.3441 49881.6000 5368.5928 5178.3441 BRACKET: 1.31096e-06 0.000122717 8.68865 8.9038 173.975 ENERGY: 971 341.9857 977.2998 648.1403 5.7115 -9373.6902 323.2660 0.0000 0.0000 0.0000 -7077.2870 0.0000 -7077.2870 -7077.2870 0.0000 5368.5923 5178.3437 49881.6000 5368.5923 5178.3437 BRACKET: 1.7026e-09 1.30719e-05 8.68865 8.88165 8.9038 ENERGY: 972 341.9857 977.2998 648.1403 5.7115 -9373.6901 323.2660 0.0000 0.0000 0.0000 -7077.2870 0.0000 -7077.2870 -7077.2870 0.0000 5368.5924 5178.3437 49881.6000 5368.5924 5178.3437 BRACKET: 3.23493e-10 3.21796e-06 8.8627 8.88165 8.9038 ENERGY: 973 341.9857 977.2998 648.1403 5.7115 -9373.6902 323.2660 0.0000 0.0000 0.0000 -7077.2870 0.0000 -7077.2870 -7077.2870 0.0000 5368.5924 5178.3437 49881.6000 5368.5924 5178.3437 BRACKET: 1.53234e-10 7.29692e-06 8.8627 8.8798 8.88165 ENERGY: 974 341.9857 977.2998 648.1403 5.7115 -9373.6902 323.2660 0.0000 0.0000 0.0000 -7077.2870 0.0000 -7077.2870 -7077.2870 0.0000 5368.5924 5178.3437 49881.6000 5368.5924 5178.3437 BRACKET: 1.3791e-10 1.14932e-05 8.8627 8.87802 8.8798 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.47555 ENERGY: 975 341.4308 971.0912 647.5808 5.8232 -9381.0168 324.0371 0.0000 0.0000 0.0000 -7091.0538 0.0000 -7091.0538 -7091.0538 0.0000 5288.8157 5195.8441 49881.6000 5288.8157 5195.8441 ENERGY: 976 347.1122 970.3670 647.4109 5.9441 -9388.3898 326.0173 0.0000 0.0000 0.0000 -7091.5382 0.0000 -7091.5382 -7091.5382 0.0000 5177.4293 5225.2295 49881.6000 5177.4293 5225.2295 ENERGY: 977 377.4091 985.4706 648.2376 6.2128 -9403.2942 333.6488 0.0000 0.0000 0.0000 -7052.3153 0.0000 -7052.3153 -7052.3153 0.0000 4887.2082 5347.1732 49881.6000 4887.2082 5347.1732 BRACKET: 0.000944527 39.2229 -22679.7 19615.4 105238 ENERGY: 978 343.7001 970.0193 647.4412 5.8869 -9384.9650 324.9484 0.0000 0.0000 0.0000 -7092.9691 0.0000 -7092.9691 -7092.9691 0.0000 5229.8164 5206.9401 49881.6000 5229.8164 5206.9401 BRACKET: 0.000314842 1.91527 -22679.7 -27.3217 19615.4 ENERGY: 979 343.9807 970.0008 647.4344 5.8925 -9385.3063 325.0435 0.0000 0.0000 0.0000 -7092.9543 0.0000 -7092.9543 -7092.9543 0.0000 5224.8354 5208.6057 49881.6000 5224.8354 5208.6057 BRACKET: 0.000183468 1.91527 -22679.7 -27.3217 1934.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 343.7276 970.0169 647.4405 5.8875 -9384.9992 324.9578 0.0000 0.0000 0.0000 -7092.9690 0.0000 -7092.9690 -7092.9690 0.0000 5229.3200 5207.1041 49881.6000 5229.3200 5207.1041 BRACKET: 0.00017033 1.91527 -22679.7 -27.3217 168.801 ENERGY: 981 343.7038 970.0189 647.4411 5.8870 -9384.9696 324.9497 0.0000 0.0000 0.0000 -7092.9691 0.0000 -7092.9691 -7092.9691 0.0000 5229.7493 5206.9621 49881.6000 5229.7493 5206.9621 BRACKET: 0.000169068 1.91527 -22679.7 -27.3217 -0.83482 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.2331 ENERGY: 982 341.4518 964.5203 646.7686 6.0263 -9390.6234 325.8037 0.0000 0.0000 0.0000 -7106.0527 0.0000 -7106.0527 -7106.0527 0.0000 5161.1839 5291.3430 49881.6000 5161.1839 5291.3430 ENERGY: 983 345.6115 964.5313 646.4527 6.1781 -9396.3296 327.8406 0.0000 0.0000 0.0000 -7105.7153 0.0000 -7105.7153 -7105.7153 0.0000 5066.1181 5391.1554 49881.6000 5066.1181 5391.1554 BRACKET: 0.000634534 13.0836 -62331 -20139.8 22341.8 ENERGY: 984 342.6237 963.8376 646.5741 6.0968 -9393.3291 326.6229 0.0000 0.0000 0.0000 -7107.5740 0.0000 -7107.5740 -7107.5740 0.0000 5119.3237 5336.8018 49881.6000 5119.3237 5336.8018 BRACKET: 0.000317267 1.85872 -20139.8 -5.95422 22341.8 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 5.80813 ENERGY: 985 340.0362 960.9934 646.0453 6.1662 -9395.3661 326.7592 0.0000 0.0000 0.0000 -7115.3658 0.0000 -7115.3658 -7115.3658 0.0000 5092.0800 5362.5718 49881.6000 5092.0800 5362.5718 ENERGY: 986 339.0346 959.4523 645.6064 6.2417 -9397.4133 327.1750 0.0000 0.0000 0.0000 -7119.9033 0.0000 -7119.9033 -7119.9033 0.0000 5058.5393 5391.8511 49881.6000 5058.5393 5391.8511 ENERGY: 987 341.8137 960.2834 645.0008 6.4111 -9401.5421 328.8508 0.0000 0.0000 0.0000 -7119.1824 0.0000 -7119.1824 -7119.1824 0.0000 4973.0368 5461.4406 49881.6000 4973.0368 5461.4406 BRACKET: 0.000486366 4.53748 -38032.2 -17933.5 22446.8 ENERGY: 988 339.4813 959.1775 645.2921 6.3140 -9399.2426 327.7810 0.0000 0.0000 0.0000 -7121.1968 0.0000 -7121.1968 -7121.1968 0.0000 5024.4450 5421.8977 49881.6000 5024.4450 5421.8977 BRACKET: 0.000324244 2.01444 -17933.5 -3.59662 22446.8 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 5.52438 ENERGY: 989 337.0964 956.7264 644.7076 6.3705 -9401.2763 327.7013 0.0000 0.0000 0.0000 -7128.6740 0.0000 -7128.6740 -7128.6740 0.0000 4992.7290 5400.3205 49881.6000 4992.7290 5400.3205 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 336.2347 955.5321 644.2320 6.4343 -9403.3153 327.8916 0.0000 0.0000 0.0000 -7132.9905 0.0000 -7132.9905 -7132.9905 0.0000 4954.9798 5382.0480 49881.6000 4954.9798 5382.0480 ENERGY: 991 339.0896 956.9164 643.6098 6.5843 -9407.4348 329.0883 0.0000 0.0000 0.0000 -7132.1465 0.0000 -7132.1465 -7132.1465 0.0000 4861.4416 5355.5077 49881.6000 4861.4416 5355.5077 BRACKET: 0.000491429 4.31644 -35996.9 -16725.8 21921.5 ENERGY: 992 336.7213 955.5140 643.9084 6.4957 -9405.0958 328.2760 0.0000 0.0000 0.0000 -7134.1805 0.0000 -7134.1805 -7134.1805 0.0000 4917.3785 5368.8813 49881.6000 4917.3785 5368.8813 BRACKET: 0.000327619 2.034 -16725.8 -1.0967 21921.5 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 5.34769 ENERGY: 993 335.2692 953.2252 643.4558 6.5151 -9407.8825 327.9620 0.0000 0.0000 0.0000 -7141.4553 0.0000 -7141.4553 -7141.4553 0.0000 4882.6428 5307.0334 49881.6000 4882.6428 5307.0334 ENERGY: 994 335.2269 952.1746 643.1067 6.5401 -9410.6817 327.9115 0.0000 0.0000 0.0000 -7145.7220 0.0000 -7145.7220 -7145.7220 0.0000 4836.3774 5242.6377 49881.6000 4836.3774 5242.6377 ENERGY: 995 339.3707 953.7906 642.7200 6.6068 -9416.3178 328.6083 0.0000 0.0000 0.0000 -7145.2214 0.0000 -7145.2214 -7145.2214 0.0000 4730.2329 5127.2007 49881.6000 4730.2329 5127.2007 BRACKET: 0.000492398 4.26673 -35158.3 -16830.6 19880.7 ENERGY: 996 336.4266 952.3000 642.8779 6.5679 -9413.2576 328.0983 0.0000 0.0000 0.0000 -7146.9870 0.0000 -7146.9870 -7146.9870 0.0000 4785.3007 5182.8368 49881.6000 4785.3007 5182.8368 BRACKET: 0.000328265 1.76562 -16830.6 -11.5896 19880.7 ENERGY: 997 336.6465 952.3836 642.8566 6.5715 -9413.5632 328.1352 0.0000 0.0000 0.0000 -7146.9698 0.0000 -7146.9698 -7146.9698 0.0000 4780.0842 5177.0885 49881.6000 4780.0842 5177.0885 BRACKET: 0.000168272 1.26496 -16830.6 -11.5896 1976.29 ENERGY: 998 336.4478 952.3077 642.8757 6.5683 -9413.2881 328.1018 0.0000 0.0000 0.0000 -7146.9868 0.0000 -7146.9868 -7146.9868 0.0000 4784.7824 5182.2606 49881.6000 4784.7824 5182.2606 BRACKET: 0.000152273 1.26496 -16830.6 -11.5896 187.186 ENERGY: 999 336.4287 952.3007 642.8776 6.5679 -9413.2606 328.0986 0.0000 0.0000 0.0000 -7146.9870 0.0000 -7146.9870 -7146.9870 0.0000 4785.2489 5182.7792 49881.6000 4785.2489 5182.7792 BRACKET: 1.7777e-06 0.000161394 -11.5896 8.28877 187.186 TIMING: 1000 CPU: 371.969, 0.287578/step Wall: 371.969, 0.287578/step, 0 hours remaining, 26073 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 336.4287 952.3007 642.8776 6.5679 -9413.2606 328.0986 0.0000 0.0000 0.0000 -7146.9870 0.0000 -7146.9870 -7146.9870 0.0000 4785.2489 5182.7792 49881.6000 4785.2489 5182.7792 WRITING COORDINATES TO DCD FILE AT STEP 1000 TCL: Writing to files with basename min_fix. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1000 WRITING COORDINATES TO OUTPUT FILE AT STEP 1000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 1000 TCL: Setting parameter fixedAtoms to off TCL: Minimizing for 1000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 336.4287 952.3007 642.8776 6.5679 -9413.2606 328.0986 0.0000 0.0000 0.0000 -7146.9870 0.0000 -7146.9870 -7146.9870 0.0000 4254.6185 4658.2100 49881.6000 4254.6185 4658.2100 INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 15.0141 ENERGY: 1001 336.3724 952.2283 642.8760 6.5655 -9413.2662 328.0870 0.0000 0.0000 0.0000 -7147.1370 0.0000 -7147.1370 -7147.1370 0.0000 4254.6744 4658.0152 49881.6000 4254.6744 4658.0152 ENERGY: 1002 336.3162 952.1560 642.8744 6.5631 -9413.2718 328.0753 0.0000 0.0000 0.0000 -7147.2869 0.0000 -7147.2869 -7147.2869 0.0000 4254.7302 4657.8203 49881.6000 4254.7302 4657.8203 ENERGY: 1003 336.2042 952.0114 642.8711 6.5582 -9413.2830 328.0520 0.0000 0.0000 0.0000 -7147.5860 0.0000 -7147.5860 -7147.5860 0.0000 4254.8412 4657.4303 49881.6000 4254.8412 4657.4303 ENERGY: 1004 335.9815 951.7231 642.8646 6.5485 -9413.3053 328.0055 0.0000 0.0000 0.0000 -7148.1821 0.0000 -7148.1821 -7148.1821 0.0000 4255.0615 4656.6496 49881.6000 4255.0615 4656.6496 ENERGY: 1005 335.5420 951.1492 642.8518 6.5295 -9413.3500 327.9124 0.0000 0.0000 0.0000 -7149.3652 0.0000 -7149.3652 -7149.3652 0.0000 4255.4957 4655.0862 49881.6000 4255.4957 4655.0862 ENERGY: 1006 334.6857 950.0132 642.8264 6.4922 -9413.4395 327.7267 0.0000 0.0000 0.0000 -7151.6953 0.0000 -7151.6953 -7151.6953 0.0000 4256.3359 4651.9480 49881.6000 4256.3359 4651.9480 ENERGY: 1007 333.0644 947.7874 642.7772 6.4211 -9413.6181 327.3567 0.0001 0.0000 0.0000 -7156.2110 0.0000 -7156.2110 -7156.2110 0.0000 4257.9082 4645.6317 49881.6000 4257.9082 4645.6317 ENERGY: 1008 330.1861 943.5219 642.6852 6.2935 -9413.9762 326.6229 0.0005 0.0000 0.0000 -7164.6661 0.0000 -7164.6661 -7164.6661 0.0000 4306.2664 4678.4847 49881.6000 4306.2664 4678.4847 ENERGY: 1009 325.8808 935.7391 642.5262 6.0968 -9414.6937 325.1793 0.0021 0.0000 0.0000 -7179.2693 0.0000 -7179.2693 -7179.2693 0.0000 4308.5921 4650.8872 49881.6000 4308.5921 4650.8872 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 323.0307 923.1990 642.3099 5.9474 -9416.1313 322.3871 0.0086 0.0000 0.0000 -7199.2486 0.0000 -7199.2486 -7199.2486 0.0000 4306.2316 4593.0179 49881.6000 4306.2316 4593.0179 ENERGY: 1011 340.0130 910.4693 642.2940 6.7005 -9419.0252 317.1728 0.0344 0.0000 0.0000 -7202.3413 0.0000 -7202.3413 -7202.3413 0.0000 4298.0600 4491.1051 49881.6000 4298.0600 4491.1051 ENERGY: 1012 461.8547 936.1648 644.0471 13.0915 -9424.8739 308.1606 0.1375 0.0000 0.0000 -7061.4176 0.0000 -7061.4176 -7061.4176 0.0000 4135.7338 4209.8063 49881.6000 4135.7338 4209.8063 BRACKET: 0.001536 140.924 -54030.7 41924.2 233137 ENERGY: 1013 328.9065 913.9830 642.2313 6.1910 -9417.7580 319.3918 0.0210 0.0000 0.0000 -7207.0333 0.0000 -7207.0333 -7207.0333 0.0000 4321.9775 4553.1642 49881.6000 4321.9775 4553.1642 BRACKET: 0.000512 7.78475 -54030.7 11.2832 41924.2 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 7.70755 ENERGY: 1014 328.7531 913.8441 642.2274 6.1836 -9417.7525 319.3826 0.0210 0.0000 0.0000 -7207.3407 0.0000 -7207.3407 -7207.3407 0.0000 4324.1904 4553.8938 49881.6000 4324.1904 4553.8938 ENERGY: 1015 328.6011 913.7055 642.2235 6.1761 -9417.7470 319.3734 0.0210 0.0000 0.0000 -7207.6464 0.0000 -7207.6464 -7207.6464 0.0000 4326.4022 4554.6229 49881.6000 4326.4022 4554.6229 ENERGY: 1016 328.3011 913.4296 642.2156 6.1614 -9417.7363 319.3550 0.0209 0.0000 0.0000 -7208.2527 0.0000 -7208.2527 -7208.2527 0.0000 4330.8201 4556.0774 49881.6000 4330.8201 4556.0774 ENERGY: 1017 327.7170 912.8824 642.2000 6.1320 -9417.7141 319.3185 0.0208 0.0000 0.0000 -7209.4434 0.0000 -7209.4434 -7209.4434 0.0000 4339.6484 4558.9861 49881.6000 4339.6484 4558.9861 ENERGY: 1018 326.6126 911.8070 642.1692 6.0739 -9417.6707 319.2463 0.0207 0.0000 0.0000 -7211.7410 0.0000 -7211.7410 -7211.7410 0.0000 4357.2412 4564.7704 49881.6000 4357.2412 4564.7704 ENERGY: 1019 324.6586 909.7314 642.1090 5.9607 -9417.5842 319.1051 0.0204 0.0000 0.0000 -7215.9990 0.0000 -7215.9990 -7215.9990 0.0000 4392.1960 4576.2283 49881.6000 4392.1960 4576.2283 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 321.7705 905.8817 641.9945 5.7457 -9417.4125 318.8359 0.0199 0.0000 0.0000 -7223.1644 0.0000 -7223.1644 -7223.1644 0.0000 4461.1953 4598.7168 49881.6000 4461.1953 4598.7168 ENERGY: 1021 320.0734 899.3880 641.7888 5.3596 -9417.0775 318.3501 0.0189 0.0000 0.0000 -7232.0988 0.0000 -7232.0988 -7232.0988 0.0000 4595.4836 4641.9133 49881.6000 4595.4836 4641.9133 ENERGY: 1022 332.9930 891.2198 641.4691 4.7520 -9416.4338 317.5920 0.0177 0.0000 0.0000 -7228.3902 0.0000 -7228.3902 -7228.3902 0.0000 4849.3081 4721.2618 49881.6000 4849.3081 4721.2618 BRACKET: 0.000768 8.93441 -48951 -20843.4 35321.2 ENERGY: 1023 322.3294 895.6076 641.6560 5.1093 -9416.8348 318.0353 0.0184 0.0000 0.0000 -7234.0788 0.0000 -7234.0788 -7234.0788 0.0000 4691.9469 4672.4382 49881.6000 4691.9469 4672.4382 BRACKET: 0.000512 5.68865 -20843.4 4.44832 35321.2 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 6.2606 ENERGY: 1024 321.8622 895.3357 641.6434 5.1123 -9416.9743 317.9346 0.0187 0.0000 0.0000 -7235.0676 0.0000 -7235.0676 -7235.0676 0.0000 4684.2889 4667.6016 49881.6000 4684.2889 4667.6016 ENERGY: 1025 321.4142 895.0704 641.6308 5.1153 -9417.1141 317.8340 0.0189 0.0000 0.0000 -7236.0304 0.0000 -7236.0304 -7236.0304 0.0000 4676.6096 4662.7486 49881.6000 4676.6096 4662.7486 ENERGY: 1026 320.5758 894.5595 641.6059 5.1218 -9417.3934 317.6336 0.0195 0.0000 0.0000 -7237.8773 0.0000 -7237.8773 -7237.8773 0.0000 4661.1899 4652.9966 49881.6000 4661.1899 4652.9966 ENERGY: 1027 319.1294 893.6167 641.5570 5.1358 -9417.9521 317.2356 0.0207 0.0000 0.0000 -7241.2570 0.0000 -7241.2570 -7241.2570 0.0000 4630.1104 4633.3126 49881.6000 4630.1104 4633.3126 ENERGY: 1028 317.1561 892.0491 641.4627 5.1689 -9419.0722 316.4504 0.0231 0.0000 0.0000 -7246.7618 0.0000 -7246.7618 -7246.7618 0.0000 4566.9613 4593.1943 49881.6000 4566.9613 4593.1943 ENERGY: 1029 316.8755 890.1981 641.2883 5.2560 -9421.3241 314.9238 0.0284 0.0000 0.0000 -7252.7539 0.0000 -7252.7539 -7252.7539 0.0000 4436.6459 4509.9012 49881.6000 4436.6459 4509.9012 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 330.8757 891.7353 640.9978 5.5218 -9425.8763 312.0448 0.0409 0.0000 0.0000 -7244.6600 0.0000 -7244.6600 -7244.6600 0.0000 4160.1253 4331.2694 49881.6000 4160.1253 4331.2694 BRACKET: 0.000768 8.09385 -36477.9 -10340.2 41965 ENERGY: 1031 318.1080 889.9437 641.2246 5.2986 -9422.2189 314.3362 0.0307 0.0000 0.0000 -7253.2771 0.0000 -7253.2771 -7253.2771 0.0000 4383.6491 4475.8524 49881.6000 4383.6491 4475.8524 BRACKET: 0.000512 8.61708 -10340.2 -1.55714 41965 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 5.01724 ENERGY: 1032 317.8304 888.9555 641.1843 5.2832 -9422.3591 314.0660 0.0315 0.0000 0.0000 -7255.0084 0.0000 -7255.0084 -7255.0084 0.0000 4387.9605 4477.5199 49881.6000 4387.9605 4477.5199 ENERGY: 1033 317.5601 887.9750 641.1445 5.2682 -9422.4999 313.7970 0.0323 0.0000 0.0000 -7256.7227 0.0000 -7256.7227 -7256.7227 0.0000 4392.2461 4479.1858 49881.6000 4392.2461 4479.1858 ENERGY: 1034 317.0415 886.0373 641.0670 5.2398 -9422.7814 313.2630 0.0339 0.0000 0.0000 -7260.0990 0.0000 -7260.0990 -7260.0990 0.0000 4400.7636 4482.5356 49881.6000 4400.7636 4482.5356 ENERGY: 1035 316.0922 882.2546 640.9193 5.1886 -9423.3455 312.2102 0.0373 0.0000 0.0000 -7266.6433 0.0000 -7266.6433 -7266.6433 0.0000 4417.5527 4489.2754 49881.6000 4417.5527 4489.2754 ENERGY: 1036 314.5436 875.0613 640.6538 5.1090 -9424.4691 310.1658 0.0446 0.0000 0.0000 -7278.8911 0.0000 -7278.8911 -7278.8911 0.0000 4450.2580 4503.0315 49881.6000 4450.2580 4503.0315 ENERGY: 1037 312.8333 862.1645 640.2420 5.0414 -9426.7232 306.3221 0.0613 0.0000 0.0000 -7300.0587 0.0000 -7300.0587 -7300.0587 0.0000 4511.8706 4531.3399 49881.6000 4511.8706 4531.3399 ENERGY: 1038 314.8653 842.3517 639.8935 5.2788 -9431.2413 299.6171 0.1029 0.0000 0.0000 -7329.1320 0.0000 -7329.1320 -7329.1320 0.0000 4620.5685 4591.8124 49881.6000 4620.5685 4591.8124 ENERGY: 1039 340.0680 826.8270 641.0879 7.2934 -9440.3331 290.1967 0.2196 0.0000 0.0000 -7334.6407 0.0000 -7334.6407 -7334.6407 0.0000 4780.1150 4728.5733 49881.6000 4780.1150 4728.5733 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 471.2347 893.6938 651.0319 17.9662 -9458.7672 288.3928 0.5860 0.0000 0.0000 -7135.8618 0.0000 -7135.8618 -7135.8618 0.0000 4871.6860 5072.3883 49881.6000 4871.6860 5072.3883 BRACKET: 0.00666001 198.779 -18259.2 13262.7 76466.1 ENERGY: 1041 326.0775 829.4305 640.2779 6.1892 -9436.4934 293.5077 0.1650 0.0000 0.0000 -7340.8455 0.0000 -7340.8455 -7340.8455 0.0000 4722.6080 4668.6689 49881.6000 4722.6080 4668.6689 BRACKET: 0.00222 11.7136 -18259.2 12.0925 13262.7 ENERGY: 1042 324.5358 830.2370 640.2015 6.0668 -9435.9675 294.0380 0.1582 0.0000 0.0000 -7340.7302 0.0000 -7340.7302 -7340.7302 0.0000 4713.6211 4660.7190 49881.6000 4713.6211 4660.7190 BRACKET: 0.00106355 6.20487 -1811.03 12.0925 13262.7 ENERGY: 1043 325.9192 829.5063 640.2699 6.1766 -9436.4409 293.5599 0.1644 0.0000 0.0000 -7340.8446 0.0000 -7340.8446 -7340.8446 0.0000 4721.7206 4667.8703 49881.6000 4721.7206 4667.8703 BRACKET: 0.000947906 6.20487 -170.186 12.0925 13262.7 ENERGY: 1044 326.0616 829.4381 640.2771 6.1879 -9436.4882 293.5129 0.1650 0.0000 0.0000 -7340.8455 0.0000 -7340.8455 -7340.8455 0.0000 4722.5195 4668.5891 49881.6000 4722.5195 4668.5891 BRACKET: 1.28495e-05 0.000927371 -170.186 -6.13495 12.0925 ENERGY: 1045 326.0662 829.4359 640.2774 6.1883 -9436.4897 293.5114 0.1650 0.0000 0.0000 -7340.8455 0.0000 -7340.8455 -7340.8455 0.0000 4722.5452 4668.6123 49881.6000 4722.5452 4668.6123 BRACKET: 1.19384e-05 0.000927371 -170.186 -6.13495 -0.831285 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 12.7554 ENERGY: 1046 319.4589 825.0442 640.2010 6.0090 -9437.8356 293.4207 0.1699 0.0000 0.0000 -7353.5319 0.0000 -7353.5319 -7353.5319 0.0000 4698.7599 4615.2335 49881.6000 4698.7599 4615.2335 ENERGY: 1047 314.4931 821.1517 640.1394 5.8544 -9439.1832 293.3937 0.1751 0.0000 0.0000 -7363.9758 0.0000 -7363.9758 -7363.9758 0.0000 4673.8103 4561.7849 49881.6000 4673.8103 4561.7849 ENERGY: 1048 309.4756 814.8739 640.0608 5.6191 -9441.8852 293.5340 0.1864 0.0000 0.0000 -7378.1355 0.0000 -7378.1355 -7378.1355 0.0000 4620.3462 4454.6028 49881.6000 4620.3462 4454.6028 ENERGY: 1049 319.0183 808.4185 640.0819 5.4489 -9447.3212 294.6170 0.2126 0.0000 0.0000 -7379.5241 0.0000 -7379.5241 -7379.5241 0.0000 4499.5067 4239.4383 49881.6000 4499.5067 4239.4383 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 415.7695 820.4975 640.8395 6.3444 -9458.3156 300.2256 0.2794 0.0000 0.0000 -7274.3597 0.0000 -7274.3597 -7274.3597 0.0000 4202.9888 3806.6907 49881.6000 4202.9888 3806.6907 BRACKET: 0.00129882 105.164 -44686.8 38299.2 204723 ENERGY: 1051 311.3799 810.3790 640.0426 5.4773 -9444.8090 293.9818 0.1999 0.0000 0.0000 -7383.3484 0.0000 -7383.3484 -7383.3484 0.0000 4557.5612 4338.8394 49881.6000 4557.5612 4338.8394 BRACKET: 0.000432939 5.21297 -44686.8 -3.61334 38299.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 3.3563 ENERGY: 1052 310.7085 795.4473 639.1366 5.1814 -9445.5002 292.3535 0.2160 0.0000 0.0000 -7402.4568 0.0000 -7402.4568 -7402.4568 0.0000 4567.1650 4387.7667 49881.6000 4567.1650 4387.7667 ENERGY: 1053 314.8066 783.2282 638.3530 5.0402 -9446.2044 291.0157 0.2330 0.0000 0.0000 -7413.5276 0.0000 -7413.5276 -7413.5276 0.0000 4568.8995 4435.5867 49881.6000 4568.8995 4435.5867 ENERGY: 1054 337.4600 766.8088 637.1504 5.2090 -9447.6563 289.2241 0.2702 0.0000 0.0000 -7411.5339 0.0000 -7411.5339 -7411.5339 0.0000 4548.9896 4528.1807 49881.6000 4548.9896 4528.1807 BRACKET: 0.00206698 11.0708 -21902 -10234.2 13139.6 ENERGY: 1055 322.3457 774.7288 637.7666 5.0410 -9446.8344 290.0846 0.2488 0.0000 0.0000 -7416.6189 0.0000 -7416.6189 -7416.6189 0.0000 4564.1475 4476.7785 49881.6000 4564.1475 4476.7785 BRACKET: 0.00137799 5.08504 -10234.2 -2.37406 13139.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 8.31013 ENERGY: 1056 311.3059 770.4369 637.1017 5.0444 -9455.0319 289.9799 0.2811 0.0000 0.0000 -7440.8819 0.0000 -7440.8819 -7440.8819 0.0000 4221.9728 4296.2791 49881.6000 4221.9728 4296.2791 ENERGY: 1057 318.2238 771.2760 636.5830 5.1573 -9463.3036 290.5363 0.3163 0.0000 0.0000 -7441.2109 0.0000 -7441.2109 -7441.2109 0.0000 3859.3070 4105.3306 49881.6000 3859.3070 4105.3306 ENERGY: 1058 386.0111 788.6527 635.9715 5.7227 -9480.0663 293.7661 0.3954 0.0000 0.0000 -7369.5468 0.0000 -7369.5468 -7369.5468 0.0000 3080.6508 3700.3779 49881.6000 3080.6508 3700.3779 BRACKET: 0.00130644 71.6641 -28282 26827.5 137944 ENERGY: 1059 312.6153 770.2222 636.8172 5.0886 -9459.2722 290.1813 0.2989 0.0000 0.0000 -7444.0488 0.0000 -7444.0488 -7444.0488 0.0000 4036.2209 4197.4808 49881.6000 4036.2209 4197.4808 BRACKET: 0.000435479 3.16697 -28282 -9.05916 26827.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 312.9849 770.2724 636.7923 5.0943 -9459.6748 290.2095 0.3006 0.0000 0.0000 -7444.0209 0.0000 -7444.0209 -7444.0209 0.0000 4018.6695 4188.2985 49881.6000 4018.6695 4188.2985 BRACKET: 0.000244881 3.16697 -28282 -9.05916 2671.46 ENERGY: 1061 312.6503 770.2267 636.8147 5.0891 -9459.3126 290.1840 0.2990 0.0000 0.0000 -7444.0488 0.0000 -7444.0488 -7444.0488 0.0000 4034.4660 4196.5618 49881.6000 4034.4660 4196.5618 BRACKET: 0.000225822 3.16697 -28282 -9.05916 258.965 ENERGY: 1062 312.6193 770.2227 636.8169 5.0887 -9459.2769 290.1816 0.2989 0.0000 0.0000 -7444.0488 0.0000 -7444.0488 -7444.0488 0.0000 4036.0156 4197.3734 49881.6000 4036.0156 4197.3734 BRACKET: 0.000223952 3.16697 -28282 -9.05916 22.3359 ENERGY: 1063 312.6162 770.2223 636.8171 5.0886 -9459.2733 290.1813 0.2989 0.0000 0.0000 -7444.0488 0.0000 -7444.0488 -7444.0488 0.0000 4036.1724 4197.4554 49881.6000 4036.1724 4197.4554 BRACKET: 0.000223762 3.16697 -28282 -9.05916 -1.64762 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 2.95558 ENERGY: 1064 313.5616 760.6491 636.4493 4.8116 -9463.3314 289.5714 0.3193 0.0000 0.0000 -7457.9691 0.0000 -7457.9691 -7457.9691 0.0000 4145.0401 4269.9963 49881.6000 4145.0401 4269.9963 ENERGY: 1065 321.5138 753.2243 636.1887 4.6280 -9467.3824 289.2013 0.3408 0.0000 0.0000 -7462.2855 0.0000 -7462.2855 -7462.2855 0.0000 4244.6621 4338.5939 49881.6000 4244.6621 4338.5939 ENERGY: 1066 358.3729 744.7919 635.9903 4.5298 -9475.4581 289.1887 0.3870 0.0000 0.0000 -7442.1975 0.0000 -7442.1975 -7442.1975 0.0000 4418.3709 4466.1220 49881.6000 4418.3709 4466.1220 BRACKET: 0.00190119 20.0881 -14381.1 756.532 30920.1 ENERGY: 1067 320.4037 753.8703 636.2099 4.6423 -9466.9771 289.2274 0.3386 0.0000 0.0000 -7462.2849 0.0000 -7462.2849 -7462.2849 0.0000 4235.0868 4331.8827 49881.6000 4235.0868 4331.8827 BRACKET: 0.00133083 20.0881 -755.536 756.532 30920.1 ENERGY: 1068 320.9572 753.5404 636.1990 4.6350 -9467.1822 289.2139 0.3397 0.0000 0.0000 -7462.2970 0.0000 -7462.2970 -7462.2970 0.0000 4239.9484 4335.2873 49881.6000 4239.9484 4335.2873 BRACKET: 6.3373e-05 0.0121347 -755.536 10.3007 756.532 ENERGY: 1069 320.9010 753.5732 636.2001 4.6357 -9467.1617 289.2152 0.3396 0.0000 0.0000 -7462.2969 0.0000 -7462.2969 -7462.2969 0.0000 4239.4637 4334.9476 49881.6000 4239.4637 4334.9476 BRACKET: 3.44872e-05 0.011508 -66.2778 10.3007 756.532 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 320.9516 753.5437 636.1991 4.6350 -9467.1802 289.2140 0.3397 0.0000 0.0000 -7462.2971 0.0000 -7462.2971 -7462.2971 0.0000 4239.8999 4335.2532 49881.6000 4239.8999 4335.2532 BRACKET: 3.20954e-06 0.000141753 -66.2778 2.64278 10.3007 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 3.76171 ENERGY: 1071 316.0646 749.6018 635.9708 4.7475 -9470.8681 288.2441 0.3667 0.0000 0.0000 -7475.8726 0.0000 -7475.8726 -7475.8726 0.0000 4169.1681 4259.4917 49881.6000 4169.1681 4259.4917 ENERGY: 1072 313.9755 746.8621 635.8359 4.9559 -9474.5568 287.4881 0.3950 0.0000 0.0000 -7485.0441 0.0000 -7485.0441 -7485.0441 0.0000 4093.9491 4183.2156 49881.6000 4093.9491 4183.2156 ENERGY: 1073 318.2347 744.9893 635.8442 5.6635 -9481.9270 286.6244 0.4559 0.0000 0.0000 -7490.1150 0.0000 -7490.1150 -7490.1150 0.0000 3930.3401 4029.4115 49881.6000 3930.3401 4029.4115 ENERGY: 1074 360.8395 755.6590 636.9545 8.2643 -9496.6404 287.5406 0.5940 0.0000 0.0000 -7446.7885 0.0000 -7446.7885 -7446.7885 0.0000 3550.6765 3717.1276 49881.6000 3550.6765 3717.1276 BRACKET: 0.00251594 43.3265 -16602.4 4536.75 47218.9 ENERGY: 1075 316.3713 744.9859 635.8114 5.4789 -9480.3476 286.7363 0.4424 0.0000 0.0000 -7490.5214 0.0000 -7490.5214 -7490.5214 0.0000 3966.8878 4062.5184 49881.6000 3966.8878 4062.5184 BRACKET: 0.000838646 5.47732 -16602.4 -4.97496 4536.75 ENERGY: 1076 316.5342 744.9763 635.8139 5.4966 -9480.5055 286.7233 0.4437 0.0000 0.0000 -7490.5174 0.0000 -7490.5174 -7490.5174 0.0000 3963.2693 4059.2111 49881.6000 3963.2693 4059.2111 BRACKET: 0.000676869 5.47732 -16602.4 -4.97496 448.93 ENERGY: 1077 316.3873 744.9848 635.8116 5.4807 -9480.3633 286.7350 0.4425 0.0000 0.0000 -7490.5213 0.0000 -7490.5213 -7490.5213 0.0000 3966.5269 4062.1883 49881.6000 3966.5269 4062.1883 BRACKET: 0.000660691 5.47732 -16602.4 -4.97496 40.4119 ENERGY: 1078 316.3729 744.9858 635.8114 5.4791 -9480.3492 286.7362 0.4424 0.0000 0.0000 -7490.5214 0.0000 -7490.5214 -7490.5214 0.0000 3966.8516 4062.4854 49881.6000 3966.8516 4062.4854 BRACKET: 0.000659073 5.47732 -16602.4 -4.97496 -0.436269 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.93423 ENERGY: 1079 312.9806 734.5818 635.0970 5.4665 -9484.9926 284.6494 0.5106 0.0000 0.0000 -7511.7068 0.0000 -7511.7068 -7511.7068 0.0000 4208.8833 4216.8464 49881.6000 4208.8833 4216.8464 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 331.1659 729.4990 634.7046 5.6893 -9489.6006 283.6452 0.5851 0.0000 0.0000 -7504.3114 0.0000 -7504.3114 -7504.3114 0.0000 4422.6972 4365.3510 49881.6000 4422.6972 4365.3510 BRACKET: 0.00143867 21.1854 -49342.3 -9572.76 30121.2 ENERGY: 1081 315.3925 732.8702 634.9731 5.4988 -9486.1069 284.3080 0.5279 0.0000 0.0000 -7512.5365 0.0000 -7512.5365 -7512.5365 0.0000 4263.0170 4253.1897 49881.6000 4263.0170 4253.1897 BRACKET: 0.000719335 8.22514 -9572.76 2.88203 30121.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 3.70327 ENERGY: 1082 312.5394 729.3188 634.4533 4.9366 -9490.2411 283.6444 0.5606 0.0000 0.0000 -7524.7880 0.0000 -7524.7880 -7524.7880 0.0000 4217.5503 4182.7251 49881.6000 4217.5503 4182.7251 ENERGY: 1083 313.2480 726.7431 633.9952 4.5180 -9494.3676 283.2084 0.5947 0.0000 0.0000 -7532.0603 0.0000 -7532.0603 -7532.0603 0.0000 4166.5615 4111.0153 49881.6000 4166.5615 4111.0153 ENERGY: 1084 325.3261 724.5420 633.2619 4.1122 -9502.5914 283.0266 0.6667 0.0000 0.0000 -7531.6560 0.0000 -7531.6560 -7531.6560 0.0000 4048.4177 3964.2616 49881.6000 4048.4177 3964.2616 BRACKET: 0.0011943 7.27232 -24522.1 -12009.9 13030 ENERGY: 1085 317.2699 725.1944 633.6131 4.2515 -9498.3172 283.0057 0.6285 0.0000 0.0000 -7534.3541 0.0000 -7534.3541 -7534.3541 0.0000 4112.6019 4041.1957 49881.6000 4112.6019 4041.1957 BRACKET: 0.000796203 2.69806 -12009.9 -1.26156 13030 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 4.42784 ENERGY: 1086 314.6146 720.7165 633.1486 4.0720 -9502.9832 282.9222 0.6760 0.0000 0.0000 -7546.8333 0.0000 -7546.8333 -7546.8333 0.0000 4117.7994 4074.0703 49881.6000 4117.7994 4074.0703 ENERGY: 1087 315.0942 717.1250 632.7550 4.0071 -9507.6429 283.0846 0.7255 0.0000 0.0000 -7554.8515 0.0000 -7554.8515 -7554.8515 0.0000 4115.3027 4104.0337 49881.6000 4115.3027 4104.0337 ENERGY: 1088 325.4886 712.6002 632.1807 4.2268 -9516.9441 284.1561 0.8303 0.0000 0.0000 -7557.4614 0.0000 -7557.4614 -7557.4614 0.0000 4094.7964 4162.8103 49881.6000 4094.7964 4162.8103 ENERGY: 1089 384.2795 714.1799 631.8811 6.1043 -9535.4824 289.3646 1.0636 0.0000 0.0000 -7508.6095 0.0000 -7508.6095 -7508.6095 0.0000 3986.3661 4270.5306 49881.6000 3986.3661 4270.5306 BRACKET: 0.0019927 48.852 -17420 9576.39 64094.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 320.3611 713.7989 632.3519 4.0951 -9513.6494 283.6615 0.7922 0.0000 0.0000 -7558.5887 0.0000 -7558.5887 -7558.5887 0.0000 4102.4610 4140.1735 49881.6000 4102.4610 4140.1735 BRACKET: 0.000664232 3.73721 -17420 -12.2865 9576.39 ENERGY: 1091 320.8025 713.6590 632.3332 4.1056 -9513.9790 283.7052 0.7960 0.0000 0.0000 -7558.5776 0.0000 -7558.5776 -7558.5776 0.0000 4101.5476 4142.1819 49881.6000 4101.5476 4142.1819 BRACKET: 0.00045229 3.73721 -17420 -12.2865 945.65 ENERGY: 1092 320.4045 713.7847 632.3500 4.0961 -9513.6823 283.6658 0.7926 0.0000 0.0000 -7558.5886 0.0000 -7558.5886 -7558.5886 0.0000 4102.3706 4140.3742 49881.6000 4102.3706 4140.3742 BRACKET: 0.000431096 3.73721 -17420 -12.2865 83.4993 ENERGY: 1093 320.3663 713.7972 632.3516 4.0952 -9513.6533 283.6620 0.7923 0.0000 0.0000 -7558.5887 0.0000 -7558.5887 -7558.5887 0.0000 4102.4502 4140.1976 49881.6000 4102.4502 4140.1976 BRACKET: 0.000429023 3.73721 -17420 -12.2865 -0.81163 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.52706 ENERGY: 1094 318.6033 703.4678 631.3908 4.3028 -9516.1023 282.4727 0.8780 0.0000 0.0000 -7574.9870 0.0000 -7574.9870 -7574.9870 0.0000 4080.6962 4110.2939 49881.6000 4080.6962 4110.2939 ENERGY: 1095 329.5788 696.7906 630.6279 4.6693 -9518.5435 281.9877 0.9688 0.0000 0.0000 -7573.9204 0.0000 -7573.9204 -7573.9204 0.0000 4036.6260 4074.0729 49881.6000 4036.6260 4074.0729 BRACKET: 0.00142508 16.3983 -35270.6 -10760 13757.6 ENERGY: 1096 321.8501 700.0896 631.0316 4.4440 -9517.1749 282.1727 0.9172 0.0000 0.0000 -7576.6698 0.0000 -7576.6698 -7576.6698 0.0000 4064.1006 4095.1729 49881.6000 4064.1006 4095.1729 BRACKET: 0.000712542 2.74939 -10760 0.241538 13757.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 3.17142 ENERGY: 1097 317.2534 697.1093 630.5762 4.4932 -9519.4483 282.9187 0.9561 0.0000 0.0000 -7586.1414 0.0000 -7586.1414 -7586.1414 0.0000 4020.3636 4057.4286 49881.6000 4020.3636 4057.4286 ENERGY: 1098 314.6144 694.8109 630.1691 4.6310 -9521.7193 283.8539 0.9960 0.0000 0.0000 -7592.6440 0.0000 -7592.6440 -7592.6440 0.0000 3972.9017 4019.3592 49881.6000 3972.9017 4019.3592 ENERGY: 1099 315.2076 692.2678 629.4997 5.1787 -9526.2664 286.3027 1.0787 0.0000 0.0000 -7596.7311 0.0000 -7596.7311 -7596.7311 0.0000 3866.9468 3942.3930 49881.6000 3866.9468 3942.3930 Info: Initial time: 2 CPUs 0.30043 s/step 3.4772 days/ns 26444 kB memory TIMING: 1100 CPU: 402.301, 0.30043/step Wall: 402.301, 0.30043/step, 0.0751074 hours remaining, 26444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 339.8789 695.4560 628.7384 7.4050 -9535.3723 293.6076 1.2561 0.0000 0.0000 -7569.0303 0.0000 -7569.0303 -7569.0303 0.0000 3611.4130 3785.6887 49881.6000 3611.4130 3785.6887 BRACKET: 0.00207183 27.7008 -14537.3 2709.05 37462.4 WRITING COORDINATES TO DCD FILE AT STEP 1100 ENERGY: 1101 314.5965 692.4854 629.5921 5.0683 -9525.5524 285.8665 1.0655 0.0000 0.0000 -7596.8782 0.0000 -7596.8782 -7596.8782 0.0000 3884.5355 3954.5299 49881.6000 3884.5355 3954.5299 BRACKET: 0.00069061 4.23421 -14537.3 -4.02013 2709.05 ENERGY: 1102 314.6489 692.4606 629.5826 5.0790 -9525.6236 285.9092 1.0668 0.0000 0.0000 -7596.8765 0.0000 -7596.8765 -7596.8765 0.0000 3882.7945 3953.3190 49881.6000 3882.7945 3953.3190 BRACKET: 0.000593022 4.23421 -14537.3 -4.02013 267.195 ENERGY: 1103 314.6016 692.4829 629.5911 5.0694 -9525.5595 285.8707 1.0656 0.0000 0.0000 -7596.8782 0.0000 -7596.8782 -7596.8782 0.0000 3884.3615 3954.4088 49881.6000 3884.3615 3954.4088 BRACKET: 0.000583264 4.23421 -14537.3 -4.02013 23.1005 ENERGY: 1104 314.5970 692.4851 629.5920 5.0685 -9525.5531 285.8669 1.0655 0.0000 0.0000 -7596.8782 0.0000 -7596.8782 -7596.8782 0.0000 3884.5181 3954.5178 49881.6000 3884.5181 3954.5178 BRACKET: 1.0843e-06 3.55152e-05 -4.02013 -1.30819 23.1005 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.90502 ENERGY: 1105 316.2462 684.4079 628.9471 5.5126 -9531.1524 284.8226 1.1312 0.0000 0.0000 -7610.0849 0.0000 -7610.0849 -7610.0849 0.0000 3869.8874 3953.0781 49881.6000 3869.8874 3953.0781 ENERGY: 1106 326.4729 679.5683 628.5009 6.1900 -9536.7650 284.2654 1.1995 0.0000 0.0000 -7610.5679 0.0000 -7610.5679 -7610.5679 0.0000 3838.2983 3947.3738 49881.6000 3838.2983 3947.3738 ENERGY: 1107 372.8290 679.4480 628.2016 8.2168 -9548.0253 284.6194 1.3441 0.0000 0.0000 -7573.3664 0.0000 -7573.3664 -7573.3664 0.0000 3724.1797 3923.1244 49881.6000 3724.1797 3923.1244 BRACKET: 0.00202125 37.2014 -10159.4 8724.13 46494.9 ENERGY: 1108 320.6792 681.4045 628.6824 5.8485 -9534.1710 284.4622 1.1676 0.0000 0.0000 -7611.9265 0.0000 -7611.9265 -7611.9265 0.0000 3855.0210 3950.5594 49881.6000 3855.0210 3950.5594 BRACKET: 0.00067375 1.84168 -10159.4 -0.0795119 8724.13 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.33363 ENERGY: 1109 316.9977 680.4201 627.6971 5.8278 -9538.2003 282.3555 1.2383 0.0000 0.0000 -7623.6638 0.0000 -7623.6638 -7623.6638 0.0000 3810.9265 3930.0887 49881.6000 3810.9265 3930.0887 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 319.5015 681.8002 626.8357 5.9440 -9542.2236 280.6343 1.3119 0.0000 0.0000 -7626.1960 0.0000 -7626.1960 -7626.1960 0.0000 3755.2776 3908.4301 49881.6000 3755.2776 3908.4301 ENERGY: 1111 343.0417 691.7027 625.4877 6.5973 -9550.2616 278.3497 1.4677 0.0000 0.0000 -7603.6148 0.0000 -7603.6148 -7603.6148 0.0000 3609.3948 3861.6610 49881.6000 3609.3948 3861.6610 BRACKET: 0.00210025 22.5812 -10194.3 2958.57 29313.7 ENERGY: 1112 318.3994 681.2829 627.0186 5.9058 -9541.3182 280.9879 1.2951 0.0000 0.0000 -7626.4284 0.0000 -7626.4284 -7626.4284 0.0000 3768.7902 3913.3919 49881.6000 3768.7902 3913.3919 BRACKET: 0.000700085 2.76461 -10194.3 -1.56943 2958.57 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.75583 ENERGY: 1113 314.0000 678.2144 625.5822 5.6096 -9541.7939 277.9151 1.3499 0.0000 0.0000 -7639.1228 0.0000 -7639.1228 -7639.1228 0.0000 3800.7152 3863.8929 49881.6000 3800.7152 3863.8929 ENERGY: 1114 314.7368 677.0949 624.2738 5.5013 -9542.2843 275.2461 1.4068 0.0000 0.0000 -7644.0246 0.0000 -7644.0246 -7644.0246 0.0000 3820.2415 3813.2998 49881.6000 3820.2415 3813.2998 ENERGY: 1115 331.6186 680.6940 622.0429 5.8416 -9543.3053 271.1173 1.5268 0.0000 0.0000 -7630.4642 0.0000 -7630.4642 -7630.4642 0.0000 3823.0540 3709.7652 49881.6000 3823.0540 3709.7652 BRACKET: 0.00180628 13.5604 -14608.4 -1671.19 24191.1 ENERGY: 1116 315.5003 677.1047 624.0276 5.5020 -9542.3845 274.7607 1.4184 0.0000 0.0000 -7644.0708 0.0000 -7644.0708 -7644.0708 0.0000 3822.6852 3803.0761 49881.6000 3822.6852 3803.0761 BRACKET: 0.00120419 13.6066 -1671.19 915.326 24191.1 ENERGY: 1117 315.2080 677.0924 624.1137 5.5009 -9542.3489 274.9298 1.4143 0.0000 0.0000 -7644.0899 0.0000 -7644.0899 -7644.0899 0.0000 3821.8798 3806.6808 49881.6000 3821.8798 3806.6808 BRACKET: 0.000120419 0.0652672 -1671.19 4.31022 915.326 ENERGY: 1118 315.1570 677.0912 624.1296 5.5008 -9542.3424 274.9611 1.4135 0.0000 0.0000 -7644.0891 0.0000 -7644.0891 -7644.0891 0.0000 3821.7256 3807.3438 49881.6000 3821.7256 3807.3438 BRACKET: 5.02146e-05 0.0190225 -163.238 4.31022 915.326 ENERGY: 1119 315.2028 677.0923 624.1153 5.5009 -9542.3482 274.9330 1.4142 0.0000 0.0000 -7644.0898 0.0000 -7644.0898 -7644.0898 0.0000 3821.8649 3806.7476 49881.6000 3821.8649 3806.7476 BRACKET: 4.31942e-05 0.0190225 -12.4454 4.31022 915.326 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 315.2074 677.0924 624.1139 5.5009 -9542.3489 274.9301 1.4143 0.0000 0.0000 -7644.0899 0.0000 -7644.0899 -7644.0899 0.0000 3821.8782 3806.6875 49881.6000 3821.8782 3806.6875 BRACKET: 4.24922e-05 0.0190225 2.6346 4.31022 915.326 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.93365 ENERGY: 1121 312.3143 673.2680 622.6764 5.3128 -9544.5210 272.8291 1.4628 0.0000 0.0000 -7656.6576 0.0000 -7656.6576 -7656.6576 0.0000 3820.2431 3789.0900 49881.6000 3820.2431 3789.0900 ENERGY: 1122 315.1885 671.3408 621.3604 5.2308 -9546.7161 271.1428 1.5130 0.0000 0.0000 -7660.9396 0.0000 -7660.9396 -7660.9396 0.0000 3806.9193 3771.9432 49881.6000 3806.9193 3771.9432 ENERGY: 1123 338.2465 673.1993 619.0927 5.3817 -9551.1903 269.0174 1.6182 0.0000 0.0000 -7644.6345 0.0000 -7644.6345 -7644.6345 0.0000 3744.6979 3738.5089 49881.6000 3744.6979 3738.5089 BRACKET: 0.00170843 16.3051 -14796.1 -249.093 28894 ENERGY: 1124 316.4555 671.1835 621.1118 5.2271 -9547.1577 270.8554 1.5232 0.0000 0.0000 -7660.8013 0.0000 -7660.8013 -7660.8013 0.0000 3802.8276 3768.5436 49881.6000 3802.8276 3768.5436 BRACKET: 0.000683373 4.28205 -14796.1 -249.093 2661.73 ENERGY: 1125 315.3048 671.3217 621.3353 5.2303 -9546.7605 271.1133 1.5140 0.0000 0.0000 -7660.9410 0.0000 -7660.9410 -7660.9410 0.0000 3806.5285 3771.5998 49881.6000 3806.5285 3771.5998 BRACKET: 0.000113896 0.13979 -249.093 41.9632 2661.73 ENERGY: 1126 315.2900 671.3240 621.3385 5.2304 -9546.7549 271.1171 1.5139 0.0000 0.0000 -7660.9411 0.0000 -7660.9411 -7660.9411 0.0000 3806.5778 3771.6428 49881.6000 3806.5778 3771.6428 BRACKET: 1.13896e-05 0.00143992 -249.093 5.26968 41.9632 ENERGY: 1127 315.2798 671.3257 621.3407 5.2304 -9546.7511 271.1196 1.5138 0.0000 0.0000 -7660.9411 0.0000 -7660.9411 -7660.9411 0.0000 3806.6119 3771.6727 49881.6000 3806.6119 3771.6727 BRACKET: 2.43123e-06 2.23e-05 -20.1668 5.26968 41.9632 ENERGY: 1128 315.2870 671.3245 621.3392 5.2304 -9546.7538 271.1178 1.5139 0.0000 0.0000 -7660.9411 0.0000 -7660.9411 -7660.9411 0.0000 3806.5879 3771.6517 49881.6000 3806.5879 3771.6517 BRACKET: 9.95369e-07 1.2296e-05 -20.1668 -2.26363 5.26968 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.28432 ENERGY: 1129 313.6486 668.5254 619.8286 5.1371 -9551.7253 268.8948 1.5654 0.0000 0.0000 -7674.1254 0.0000 -7674.1254 -7674.1254 0.0000 3767.4487 3764.7927 49881.6000 3767.4487 3764.7927 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 317.4303 667.5842 618.4602 5.1820 -9556.7309 267.1368 1.6188 0.0000 0.0000 -7679.3187 0.0000 -7679.3187 -7679.3187 0.0000 3715.4808 3758.8834 49881.6000 3715.4808 3758.8834 ENERGY: 1131 341.3329 671.2678 616.1490 5.6871 -9566.8389 265.0185 1.7307 0.0000 0.0000 -7665.6530 0.0000 -7665.6530 -7665.6530 0.0000 3573.4623 3750.3127 49881.6000 3573.4623 3750.3127 BRACKET: 0.0015691 13.6657 -17574.8 -2280.12 28434.1 ENERGY: 1132 318.8387 667.6187 618.2036 5.2076 -9557.7363 266.8410 1.6296 0.0000 0.0000 -7679.3971 0.0000 -7679.3971 -7679.3971 0.0000 3703.5441 3757.8113 49881.6000 3703.5441 3757.8113 BRACKET: 0.00104607 13.7442 -2280.12 782.898 28434.1 ENERGY: 1133 318.4583 667.6029 618.2686 5.2005 -9557.4793 266.9147 1.6268 0.0000 0.0000 -7679.4075 0.0000 -7679.4075 -7679.4075 0.0000 3706.6395 3758.0797 49881.6000 3706.6395 3758.0797 BRACKET: 0.000104607 0.0887942 -2280.12 0.526961 782.898 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.19349 ENERGY: 1134 314.6916 664.6399 616.4868 5.2173 -9558.8731 264.5633 1.6720 0.0000 0.0000 -7691.6022 0.0000 -7691.6022 -7691.6022 0.0000 3698.0631 3752.6064 49881.6000 3698.0631 3752.6064 ENERGY: 1135 317.0853 663.5066 614.8357 5.3602 -9560.3195 262.6483 1.7187 0.0000 0.0000 -7695.1648 0.0000 -7695.1648 -7695.1648 0.0000 3676.3340 3747.6291 49881.6000 3676.3340 3747.6291 ENERGY: 1136 340.3108 666.7531 611.9282 6.0130 -9563.3603 260.1296 1.8169 0.0000 0.0000 -7676.4087 0.0000 -7676.4087 -7676.4087 0.0000 3589.3153 3735.0697 49881.6000 3589.3153 3735.0697 BRACKET: 0.00155173 18.756 -15231.3 1452.99 34804.7 ENERGY: 1137 316.5691 663.5374 614.9949 5.3403 -9560.1712 262.8202 1.7139 0.0000 0.0000 -7695.1954 0.0000 -7695.1954 -7695.1954 0.0000 3675.5169 3744.5223 49881.6000 3675.5169 3744.5223 BRACKET: 0.000517244 3.59313 -15231.3 -214.896 1452.99 ENERGY: 1138 316.6343 663.5322 614.9736 5.3429 -9560.1909 262.7970 1.7146 0.0000 0.0000 -7695.1963 0.0000 -7695.1963 -7695.1963 0.0000 3675.1544 3744.4569 49881.6000 3675.1544 3744.4569 BRACKET: 5.17244e-05 0.0314985 -214.896 7.22824 1452.99 ENERGY: 1139 316.6277 663.5327 614.9758 5.3426 -9560.1889 262.7993 1.7145 0.0000 0.0000 -7695.1962 0.0000 -7695.1962 -7695.1962 0.0000 3675.1911 3744.4638 49881.6000 3675.1911 3744.4638 BRACKET: 4.5525e-05 0.0314985 -14.9853 7.22824 1452.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 316.6336 663.5323 614.9739 5.3429 -9560.1907 262.7973 1.7146 0.0000 0.0000 -7695.1963 0.0000 -7695.1963 -7695.1963 0.0000 3675.1580 3744.4576 49881.6000 3675.1580 3744.4576 BRACKET: 6.8882e-07 6.20841e-05 -14.9853 5.00689 7.22824 ENERGY: 1141 316.6330 663.5323 614.9740 5.3428 -9560.1905 262.7975 1.7146 0.0000 0.0000 -7695.1963 0.0000 -7695.1963 -7695.1963 0.0000 3675.1613 3744.4581 49881.6000 3675.1613 3744.4581 BRACKET: 1.30876e-07 1.54717e-05 3.00809 5.00689 7.22824 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.48283 ENERGY: 1142 311.1881 661.4772 613.5996 5.4276 -9561.4400 262.4327 1.7525 0.0000 0.0000 -7705.5623 0.0000 -7705.5623 -7705.5623 0.0000 3643.8179 3678.4795 49881.6000 3643.8179 3678.4795 ENERGY: 1143 311.0708 660.8030 612.3415 5.6347 -9562.7222 262.3760 1.7916 0.0000 0.0000 -7708.7045 0.0000 -7708.7045 -7708.7045 0.0000 3600.9269 3611.5517 49881.6000 3600.9269 3611.5517 ENERGY: 1144 326.8430 663.5952 610.1765 6.4222 -9565.3792 263.1981 1.8729 0.0000 0.0000 -7693.2713 0.0000 -7693.2713 -7693.2713 0.0000 3479.9806 3474.3303 49881.6000 3479.9806 3474.3303 BRACKET: 0.00168902 15.4332 -12000.7 840.27 26589.3 ENERGY: 1145 310.8426 660.8083 612.4620 5.6085 -9562.5916 262.3678 1.7876 0.0000 0.0000 -7708.7148 0.0000 -7708.7148 -7708.7148 0.0000 3605.7473 3618.2984 49881.6000 3605.7473 3618.2984 BRACKET: 0.000563007 3.15246 -12000.7 -444.635 840.27 ENERGY: 1146 310.9175 660.8049 612.4191 5.6177 -9562.6379 262.3703 1.7890 0.0000 0.0000 -7708.7194 0.0000 -7708.7194 -7708.7194 0.0000 3604.0483 3615.9033 49881.6000 3604.0483 3615.9033 BRACKET: 5.63007e-05 0.0148348 -444.635 11.5648 840.27 ENERGY: 1147 310.9097 660.8051 612.4234 5.6167 -9562.6333 262.3701 1.7889 0.0000 0.0000 -7708.7194 0.0000 -7708.7194 -7708.7194 0.0000 3604.2186 3616.1426 49881.6000 3604.2186 3616.1426 BRACKET: 3.83095e-05 0.0148348 -34.0563 11.5648 840.27 ENERGY: 1148 310.9150 660.8049 612.4205 5.6174 -9562.6364 262.3703 1.7890 0.0000 0.0000 -7708.7194 0.0000 -7708.7194 -7708.7194 0.0000 3604.1038 3615.9812 49881.6000 3604.1038 3615.9812 BRACKET: 1.99903e-06 2.44555e-05 -34.0563 -3.29591 11.5648 ENERGY: 1149 310.9152 660.8049 612.4204 5.6174 -9562.6365 262.3703 1.7890 0.0000 0.0000 -7708.7194 0.0000 -7708.7194 -7708.7194 0.0000 3604.0982 3615.9734 49881.6000 3604.0982 3615.9734 BRACKET: 1.41299e-06 2.44555e-05 -34.0563 -3.29591 -1.80972 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.44263 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 310.3982 657.8701 611.1320 5.8420 -9566.0475 260.2723 1.8190 0.0000 0.0000 -7718.7138 0.0000 -7718.7138 -7718.7138 0.0000 3572.0677 3600.8560 49881.6000 3572.0677 3600.8560 ENERGY: 1151 314.1417 656.4512 609.9693 6.2271 -9569.4939 258.4794 1.8498 0.0000 0.0000 -7722.3753 0.0000 -7722.3753 -7722.3753 0.0000 3529.3450 3585.0197 49881.6000 3529.3450 3585.0197 ENERGY: 1152 334.4038 658.1497 608.0241 7.4856 -9576.5076 255.8102 1.9140 0.0000 0.0000 -7710.7203 0.0000 -7710.7203 -7710.7203 0.0000 3401.0183 3540.4242 49881.6000 3401.0183 3540.4242 BRACKET: 0.00161609 11.6551 -12672.9 -925.96 22570.9 ENERGY: 1153 315.4014 656.3491 609.7520 6.3235 -9570.1874 258.1575 1.8561 0.0000 0.0000 -7722.3479 0.0000 -7722.3479 -7722.3479 0.0000 3508.4992 3570.7492 49881.6000 3508.4992 3570.7492 BRACKET: 0.000646434 3.66151 -12672.9 -925.96 1423.1 ENERGY: 1154 314.6156 656.4039 609.8835 6.2642 -9569.7663 258.3517 1.8523 0.0000 0.0000 -7722.3953 0.0000 -7722.3953 -7722.3953 0.0000 3514.5174 3572.7239 49881.6000 3514.5174 3572.7239 BRACKET: 0.000107739 0.0473615 -925.96 -4.40468 1423.1 ENERGY: 1155 314.6913 656.3974 609.8702 6.2700 -9569.8084 258.3320 1.8526 0.0000 0.0000 -7722.3947 0.0000 -7722.3947 -7722.3947 0.0000 3513.9228 3572.5269 49881.6000 3513.9228 3572.5269 BRACKET: 4.88143e-05 0.0199767 -925.96 -4.40468 138.341 ENERGY: 1156 314.6231 656.4032 609.8821 6.2648 -9569.7705 258.3497 1.8523 0.0000 0.0000 -7722.3953 0.0000 -7722.3953 -7722.3953 0.0000 3514.4579 3572.7041 49881.6000 3514.4579 3572.7041 BRACKET: 4.29218e-05 0.0199767 -925.96 -4.40468 9.87031 ENERGY: 1157 314.6166 656.4038 609.8833 6.2642 -9569.7668 258.3514 1.8523 0.0000 0.0000 -7722.3953 0.0000 -7722.3953 -7722.3953 0.0000 3514.5096 3572.7213 49881.6000 3514.5096 3572.7213 BRACKET: 4.23528e-05 0.0199767 -925.96 -4.40468 -2.53728 ENERGY: 1158 314.6157 656.4039 609.8834 6.2642 -9569.7664 258.3516 1.8523 0.0000 0.0000 -7722.3953 0.0000 -7722.3953 -7722.3953 0.0000 3514.5166 3572.7236 49881.6000 3514.5166 3572.7236 BRACKET: 4.22757e-05 0.0199767 -925.96 -4.40468 -4.21811 ENERGY: 1159 314.6156 656.4039 609.8835 6.2642 -9569.7663 258.3517 1.8523 0.0000 0.0000 -7722.3953 0.0000 -7722.3953 -7722.3953 0.0000 3514.5173 3572.7238 49881.6000 3514.5173 3572.7238 BRACKET: 8.56555e-09 2.48656e-06 -4.40468 -4.38608 -4.21811 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 314.6156 656.4039 609.8835 6.2642 -9569.7663 258.3517 1.8523 0.0000 0.0000 -7722.3953 0.0000 -7722.3953 -7722.3953 0.0000 3514.5172 3572.7238 49881.6000 3514.5172 3572.7238 BRACKET: 1.62746e-09 9.45119e-06 -4.40468 -4.38608 -4.36932 ENERGY: 1161 314.6156 656.4039 609.8835 6.2642 -9569.7663 258.3517 1.8523 0.0000 0.0000 -7722.3953 0.0000 -7722.3953 -7722.3953 0.0000 3514.5173 3572.7238 49881.6000 3514.5173 3572.7238 BRACKET: 9.33645e-10 2.25989e-06 -4.40468 -4.38608 -4.38427 ENERGY: 1162 314.6156 656.4039 609.8835 6.2642 -9569.7663 258.3517 1.8523 0.0000 0.0000 -7722.3953 0.0000 -7722.3953 -7722.3953 0.0000 3514.5173 3572.7238 49881.6000 3514.5173 3572.7238 BRACKET: 7.709e-11 2.66977e-06 -4.38608 -4.38589 -4.38427 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.32412 ENERGY: 1163 311.6092 656.9233 608.5421 6.2606 -9573.5549 256.1974 1.8909 0.0000 0.0000 -7732.1313 0.0000 -7732.1313 -7732.1313 0.0000 3506.6157 3602.4181 49881.6000 3506.6157 3602.4181 ENERGY: 1164 312.1344 658.8037 607.3086 6.3296 -9577.3693 254.2981 1.9308 0.0000 0.0000 -7736.5641 0.0000 -7736.5641 -7736.5641 0.0000 3489.5318 3632.6670 49881.6000 3489.5318 3632.6670 ENERGY: 1165 323.8047 666.6609 605.1651 6.6789 -9585.0924 251.2709 2.0143 0.0000 0.0000 -7729.4977 0.0000 -7729.4977 -7729.4977 0.0000 3427.8389 3694.8937 49881.6000 3427.8389 3694.8937 BRACKET: 0.00159801 7.06649 -13300.2 -3344.48 16631.8 ENERGY: 1166 313.1016 659.7391 606.9193 6.3686 -9578.6546 253.7188 1.9445 0.0000 0.0000 -7736.8627 0.0000 -7736.8627 -7736.8627 0.0000 3481.7533 3642.9355 49881.6000 3481.7533 3642.9355 BRACKET: 0.00106534 7.36509 -3344.48 -3.08836 16631.8 ENERGY: 1167 313.7298 660.2607 606.7304 6.3910 -9579.2943 253.4418 1.9513 0.0000 0.0000 -7736.7893 0.0000 -7736.7893 -7736.7893 0.0000 3477.5086 3648.0612 49881.6000 3477.5086 3648.0612 BRACKET: 0.000267231 0.298608 -3344.48 -3.08836 1657.29 ENERGY: 1168 313.1600 659.7896 606.9003 6.3708 -9578.7186 253.6907 1.9451 0.0000 0.0000 -7736.8620 0.0000 -7736.8620 -7736.8620 0.0000 3481.3401 3643.4470 49881.6000 3481.3401 3643.4470 BRACKET: 0.00018742 0.298608 -3344.48 -3.08836 162.925 ENERGY: 1169 313.1074 659.7441 606.9174 6.3688 -9578.6611 253.7160 1.9445 0.0000 0.0000 -7736.8628 0.0000 -7736.8628 -7736.8628 0.0000 3481.7116 3642.9859 49881.6000 3481.7116 3642.9859 BRACKET: 8.8679e-06 0.000762243 -3.08836 13.511 162.925 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 313.1068 659.7436 606.9176 6.3688 -9578.6604 253.7162 1.9445 0.0000 0.0000 -7736.8628 0.0000 -7736.8628 -7736.8628 0.0000 3481.7157 3642.9808 49881.6000 3481.7157 3642.9808 BRACKET: 8.06979e-06 0.000762243 11.851 13.511 162.925 ENERGY: 1171 313.1072 659.7439 606.9175 6.3688 -9578.6608 253.7161 1.9445 0.0000 0.0000 -7736.8628 0.0000 -7736.8628 -7736.8628 0.0000 3481.7131 3642.9840 49881.6000 3481.7131 3642.9840 BRACKET: 8.0146e-06 0.000762243 12.8843 13.511 162.925 ENERGY: 1172 313.1074 659.7441 606.9174 6.3688 -9578.6611 253.7160 1.9445 0.0000 0.0000 -7736.8628 0.0000 -7736.8628 -7736.8628 0.0000 3481.7118 3642.9857 49881.6000 3481.7118 3642.9857 BRACKET: 3.34827e-08 6.73882e-06 12.8843 13.4271 13.511 ENERGY: 1173 313.1074 659.7441 606.9174 6.3688 -9578.6610 253.7160 1.9445 0.0000 0.0000 -7736.8628 0.0000 -7736.8628 -7736.8628 0.0000 3481.7119 3642.9855 49881.6000 3481.7119 3642.9855 BRACKET: 7.39431e-09 1.7229e-05 13.3727 13.4271 13.511 ENERGY: 1174 313.1074 659.7441 606.9174 6.3688 -9578.6610 253.7160 1.9445 0.0000 0.0000 -7736.8628 0.0000 -7736.8628 -7736.8628 0.0000 3481.7118 3642.9857 49881.6000 3481.7118 3642.9857 BRACKET: 4.78546e-09 7.71594e-06 13.4215 13.4271 13.511 ENERGY: 1175 313.1074 659.7441 606.9174 6.3688 -9578.6611 253.7160 1.9445 0.0000 0.0000 -7736.8628 0.0000 -7736.8628 -7736.8628 0.0000 3481.7118 3642.9857 49881.6000 3481.7118 3642.9857 BRACKET: 2.89871e-10 8.70016e-06 13.4215 13.4266 13.4271 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.42935 ENERGY: 1176 309.9219 657.4876 605.7196 6.2468 -9579.8609 251.9914 1.9890 0.0000 0.0000 -7746.5048 0.0000 -7746.5048 -7746.5048 0.0000 3452.1723 3541.1142 49881.6000 3452.1723 3541.1142 ENERGY: 1177 309.8610 656.8640 604.6270 6.2107 -9581.0950 250.5194 2.0348 0.0000 0.0000 -7750.9781 0.0000 -7750.9781 -7750.9781 0.0000 3415.8249 3442.1682 49881.6000 3415.8249 3442.1682 ENERGY: 1178 319.1281 660.4932 602.7596 6.3960 -9583.6761 248.3446 2.1306 0.0000 0.0000 -7744.4240 0.0000 -7744.4240 -7744.4240 0.0000 3308.5639 3238.9098 49881.6000 3308.5639 3238.9098 BRACKET: 0.00150963 6.55411 -14024.6 -3758.12 16792 ENERGY: 1179 310.6201 657.0428 604.2536 6.2190 -9581.5568 250.0445 2.0519 0.0000 0.0000 -7751.3249 0.0000 -7751.3249 -7751.3249 0.0000 3399.1204 3404.9889 49881.6000 3399.1204 3404.9889 BRACKET: 0.00100642 6.90096 -3758.12 -0.741784 16792 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.61293 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 307.7178 653.6725 603.1965 6.1319 -9581.9798 248.2402 2.0997 0.0000 0.0000 -7760.9212 0.0000 -7760.9212 -7760.9212 0.0000 3421.2853 3396.0838 49881.6000 3421.2853 3396.0838 ENERGY: 1181 308.0217 652.2303 602.2507 6.1330 -9582.4426 246.6985 2.1491 0.0000 0.0000 -7764.9595 0.0000 -7764.9595 -7764.9595 0.0000 3433.1285 3387.2810 49881.6000 3433.1285 3387.2810 ENERGY: 1182 318.1885 655.2076 600.6904 6.3958 -9583.4923 244.4177 2.2521 0.0000 0.0000 -7756.3403 0.0000 -7756.3403 -7756.3403 0.0000 3425.6601 3369.8173 49881.6000 3425.6601 3369.8173 BRACKET: 0.00142057 8.61918 -14398 -2659.48 20873.3 ENERGY: 1183 308.5333 652.1734 602.0522 6.1453 -9582.5502 246.3866 2.1604 0.0000 0.0000 -7765.0990 0.0000 -7765.0990 -7765.0990 0.0000 3434.3797 3385.3085 49881.6000 3434.3797 3385.3085 BRACKET: 0.000947048 8.75869 -2659.48 -3.02486 20873.3 ENERGY: 1184 309.0486 652.1987 601.9004 6.1582 -9582.6389 246.1515 2.1694 0.0000 0.0000 -7765.0122 0.0000 -7765.0122 -7765.0122 0.0000 3434.9606 3383.7346 49881.6000 3434.9606 3383.7346 BRACKET: 0.000191077 0.139512 -2659.48 -3.02486 2081.37 ENERGY: 1185 308.5803 652.1732 602.0368 6.1465 -9582.5588 246.3627 2.1613 0.0000 0.0000 -7765.0980 0.0000 -7765.0980 -7765.0980 0.0000 3434.4544 3385.1528 49881.6000 3434.4544 3385.1528 BRACKET: 0.00011548 0.139512 -2659.48 -3.02486 205.39 ENERGY: 1186 308.5379 652.1734 602.0506 6.1455 -9582.5511 246.3842 2.1605 0.0000 0.0000 -7765.0990 0.0000 -7765.0990 -7765.0990 0.0000 3434.3872 3385.2928 49881.6000 3434.3872 3385.2928 BRACKET: 0.00010792 0.139512 -2659.48 -3.02486 17.8163 ENERGY: 1187 308.5342 652.1734 602.0518 6.1454 -9582.5504 246.3861 2.1604 0.0000 0.0000 -7765.0990 0.0000 -7765.0990 -7765.0990 0.0000 3434.3812 3385.3053 49881.6000 3434.3812 3385.3053 BRACKET: 8.39968e-07 5.67916e-06 -3.02486 1.13503 17.8163 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.27318 ENERGY: 1188 307.6531 650.4458 601.1144 6.1761 -9586.3871 244.7455 2.2071 0.0000 0.0000 -7774.0450 0.0000 -7774.0450 -7774.0450 0.0000 3418.6077 3400.9232 49881.6000 3418.6077 3400.9232 ENERGY: 1189 309.4383 650.2699 600.2635 6.3007 -9590.2506 243.3335 2.2550 0.0000 0.0000 -7778.3896 0.0000 -7778.3896 -7778.3896 0.0000 3394.5077 3417.4369 49881.6000 3394.5077 3417.4369 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 321.0567 654.5255 598.8229 6.8408 -9598.0651 241.2072 2.3546 0.0000 0.0000 -7773.2573 0.0000 -7773.2573 -7773.2573 0.0000 3320.8990 3452.7652 49881.6000 3320.8990 3452.7652 BRACKET: 0.00148385 5.13227 -13435.2 -4131.67 14521.6 ENERGY: 1191 311.0857 650.6853 599.9141 6.3866 -9591.9730 242.7814 2.2767 0.0000 0.0000 -7778.8432 0.0000 -7778.8432 -7778.8432 0.0000 3381.1179 3425.0043 49881.6000 3381.1179 3425.0043 BRACKET: 0.000989236 5.58592 -4131.67 -3.18205 14521.6 ENERGY: 1192 311.7892 650.9027 599.7954 6.4213 -9592.5785 242.5984 2.2843 0.0000 0.0000 -7778.7872 0.0000 -7778.7872 -7778.7872 0.0000 3376.0357 3427.7118 49881.6000 3376.0357 3427.7118 BRACKET: 0.000296271 0.453653 -4131.67 -3.18205 1447.17 ENERGY: 1193 311.1531 650.7054 599.9021 6.3899 -9592.0334 242.7628 2.2774 0.0000 0.0000 -7778.8425 0.0000 -7778.8425 -7778.8425 0.0000 3380.6196 3425.2748 49881.6000 3380.6196 3425.2748 BRACKET: 0.000226975 0.453653 -4131.67 -3.18205 141.838 ENERGY: 1194 311.0924 650.6873 599.9129 6.3869 -9591.9790 242.7795 2.2768 0.0000 0.0000 -7778.8432 0.0000 -7778.8432 -7778.8432 0.0000 3381.0680 3425.0312 49881.6000 3381.0680 3425.0312 BRACKET: 7.6996e-06 0.000686296 -3.18205 11.3197 141.838 ENERGY: 1195 311.0903 650.6867 599.9133 6.3868 -9591.9771 242.7801 2.2767 0.0000 0.0000 -7778.8432 0.0000 -7778.8432 -7778.8432 0.0000 3381.0835 3425.0228 49881.6000 3381.0835 3425.0228 BRACKET: 7.16964e-06 0.000686296 6.79936 11.3197 141.838 ENERGY: 1196 311.0922 650.6872 599.9129 6.3869 -9591.9788 242.7796 2.2768 0.0000 0.0000 -7778.8432 0.0000 -7778.8432 -7778.8432 0.0000 3381.0699 3425.0301 49881.6000 3381.0699 3425.0301 BRACKET: 6.95869e-06 0.000686296 10.7724 11.3197 141.838 ENERGY: 1197 311.0924 650.6873 599.9129 6.3869 -9591.9790 242.7795 2.2768 0.0000 0.0000 -7778.8432 0.0000 -7778.8432 -7778.8432 0.0000 3381.0682 3425.0311 49881.6000 3381.0682 3425.0311 BRACKET: 6.93255e-06 0.000686296 11.265 11.3197 141.838 ENERGY: 1198 311.0924 650.6873 599.9129 6.3869 -9591.9790 242.7795 2.2768 0.0000 0.0000 -7778.8432 0.0000 -7778.8432 -7778.8432 0.0000 3381.0680 3425.0311 49881.6000 3381.0680 3425.0311 BRACKET: 6.92993e-06 0.000686296 11.3142 11.3197 141.838 ENERGY: 1199 311.0924 650.6873 599.9129 6.3869 -9591.9790 242.7795 2.2768 0.0000 0.0000 -7778.8432 0.0000 -7778.8432 -7778.8432 0.0000 3381.0680 3425.0312 49881.6000 3381.0680 3425.0312 BRACKET: 6.92967e-06 0.000686296 11.319 11.3197 141.838 Info: Initial time: 2 CPUs 0.277578 s/step 3.21271 days/ns 26444 kB memory TIMING: 1200 CPU: 430.059, 0.277578/step Wall: 430.059, 0.277578/step, 0.061684 hours remaining, 26444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 311.0924 650.6873 599.9129 6.3869 -9591.9790 242.7795 2.2768 0.0000 0.0000 -7778.8432 0.0000 -7778.8432 -7778.8432 0.0000 3381.0680 3425.0312 49881.6000 3381.0680 3425.0312 BRACKET: 2.90497e-11 1.33289e-06 11.319 11.3196 11.3197 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.35391 WRITING COORDINATES TO DCD FILE AT STEP 1200 ENERGY: 1201 309.8884 647.6551 598.8187 6.4891 -9594.2493 241.4618 2.3203 0.0000 0.0000 -7787.6158 0.0000 -7787.6158 -7787.6158 0.0000 3344.2253 3404.7752 49881.6000 3344.2253 3404.7752 ENERGY: 1202 311.2961 646.2598 597.8039 6.6446 -9596.5566 240.3601 2.3652 0.0000 0.0000 -7791.8268 0.0000 -7791.8268 -7791.8268 0.0000 3298.3285 3384.6763 49881.6000 3298.3285 3384.6763 ENERGY: 1203 321.9426 648.4388 596.0129 7.1093 -9601.2667 238.8234 2.4593 0.0000 0.0000 -7786.4803 0.0000 -7786.4803 -7786.4803 0.0000 3180.1079 3345.7285 49881.6000 3180.1079 3345.7285 BRACKET: 0.00140844 5.34644 -13832.1 -4093.67 15500 ENERGY: 1204 312.6589 646.1652 597.4031 6.7251 -9597.5301 239.9645 2.3844 0.0000 0.0000 -7792.2288 0.0000 -7792.2288 -7792.2288 0.0000 3276.5308 3376.4033 49881.6000 3276.5308 3376.4033 BRACKET: 0.000938959 5.74841 -4093.67 -10.0257 15500 ENERGY: 1205 313.2934 646.2050 597.2551 6.7578 -9597.9001 239.8251 2.3918 0.0000 0.0000 -7792.1720 0.0000 -7792.1720 -7792.1720 0.0000 3267.8767 3373.2840 49881.6000 3267.8767 3373.2840 BRACKET: 0.000270618 0.401969 -4093.67 -10.0257 1536.08 ENERGY: 1206 312.7194 646.1673 597.3882 6.7283 -9597.5675 239.9503 2.3852 0.0000 0.0000 -7792.2287 0.0000 -7792.2287 -7792.2287 0.0000 3275.6712 3376.0868 49881.6000 3275.6712 3376.0868 BRACKET: 0.000203784 0.401969 -4093.67 -10.0257 144.541 ENERGY: 1207 312.6761 646.1658 597.3988 6.7260 -9597.5405 239.9605 2.3847 0.0000 0.0000 -7792.2286 0.0000 -7792.2286 -7792.2286 0.0000 3276.2880 3376.3150 49881.6000 3276.2880 3376.3150 BRACKET: 0.000198474 0.401969 -4093.67 -10.0257 34.0149 ENERGY: 1208 312.6607 646.1653 597.4026 6.7252 -9597.5311 239.9641 2.3845 0.0000 0.0000 -7792.2287 0.0000 -7792.2287 -7792.2287 0.0000 3276.5065 3376.3944 49881.6000 3276.5065 3376.3944 BRACKET: 0.00019657 0.401969 -4093.67 -10.0257 -5.62172 ENERGY: 1209 312.6591 646.1652 597.4030 6.7251 -9597.5301 239.9645 2.3844 0.0000 0.0000 -7792.2287 0.0000 -7792.2287 -7792.2287 0.0000 3276.5283 3376.4024 49881.6000 3276.5283 3376.4024 BRACKET: 0.00019638 0.401969 -4093.67 -10.0257 -9.5851 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 312.6590 646.1652 597.4031 6.7251 -9597.5301 239.9645 2.3844 0.0000 0.0000 -7792.2287 0.0000 -7792.2287 -7792.2287 0.0000 3276.5305 3376.4032 49881.6000 3276.5305 3376.4032 BRACKET: 0.000196361 0.401969 -4093.67 -10.0257 -9.98175 ENERGY: 1211 312.6589 646.1652 597.4031 6.7251 -9597.5301 239.9645 2.3844 0.0000 0.0000 -7792.2288 0.0000 -7792.2288 -7792.2288 0.0000 3276.5307 3376.4033 49881.6000 3276.5307 3376.4033 BRACKET: 0.000196359 0.401969 -4093.67 -10.0257 -10.0212 ENERGY: 1212 312.6589 646.1652 597.4031 6.7251 -9597.5301 239.9645 2.3844 0.0000 0.0000 -7792.2288 0.0000 -7792.2288 -7792.2288 0.0000 3276.5308 3376.4033 49881.6000 3276.5308 3376.4033 BRACKET: 2.11586e-10 2.97721e-06 -10.0257 -10.0249 -10.0212 ENERGY: 1213 312.6589 646.1652 597.4031 6.7251 -9597.5301 239.9645 2.3844 0.0000 0.0000 -7792.2288 0.0000 -7792.2288 -7792.2288 0.0000 3276.5308 3376.4033 49881.6000 3276.5308 3376.4033 BRACKET: 4.02013e-11 3.89398e-06 -10.0257 -10.0249 -10.0248 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.48605 ENERGY: 1214 309.7957 642.0954 596.2663 6.7876 -9598.3878 239.8548 2.4404 0.0000 0.0000 -7801.1476 0.0000 -7801.1476 -7801.1476 0.0000 3270.1309 3312.8818 49881.6000 3270.1309 3312.8818 ENERGY: 1215 309.7273 639.2745 595.2100 6.9111 -9599.2854 239.9713 2.4981 0.0000 0.0000 -7805.6931 0.0000 -7805.6931 -7805.6931 0.0000 3307.7123 3303.0161 49881.6000 3307.7123 3303.0161 ENERGY: 1216 317.9970 637.3622 593.3415 7.3409 -9601.1908 240.9064 2.6185 0.0000 0.0000 -7801.6244 0.0000 -7801.6244 -7801.6244 0.0000 3232.0429 3161.5165 49881.6000 3232.0429 3161.5165 BRACKET: 0.0013406 4.5455 -15070.1 -5270.12 14392.5 ENERGY: 1217 310.8442 638.2742 594.6767 7.0025 -9599.7812 240.1290 2.5297 0.0000 0.0000 -7806.3248 0.0000 -7806.3248 -7806.3248 0.0000 3278.2366 3252.0732 49881.6000 3278.2366 3252.0732 BRACKET: 0.000893733 4.70044 -5270.12 -4.82027 14392.5 ENERGY: 1218 311.2889 638.0635 594.5353 7.0305 -9599.9187 240.1837 2.5385 0.0000 0.0000 -7806.2784 0.0000 -7806.2784 -7806.2784 0.0000 3274.4938 3242.9596 49881.6000 3274.4938 3242.9596 BRACKET: 0.000305154 0.631717 -5270.12 -4.82027 1432.4 ENERGY: 1219 310.8860 638.2520 594.6624 7.0052 -9599.7947 240.1343 2.5306 0.0000 0.0000 -7806.3242 0.0000 -7806.3242 -7806.3242 0.0000 3277.8732 3251.1635 49881.6000 3277.8732 3251.1635 BRACKET: 0.000246296 0.631717 -5270.12 -4.82027 138.879 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 310.8483 638.2720 594.6752 7.0028 -9599.7825 240.1295 2.5298 0.0000 0.0000 -7806.3248 0.0000 -7806.3248 -7806.3248 0.0000 3278.2003 3251.9822 49881.6000 3278.2003 3251.9822 BRACKET: 0.000240411 0.631717 -5270.12 -4.82027 9.54998 ENERGY: 1221 310.8446 638.2740 594.6765 7.0025 -9599.7813 240.1291 2.5298 0.0000 0.0000 -7806.3248 0.0000 -7806.3248 -7806.3248 0.0000 3278.2329 3252.0641 49881.6000 3278.2329 3252.0641 BRACKET: 0.000239822 0.631717 -5270.12 -4.82027 -3.38327 ENERGY: 1222 310.8442 638.2742 594.6767 7.0025 -9599.7812 240.1290 2.5297 0.0000 0.0000 -7806.3248 0.0000 -7806.3248 -7806.3248 0.0000 3278.2362 3252.0723 49881.6000 3278.2362 3252.0723 BRACKET: 0.000239763 0.631717 -5270.12 -4.82027 -4.67643 ENERGY: 1223 310.8442 638.2742 594.6767 7.0025 -9599.7812 240.1290 2.5297 0.0000 0.0000 -7806.3248 0.0000 -7806.3248 -7806.3248 0.0000 3278.2365 3252.0731 49881.6000 3278.2365 3252.0731 BRACKET: 0.000239757 0.631717 -5270.12 -4.82027 -4.80571 ENERGY: 1224 310.8442 638.2742 594.6767 7.0025 -9599.7812 240.1290 2.5297 0.0000 0.0000 -7806.3248 0.0000 -7806.3248 -7806.3248 0.0000 3278.2366 3252.0732 49881.6000 3278.2366 3252.0732 BRACKET: 0.000239757 0.631717 -5270.12 -4.82027 -4.81873 ENERGY: 1225 310.8442 638.2742 594.6767 7.0025 -9599.7812 240.1290 2.5297 0.0000 0.0000 -7806.3248 0.0000 -7806.3248 -7806.3248 0.0000 3278.2366 3252.0732 49881.6000 3278.2366 3252.0732 BRACKET: 6.53976e-11 5.21751e-06 -4.82027 -4.82018 -4.81873 ENERGY: 1226 310.8442 638.2742 594.6767 7.0025 -9599.7812 240.1290 2.5297 0.0000 0.0000 -7806.3248 0.0000 -7806.3248 -7806.3248 0.0000 3278.2366 3252.0732 49881.6000 3278.2366 3252.0732 BRACKET: 5.88579e-11 7.34472e-06 -4.82018 -4.81988 -4.81873 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.42195 ENERGY: 1227 308.8794 636.3218 593.4557 7.0206 -9602.5189 239.1299 2.5914 0.0000 0.0000 -7815.1202 0.0000 -7815.1202 -7815.1202 0.0000 3220.4308 3246.3988 49881.6000 3220.4308 3246.3988 ENERGY: 1228 309.4666 635.3741 592.3119 7.0979 -9605.2968 238.3589 2.6544 0.0000 0.0000 -7820.0329 0.0000 -7820.0329 -7820.0329 0.0000 3153.4185 3240.9835 49881.6000 3153.4185 3240.9835 ENERGY: 1229 318.3176 636.4951 590.2597 7.4343 -9610.9730 237.5212 2.7847 0.0000 0.0000 -7818.1606 0.0000 -7818.1606 -7818.1606 0.0000 2987.9254 3227.1258 49881.6000 2987.9254 3227.1258 BRACKET: 0.00132938 4.91271 -15469.3 -6697.89 10940.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 311.6232 635.3262 591.4947 7.1969 -9607.4348 237.9284 2.7033 0.0000 0.0000 -7821.1622 0.0000 -7821.1622 -7821.1622 0.0000 3091.1889 3231.9186 49881.6000 3091.1889 3231.9186 BRACKET: 0.000886253 3.00163 -6697.89 -10.5507 10940.4 ENERGY: 1231 312.1152 635.3735 591.3657 7.2164 -9607.7849 237.8711 2.7113 0.0000 0.0000 -7821.1317 0.0000 -7821.1317 -7821.1317 0.0000 3081.4932 3231.4134 49881.6000 3081.4932 3231.4134 BRACKET: 0.000391809 1.1293 -6697.89 -10.5507 1081.92 ENERGY: 1232 311.6706 635.3303 591.4817 7.1988 -9607.4698 237.9225 2.7041 0.0000 0.0000 -7821.1619 0.0000 -7821.1619 -7821.1619 0.0000 3090.2253 3231.8675 49881.6000 3090.2253 3231.8675 BRACKET: 0.000342365 1.1293 -6697.89 -10.5507 98.6792 ENERGY: 1233 311.6279 635.3266 591.4934 7.1971 -9607.4384 237.9278 2.7033 0.0000 0.0000 -7821.1622 0.0000 -7821.1622 -7821.1622 0.0000 3091.0922 3231.9132 49881.6000 3091.0922 3231.9132 BRACKET: 5.49382e-06 0.000355805 -10.5507 0.37326 98.6792 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.27687 ENERGY: 1234 309.3071 633.7430 590.2609 6.9008 -9610.3137 238.1207 2.7655 0.0000 0.0000 -7829.2157 0.0000 -7829.2157 -7829.2157 0.0000 3106.3162 3243.4689 49881.6000 3106.3162 3243.4689 ENERGY: 1235 310.0116 633.0295 589.0976 6.6477 -9613.2377 238.5254 2.8291 0.0000 0.0000 -7833.0967 0.0000 -7833.0967 -7833.0967 0.0000 3112.3097 3254.4094 49881.6000 3112.3097 3254.4094 ENERGY: 1236 320.5001 634.2092 586.9813 6.2702 -9619.2160 239.9878 2.9609 0.0000 0.0000 -7828.3066 0.0000 -7828.3066 -7828.3066 0.0000 3097.1063 3274.9807 49881.6000 3097.1063 3274.9807 BRACKET: 0.00133651 4.79012 -13396.9 -4019.01 14780 ENERGY: 1237 311.2369 632.9898 588.6213 6.5526 -9614.5034 238.7642 2.8568 0.0000 0.0000 -7833.4818 0.0000 -7833.4818 -7833.4818 0.0000 3112.0950 3258.9448 49881.6000 3112.0950 3258.9448 BRACKET: 0.000891006 5.17519 -4019.01 -3.85423 14780 ENERGY: 1238 311.8264 633.0151 588.4495 6.5196 -9614.9688 238.8620 2.8671 0.0000 0.0000 -7833.4291 0.0000 -7833.4291 -7833.4291 0.0000 3111.6262 3260.6187 49881.6000 3111.6262 3260.6187 BRACKET: 0.000260619 0.385069 -4019.01 -3.85423 1472.5 ENERGY: 1239 311.2925 632.9913 588.6040 6.5492 -9614.5501 238.7737 2.8578 0.0000 0.0000 -7833.4813 0.0000 -7833.4813 -7833.4813 0.0000 3112.0563 3259.1109 49881.6000 3112.0563 3259.1109 BRACKET: 0.00019758 0.385069 -4019.01 -3.85423 143.764 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 311.2425 632.9899 588.6196 6.5523 -9614.5080 238.7651 2.8569 0.0000 0.0000 -7833.4818 0.0000 -7833.4818 -7833.4818 0.0000 3112.0913 3258.9615 49881.6000 3112.0913 3258.9615 BRACKET: 7.00429e-06 0.000425067 -3.85423 10.9072 143.764 ENERGY: 1241 311.2411 632.9899 588.6200 6.5523 -9614.5069 238.7649 2.8569 0.0000 0.0000 -7833.4818 0.0000 -7833.4818 -7833.4818 0.0000 3112.0922 3258.9574 49881.6000 3112.0922 3258.9574 BRACKET: 6.47643e-06 0.000425067 7.27022 10.9072 143.764 ENERGY: 1242 311.2422 632.9899 588.6197 6.5523 -9614.5078 238.7651 2.8569 0.0000 0.0000 -7833.4818 0.0000 -7833.4818 -7833.4818 0.0000 3112.0915 3258.9608 49881.6000 3112.0915 3258.9608 BRACKET: 6.3332e-06 0.000425067 10.2888 10.9072 143.764 ENERGY: 1243 311.2424 632.9899 588.6196 6.5523 -9614.5080 238.7651 2.8569 0.0000 0.0000 -7833.4818 0.0000 -7833.4818 -7833.4818 0.0000 3112.0913 3258.9614 49881.6000 3112.0913 3258.9614 BRACKET: 6.3068e-06 0.000425067 10.8454 10.9072 143.764 ENERGY: 1244 311.2425 632.9899 588.6196 6.5523 -9614.5080 238.7651 2.8569 0.0000 0.0000 -7833.4818 0.0000 -7833.4818 -7833.4818 0.0000 3112.0913 3258.9615 49881.6000 3112.0913 3258.9615 BRACKET: 6.30416e-06 0.000425067 10.9011 10.9072 143.764 ENERGY: 1245 311.2425 632.9899 588.6196 6.5523 -9614.5080 238.7651 2.8569 0.0000 0.0000 -7833.4818 0.0000 -7833.4818 -7833.4818 0.0000 3112.0913 3258.9615 49881.6000 3112.0913 3258.9615 BRACKET: 6.30389e-06 0.000425067 10.9065 10.9072 143.764 ENERGY: 1246 311.2425 632.9899 588.6196 6.5523 -9614.5080 238.7651 2.8569 0.0000 0.0000 -7833.4818 0.0000 -7833.4818 -7833.4818 0.0000 3112.0913 3258.9615 49881.6000 3112.0913 3258.9615 BRACKET: 6.30387e-06 0.000425067 10.907 10.9072 143.764 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.30749 ENERGY: 1247 309.1041 631.2573 587.3376 6.2736 -9617.3511 238.9922 2.9193 0.0000 0.0000 -7841.4668 0.0000 -7841.4668 -7841.4668 0.0000 3073.0107 3185.8324 49881.6000 3073.0107 3185.8324 ENERGY: 1248 309.8119 630.3436 586.1243 6.0379 -9620.2310 239.4095 2.9831 0.0000 0.0000 -7845.5207 0.0000 -7845.5207 -7845.5207 0.0000 3025.4521 3112.8619 49881.6000 3025.4521 3112.8619 ENERGY: 1249 319.7724 630.9785 583.9057 5.6963 -9626.1030 240.8298 3.1149 0.0000 0.0000 -7841.8055 0.0000 -7841.8055 -7841.8055 0.0000 2905.3020 2967.8446 49881.6000 2905.3020 2967.8446 BRACKET: 0.00129391 4.05384 -13963.1 -4837.92 13478.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 311.3377 630.1919 585.5103 5.9307 -9621.7684 239.7084 3.0174 0.0000 0.0000 -7846.0720 0.0000 -7846.0720 -7846.0720 0.0000 2996.9395 3074.4036 49881.6000 2996.9395 3074.4036 BRACKET: 0.00086261 4.26655 -4837.92 -2.68228 13478.8 ENERGY: 1251 311.9036 630.1905 585.3431 5.9030 -9622.1988 239.8012 3.0270 0.0000 0.0000 -7846.0304 0.0000 -7846.0304 -7846.0304 0.0000 2988.6036 3063.7325 49881.6000 2988.6036 3063.7325 BRACKET: 0.000291617 0.551336 -4837.92 -2.68228 1342.88 ENERGY: 1252 311.3916 630.1910 585.4935 5.9279 -9621.8115 239.7175 3.0183 0.0000 0.0000 -7846.0718 0.0000 -7846.0718 -7846.0718 0.0000 2996.1129 3073.3350 49881.6000 2996.1129 3073.3350 BRACKET: 0.000234518 0.551336 -4837.92 -2.68228 131.857 ENERGY: 1253 311.3431 630.1918 585.5086 5.9304 -9621.7728 239.7093 3.0175 0.0000 0.0000 -7846.0721 0.0000 -7846.0721 -7846.0721 0.0000 2996.8562 3074.2959 49881.6000 2996.8562 3074.2959 BRACKET: 6.34436e-06 0.000346856 -2.68228 10.7729 131.857 ENERGY: 1254 311.3426 630.1918 585.5088 5.9304 -9621.7724 239.7092 3.0175 0.0000 0.0000 -7846.0721 0.0000 -7846.0721 -7846.0721 0.0000 2996.8644 3074.3066 49881.6000 2996.8644 3074.3066 BRACKET: 6.34436e-07 9.85219e-05 -2.68228 9.42802 10.7729 ENERGY: 1255 311.3421 630.1918 585.5090 5.9304 -9621.7720 239.7091 3.0174 0.0000 0.0000 -7846.0721 0.0000 -7846.0721 -7846.0721 0.0000 2996.8718 3074.3162 49881.6000 2996.8718 3074.3162 BRACKET: 1.20543e-07 1.37916e-05 8.21711 9.42802 10.7729 ENERGY: 1256 311.3425 630.1918 585.5088 5.9304 -9621.7723 239.7092 3.0175 0.0000 0.0000 -7846.0721 0.0000 -7846.0721 -7846.0721 0.0000 2996.8651 3074.3075 49881.6000 2996.8651 3074.3075 BRACKET: 6.91535e-08 9.00393e-06 9.30687 9.42802 10.7729 ENERGY: 1257 311.3425 630.1918 585.5088 5.9304 -9621.7724 239.7092 3.0175 0.0000 0.0000 -7846.0721 0.0000 -7846.0721 -7846.0721 0.0000 2996.8645 3074.3066 49881.6000 2996.8645 3074.3066 BRACKET: 6.40146e-08 6.7254e-06 9.41574 9.42802 10.7729 ENERGY: 1258 311.3426 630.1918 585.5088 5.9304 -9621.7724 239.7092 3.0175 0.0000 0.0000 -7846.0721 0.0000 -7846.0721 -7846.0721 0.0000 2996.8644 3074.3066 49881.6000 2996.8644 3074.3066 BRACKET: 6.35007e-08 6.7254e-06 9.42668 9.42802 10.7729 ENERGY: 1259 311.3426 630.1918 585.5088 5.9304 -9621.7724 239.7092 3.0175 0.0000 0.0000 -7846.0721 0.0000 -7846.0721 -7846.0721 0.0000 2996.8644 3074.3066 49881.6000 2996.8644 3074.3066 BRACKET: 5.70992e-11 1.28433e-06 9.42668 9.42787 9.42802 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.16526 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 308.1223 629.2300 584.1176 5.7943 -9623.2695 239.2259 3.0749 0.0000 0.0000 -7853.7043 0.0000 -7853.7043 -7853.7043 0.0000 3039.1638 3098.3649 49881.6000 3039.1638 3098.3649 ENERGY: 1261 307.3745 629.1264 582.8001 5.7071 -9624.7972 238.9243 3.1335 0.0000 0.0000 -7857.7313 0.0000 -7857.7313 -7857.7313 0.0000 3073.5749 3122.7495 49881.6000 3073.5749 3122.7495 ENERGY: 1262 313.2909 631.4992 580.3890 5.6784 -9627.9632 238.8750 3.2540 0.0000 0.0000 -7854.9766 0.0000 -7854.9766 -7854.9766 0.0000 3118.6902 3172.4818 49881.6000 3118.6902 3172.4818 BRACKET: 0.00130608 4.02699 -13385.9 -5115.3 11457.1 ENERGY: 1263 308.1474 629.4918 582.0232 5.6775 -9625.7581 238.8296 3.1702 0.0000 0.0000 -7858.4183 0.0000 -7858.4183 -7858.4183 0.0000 3090.9182 3138.0067 49881.6000 3090.9182 3138.0067 BRACKET: 0.000870722 3.44167 -5115.3 -1.14313 11457.1 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.17222 ENERGY: 1264 306.8799 627.5211 580.7183 5.7303 -9628.9735 239.1136 3.2321 0.0000 0.0000 -7865.7781 0.0000 -7865.7781 -7865.7781 0.0000 3115.7850 3142.9279 49881.6000 3115.7850 3142.9279 ENERGY: 1265 308.1029 626.5496 579.4776 5.8138 -9632.2252 239.5590 3.2950 0.0000 0.0000 -7869.4274 0.0000 -7869.4274 -7869.4274 0.0000 3132.5626 3147.8407 49881.6000 3132.5626 3147.8407 ENERGY: 1266 318.0242 627.5920 577.1909 6.0737 -9638.8321 240.9453 3.4238 0.0000 0.0000 -7865.5821 0.0000 -7865.5821 -7865.5821 0.0000 3141.8965 3157.7059 49881.6000 3141.8965 3157.7059 BRACKET: 0.00127246 3.84527 -12974 -4225.82 13293.6 ENERGY: 1267 309.5837 626.4372 578.9020 5.8652 -9633.8034 239.8324 3.3257 0.0000 0.0000 -7869.8572 0.0000 -7869.8572 -7869.8572 0.0000 3137.7880 3150.2322 49881.6000 3137.7880 3150.2322 BRACKET: 0.00084831 4.27505 -4225.82 -3.2344 13293.6 ENERGY: 1268 310.1693 626.4498 578.7242 5.8828 -9634.3025 239.9263 3.3354 0.0000 0.0000 -7869.8147 0.0000 -7869.8147 -7869.8147 0.0000 3139.0496 3150.9921 49881.6000 3139.0496 3150.9921 BRACKET: 0.00026901 0.429776 -4225.82 -3.2344 1325.28 ENERGY: 1269 309.6396 626.4375 578.8842 5.8669 -9633.8531 239.8416 3.3267 0.0000 0.0000 -7869.8567 0.0000 -7869.8567 -7869.8567 0.0000 3137.9227 3150.3084 49881.6000 3137.9227 3150.3084 BRACKET: 0.00021108 0.429776 -4225.82 -3.2344 129.611 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 309.5892 626.4373 578.9003 5.8653 -9633.8083 239.8333 3.3258 0.0000 0.0000 -7869.8572 0.0000 -7869.8572 -7869.8572 0.0000 3137.8015 3150.2398 49881.6000 3137.8015 3150.2398 BRACKET: 0.000205287 0.429776 -4225.82 -3.2344 10.0499 ENERGY: 1271 309.5851 626.4372 578.9016 5.8652 -9633.8046 239.8326 3.3257 0.0000 0.0000 -7869.8572 0.0000 -7869.8572 -7869.8572 0.0000 3137.7914 3150.2342 49881.6000 3137.7914 3150.2342 BRACKET: 0.000204807 0.429776 -4225.82 -3.2344 0.150853 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.22046 ENERGY: 1272 308.9516 624.9281 577.6409 6.0169 -9638.3208 239.9756 3.3903 0.0000 0.0000 -7877.4175 0.0000 -7877.4175 -7877.4175 0.0000 3094.9390 3115.6868 49881.6000 3094.9390 3115.6868 ENERGY: 1273 310.3401 624.2916 576.4533 6.2031 -9642.8703 240.2858 3.4561 0.0000 0.0000 -7881.8403 0.0000 -7881.8403 -7881.8403 0.0000 3044.4588 3081.7474 49881.6000 3044.4588 3081.7474 ENERGY: 1274 319.1936 625.6455 574.3005 6.6795 -9652.0652 241.4191 3.5909 0.0000 0.0000 -7881.2361 0.0000 -7881.2361 -7881.2361 0.0000 2920.4401 3015.5555 49881.6000 2920.4401 3015.5555 BRACKET: 0.00123307 4.42277 -14578.6 -6936.39 8421.22 ENERGY: 1275 313.3381 624.4692 575.4431 6.4013 -9647.0111 240.7125 3.5165 0.0000 0.0000 -7883.1304 0.0000 -7883.1304 -7883.1304 0.0000 2992.2272 3051.5721 49881.6000 2992.2272 3051.5721 BRACKET: 0.000822047 1.89439 -6936.39 -7.5041 8421.22 ENERGY: 1276 313.8139 624.5394 575.3248 6.4272 -9647.5149 240.7738 3.5239 0.0000 0.0000 -7883.1119 0.0000 -7883.1119 -7883.1119 0.0000 2985.4643 3047.9404 49881.6000 2985.4643 3047.9404 BRACKET: 0.000416683 1.29018 -6936.39 -7.5041 833.704 ENERGY: 1277 313.3845 624.4757 575.4312 6.4039 -9647.0614 240.7186 3.5172 0.0000 0.0000 -7883.1303 0.0000 -7883.1303 -7883.1303 0.0000 2991.5555 3051.2089 49881.6000 2991.5555 3051.2089 BRACKET: 0.000376147 1.29018 -6936.39 -7.5041 76.5983 ENERGY: 1278 313.3427 624.4698 575.4419 6.4015 -9647.0161 240.7131 3.5165 0.0000 0.0000 -7883.1305 0.0000 -7883.1305 -7883.1305 0.0000 2992.1601 3051.5357 49881.6000 2992.1601 3051.5357 BRACKET: 4.50404e-06 0.000172727 -7.5041 0.906706 76.5983 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.03903 ENERGY: 1279 311.3855 622.1385 574.2760 6.4033 -9649.2365 241.3457 3.5821 0.0000 0.0000 -7890.1054 0.0000 -7890.1054 -7890.1054 0.0000 3038.1528 3057.0901 49881.6000 3038.1528 3057.0901 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 311.5523 620.6426 573.1772 6.4394 -9651.4871 242.1257 3.6486 0.0000 0.0000 -7893.9014 0.0000 -7893.9014 -7893.9014 0.0000 3076.6435 3062.7628 49881.6000 3076.6435 3062.7628 ENERGY: 1281 318.2634 620.1450 571.1837 6.6132 -9656.0723 244.1370 3.7845 0.0000 0.0000 -7891.9456 0.0000 -7891.9456 -7891.9456 0.0000 3131.5352 3074.9136 49881.6000 3131.5352 3074.9136 BRACKET: 0.0012605 3.79599 -12819.2 -5248.56 9908.65 ENERGY: 1282 312.9137 620.0945 572.4557 6.4844 -9653.0629 242.7537 3.6952 0.0000 0.0000 -7894.6658 0.0000 -7894.6658 -7894.6658 0.0000 3099.0088 3066.8647 49881.6000 3099.0088 3066.8647 BRACKET: 0.000840333 2.72022 -5248.56 -1.86757 9908.65 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.85016 ENERGY: 1283 310.5904 619.6613 571.2813 6.4368 -9655.8811 242.9392 3.7623 0.0000 0.0000 -7901.2098 0.0000 -7901.2098 -7901.2098 0.0000 3030.3759 3031.7293 49881.6000 3030.3759 3031.7293 ENERGY: 1284 310.1540 619.9656 570.1651 6.4107 -9658.7200 243.2630 3.8302 0.0000 0.0000 -7904.9315 0.0000 -7904.9315 -7904.9315 0.0000 2950.2606 2992.0367 49881.6000 2950.2606 2992.0367 ENERGY: 1285 314.9507 622.7982 568.1094 6.4244 -9664.4594 244.3319 3.9689 0.0000 0.0000 -7903.8759 0.0000 -7903.8759 -7903.8759 0.0000 2780.1174 2923.5444 49881.6000 2780.1174 2923.5444 BRACKET: 0.00128946 3.72167 -11943.6 -5369.98 7838.82 ENERGY: 1286 311.1929 620.7596 569.2999 6.4055 -9661.0470 243.6296 3.8862 0.0000 0.0000 -7905.8732 0.0000 -7905.8732 -7905.8732 0.0000 2884.1093 2963.9029 49881.6000 2884.1093 2963.9029 BRACKET: 0.000859639 1.99735 -5369.98 -5.68866 7838.82 ENERGY: 1287 311.4489 620.9164 569.1771 6.4060 -9661.3877 243.6908 3.8944 0.0000 0.0000 -7905.8540 0.0000 -7905.8540 -7905.8540 0.0000 2874.1073 2959.8247 49881.6000 2874.1073 2959.8247 BRACKET: 0.000400807 0.94177 -5369.98 -5.68866 777.305 ENERGY: 1288 311.2173 620.7748 569.2876 6.4056 -9661.0811 243.6356 3.8870 0.0000 0.0000 -7905.8731 0.0000 -7905.8731 -7905.8731 0.0000 2883.1134 2963.4949 49881.6000 2883.1134 2963.4949 BRACKET: 0.000354924 0.94177 -5369.98 -5.68866 72.5928 ENERGY: 1289 311.1954 620.7611 569.2987 6.4055 -9661.0505 243.6302 3.8863 0.0000 0.0000 -7905.8732 0.0000 -7905.8732 -7905.8732 0.0000 2884.0098 2963.8621 49881.6000 2884.0098 2963.8621 BRACKET: 5.09813e-06 0.000167497 -5.68866 2.13929 72.5928 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 311.1951 620.7610 569.2988 6.4055 -9661.0501 243.6302 3.8863 0.0000 0.0000 -7905.8732 0.0000 -7905.8732 -7905.8732 0.0000 2884.0198 2963.8662 49881.6000 2884.0198 2963.8662 BRACKET: 4.6393e-06 0.000167497 1.35643 2.13929 72.5928 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.00045 ENERGY: 1291 309.3269 619.1801 568.1171 6.2159 -9664.2310 244.8204 3.9568 0.0000 0.0000 -7912.6137 0.0000 -7912.6137 -7912.6137 0.0000 2892.7854 2968.7594 49881.6000 2892.7854 2968.7594 ENERGY: 1292 309.1721 618.3473 566.9935 6.0563 -9667.4405 246.1543 4.0284 0.0000 0.0000 -7916.6886 0.0000 -7916.6886 -7916.6886 0.0000 2894.3678 2973.7193 49881.6000 2894.3678 2973.7193 ENERGY: 1293 314.0174 618.9146 564.9234 5.8259 -9673.9490 249.2632 4.1747 0.0000 0.0000 -7916.8297 0.0000 -7916.8297 -7916.8297 0.0000 2875.8856 2983.7531 49881.6000 2875.8856 2983.7531 ENERGY: 1294 344.5181 628.9169 561.5127 5.7110 -9687.3110 257.3343 4.4798 0.0000 0.0000 -7884.8383 0.0000 -7884.8383 -7884.8383 0.0000 2733.9955 2986.2057 49881.6000 2733.9955 2986.2057 BRACKET: 0.00242145 31.9915 -6797.16 6456.32 33258.1 ENERGY: 1295 310.7984 618.2674 565.9014 5.9234 -9670.7646 247.6753 4.1030 0.0000 0.0000 -7918.0957 0.0000 -7918.0957 -7918.0957 0.0000 2869.5107 2959.8690 49881.6000 2869.5107 2959.8690 BRACKET: 0.00080715 1.40713 -6797.16 -3.93378 6456.32 ENERGY: 1296 311.0467 618.3005 565.8011 5.9124 -9671.0818 247.8277 4.1101 0.0000 0.0000 -7918.0833 0.0000 -7918.0833 -7918.0833 0.0000 2868.5540 2960.3534 49881.6000 2868.5540 2960.3534 BRACKET: 0.000453511 1.40713 -6797.16 -3.93378 641.297 ENERGY: 1297 310.8225 618.2704 565.8914 5.9223 -9670.7961 247.6905 4.1037 0.0000 0.0000 -7918.0954 0.0000 -7918.0954 -7918.0954 0.0000 2869.4198 2959.9191 49881.6000 2869.4198 2959.9191 BRACKET: 0.000418148 1.40713 -6797.16 -3.93378 60.583 ENERGY: 1298 310.8008 618.2677 565.9004 5.9233 -9670.7677 247.6768 4.1030 0.0000 0.0000 -7918.0957 0.0000 -7918.0957 -7918.0957 0.0000 2869.5015 2959.8739 49881.6000 2869.5015 2959.8739 BRACKET: 0.000414611 1.40713 -6797.16 -3.93378 2.51782 ENERGY: 1299 310.7989 618.2674 565.9012 5.9234 -9670.7652 247.6756 4.1030 0.0000 0.0000 -7918.0957 0.0000 -7918.0957 -7918.0957 0.0000 2869.5089 2959.8699 49881.6000 2869.5089 2959.8699 BRACKET: 0.000414297 1.40713 -6797.16 -3.93378 -2.64495 Info: Initial time: 2 CPUs 0.244336 s/step 2.82796 days/ns 26444 kB memory TIMING: 1300 CPU: 454.492, 0.244336/step Wall: 454.492, 0.244336/step, 0.0475098 hours remaining, 26444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 310.7985 618.2674 565.9014 5.9234 -9670.7647 247.6754 4.1030 0.0000 0.0000 -7918.0957 0.0000 -7918.0957 -7918.0957 0.0000 2869.5104 2959.8692 49881.6000 2869.5104 2959.8692 BRACKET: 0.000414232 1.40713 -6797.16 -3.93378 -3.71212 WRITING COORDINATES TO DCD FILE AT STEP 1300 ENERGY: 1301 310.7984 618.2674 565.9014 5.9234 -9670.7646 247.6753 4.1030 0.0000 0.0000 -7918.0957 0.0000 -7918.0957 -7918.0957 0.0000 2869.5107 2959.8690 49881.6000 2869.5107 2959.8690 BRACKET: 0.00041422 1.40713 -6797.16 -3.93378 -3.91159 ENERGY: 1302 310.7984 618.2674 565.9014 5.9234 -9670.7646 247.6753 4.1030 0.0000 0.0000 -7918.0957 0.0000 -7918.0957 -7918.0957 0.0000 2869.5107 2959.8690 49881.6000 2869.5107 2959.8690 BRACKET: 0.000414218 1.40713 -6797.16 -3.93378 -3.93156 ENERGY: 1303 310.7984 618.2674 565.9014 5.9234 -9670.7646 247.6753 4.1030 0.0000 0.0000 -7918.0957 0.0000 -7918.0957 -7918.0957 0.0000 2869.5107 2959.8690 49881.6000 2869.5107 2959.8690 BRACKET: 0.000414218 1.40713 -6797.16 -3.93378 -3.93366 ENERGY: 1304 310.7984 618.2674 565.9014 5.9234 -9670.7646 247.6753 4.1030 0.0000 0.0000 -7918.0957 0.0000 -7918.0957 -7918.0957 0.0000 2869.5107 2959.8690 49881.6000 2869.5107 2959.8690 BRACKET: 0.000414218 1.40713 -6797.16 -3.93378 -3.93372 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.86788 ENERGY: 1305 310.4257 618.1066 563.7877 5.9869 -9679.4354 248.6849 4.2521 0.0000 0.0000 -7928.1915 0.0000 -7928.1915 -7928.1915 0.0000 2735.6225 2887.2541 49881.6000 2735.6225 2887.2541 ENERGY: 1306 317.1556 620.5582 561.9111 6.1609 -9688.1723 250.2255 4.4053 0.0000 0.0000 -7927.7557 0.0000 -7927.7557 -7927.7557 0.0000 2576.0242 2816.0269 49881.6000 2576.0242 2816.0269 BRACKET: 0.0016421 10.0958 -18678.8 -5899.13 6978.6 ENERGY: 1307 312.6289 618.9060 562.8970 6.0527 -9683.4363 249.3246 4.3219 0.0000 0.0000 -7929.3053 0.0000 -7929.3053 -7929.3053 0.0000 2665.5807 2854.3835 49881.6000 2665.5807 2854.3835 BRACKET: 0.000821052 1.54956 -5899.13 -5.91241 6978.6 ENERGY: 1308 312.9876 619.0367 562.7952 6.0620 -9683.9092 249.4075 4.3302 0.0000 0.0000 -7929.2900 0.0000 -7929.2900 -7929.2900 0.0000 2656.9604 2850.5255 49881.6000 2656.9604 2850.5255 BRACKET: 0.000421084 1.11384 -5899.13 -5.91241 690.923 ENERGY: 1309 312.6638 618.9188 562.8868 6.0536 -9683.4837 249.3328 4.3227 0.0000 0.0000 -7929.3052 0.0000 -7929.3052 -7929.3052 0.0000 2664.7213 2853.9969 49881.6000 2664.7213 2853.9969 BRACKET: 0.000381088 1.11384 -5899.13 -5.91241 63.7547 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 312.6338 618.9078 562.8956 6.0528 -9683.4429 249.3257 4.3220 0.0000 0.0000 -7929.3052 0.0000 -7929.3052 -7929.3052 0.0000 2665.4613 2854.3304 49881.6000 2665.4613 2854.3304 BRACKET: 0.000377268 1.11384 -5899.13 -5.91241 3.87199 ENERGY: 1311 312.6294 618.9062 562.8968 6.0527 -9683.4370 249.3247 4.3219 0.0000 0.0000 -7929.3053 0.0000 -7929.3053 -7929.3053 0.0000 2665.5687 2854.3780 49881.6000 2665.5687 2854.3780 BRACKET: 6.24231e-07 0.000123133 -5.91241 -4.9337 3.87199 ENERGY: 1312 312.6298 618.9064 562.8967 6.0527 -9683.4376 249.3248 4.3219 0.0000 0.0000 -7929.3053 0.0000 -7929.3053 -7929.3053 0.0000 2665.5578 2854.3732 49881.6000 2665.5578 2854.3732 BRACKET: 5.61808e-07 0.000132878 -4.9337 -4.05292 3.87199 ENERGY: 1313 312.6302 618.9065 562.8966 6.0527 -9683.4381 249.3249 4.3219 0.0000 0.0000 -7929.3053 0.0000 -7929.3053 -7929.3053 0.0000 2665.5481 2854.3688 49881.6000 2665.5481 2854.3688 BRACKET: 1.06743e-07 1.23962e-05 -4.9337 -4.05292 -3.26038 ENERGY: 1314 312.6299 618.9064 562.8967 6.0527 -9683.4377 249.3248 4.3219 0.0000 0.0000 -7929.3053 0.0000 -7929.3053 -7929.3053 0.0000 2665.5568 2854.3727 49881.6000 2665.5568 2854.3727 BRACKET: 6.1237e-08 1.65058e-05 -4.9337 -4.05292 -3.97349 ENERGY: 1315 312.6298 618.9064 562.8967 6.0527 -9683.4376 249.3248 4.3219 0.0000 0.0000 -7929.3053 0.0000 -7929.3053 -7929.3053 0.0000 2665.5577 2854.3731 49881.6000 2665.5577 2854.3731 BRACKET: 5.66864e-08 1.02824e-05 -4.9337 -4.05292 -4.04526 ENERGY: 1316 312.6298 618.9064 562.8967 6.0527 -9683.4376 249.3248 4.3219 0.0000 0.0000 -7929.3053 0.0000 -7929.3053 -7929.3053 0.0000 2665.5578 2854.3731 49881.6000 2665.5578 2854.3731 BRACKET: 5.62313e-08 9.74516e-06 -4.9337 -4.05292 -4.05216 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.94577 ENERGY: 1317 311.2505 616.2336 561.7701 6.1192 -9685.2424 249.7807 4.3923 0.0000 0.0000 -7935.6960 0.0000 -7935.6960 -7935.6960 0.0000 2735.1139 2882.9442 49881.6000 2735.1139 2882.9442 ENERGY: 1318 311.6591 614.1156 560.7038 6.2093 -9687.0692 250.3647 4.4636 0.0000 0.0000 -7939.5531 0.0000 -7939.5531 -7939.5531 0.0000 2797.9312 2911.7227 49881.6000 2797.9312 2911.7227 ENERGY: 1319 317.8330 611.5415 558.7551 6.4588 -9690.7829 251.9281 4.6085 0.0000 0.0000 -7939.6579 0.0000 -7939.6579 -7939.6579 0.0000 2903.7776 2970.3434 49881.6000 2903.7776 2970.3434 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 351.6384 613.0368 555.6101 7.2255 -9698.4601 256.7282 4.9081 0.0000 0.0000 -7909.3131 0.0000 -7909.3131 -7909.3131 0.0000 3032.3566 3088.1112 49881.6000 3032.3566 3088.1112 BRACKET: 0.00236204 30.3448 -6576.62 6315.03 32287.4 ENERGY: 1321 313.9177 612.5253 559.6785 6.3252 -9688.9527 251.0957 4.5371 0.0000 0.0000 -7940.8733 0.0000 -7940.8733 -7940.8733 0.0000 2851.5486 2937.7631 49881.6000 2851.5486 2937.7631 BRACKET: 0.000787348 1.32023 -6576.62 -1.59152 6315.03 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 2.0861 ENERGY: 1322 311.8292 611.1676 557.6205 6.4529 -9694.9689 252.3174 4.6804 0.0000 0.0000 -7950.9007 0.0000 -7950.9007 -7950.9007 0.0000 2799.5904 2849.5976 49881.6000 2799.5904 2849.5976 ENERGY: 1323 317.5347 612.4004 555.8071 6.6370 -9701.0487 254.1255 4.8274 0.0000 0.0000 -7949.7167 0.0000 -7949.7167 -7949.7167 0.0000 2720.1766 2763.5472 49881.6000 2720.1766 2763.5472 BRACKET: 0.00149739 10.0274 -20861 -5913.47 9089.82 ENERGY: 1324 313.1489 611.3442 556.8756 6.5188 -9697.3595 252.9591 4.7380 0.0000 0.0000 -7951.7750 0.0000 -7951.7750 -7951.7750 0.0000 2771.5510 2815.4051 49881.6000 2771.5510 2815.4051 BRACKET: 0.000748697 2.0583 -5913.47 -4.09862 9089.82 ENERGY: 1325 313.4588 611.4070 556.7647 6.5297 -9697.7274 253.0658 4.7469 0.0000 0.0000 -7951.7546 0.0000 -7951.7546 -7951.7546 0.0000 2766.8667 2810.1844 49881.6000 2766.8667 2810.1844 BRACKET: 0.000340694 0.874275 -5913.47 -4.09862 903.89 ENERGY: 1326 313.1786 611.3501 556.8645 6.5198 -9697.3962 252.9697 4.7389 0.0000 0.0000 -7951.7747 0.0000 -7951.7747 -7951.7747 0.0000 2771.0876 2814.8831 49881.6000 2771.0876 2814.8831 BRACKET: 0.000299893 0.874275 -5913.47 -4.09862 86.6831 ENERGY: 1327 313.1519 611.3448 556.8745 6.5189 -9697.3632 252.9601 4.7381 0.0000 0.0000 -7951.7750 0.0000 -7951.7750 -7951.7750 0.0000 2771.5046 2815.3529 49881.6000 2771.5046 2815.3529 BRACKET: 0.000295813 0.874275 -5913.47 -4.09862 4.97966 ENERGY: 1328 313.1492 611.3443 556.8755 6.5188 -9697.3599 252.9592 4.7380 0.0000 0.0000 -7951.7750 0.0000 -7951.7750 -7951.7750 0.0000 2771.5463 2815.3999 49881.6000 2771.5463 2815.3999 BRACKET: 0.000295406 0.874275 -5913.47 -4.09862 -3.18391 ENERGY: 1329 313.1489 611.3442 556.8756 6.5188 -9697.3595 252.9591 4.7380 0.0000 0.0000 -7951.7750 0.0000 -7951.7750 -7951.7750 0.0000 2771.5505 2815.4046 49881.6000 2771.5505 2815.4046 BRACKET: 0.000295364 0.874275 -5913.47 -4.09862 -4.00737 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 313.1489 611.3442 556.8756 6.5188 -9697.3595 252.9591 4.7380 0.0000 0.0000 -7951.7750 0.0000 -7951.7750 -7951.7750 0.0000 2771.5509 2815.4051 49881.6000 2771.5509 2815.4051 BRACKET: 0.00029536 0.874275 -5913.47 -4.09862 -4.08968 ENERGY: 1331 313.1489 611.3442 556.8756 6.5188 -9697.3595 252.9591 4.7380 0.0000 0.0000 -7951.7750 0.0000 -7951.7750 -7951.7750 0.0000 2771.5510 2815.4051 49881.6000 2771.5510 2815.4051 BRACKET: 0.00029536 0.874275 -5913.47 -4.09862 -4.09767 ENERGY: 1332 313.1489 611.3442 556.8756 6.5188 -9697.3595 252.9591 4.7380 0.0000 0.0000 -7951.7750 0.0000 -7951.7750 -7951.7750 0.0000 2771.5510 2815.4051 49881.6000 2771.5510 2815.4051 BRACKET: 0.00029536 0.874275 -5913.47 -4.09862 -4.09843 ENERGY: 1333 313.1489 611.3442 556.8756 6.5188 -9697.3595 252.9591 4.7380 0.0000 0.0000 -7951.7750 0.0000 -7951.7750 -7951.7750 0.0000 2771.5510 2815.4051 49881.6000 2771.5510 2815.4051 BRACKET: 0.00029536 0.874275 -5913.47 -4.09862 -4.09849 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.86417 ENERGY: 1334 313.1023 609.9737 555.8868 6.3835 -9701.3972 253.5684 4.8036 0.0000 0.0000 -7957.6789 0.0000 -7957.6789 -7957.6789 0.0000 2772.4341 2809.0865 49881.6000 2772.4341 2809.0865 ENERGY: 1335 315.0343 609.1409 554.9565 6.2846 -9705.4533 254.3072 4.8700 0.0000 0.0000 -7960.8598 0.0000 -7960.8598 -7960.8598 0.0000 2766.9439 2802.9890 49881.6000 2766.9439 2802.9890 ENERGY: 1336 324.8334 609.0852 553.2741 6.1956 -9713.6205 256.1855 5.0053 0.0000 0.0000 -7959.0414 0.0000 -7959.0414 -7959.0414 0.0000 2764.8273 2819.4544 49881.6000 2764.8273 2819.4544 BRACKET: 0.00116919 3.18093 -11653.8 -4663.47 9345.09 ENERGY: 1337 317.4207 608.8840 554.3693 6.2388 -9708.1676 254.8730 4.9147 0.0000 0.0000 -7961.4670 0.0000 -7961.4670 -7961.4670 0.0000 2788.1575 2827.4620 49881.6000 2788.1575 2827.4620 BRACKET: 0.000779461 2.42558 -4663.47 -0.11996 9345.09 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.76762 ENERGY: 1338 315.9726 608.0361 553.4099 6.0018 -9711.0582 255.5103 4.9786 0.0000 0.0000 -7967.1489 0.0000 -7967.1489 -7967.1489 0.0000 2812.1307 2832.1213 49881.6000 2812.1307 2832.1213 ENERGY: 1339 316.3213 607.6619 552.5112 5.8033 -9713.9604 256.2691 5.0431 0.0000 0.0000 -7970.3504 0.0000 -7970.3504 -7970.3504 0.0000 2829.9091 2836.7937 49881.6000 2829.9091 2836.7937 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 322.4065 608.3355 550.8984 5.5194 -9719.8209 258.1627 5.1745 0.0000 0.0000 -7969.3240 0.0000 -7969.3240 -7969.3240 0.0000 2846.5877 2845.9123 49881.6000 2846.5877 2845.9123 BRACKET: 0.00117394 3.20155 -11352 -5024.57 7655.65 ENERGY: 1341 317.8744 607.7020 551.8422 5.6728 -9716.2739 256.9591 5.0949 0.0000 0.0000 -7971.1285 0.0000 -7971.1285 -7971.1285 0.0000 2839.5161 2840.4269 49881.6000 2839.5161 2840.4269 BRACKET: 0.000782629 1.80454 -5024.57 -2.27745 7655.65 ENERGY: 1342 318.2099 607.7342 551.7437 5.6550 -9716.6273 257.0710 5.1028 0.0000 0.0000 -7971.1106 0.0000 -7971.1106 -7971.1106 0.0000 2840.6372 2840.9817 49881.6000 2840.6372 2840.9817 BRACKET: 0.000357544 0.778055 -5024.57 -2.27745 762.66 ENERGY: 1343 317.9068 607.7049 551.8323 5.6710 -9716.3094 256.9702 5.0957 0.0000 0.0000 -7971.1285 0.0000 -7971.1285 -7971.1285 0.0000 2839.6306 2840.4808 49881.6000 2839.6306 2840.4808 BRACKET: 4.72317e-05 0.0178972 -2.27745 74.2044 762.66 ENERGY: 1344 317.8907 607.7035 551.8372 5.6719 -9716.2918 256.9647 5.0953 0.0000 0.0000 -7971.1285 0.0000 -7971.1285 -7971.1285 0.0000 2839.5744 2840.4544 49881.6000 2839.5744 2840.4544 BRACKET: 4.48463e-05 0.0178972 36.3489 74.2044 762.66 ENERGY: 1345 317.8990 607.7042 551.8347 5.6714 -9716.3008 256.9675 5.0955 0.0000 0.0000 -7971.1284 0.0000 -7971.1284 -7971.1284 0.0000 2839.6040 2840.4685 49881.6000 2839.6040 2840.4685 BRACKET: 4.36433e-05 0.0178972 55.8297 74.2044 762.66 ENERGY: 1346 317.9045 607.7047 551.8330 5.6711 -9716.3068 256.9694 5.0956 0.0000 0.0000 -7971.1285 0.0000 -7971.1285 -7971.1285 0.0000 2839.6223 2840.4768 49881.6000 2839.6223 2840.4768 BRACKET: 1.13479e-06 7.82295e-05 55.8297 68.6844 74.2044 ENERGY: 1347 317.9033 607.7046 551.8333 5.6712 -9716.3056 256.9690 5.0956 0.0000 0.0000 -7971.1285 0.0000 -7971.1285 -7971.1285 0.0000 2839.6183 2840.4749 49881.6000 2839.6183 2840.4749 BRACKET: 7.93928e-07 8.56081e-05 55.8297 66.0437 68.6844 ENERGY: 1348 317.9026 607.7045 551.8336 5.6712 -9716.3048 256.9688 5.0956 0.0000 0.0000 -7971.1285 0.0000 -7971.1285 -7971.1285 0.0000 2839.6158 2840.4737 49881.6000 2839.6158 2840.4737 BRACKET: 6.30877e-07 8.65432e-05 55.8297 64.3717 66.0437 ENERGY: 1349 317.9021 607.7045 551.8337 5.6713 -9716.3043 256.9686 5.0956 0.0000 0.0000 -7971.1285 0.0000 -7971.1285 -7971.1285 0.0000 2839.6139 2840.4728 49881.6000 2839.6139 2840.4728 BRACKET: 5.27612e-07 9.99117e-05 55.8297 63.1676 64.3717 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 317.9018 607.7045 551.8338 5.6713 -9716.3039 256.9685 5.0955 0.0000 0.0000 -7971.1285 0.0000 -7971.1285 -7971.1285 0.0000 2839.6127 2840.4722 49881.6000 2839.6127 2840.4722 BRACKET: 1.2483e-07 1.33684e-05 62.35 63.1676 64.3717 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.68031 ENERGY: 1351 315.6812 607.0142 550.8481 5.4821 -9718.3147 257.5139 5.1602 0.0000 0.0000 -7976.6151 0.0000 -7976.6151 -7976.6151 0.0000 2832.1961 2837.4070 49881.6000 2832.1961 2837.4070 ENERGY: 1352 314.9402 606.8734 549.9165 5.3155 -9720.3397 258.1897 5.2256 0.0000 0.0000 -7979.8787 0.0000 -7979.8787 -7979.8787 0.0000 2819.2470 2834.7529 49881.6000 2819.2470 2834.7529 ENERGY: 1353 317.9045 608.2459 548.2173 5.0507 -9724.4309 259.9437 5.3587 0.0000 0.0000 -7979.7102 0.0000 -7979.7102 -7979.7102 0.0000 2776.8561 2830.8029 49881.6000 2776.8561 2830.8029 BRACKET: 0.00117758 3.2636 -11146.3 -5476.81 5916.9 ENERGY: 1354 315.6256 607.2580 549.0715 5.1767 -9722.3021 258.9657 5.2893 0.0000 0.0000 -7980.9153 0.0000 -7980.9153 -7980.9153 0.0000 2801.5766 2832.6058 49881.6000 2801.5766 2832.6058 BRACKET: 0.000785054 1.20512 -5476.81 -5.03855 5916.9 ENERGY: 1355 315.7815 607.3300 548.9834 5.1630 -9722.5148 259.0568 5.2962 0.0000 0.0000 -7980.9038 0.0000 -7980.9038 -7980.9038 0.0000 2799.3659 2832.3982 49881.6000 2799.3659 2832.3982 BRACKET: 0.000418454 1.03658 -5476.81 -5.03855 586.118 ENERGY: 1356 315.6405 607.2650 549.0627 5.1753 -9722.3236 258.9747 5.2900 0.0000 0.0000 -7980.9155 0.0000 -7980.9155 -7980.9155 0.0000 2801.3559 2832.5826 49881.6000 2801.3559 2832.5826 BRACKET: 4.07334e-05 0.0116477 -5.03855 54.0618 586.118 ENERGY: 1357 315.6364 607.2630 549.0651 5.1757 -9722.3176 258.9722 5.2898 0.0000 0.0000 -7980.9153 0.0000 -7980.9153 -7980.9153 0.0000 2801.4179 2832.5899 49881.6000 2801.4179 2832.5899 BRACKET: 3.77866e-05 0.0116477 37.7187 54.0618 586.118 ENERGY: 1358 315.6397 607.2646 549.0631 5.1754 -9722.3226 258.9743 5.2900 0.0000 0.0000 -7980.9155 0.0000 -7980.9155 -7980.9155 0.0000 2801.3667 2832.5836 49881.6000 2801.3667 2832.5836 BRACKET: 1.12649e-06 0.000133761 37.7187 51.1428 54.0618 ENERGY: 1359 315.6393 607.2644 549.0634 5.1754 -9722.3219 258.9740 5.2899 0.0000 0.0000 -7980.9155 0.0000 -7980.9155 -7980.9155 0.0000 2801.3731 2832.5842 49881.6000 2801.3731 2832.5842 BRACKET: 9.25321e-07 0.000134436 37.7187 49.3884 51.1428 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 315.6390 607.2643 549.0636 5.1755 -9722.3214 258.9738 5.2899 0.0000 0.0000 -7980.9155 0.0000 -7980.9155 -7980.9155 0.0000 2801.3780 2832.5846 49881.6000 2801.3780 2832.5846 BRACKET: 2.12656e-07 6.75e-07 48.0568 49.3884 51.1428 ENERGY: 1361 315.6392 607.2644 549.0635 5.1754 -9722.3217 258.9739 5.2899 0.0000 0.0000 -7980.9155 0.0000 -7980.9155 -7980.9155 0.0000 2801.3753 2832.5844 49881.6000 2801.3753 2832.5844 BRACKET: 9.17471e-08 3.61795e-06 48.0568 48.8084 49.3884 ENERGY: 1362 315.6391 607.2643 549.0635 5.1754 -9722.3217 258.9739 5.2899 0.0000 0.0000 -7980.9155 0.0000 -7980.9155 -7980.9155 0.0000 2801.3758 2832.5844 49881.6000 2801.3758 2832.5844 BRACKET: 5.06112e-08 2.94764e-06 48.654 48.8084 49.3884 ENERGY: 1363 315.6391 607.2643 549.0635 5.1754 -9722.3217 258.9739 5.2899 0.0000 0.0000 -7980.9155 0.0000 -7980.9155 -7980.9155 0.0000 2801.3754 2832.5844 49881.6000 2801.3754 2832.5844 BRACKET: 4.21307e-08 7.64458e-06 48.7771 48.8084 49.3884 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.65077 ENERGY: 1364 313.7478 606.0876 548.0447 5.0569 -9724.4550 259.8184 5.3500 0.0000 0.0000 -7986.3496 0.0000 -7986.3496 -7986.3496 0.0000 2798.0909 2811.9591 49881.6000 2798.0909 2811.9591 ENERGY: 1365 313.1190 605.4080 547.0831 4.9694 -9726.6074 260.7812 5.4108 0.0000 0.0000 -7989.8359 0.0000 -7989.8359 -7989.8359 0.0000 2798.4999 2800.8407 49881.6000 2798.4999 2800.8407 ENERGY: 1366 315.6619 605.5355 545.3331 4.8863 -9730.9622 263.0739 5.5347 0.0000 0.0000 -7990.9367 0.0000 -7990.9367 -7990.9367 0.0000 2764.2387 2760.9912 49881.6000 2764.2387 2760.9912 ENERGY: 1367 336.1057 611.7159 542.5333 5.0796 -9739.8776 269.2254 5.7917 0.0000 0.0000 -7969.4261 0.0000 -7969.4261 -7969.4261 0.0000 2629.1403 2684.7866 49881.6000 2629.1403 2684.7866 BRACKET: 0.0023301 21.5107 -6461.72 3639.97 24137.4 ENERGY: 1368 314.1617 605.2617 545.9362 4.9022 -9729.3875 262.1913 5.4898 0.0000 0.0000 -7991.4447 0.0000 -7991.4447 -7991.4447 0.0000 2779.1310 2775.2105 49881.6000 2779.1310 2775.2105 BRACKET: 0.000776699 1.60883 -6461.72 -3.75387 3639.97 ENERGY: 1369 314.2820 605.2775 545.8745 4.8999 -9729.5451 262.2767 5.4942 0.0000 0.0000 -7991.4403 0.0000 -7991.4403 -7991.4403 0.0000 2777.7671 2773.7779 49881.6000 2777.7671 2773.7779 BRACKET: 0.000525139 1.60883 -6461.72 -3.75387 360.146 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 314.1734 605.2631 545.9300 4.9019 -9729.4031 262.1998 5.4902 0.0000 0.0000 -7991.4446 0.0000 -7991.4446 -7991.4446 0.0000 2778.9973 2775.0686 49881.6000 2778.9973 2775.0686 BRACKET: 0.000499983 1.60883 -6461.72 -3.75387 32.6278 ENERGY: 1371 314.1628 605.2618 545.9356 4.9022 -9729.3891 262.1922 5.4898 0.0000 0.0000 -7991.4447 0.0000 -7991.4447 -7991.4447 0.0000 2779.1176 2775.1962 49881.6000 2779.1176 2775.1962 BRACKET: 2.79511e-06 0.000146581 -3.75387 -0.11548 32.6278 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.76406 ENERGY: 1372 314.9906 604.4007 544.1783 5.0292 -9737.3773 263.0256 5.6289 0.0000 0.0000 -8000.1240 0.0000 -8000.1240 -8000.1240 0.0000 2692.1871 2784.3076 49881.6000 2692.1871 2784.3076 ENERGY: 1373 321.1505 606.1196 542.6447 5.2852 -9745.4368 264.4168 5.7709 0.0000 0.0000 -8000.0492 0.0000 -8000.0492 -8000.0492 0.0000 2583.3830 2796.1181 49881.6000 2583.3830 2796.1181 BRACKET: 0.00147917 8.67932 -17640.6 -5827.9 6052.96 ENERGY: 1374 317.3515 604.9217 543.3965 5.1386 -9741.3296 263.6380 5.6984 0.0000 0.0000 -8001.1849 0.0000 -8001.1849 -8001.1849 0.0000 2641.4610 2789.7848 49881.6000 2641.4610 2789.7848 BRACKET: 0.000739587 1.13577 -5827.9 0.436229 6052.96 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.60923 ENERGY: 1375 316.4771 603.1764 542.5932 5.1245 -9743.2180 263.7944 5.7614 0.0000 0.0000 -8006.2910 0.0000 -8006.2910 -8006.2910 0.0000 2641.3589 2770.1670 49881.6000 2641.3589 2770.1670 ENERGY: 1376 316.8220 602.0960 541.8397 5.1213 -9745.1221 264.0810 5.8251 0.0000 0.0000 -8009.3370 0.0000 -8009.3370 -8009.3370 0.0000 2635.9498 2750.9491 49881.6000 2635.9498 2750.9491 ENERGY: 1377 321.1741 601.9225 540.4832 5.1475 -9748.9745 265.0547 5.9546 0.0000 0.0000 -8009.2380 0.0000 -8009.2380 -8009.2380 0.0000 2576.0327 2680.5502 49881.6000 2576.0327 2680.5502 BRACKET: 0.00114365 3.04601 -10688.7 -5283.21 5548.94 ENERGY: 1378 318.3351 601.6808 541.1526 5.1287 -9746.9938 264.4886 5.8880 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.9776 2727.0062 49881.6000 2619.9776 2727.0062 BRACKET: 0.000762435 1.08204 -5283.21 -1.91928 5548.94 ENERGY: 1379 318.5613 601.6738 541.0833 5.1301 -9747.1920 264.5388 5.8946 0.0000 0.0000 -8010.3102 0.0000 -8010.3102 -8010.3102 0.0000 2618.6530 2725.1608 49881.6000 2618.6530 2725.1608 BRACKET: 0.000411107 0.983011 -5283.21 -1.91928 552.657 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 318.3572 601.6798 541.1456 5.1288 -9747.0136 264.4935 5.8886 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.8477 2726.8216 49881.6000 2619.8477 2726.8216 BRACKET: 0.000375974 0.983011 -5283.21 -1.91928 53.5305 ENERGY: 1381 318.3373 601.6807 541.1519 5.1287 -9746.9958 264.4891 5.8880 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.9647 2726.9878 49881.6000 2619.9647 2726.9878 BRACKET: 3.90364e-06 5.24771e-05 -1.91928 3.62577 53.5305 ENERGY: 1382 318.3371 601.6807 541.1520 5.1287 -9746.9956 264.4890 5.8880 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.9660 2726.9896 49881.6000 2619.9660 2726.9896 BRACKET: 3.90364e-07 1.7206e-05 -1.91928 3.07125 3.62577 ENERGY: 1383 318.3369 601.6808 541.1520 5.1287 -9746.9954 264.4890 5.8880 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.9672 2726.9913 49881.6000 2619.9672 2726.9913 BRACKET: 3.51328e-07 1.73382e-05 -1.91928 2.57224 3.07125 ENERGY: 1384 318.3367 601.6808 541.1521 5.1287 -9746.9953 264.4889 5.8880 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.9682 2726.9928 49881.6000 2619.9682 2726.9928 BRACKET: 6.67523e-08 5.18807e-06 2.12319 2.57224 3.07125 ENERGY: 1385 318.3369 601.6808 541.1520 5.1287 -9746.9954 264.4890 5.8880 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.9673 2726.9914 49881.6000 2619.9673 2726.9914 BRACKET: 3.16195e-08 7.36894e-06 2.12319 2.52727 2.57224 ENERGY: 1386 318.3369 601.6808 541.1520 5.1287 -9746.9954 264.4890 5.8880 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.9674 2726.9916 49881.6000 2619.9674 2726.9916 BRACKET: 6.00771e-09 9.72355e-06 2.48668 2.52727 2.57224 ENERGY: 1387 318.3369 601.6808 541.1520 5.1287 -9746.9954 264.4890 5.8880 0.0000 0.0000 -8010.3200 0.0000 -8010.3200 -8010.3200 0.0000 2619.9673 2726.9914 49881.6000 2619.9673 2726.9914 BRACKET: 3.44653e-09 2.18087e-06 2.52302 2.52727 2.57224 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.45462 ENERGY: 1388 317.1607 600.1113 540.3252 5.0076 -9748.1341 264.5473 5.9424 0.0000 0.0000 -8015.0396 0.0000 -8015.0396 -8015.0396 0.0000 2623.2880 2700.6109 49881.6000 2623.2880 2700.6109 ENERGY: 1389 317.0809 599.2254 539.5487 4.9218 -9749.2882 264.7310 5.9973 0.0000 0.0000 -8017.7831 0.0000 -8017.7831 -8017.7831 0.0000 2650.6459 2703.4766 49881.6000 2650.6459 2703.4766 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 320.2003 599.5151 538.1470 4.8555 -9751.6389 265.4826 6.1086 0.0000 0.0000 -8017.3297 0.0000 -8017.3297 -8017.3297 0.0000 2692.2207 2711.6985 49881.6000 2692.2207 2711.6985 BRACKET: 0.00117697 2.74351 -9508.59 -4468.33 5632.41 ENERGY: 1391 317.9234 599.0138 538.9031 4.8752 -9750.3221 264.9999 6.0463 0.0000 0.0000 -8018.5604 0.0000 -8018.5604 -8018.5604 0.0000 2671.2390 2706.7290 49881.6000 2671.2390 2706.7290 BRACKET: 0.000784648 1.23071 -4468.33 -0.65626 5632.41 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.47135 ENERGY: 1392 317.3298 598.4229 538.1529 4.8149 -9752.9056 264.9095 6.1018 0.0000 0.0000 -8023.1738 0.0000 -8023.1738 -8023.1738 0.0000 2636.5565 2671.1450 49881.6000 2636.5565 2671.1450 ENERGY: 1393 317.8731 598.5293 537.4497 4.7807 -9755.5091 264.9420 6.1578 0.0000 0.0000 -8025.7764 0.0000 -8025.7764 -8025.7764 0.0000 2597.2177 2636.1147 49881.6000 2597.2177 2636.1147 ENERGY: 1394 322.3823 600.8235 536.1859 4.7919 -9760.7610 265.3841 6.2712 0.0000 0.0000 -8024.9222 0.0000 -8024.9222 -8024.9222 0.0000 2504.8946 2568.0497 49881.6000 2504.8946 2568.0497 BRACKET: 0.00114582 2.60269 -9442.68 -4166.16 6415.68 ENERGY: 1395 319.1047 599.1030 536.9288 4.7724 -9757.5733 265.0556 6.2023 0.0000 0.0000 -8026.4066 0.0000 -8026.4066 -8026.4066 0.0000 2562.9508 2608.9185 49881.6000 2562.9508 2608.9185 BRACKET: 0.000763881 1.48436 -4166.16 -0.0847436 6415.68 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.42565 ENERGY: 1396 318.6737 598.0945 536.2649 4.6644 -9759.7908 264.8701 6.2617 0.0000 0.0000 -8030.9615 0.0000 -8030.9615 -8030.9615 0.0000 2612.0143 2666.6847 49881.6000 2612.0143 2666.6847 ENERGY: 1397 319.3634 597.5619 535.6457 4.5727 -9762.0203 264.8003 6.3216 0.0000 0.0000 -8033.7546 0.0000 -8033.7546 -8033.7546 0.0000 2656.6726 2725.0941 49881.6000 2656.6726 2725.0941 ENERGY: 1398 324.0998 597.9262 534.5425 4.4383 -9766.5135 265.0149 6.4429 0.0000 0.0000 -8034.0489 0.0000 -8034.0489 -8034.0489 0.0000 2732.9040 2843.9830 49881.6000 2732.9040 2843.9830 ENERGY: 1399 347.0028 604.3931 532.8833 4.3654 -9775.6323 266.9191 6.6918 0.0000 0.0000 -8013.3768 0.0000 -8013.3768 -8013.3768 0.0000 2833.6725 3090.8468 49881.6000 2833.6725 3090.8468 BRACKET: 0.00228821 20.6722 -5011.05 4249.16 22896.9 Info: Benchmark time: 2 CPUs 0.225312 s/step 2.60778 days/ns 26444 kB memory TIMING: 1400 CPU: 477.023, 0.225312/step Wall: 477.023, 0.225312/step, 0.0375521 hours remaining, 26444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 321.3734 597.5224 535.0257 4.4918 -9764.4490 264.8573 6.3870 0.0000 0.0000 -8034.7913 0.0000 -8034.7913 -8034.7913 0.0000 2700.1225 2789.1395 49881.6000 2700.1225 2789.1395 BRACKET: 0.000762738 1.03666 -5011.05 1.42013 4249.16 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.35594 WRITING COORDINATES TO DCD FILE AT STEP 1400 ENERGY: 1401 317.8138 596.7020 533.9096 4.4422 -9766.3643 265.1894 6.5075 0.0000 0.0000 -8041.7999 0.0000 -8041.7999 -8041.7999 0.0000 2621.2320 2654.0028 49881.6000 2621.2320 2654.0028 ENERGY: 1402 318.8388 597.4584 532.9632 4.4774 -9768.3249 265.9646 6.6299 0.0000 0.0000 -8041.9925 0.0000 -8041.9925 -8041.9925 0.0000 2524.8619 2520.5729 49881.6000 2524.8619 2520.5729 ENERGY: 1403 334.7302 603.7383 531.5825 4.8029 -9772.3899 268.8964 6.8811 0.0000 0.0000 -8021.7586 0.0000 -8021.7586 -8021.7586 0.0000 2285.8993 2265.1773 49881.6000 2285.8993 2265.1773 BRACKET: 0.00230216 20.2339 -4698.82 4205.01 22218.8 ENERGY: 1404 317.7829 596.9045 533.3886 4.4502 -9767.3936 265.5429 6.5719 0.0000 0.0000 -8042.7526 0.0000 -8042.7526 -8042.7526 0.0000 2579.9630 2590.7682 49881.6000 2579.9630 2590.7682 BRACKET: 0.000767387 0.952705 -4698.82 -2.88913 4205.01 ENERGY: 1405 317.8425 596.9440 533.3443 4.4521 -9767.4866 265.5805 6.5777 0.0000 0.0000 -8042.7455 0.0000 -8042.7455 -8042.7455 0.0000 2575.3566 2584.4597 49881.6000 2575.3566 2584.4597 BRACKET: 0.000441513 0.952705 -4698.82 -2.88913 417.31 ENERGY: 1406 317.7884 596.9083 533.3841 4.4504 -9767.4028 265.5466 6.5725 0.0000 0.0000 -8042.7525 0.0000 -8042.7525 -8042.7525 0.0000 2579.5045 2590.1377 49881.6000 2579.5045 2590.1377 BRACKET: 0.000408926 0.952705 -4698.82 -2.88913 39.1256 ENERGY: 1407 317.7835 596.9049 533.3881 4.4502 -9767.3945 265.5432 6.5720 0.0000 0.0000 -8042.7526 0.0000 -8042.7526 -8042.7526 0.0000 2579.9171 2590.7052 49881.6000 2579.9171 2590.7052 BRACKET: 0.000405667 0.952705 -4698.82 -2.88913 1.3122 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.4245 ENERGY: 1408 315.3054 593.5275 532.2441 4.4495 -9768.1434 266.2247 6.6754 0.0000 0.0000 -8049.7168 0.0000 -8049.7168 -8049.7168 0.0000 2678.1244 2642.9932 49881.6000 2678.1244 2642.9932 ENERGY: 1409 317.7203 591.6248 531.2762 4.5354 -9768.9377 267.3504 6.7807 0.0000 0.0000 -8049.6499 0.0000 -8049.6499 -8049.6499 0.0000 2757.9935 2696.9608 49881.6000 2757.9935 2696.9608 BRACKET: 0.00147055 6.96419 -14245 -4688.39 4874.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 315.8785 592.4103 531.7473 4.4809 -9768.5280 266.7206 6.7268 0.0000 0.0000 -8050.5636 0.0000 -8050.5636 -8050.5636 0.0000 2719.5892 2669.2516 49881.6000 2719.5892 2669.2516 BRACKET: 0.000735277 0.913734 -4688.39 0.0723733 4874.68 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.37139 ENERGY: 1411 314.5952 592.2178 531.2231 4.4677 -9770.9828 266.9052 6.7712 0.0000 0.0000 -8054.8025 0.0000 -8054.8025 -8054.8025 0.0000 2687.4910 2686.9908 49881.6000 2687.4910 2686.9908 ENERGY: 1412 314.4226 592.4207 530.7398 4.4658 -9773.4480 267.1953 6.8161 0.0000 0.0000 -8057.3877 0.0000 -8057.3877 -8057.3877 0.0000 2651.1280 2705.3124 49881.6000 2651.1280 2705.3124 ENERGY: 1413 317.4128 594.0158 529.8961 4.4966 -9778.4237 268.0975 6.9070 0.0000 0.0000 -8057.5980 0.0000 -8057.5980 -8057.5980 0.0000 2565.2210 2743.3183 49881.6000 2565.2210 2743.3183 ENERGY: 1414 336.7979 601.9913 528.7019 4.6992 -9788.5545 271.2331 7.0934 0.0000 0.0000 -8038.0376 0.0000 -8038.0376 -8038.0376 0.0000 2340.3292 2824.5302 49881.6000 2340.3292 2824.5302 BRACKET: 0.00221502 19.5604 -4773.92 4202.88 22342.9 ENERGY: 1415 315.4584 593.0712 530.2707 4.4764 -9776.0866 267.6212 6.8642 0.0000 0.0000 -8058.3245 0.0000 -8058.3245 -8058.3245 0.0000 2600.7523 2718.4103 49881.6000 2600.7523 2718.4103 BRACKET: 0.000738341 0.936785 -4773.92 -6.35831 4202.88 ENERGY: 1416 315.6099 593.1499 530.2317 4.4780 -9776.3203 267.6645 6.8685 0.0000 0.0000 -8058.3179 0.0000 -8058.3179 -8058.3179 0.0000 2596.6984 2720.2090 49881.6000 2596.6984 2720.2090 BRACKET: 0.000427178 0.936785 -4773.92 -6.35831 414.105 ENERGY: 1417 315.4731 593.0789 530.2668 4.4766 -9776.1100 267.6254 6.8646 0.0000 0.0000 -8058.3245 0.0000 -8058.3245 -8058.3245 0.0000 2600.3479 2718.5891 49881.6000 2600.3479 2718.5891 BRACKET: 3.45736e-05 0.00669461 -6.35831 35.6812 414.105 ENERGY: 1418 315.4681 593.0763 530.2681 4.4765 -9776.1020 267.6240 6.8645 0.0000 0.0000 -8058.3245 0.0000 -8058.3245 -8058.3245 0.0000 2600.4857 2718.5294 49881.6000 2600.4857 2718.5294 BRACKET: 3.22873e-05 0.00669461 21.4424 35.6812 414.105 ENERGY: 1419 315.4723 593.0785 530.2670 4.4766 -9776.1087 267.6252 6.8646 0.0000 0.0000 -8058.3246 0.0000 -8058.3246 -8058.3246 0.0000 2600.3699 2718.5793 49881.6000 2600.3699 2718.5793 BRACKET: 1.17107e-06 9.44791e-05 21.4424 33.3887 35.6812 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 315.4718 593.0782 530.2672 4.4766 -9776.1079 267.6251 6.8646 0.0000 0.0000 -8058.3246 0.0000 -8058.3246 -8058.3246 0.0000 2600.3847 2718.5727 49881.6000 2600.3847 2718.5727 BRACKET: 9.8254e-07 0.000101577 21.4424 31.8491 33.3887 ENERGY: 1421 315.4714 593.0780 530.2673 4.4765 -9776.1072 267.6249 6.8646 0.0000 0.0000 -8058.3246 0.0000 -8058.3246 -8058.3246 0.0000 2600.3952 2718.5680 49881.6000 2600.3952 2718.5680 BRACKET: 2.17169e-07 7.0976e-06 30.7479 31.8491 33.3887 ENERGY: 1422 315.4717 593.0781 530.2672 4.4766 -9776.1078 267.6250 6.8646 0.0000 0.0000 -8058.3246 0.0000 -8058.3246 -8058.3246 0.0000 2600.3865 2718.5719 49881.6000 2600.3865 2718.5719 BRACKET: 1.42414e-07 7.0976e-06 31.657 31.8491 33.3887 ENERGY: 1423 315.4718 593.0782 530.2672 4.4766 -9776.1079 267.6250 6.8646 0.0000 0.0000 -8058.3246 0.0000 -8058.3246 -8058.3246 0.0000 2600.3848 2718.5726 49881.6000 2600.3848 2718.5726 BRACKET: 1.28197e-07 7.0976e-06 31.8299 31.8491 33.3887 ENERGY: 1424 315.4718 593.0782 530.2672 4.4766 -9776.1079 267.6251 6.8646 0.0000 0.0000 -8058.3246 0.0000 -8058.3246 -8058.3246 0.0000 2600.3847 2718.5727 49881.6000 2600.3847 2718.5727 BRACKET: 1.57965e-09 3.24068e-06 31.8299 31.8455 31.8491 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.27615 ENERGY: 1425 315.5495 590.7404 529.2401 4.3525 -9779.8534 268.3634 6.9523 0.0000 0.0000 -8064.6551 0.0000 -8064.6551 -8064.6551 0.0000 2615.2587 2732.1709 49881.6000 2615.2587 2732.1709 ENERGY: 1426 319.7697 590.1777 528.3638 4.3181 -9783.6445 269.4920 7.0415 0.0000 0.0000 -8064.4818 0.0000 -8064.4818 -8064.4818 0.0000 2618.8651 2752.3331 49881.6000 2618.8651 2752.3331 BRACKET: 0.00150141 6.33058 -12761.5 -4105.07 4570.69 ENERGY: 1427 317.0302 590.2531 528.8064 4.3250 -9781.6440 268.8484 6.9943 0.0000 0.0000 -8065.3865 0.0000 -8065.3865 -8065.3865 0.0000 2621.4674 2743.9933 49881.6000 2621.4674 2743.9933 BRACKET: 0.000750706 0.904713 -4105.07 -1.69217 4570.69 ENERGY: 1428 317.2524 590.2234 528.7603 4.3232 -9781.8435 268.9079 6.9990 0.0000 0.0000 -8065.3773 0.0000 -8065.3773 -8065.3773 0.0000 2621.4132 2744.8108 49881.6000 2621.4132 2744.8108 BRACKET: 0.000394899 0.731383 -4105.07 -1.69217 455.15 ENERGY: 1429 317.0519 590.2499 528.8018 4.3248 -9781.6640 268.8543 6.9948 0.0000 0.0000 -8065.3864 0.0000 -8065.3864 -8065.3864 0.0000 2621.4642 2744.0751 49881.6000 2621.4642 2744.0751 BRACKET: 0.000359319 0.731383 -4105.07 -1.69217 43.9896 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 317.0324 590.2528 528.8060 4.3250 -9781.6460 268.8490 6.9944 0.0000 0.0000 -8065.3865 0.0000 -8065.3865 -8065.3865 0.0000 2621.4671 2744.0014 49881.6000 2621.4671 2744.0014 BRACKET: 3.9534e-06 0.000115504 -1.69217 2.87566 43.9896 ENERGY: 1431 317.0322 590.2528 528.8060 4.3250 -9781.6458 268.8490 6.9943 0.0000 0.0000 -8065.3865 0.0000 -8065.3865 -8065.3865 0.0000 2621.4671 2744.0006 49881.6000 2621.4671 2744.0006 BRACKET: 3.9534e-07 1.00064e-05 -1.69217 2.41914 2.87566 ENERGY: 1432 317.0320 590.2528 528.8061 4.3250 -9781.6457 268.8489 6.9943 0.0000 0.0000 -8065.3865 0.0000 -8065.3865 -8065.3865 0.0000 2621.4672 2743.9999 49881.6000 2621.4672 2743.9999 BRACKET: 3.55806e-07 1.07593e-05 -1.69217 2.00801 2.41914 ENERGY: 1433 317.0318 590.2529 528.8061 4.3250 -9781.6455 268.8489 6.9943 0.0000 0.0000 -8065.3865 0.0000 -8065.3865 -8065.3865 0.0000 2621.4672 2743.9992 49881.6000 2621.4672 2743.9992 BRACKET: 6.76032e-08 7.49375e-06 1.63796 2.00801 2.41914 ENERGY: 1434 317.0320 590.2528 528.8061 4.3250 -9781.6457 268.8489 6.9943 0.0000 0.0000 -8065.3865 0.0000 -8065.3865 -8065.3865 0.0000 2621.4672 2743.9998 49881.6000 2621.4672 2743.9998 BRACKET: 3.20226e-08 1.21802e-05 1.63796 1.97109 2.00801 ENERGY: 1435 317.0319 590.2528 528.8061 4.3250 -9781.6456 268.8489 6.9943 0.0000 0.0000 -8065.3865 0.0000 -8065.3865 -8065.3865 0.0000 2621.4672 2743.9998 49881.6000 2621.4672 2743.9998 BRACKET: 6.08429e-09 1.01839e-05 1.93777 1.97109 2.00801 ENERGY: 1436 317.0320 590.2528 528.8061 4.3250 -9781.6456 268.8489 6.9943 0.0000 0.0000 -8065.3865 0.0000 -8065.3865 -8065.3865 0.0000 2621.4672 2743.9998 49881.6000 2621.4672 2743.9998 BRACKET: 3.49046e-09 7.68346e-06 1.96753 1.97109 2.00801 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.36857 ENERGY: 1437 315.5192 588.5202 528.2561 4.2400 -9782.1853 269.1809 7.0416 0.0000 0.0000 -8069.4273 0.0000 -8069.4273 -8069.4273 0.0000 2623.5079 2710.1147 49881.6000 2623.5079 2710.1147 ENERGY: 1438 315.0292 587.2828 527.7468 4.1793 -9782.7403 269.6191 7.0894 0.0000 0.0000 -8071.7937 0.0000 -8071.7937 -8071.7937 0.0000 2621.3185 2676.8247 49881.6000 2621.3185 2676.8247 ENERGY: 1439 317.1190 586.3008 526.8507 4.1297 -9783.8918 270.8195 7.1861 0.0000 0.0000 -8071.4860 0.0000 -8071.4860 -8071.4860 0.0000 2604.4066 2612.1865 49881.6000 2604.4066 2612.1865 BRACKET: 0.00106953 2.36642 -8987.23 -4281.64 5160.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 315.4707 586.5896 527.3196 4.1450 -9783.2550 270.1103 7.1331 0.0000 0.0000 -8072.4868 0.0000 -8072.4868 -8072.4868 0.0000 2615.7352 2647.1699 49881.6000 2615.7352 2647.1699 BRACKET: 0.00071302 1.00077 -4281.64 1.16378 5160.14 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.18237 ENERGY: 1441 314.2726 585.7216 526.8917 4.0742 -9784.5591 270.1746 7.1771 0.0000 0.0000 -8076.2471 0.0000 -8076.2471 -8076.2471 0.0000 2637.2177 2670.3430 49881.6000 2637.2177 2670.3430 ENERGY: 1442 313.9587 585.2665 526.4952 4.0124 -9785.8676 270.3287 7.2214 0.0000 0.0000 -8078.5847 0.0000 -8078.5847 -8078.5847 0.0000 2654.9500 2693.9344 49881.6000 2654.9500 2693.9344 ENERGY: 1443 315.9833 585.5948 525.7962 3.9153 -9788.5155 270.9095 7.3109 0.0000 0.0000 -8079.0055 0.0000 -8079.0055 -8079.0055 0.0000 2679.2582 2742.4655 49881.6000 2679.2582 2742.4655 ENERGY: 1444 330.6694 591.2094 524.7758 3.8298 -9793.9134 273.1841 7.4940 0.0000 0.0000 -8062.7510 0.0000 -8062.7510 -8062.7510 0.0000 2683.3046 2845.0104 49881.6000 2683.3046 2845.0104 BRACKET: 0.00226674 16.2545 -4314.5 3205.49 18327.6 ENERGY: 1445 314.6883 585.2530 526.0786 3.9523 -9787.3824 270.6174 7.2726 0.0000 0.0000 -8079.5202 0.0000 -8079.5202 -8079.5202 0.0000 2670.6928 2721.5432 49881.6000 2670.6928 2721.5432 BRACKET: 0.000755581 0.935433 -4314.5 -0.140521 3205.49 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.16586 ENERGY: 1446 314.3643 583.6809 525.2822 3.8472 -9790.7718 270.6778 7.3504 0.0000 0.0000 -8085.5689 0.0000 -8085.5689 -8085.5689 0.0000 2713.5017 2758.2934 49881.6000 2713.5017 2758.2934 ENERGY: 1447 317.3980 583.5493 524.6153 3.7935 -9794.1986 271.0719 7.4295 0.0000 0.0000 -8086.3411 0.0000 -8086.3411 -8086.3411 0.0000 2741.0966 2795.9378 49881.6000 2741.0966 2795.9378 ENERGY: 1448 333.5444 587.5895 523.6710 3.8393 -9801.1716 272.8840 7.5915 0.0000 0.0000 -8072.0519 0.0000 -8072.0519 -8072.0519 0.0000 2749.4124 2872.6770 49881.6000 2749.4124 2872.6770 BRACKET: 0.00223446 14.2893 -4575.79 2500.82 16687.5 ENERGY: 1449 315.9422 583.4315 524.8362 3.8067 -9792.9818 270.8941 7.4014 0.0000 0.0000 -8086.6697 0.0000 -8086.6697 -8086.6697 0.0000 2731.4514 2780.8999 49881.6000 2731.4514 2780.8999 BRACKET: 0.00074482 1.10073 -4575.79 -0.791033 2500.82 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.24493 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 313.8725 582.5392 524.1889 3.8558 -9796.1114 271.3655 7.4911 0.0000 0.0000 -8092.7985 0.0000 -8092.7985 -8092.7985 0.0000 2721.3853 2742.8787 49881.6000 2721.3853 2742.8787 ENERGY: 1451 315.3769 582.9801 523.6715 3.9477 -9799.2697 272.1822 7.5819 0.0000 0.0000 -8093.5294 0.0000 -8093.5294 -8093.5294 0.0000 2695.1558 2705.7019 49881.6000 2695.1558 2705.7019 ENERGY: 1452 329.1200 587.8771 523.0279 4.2609 -9805.6598 274.8748 7.7674 0.0000 0.0000 -8078.7318 0.0000 -8078.7318 -8078.7318 0.0000 2593.6153 2633.3175 49881.6000 2593.6153 2633.3175 BRACKET: 0.00212871 14.7976 -4838.58 2780.03 18101.2 ENERGY: 1453 314.4140 582.6646 523.8451 3.9092 -9798.1148 271.8440 7.5486 0.0000 0.0000 -8093.8892 0.0000 -8093.8892 -8093.8892 0.0000 2706.2003 2718.7705 49881.6000 2706.2003 2718.7705 BRACKET: 0.000709569 1.09074 -4838.58 -1.3766 2780.03 ENERGY: 1454 314.4889 582.6881 523.8270 3.9128 -9798.2298 271.8757 7.5519 0.0000 0.0000 -8093.8853 0.0000 -8093.8853 -8093.8853 0.0000 2705.1504 2717.4163 49881.6000 2705.1504 2717.4163 BRACKET: 0.000476588 1.09074 -4838.58 -1.3766 276.648 ENERGY: 1455 314.4213 582.6669 523.8433 3.9096 -9798.1260 271.8471 7.5490 0.0000 0.0000 -8093.8888 0.0000 -8093.8888 -8093.8888 0.0000 2706.0992 2718.6380 49881.6000 2706.0992 2718.6380 BRACKET: 0.00045329 1.09074 -4838.58 -1.3766 26.4268 ENERGY: 1456 314.4148 582.6648 523.8450 3.9093 -9798.1159 271.8443 7.5487 0.0000 0.0000 -8093.8892 0.0000 -8093.8892 -8093.8892 0.0000 2706.1899 2718.7569 49881.6000 2706.1899 2718.7569 BRACKET: 0.00045096 1.09074 -4838.58 -1.3766 1.40338 ENERGY: 1457 314.4141 582.6646 523.8451 3.9092 -9798.1149 271.8440 7.5486 0.0000 0.0000 -8093.8892 0.0000 -8093.8892 -8093.8892 0.0000 2706.1992 2718.7691 49881.6000 2706.1992 2718.7691 BRACKET: 0.000450727 1.09074 -4838.58 -1.3766 -1.09863 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.21586 ENERGY: 1458 312.0042 579.9964 523.3164 3.9933 -9798.8901 271.8512 7.6430 0.0000 0.0000 -8100.0857 0.0000 -8100.0857 -8100.0857 0.0000 2757.1440 2739.1008 49881.6000 2757.1440 2739.1008 ENERGY: 1459 312.7827 578.5138 522.9104 4.1157 -9799.6900 272.1790 7.7387 0.0000 0.0000 -8101.4497 0.0000 -8101.4497 -8101.4497 0.0000 2792.5773 2760.6367 49881.6000 2792.5773 2760.6367 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 323.9100 579.1043 522.4671 4.4754 -9801.3518 273.8135 7.9339 0.0000 0.0000 -8089.6475 0.0000 -8089.6475 -8089.6475 0.0000 2822.9652 2813.3787 49881.6000 2822.9652 2813.3787 BRACKET: 0.00212587 11.8021 -5333.72 1488.27 15181.1 ENERGY: 1461 312.3413 578.7360 522.9885 4.0858 -9799.5135 272.0800 7.7177 0.0000 0.0000 -8101.5642 0.0000 -8101.5642 -8101.5642 0.0000 2787.7987 2757.4632 49881.6000 2787.7987 2757.4632 BRACKET: 0.000708623 1.4785 -5333.72 0.349842 1488.27 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.23278 ENERGY: 1462 311.1231 577.7276 522.4803 4.2133 -9803.2837 272.3312 7.7996 0.0000 0.0000 -8107.6086 0.0000 -8107.6086 -8107.6086 0.0000 2769.9666 2764.5567 49881.6000 2769.9666 2764.5567 ENERGY: 1463 313.2592 577.8966 522.0984 4.4063 -9807.0714 272.8850 7.8827 0.0000 0.0000 -8108.6432 0.0000 -8108.6432 -8108.6432 0.0000 2740.1942 2776.5577 49881.6000 2740.1942 2776.5577 ENERGY: 1464 327.6887 581.7858 521.7145 4.9873 -9814.6885 274.9169 8.0523 0.0000 0.0000 -8095.5430 0.0000 -8095.5430 -8095.5430 0.0000 2627.1136 2797.6386 49881.6000 2627.1136 2797.6386 BRACKET: 0.00207921 13.1002 -5113.73 2137.71 16808.2 ENERGY: 1465 312.2807 577.7243 522.1977 4.3427 -9805.9542 272.6903 7.8581 0.0000 0.0000 -8108.8603 0.0000 -8108.8603 -8108.8603 0.0000 2751.6145 2773.9275 49881.6000 2751.6145 2773.9275 BRACKET: 0.000693071 1.25171 -5113.73 -1.90673 2137.71 ENERGY: 1466 312.3654 577.7369 522.1873 4.3488 -9806.0656 272.7086 7.8605 0.0000 0.0000 -8108.8580 0.0000 -8108.8580 -8108.8580 0.0000 2750.5367 2774.1890 49881.6000 2750.5367 2774.1890 BRACKET: 0.000509425 1.25171 -5113.73 -1.90673 211.867 ENERGY: 1467 312.2891 577.7255 522.1967 4.3433 -9805.9653 272.6921 7.8583 0.0000 0.0000 -8108.8602 0.0000 -8108.8602 -8108.8602 0.0000 2751.5084 2773.9547 49881.6000 2751.5084 2773.9547 BRACKET: 0.000491061 1.25171 -5113.73 -1.90673 19.4687 ENERGY: 1468 312.2816 577.7244 522.1976 4.3428 -9805.9553 272.6905 7.8581 0.0000 0.0000 -8108.8603 0.0000 -8108.8603 -8108.8603 0.0000 2751.6037 2773.9301 49881.6000 2751.6037 2773.9301 BRACKET: 0.000489224 1.25171 -5113.73 -1.90673 0.230658 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.17728 ENERGY: 1469 313.2179 575.1244 521.8163 4.3910 -9809.4749 272.7033 7.9392 0.0000 0.0000 -8114.2828 0.0000 -8114.2828 -8114.2828 0.0000 2717.1440 2750.2889 49881.6000 2717.1440 2750.2889 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 318.2382 573.6366 521.5574 4.4830 -9813.0028 272.9879 8.0215 0.0000 0.0000 -8114.0781 0.0000 -8114.0781 -8114.0781 0.0000 2667.3809 2727.2222 49881.6000 2667.3809 2727.2222 BRACKET: 0.0013982 5.42243 -11772.8 -3735 4319.79 ENERGY: 1471 315.0375 574.2961 521.6810 4.4282 -9811.1095 272.8013 7.9772 0.0000 0.0000 -8114.8882 0.0000 -8114.8882 -8114.8882 0.0000 2695.9830 2739.5305 49881.6000 2695.9830 2739.5305 BRACKET: 0.000699098 0.810078 -3735 -3.24467 4319.79 ENERGY: 1472 315.3046 574.2158 521.6671 4.4331 -9811.2984 272.8164 7.9816 0.0000 0.0000 -8114.8798 0.0000 -8114.8798 -8114.8798 0.0000 2693.3251 2738.2960 49881.6000 2693.3251 2738.2960 BRACKET: 0.00036164 0.605434 -3735 -3.24467 428.721 ENERGY: 1473 315.0637 574.2879 521.6796 4.4287 -9811.1287 272.8028 7.9776 0.0000 0.0000 -8114.8883 0.0000 -8114.8883 -8114.8883 0.0000 2695.7165 2739.4044 49881.6000 2695.7165 2739.4044 BRACKET: 3.74953e-05 0.00855262 -3.24467 39.9513 428.721 ENERGY: 1474 315.0570 574.2900 521.6800 4.4286 -9811.1239 272.8024 7.9775 0.0000 0.0000 -8114.8884 0.0000 -8114.8884 -8114.8884 0.0000 2695.7836 2739.4358 49881.6000 2695.7836 2739.4358 BRACKET: 3.74953e-06 0.000179033 -3.24467 29.003 39.9513 ENERGY: 1475 315.0540 574.2910 521.6801 4.4285 -9811.1217 272.8023 7.9775 0.0000 0.0000 -8114.8884 0.0000 -8114.8884 -8114.8884 0.0000 2695.8144 2739.4503 49881.6000 2695.8144 2739.4503 BRACKET: 2.79908e-06 0.000198342 -3.24467 23.9732 29.003 ENERGY: 1476 315.0521 574.2915 521.6802 4.4285 -9811.1203 272.8021 7.9774 0.0000 0.0000 -8114.8884 0.0000 -8114.8884 -8114.8884 0.0000 2695.8329 2739.4589 49881.6000 2695.8329 2739.4589 BRACKET: 6.99004e-07 1.93086e-05 20.9505 23.9732 29.003 ENERGY: 1477 315.0535 574.2911 521.6802 4.4285 -9811.1214 272.8022 7.9775 0.0000 0.0000 -8114.8884 0.0000 -8114.8884 -8114.8884 0.0000 2695.8189 2739.4524 49881.6000 2695.8189 2739.4524 BRACKET: 5.01031e-07 1.93086e-05 23.2314 23.9732 29.003 ENERGY: 1478 315.0538 574.2910 521.6801 4.4285 -9811.1216 272.8022 7.9775 0.0000 0.0000 -8114.8884 0.0000 -8114.8884 -8114.8884 0.0000 2695.8157 2739.4509 49881.6000 2695.8157 2739.4509 BRACKET: 4.56244e-07 1.93086e-05 23.7471 23.9732 29.003 ENERGY: 1479 315.0539 574.2910 521.6801 4.4285 -9811.1217 272.8023 7.9775 0.0000 0.0000 -8114.8884 0.0000 -8114.8884 -8114.8884 0.0000 2695.8145 2739.4503 49881.6000 2695.8145 2739.4503 BRACKET: 4.3859e-07 1.93086e-05 23.9506 23.9732 29.003 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 315.0540 574.2910 521.6801 4.4285 -9811.1217 272.8023 7.9775 0.0000 0.0000 -8114.8884 0.0000 -8114.8884 -8114.8884 0.0000 2695.8144 2739.4503 49881.6000 2695.8144 2739.4503 BRACKET: 4.36825e-07 1.93086e-05 23.9711 23.9732 29.003 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 1.12983 ENERGY: 1481 314.0875 573.2614 521.5426 4.3115 -9812.1537 272.6802 8.0188 0.0000 0.0000 -8118.2517 0.0000 -8118.2517 -8118.2517 0.0000 2668.0364 2712.3179 49881.6000 2668.0364 2712.3179 ENERGY: 1482 313.9518 572.4956 521.4344 4.2078 -9813.1901 272.6209 8.0604 0.0000 0.0000 -8120.4193 0.0000 -8120.4193 -8120.4193 0.0000 2636.8033 2685.5488 49881.6000 2636.8033 2685.5488 ENERGY: 1483 316.1790 571.7585 521.3056 4.0399 -9815.2668 272.6920 8.1442 0.0000 0.0000 -8121.1476 0.0000 -8121.1476 -8121.1476 0.0000 2564.2233 2633.3572 49881.6000 2564.2233 2633.3572 ENERGY: 1484 330.7005 573.4855 521.3983 3.8604 -9819.4421 273.6011 8.3148 0.0000 0.0000 -8108.0814 0.0000 -8108.0814 -8108.0814 0.0000 2353.2307 2509.0143 49881.6000 2353.2307 2509.0143 BRACKET: 0.00210449 13.0661 -4466.56 2396.93 16267.9 ENERGY: 1485 315.0228 571.8951 521.3373 4.0925 -9814.5413 272.6384 8.1149 0.0000 0.0000 -8121.4404 0.0000 -8121.4404 -8121.4404 0.0000 2572.1300 2632.4154 49881.6000 2572.1300 2632.4154 BRACKET: 0.000701496 1.02106 -4466.56 -1.91751 2396.93 ENERGY: 1486 315.1201 571.8756 521.3335 4.0870 -9814.6142 272.6424 8.1178 0.0000 0.0000 -8121.4379 0.0000 -8121.4379 -8121.4379 0.0000 2569.4228 2630.5097 49881.6000 2569.4228 2630.5097 BRACKET: 0.000481226 1.02106 -4466.56 -1.91751 237.73 ENERGY: 1487 315.0323 571.8931 521.3369 4.0920 -9814.5485 272.6388 8.1152 0.0000 0.0000 -8121.4403 0.0000 -8121.4403 -8121.4403 0.0000 2571.8602 2632.2249 49881.6000 2571.8602 2632.2249 BRACKET: 0.000459199 1.02106 -4466.56 -1.91751 22.0458 ENERGY: 1488 315.0238 571.8949 521.3372 4.0925 -9814.5420 272.6384 8.1149 0.0000 0.0000 -8121.4404 0.0000 -8121.4404 -8121.4404 0.0000 2572.1031 2632.3964 49881.6000 2572.1031 2632.3964 BRACKET: 2.44744e-06 2.36635e-05 -1.91751 0.478952 22.0458 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.22711 ENERGY: 1489 313.9849 569.6279 521.2001 3.9017 -9816.2209 272.1700 8.1962 0.0000 0.0000 -8127.1400 0.0000 -8127.1400 -8127.1400 0.0000 2590.3157 2680.8873 49881.6000 2590.3157 2680.8873 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 316.4055 568.3855 521.1800 3.7614 -9817.9185 271.9733 8.2785 0.0000 0.0000 -8127.9344 0.0000 -8127.9344 -8127.9344 0.0000 2593.4995 2730.9550 49881.6000 2593.4995 2730.9550 ENERGY: 1491 331.6738 568.9818 521.4914 3.6346 -9821.3632 272.4102 8.4461 0.0000 0.0000 -8114.7253 0.0000 -8114.7253 -8114.7253 0.0000 2547.4669 2828.5597 49881.6000 2547.4669 2828.5597 BRACKET: 0.00199238 13.2091 -4891.95 2505.79 17414.2 ENERGY: 1492 315.1985 568.6912 521.1737 3.8032 -9817.3412 272.0092 8.2505 0.0000 0.0000 -8128.2148 0.0000 -8128.2148 -8128.2148 0.0000 2593.5043 2713.2312 49881.6000 2593.5043 2713.2312 BRACKET: 0.000664128 1.07484 -4891.95 -0.857208 2505.79 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.22897 ENERGY: 1493 314.3735 567.5316 520.9552 3.7418 -9820.4342 271.6994 8.3216 0.0000 0.0000 -8133.8110 0.0000 -8133.8110 -8133.8110 0.0000 2597.0434 2725.1110 49881.6000 2597.0434 2725.1110 ENERGY: 1494 316.9881 567.4576 520.8581 3.7187 -9823.5523 271.6754 8.3939 0.0000 0.0000 -8134.4606 0.0000 -8134.4606 -8134.4606 0.0000 2584.7362 2737.9294 49881.6000 2584.7362 2737.9294 ENERGY: 1495 332.5534 570.5736 521.0287 3.7881 -9829.8695 272.5076 8.5415 0.0000 0.0000 -8120.8766 0.0000 -8120.8766 -8120.8766 0.0000 2513.3886 2767.2062 49881.6000 2513.3886 2767.2062 BRACKET: 0.00196959 13.584 -4757.89 2780.46 17940.2 ENERGY: 1496 315.6236 567.3584 520.8797 3.7228 -9822.3981 271.6507 8.3671 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.1389 2733.1124 49881.6000 2591.1389 2733.1124 BRACKET: 0.000656531 0.984785 -4757.89 -1.31854 2780.46 ENERGY: 1497 315.7390 567.3617 520.8768 3.7221 -9822.5130 271.6514 8.3698 0.0000 0.0000 -8134.7922 0.0000 -8134.7922 -8134.7922 0.0000 2590.5991 2733.5917 49881.6000 2590.5991 2733.5917 BRACKET: 0.000438631 0.984785 -4757.89 -1.31854 276.753 ENERGY: 1498 315.6349 567.3587 520.8794 3.7227 -9822.4097 271.6507 8.3674 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.0853 2733.1596 49881.6000 2591.0853 2733.1596 BRACKET: 0.000416841 0.984785 -4757.89 -1.31854 26.4884 ENERGY: 1499 315.6280 567.3585 520.8796 3.7228 -9822.4026 271.6507 8.3672 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.1178 2733.1303 49881.6000 2591.1178 2733.1303 BRACKET: 2.42111e-06 4.67251e-05 -1.31854 9.43507 26.4884 Info: Benchmark time: 2 CPUs 0.22793 s/step 2.63808 days/ns 26444 kB memory TIMING: 1500 CPU: 499.816, 0.22793/step Wall: 499.816, 0.22793/step, 0.0316569 hours remaining, 26444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 315.6276 567.3585 520.8796 3.7228 -9822.4022 271.6507 8.3672 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.1199 2733.1285 49881.6000 2591.1199 2733.1285 BRACKET: 1.57855e-06 4.67251e-05 8.36016 9.43507 26.4884 WRITING COORDINATES TO DCD FILE AT STEP 1500 ENERGY: 1501 315.6279 567.3585 520.8796 3.7228 -9822.4026 271.6507 8.3672 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.1180 2733.1301 49881.6000 2591.1180 2733.1301 BRACKET: 1.49489e-06 4.67251e-05 9.32049 9.43507 26.4884 ENERGY: 1502 315.6280 567.3585 520.8796 3.7228 -9822.4026 271.6507 8.3672 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.1179 2733.1302 49881.6000 2591.1179 2733.1302 BRACKET: 1.48592e-06 4.67251e-05 9.42349 9.43507 26.4884 ENERGY: 1503 315.6280 567.3585 520.8796 3.7228 -9822.4026 271.6507 8.3672 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.1178 2733.1303 49881.6000 2591.1178 2733.1303 BRACKET: 1.48503e-06 4.67251e-05 9.43391 9.43507 26.4884 ENERGY: 1504 315.6280 567.3585 520.8796 3.7228 -9822.4026 271.6507 8.3672 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.1178 2733.1303 49881.6000 2591.1178 2733.1303 BRACKET: 1.48494e-06 4.67251e-05 9.43493 9.43507 26.4884 ENERGY: 1505 315.6280 567.3585 520.8796 3.7228 -9822.4026 271.6507 8.3672 0.0000 0.0000 -8134.7958 0.0000 -8134.7958 -8134.7958 0.0000 2591.1178 2733.1303 49881.6000 2591.1178 2733.1303 BRACKET: 1.48493e-06 4.67251e-05 9.43507 9.43507 26.4884 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.12767 ENERGY: 1506 314.6625 565.9403 520.6066 3.7801 -9825.7292 271.9100 8.4335 0.0000 0.0000 -8140.3961 0.0000 -8140.3961 -8140.3961 0.0000 2642.9284 2741.7369 49881.6000 2642.9284 2741.7369 ENERGY: 1507 316.4274 565.4358 520.4552 3.8912 -9829.0840 272.4218 8.5008 0.0000 0.0000 -8141.9517 0.0000 -8141.9517 -8141.9517 0.0000 2680.8711 2752.0705 49881.6000 2680.8711 2752.0705 ENERGY: 1508 328.1347 567.1711 520.5190 4.2729 -9835.8877 274.2275 8.6381 0.0000 0.0000 -8132.9244 0.0000 -8132.9244 -8132.9244 0.0000 2714.5696 2777.3600 49881.6000 2714.5696 2777.3600 BRACKET: 0.00202724 9.0273 -5291.45 688.487 12685.2 ENERGY: 1509 316.0854 565.4474 520.4665 3.8757 -9828.6968 272.3499 8.4930 0.0000 0.0000 -8141.9790 0.0000 -8141.9790 -8141.9790 0.0000 2677.2138 2750.7971 49881.6000 2677.2138 2750.7971 BRACKET: 0.000675747 1.58291 -5291.45 0.0166333 688.487 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.21122 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 314.2502 563.8967 520.3407 4.0918 -9830.6563 271.8293 8.5724 0.0000 0.0000 -8147.6752 0.0000 -8147.6752 -8147.6752 0.0000 2700.3447 2708.1467 49881.6000 2700.3447 2708.1467 ENERGY: 1511 315.1020 563.4074 520.3312 4.3614 -9832.6550 271.6161 8.6530 0.0000 0.0000 -8149.1840 0.0000 -8149.1840 -8149.1840 0.0000 2709.0704 2667.6804 49881.6000 2709.0704 2667.6804 ENERGY: 1512 324.8894 565.6234 520.6597 5.0627 -9836.7794 272.1407 8.8174 0.0000 0.0000 -8139.5862 0.0000 -8139.5862 -8139.5862 0.0000 2683.3276 2593.3609 49881.6000 2683.3276 2593.3609 BRACKET: 0.0019283 9.59776 -5605.58 913.678 14050.3 ENERGY: 1513 314.8208 563.4119 520.3255 4.3204 -9832.3736 271.6272 8.6416 0.0000 0.0000 -8149.2262 0.0000 -8149.2262 -8149.2262 0.0000 2708.7068 2673.2091 49881.6000 2708.7068 2673.2091 BRACKET: 0.000642766 1.551 -5605.58 -0.952424 913.678 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.13938 ENERGY: 1514 313.3793 561.4752 520.1971 4.3391 -9834.2460 271.6111 8.7146 0.0000 0.0000 -8154.5296 0.0000 -8154.5296 -8154.5296 0.0000 2752.0563 2698.6815 49881.6000 2752.0563 2698.6815 ENERGY: 1515 314.8270 560.5777 520.1860 4.4157 -9836.1741 271.8688 8.7886 0.0000 0.0000 -8155.5104 0.0000 -8155.5104 -8155.5104 0.0000 2781.4631 2725.9413 49881.6000 2781.4631 2725.9413 ENERGY: 1516 326.4195 561.8905 520.5182 4.7385 -9840.1935 273.2479 8.9393 0.0000 0.0000 -8144.4396 0.0000 -8144.4396 -8144.4396 0.0000 2803.0132 2790.4335 49881.6000 2803.0132 2790.4335 BRACKET: 0.00196617 11.0708 -4797.05 1810.66 15115.3 ENERGY: 1517 314.1433 560.7203 520.1773 4.3890 -9835.6398 271.7705 8.7682 0.0000 0.0000 -8155.6713 0.0000 -8155.6713 -8155.6713 0.0000 2779.1599 2722.6617 49881.6000 2779.1599 2722.6617 BRACKET: 0.000655391 1.14163 -4797.05 -0.127498 1810.66 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.11439 ENERGY: 1518 314.1399 559.2208 520.0259 4.2606 -9838.7808 271.1746 8.8389 0.0000 0.0000 -8161.1200 0.0000 -8161.1200 -8161.1200 0.0000 2715.2890 2691.7813 49881.6000 2715.2890 2691.7813 ENERGY: 1519 316.4700 558.6638 519.9820 4.1882 -9841.9801 270.8749 8.9106 0.0000 0.0000 -8162.8907 0.0000 -8162.8907 -8162.8907 0.0000 2625.4687 2650.1916 49881.6000 2625.4687 2650.1916 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 328.1728 560.3920 520.2171 4.2147 -9848.5516 271.2109 9.0572 0.0000 0.0000 -8155.2869 0.0000 -8155.2869 -8155.2869 0.0000 2465.2709 2632.2371 49881.6000 2465.2709 2632.2371 BRACKET: 0.00195961 7.60381 -5526.35 120.533 11561.4 ENERGY: 1521 316.1318 558.6770 519.9816 4.1929 -9841.6581 270.8913 8.9034 0.0000 0.0000 -8162.8803 0.0000 -8162.8803 -8162.8803 0.0000 2633.4818 2652.6953 49881.6000 2633.4818 2652.6953 BRACKET: 0.00137173 7.60381 -445.89 120.533 11561.4 ENERGY: 1522 316.3949 558.6658 519.9819 4.1891 -9841.9105 270.8782 8.9090 0.0000 0.0000 -8162.8915 0.0000 -8162.8915 -8162.8915 0.0000 2626.4782 2649.9976 49881.6000 2626.4782 2649.9976 BRACKET: 6.53204e-05 0.0112305 -445.89 -1.94041 120.533 ENERGY: 1523 316.4024 558.6656 519.9819 4.1890 -9841.9174 270.8778 8.9092 0.0000 0.0000 -8162.8916 0.0000 -8162.8916 -8162.8916 0.0000 2626.2838 2649.9232 49881.6000 2626.2838 2649.9232 BRACKET: 1.41181e-05 0.000891258 -1.94041 10.3042 120.533 ENERGY: 1524 316.3989 558.6657 519.9819 4.1891 -9841.9142 270.8780 8.9091 0.0000 0.0000 -8162.8916 0.0000 -8162.8916 -8162.8916 0.0000 2626.3740 2649.9577 49881.6000 2626.3740 2649.9577 BRACKET: 1.41181e-06 7.29195e-06 -1.94041 4.63023 10.3042 ENERGY: 1525 316.3982 558.6657 519.9819 4.1891 -9841.9136 270.8780 8.9091 0.0000 0.0000 -8162.8915 0.0000 -8162.8915 -8162.8915 0.0000 2626.3909 2649.9642 49881.6000 2626.3909 2649.9642 BRACKET: 7.77265e-07 1.28326e-05 3.56291 4.63023 10.3042 ENERGY: 1526 316.3988 558.6657 519.9819 4.1891 -9841.9141 270.8780 8.9091 0.0000 0.0000 -8162.8915 0.0000 -8162.8915 -8162.8915 0.0000 2626.3757 2649.9584 49881.6000 2626.3757 2649.9584 BRACKET: 6.66538e-07 1.20823e-05 4.52331 4.63023 10.3042 ENERGY: 1527 316.3989 558.6657 519.9819 4.1891 -9841.9142 270.8780 8.9091 0.0000 0.0000 -8162.8915 0.0000 -8162.8915 -8162.8915 0.0000 2626.3741 2649.9578 49881.6000 2626.3741 2649.9578 BRACKET: 6.55465e-07 7.0091e-06 4.6194 4.63023 10.3042 ENERGY: 1528 316.3989 558.6657 519.9819 4.1891 -9841.9142 270.8780 8.9091 0.0000 0.0000 -8162.8916 0.0000 -8162.8916 -8162.8916 0.0000 2626.3740 2649.9577 49881.6000 2626.3740 2649.9577 BRACKET: 6.54358e-07 6.14299e-06 4.62904 4.63023 10.3042 ENERGY: 1529 316.3989 558.6657 519.9819 4.1891 -9841.9142 270.8780 8.9091 0.0000 0.0000 -8162.8916 0.0000 -8162.8916 -8162.8916 0.0000 2626.3740 2649.9577 49881.6000 2626.3740 2649.9577 BRACKET: 6.54247e-07 6.14299e-06 4.63019 4.63023 10.3042 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 316.3989 558.6657 519.9819 4.1891 -9841.9142 270.8780 8.9091 0.0000 0.0000 -8162.8916 0.0000 -8162.8916 -8162.8916 0.0000 2626.3740 2649.9577 49881.6000 2626.3740 2649.9577 BRACKET: 6.54236e-07 6.14299e-06 4.63021 4.63023 10.3042 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.17061 ENERGY: 1531 316.5243 556.4650 519.8102 4.0060 -9844.1332 270.1954 8.9654 0.0000 0.0000 -8168.1668 0.0000 -8168.1668 -8168.1668 0.0000 2619.2629 2676.6567 49881.6000 2619.2629 2676.6567 ENERGY: 1532 319.3031 555.4053 519.7448 3.8706 -9846.4170 269.8297 9.0227 0.0000 0.0000 -8169.2408 0.0000 -8169.2408 -8169.2408 0.0000 2639.1044 2746.2483 49881.6000 2639.1044 2746.2483 ENERGY: 1533 332.8910 556.6950 519.9334 3.7406 -9851.1961 270.1139 9.1400 0.0000 0.0000 -8158.6821 0.0000 -8158.6821 -8158.6821 0.0000 2555.9141 2810.4847 49881.6000 2555.9141 2810.4847 BRACKET: 0.00188784 10.5587 -5050.54 1638.43 15182.5 ENERGY: 1534 318.3765 555.5595 519.7510 3.8994 -9845.8521 269.8892 9.0086 0.0000 0.0000 -8169.3679 0.0000 -8169.3679 -8169.3679 0.0000 2645.4229 2738.9073 49881.6000 2645.4229 2738.9073 BRACKET: 0.000629281 1.20111 -5050.54 -3.65929 1638.43 ENERGY: 1535 318.4619 555.5410 519.7501 3.8964 -9845.9087 269.8823 9.0100 0.0000 0.0000 -8169.3669 0.0000 -8169.3669 -8169.3669 0.0000 2644.8252 2739.6327 49881.6000 2644.8252 2739.6327 BRACKET: 0.000490581 1.20111 -5050.54 -3.65929 160.426 ENERGY: 1536 318.3849 555.5576 519.7509 3.8991 -9845.8577 269.8885 9.0087 0.0000 0.0000 -8169.3679 0.0000 -8169.3679 -8169.3679 0.0000 2645.3643 2738.9805 49881.6000 2645.3643 2738.9805 BRACKET: 0.000476711 1.20111 -5050.54 -3.65929 12.7488 ENERGY: 1537 318.3773 555.5593 519.7510 3.8994 -9845.8526 269.8891 9.0086 0.0000 0.0000 -8169.3680 0.0000 -8169.3680 -8169.3680 0.0000 2645.4170 2738.9146 49881.6000 2645.4170 2738.9146 BRACKET: 1.54112e-06 6.26746e-05 -3.65929 -2.0183 12.7488 ENERGY: 1538 318.3781 555.5592 519.7510 3.8993 -9845.8531 269.8890 9.0086 0.0000 0.0000 -8169.3679 0.0000 -8169.3679 -8169.3679 0.0000 2645.4117 2738.9211 49881.6000 2645.4117 2738.9211 BRACKET: 2.92812e-07 1.65952e-05 -3.65929 -2.0183 -0.541845 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.11461 ENERGY: 1539 316.9442 554.2614 519.7199 3.8421 -9847.0297 268.8280 9.0671 0.0000 0.0000 -8174.3670 0.0000 -8174.3670 -8174.3670 0.0000 2594.7930 2708.4219 49881.6000 2594.7930 2708.4219 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 318.1613 554.1570 519.7904 3.8229 -9848.2809 268.0938 9.1265 0.0000 0.0000 -8175.1291 0.0000 -8175.1291 -8175.1291 0.0000 2527.3638 2676.5522 49881.6000 2527.3638 2676.5522 ENERGY: 1541 328.5957 557.5633 520.2356 3.8997 -9851.0112 267.6740 9.2481 0.0000 0.0000 -8163.7946 0.0000 -8163.7946 -8163.7946 0.0000 2357.3761 2624.1300 49881.6000 2357.3761 2624.1300 BRACKET: 0.00191382 11.3344 -4525.01 2141.85 15674.4 ENERGY: 1542 317.4812 554.0600 519.7567 3.8249 -9847.8709 268.2929 9.1073 0.0000 0.0000 -8175.3479 0.0000 -8175.3479 -8175.3479 0.0000 2553.7183 2689.8082 49881.6000 2553.7183 2689.8082 BRACKET: 0.000637939 0.980901 -4525.01 -4.00284 2141.85 ENERGY: 1543 317.5369 554.0641 519.7596 3.8245 -9847.9117 268.2714 9.1092 0.0000 0.0000 -8175.3459 0.0000 -8175.3459 -8175.3459 0.0000 2551.4717 2688.7998 49881.6000 2551.4717 2688.7998 BRACKET: 0.000453649 0.980901 -4525.01 -4.00284 210.302 ENERGY: 1544 317.4867 554.0603 519.7570 3.8248 -9847.8750 268.2908 9.1075 0.0000 0.0000 -8175.3478 0.0000 -8175.3478 -8175.3478 0.0000 2553.4947 2689.7076 49881.6000 2553.4947 2689.7076 BRACKET: 0.00043522 0.980901 -4525.01 -4.00284 17.4298 ENERGY: 1545 317.4818 554.0600 519.7567 3.8249 -9847.8713 268.2927 9.1073 0.0000 0.0000 -8175.3479 0.0000 -8175.3479 -8175.3479 0.0000 2553.6959 2689.7981 49881.6000 2553.6959 2689.7981 BRACKET: 0.000433377 0.980901 -4525.01 -4.00284 -1.86002 ENERGY: 1546 317.4813 554.0600 519.7567 3.8249 -9847.8710 268.2929 9.1073 0.0000 0.0000 -8175.3479 0.0000 -8175.3479 -8175.3479 0.0000 2553.7161 2689.8071 49881.6000 2553.7161 2689.8071 BRACKET: 2.04767e-07 1.11702e-05 -4.00284 -3.78844 -1.86002 ENERGY: 1547 317.4814 554.0600 519.7567 3.8249 -9847.8710 268.2929 9.1073 0.0000 0.0000 -8175.3479 0.0000 -8175.3479 -8175.3479 0.0000 2553.7140 2689.8062 49881.6000 2553.7140 2689.8062 BRACKET: 3.89056e-08 1.25985e-05 -4.00284 -3.78844 -3.5956 ENERGY: 1548 317.4813 554.0600 519.7567 3.8249 -9847.8710 268.2929 9.1073 0.0000 0.0000 -8175.3479 0.0000 -8175.3479 -8175.3479 0.0000 2553.7158 2689.8070 49881.6000 2553.7158 2689.8070 BRACKET: 2.23196e-08 4.50151e-06 -4.00284 -3.78844 -3.76934 ENERGY: 1549 317.4813 554.0600 519.7567 3.8249 -9847.8710 268.2929 9.1073 0.0000 0.0000 -8175.3479 0.0000 -8175.3479 -8175.3479 0.0000 2553.7160 2689.8071 49881.6000 2553.7160 2689.8071 BRACKET: 2.06609e-08 4.86937e-06 -4.00284 -3.78844 -3.78664 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 317.4813 554.0600 519.7567 3.8249 -9847.8710 268.2929 9.1073 0.0000 0.0000 -8175.3479 0.0000 -8175.3479 -8175.3479 0.0000 2553.7160 2689.8071 49881.6000 2553.7160 2689.8071 BRACKET: 2.04951e-08 4.50151e-06 -4.00284 -3.78844 -3.78833 ENERGY: 1551 317.4813 554.0600 519.7567 3.8249 -9847.8710 268.2929 9.1073 0.0000 0.0000 -8175.3479 0.0000 -8175.3479 -8175.3479 0.0000 2553.7161 2689.8071 49881.6000 2553.7161 2689.8071 BRACKET: 2.04785e-08 4.50151e-06 -4.00284 -3.78844 -3.7884 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.05416 ENERGY: 1552 317.0297 551.6872 519.5547 3.8866 -9849.3490 267.8078 9.1704 0.0000 0.0000 -8180.2126 0.0000 -8180.2126 -8180.2126 0.0000 2600.3037 2710.1528 49881.6000 2600.3037 2710.1528 ENERGY: 1553 319.0893 550.3260 519.4543 4.0136 -9850.9004 267.6267 9.2345 0.0000 0.0000 -8181.1561 0.0000 -8181.1561 -8181.1561 0.0000 2634.2399 2732.3996 49881.6000 2634.2399 2732.3996 ENERGY: 1554 330.7545 550.6335 519.5580 4.4641 -9854.2420 268.2307 9.3658 0.0000 0.0000 -8171.2355 0.0000 -8171.2355 -8171.2355 0.0000 2656.4459 2774.9337 49881.6000 2656.4459 2774.9337 BRACKET: 0.00194121 9.92061 -4491.33 1570.87 13785.3 ENERGY: 1555 318.3141 550.5819 519.4705 3.9744 -9850.4906 267.6438 9.2178 0.0000 0.0000 -8181.2881 0.0000 -8181.2881 -8181.2881 0.0000 2629.3748 2729.1679 49881.6000 2629.3748 2729.1679 BRACKET: 0.000647069 1.07553 -4491.33 -2.95011 1570.87 ENERGY: 1556 318.3840 550.5532 519.4686 3.9781 -9850.5312 267.6411 9.2194 0.0000 0.0000 -8181.2867 0.0000 -8181.2867 -8181.2867 0.0000 2630.0420 2729.6278 49881.6000 2630.0420 2729.6278 BRACKET: 0.00049606 1.07553 -4491.33 -2.95011 154.363 ENERGY: 1557 318.3210 550.5790 519.4703 3.9748 -9850.4947 267.6435 9.2179 0.0000 0.0000 -8181.2881 0.0000 -8181.2881 -8181.2881 0.0000 2629.4415 2729.2134 49881.6000 2629.4415 2729.2134 BRACKET: 1.67788e-05 0.00148218 -2.95011 12.7812 154.363 ENERGY: 1558 318.3187 550.5799 519.4704 3.9746 -9850.4933 267.6436 9.2179 0.0000 0.0000 -8181.2881 0.0000 -8181.2881 -8181.2881 0.0000 2629.4194 2729.1983 49881.6000 2629.4194 2729.1983 BRACKET: 1.67788e-06 1.14726e-05 -2.95011 7.57864 12.7812 ENERGY: 1559 318.3177 550.5804 519.4704 3.9746 -9850.4928 267.6436 9.2179 0.0000 0.0000 -8181.2881 0.0000 -8181.2881 -8181.2881 0.0000 2629.4099 2729.1918 49881.6000 2629.4099 2729.1918 BRACKET: 1.12299e-06 2.58256e-05 -2.95011 5.33672 7.57864 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 318.3174 550.5805 519.4705 3.9746 -9850.4925 267.6436 9.2179 0.0000 0.0000 -8181.2881 0.0000 -8181.2881 -8181.2881 0.0000 2629.4063 2729.1894 49881.6000 2629.4063 2729.1894 BRACKET: 3.27523e-07 1.4353e-05 4.50824 5.33672 7.57864 ENERGY: 1561 318.3177 550.5804 519.4704 3.9746 -9850.4927 267.6436 9.2179 0.0000 0.0000 -8181.2882 0.0000 -8181.2882 -8181.2882 0.0000 2629.4095 2729.1916 49881.6000 2629.4095 2729.1916 BRACKET: 8.83856e-08 1.09129e-05 4.50824 5.25374 5.33672 ENERGY: 1562 318.3177 550.5804 519.4704 3.9746 -9850.4927 267.6436 9.2179 0.0000 0.0000 -8181.2881 0.0000 -8181.2881 -8181.2881 0.0000 2629.4092 2729.1914 49881.6000 2629.4092 2729.1914 BRACKET: 1.67933e-08 1.78363e-05 5.17918 5.25374 5.33672 ENERGY: 1563 318.3177 550.5804 519.4704 3.9746 -9850.4927 267.6436 9.2179 0.0000 0.0000 -8181.2881 0.0000 -8181.2881 -8181.2881 0.0000 2629.4095 2729.1915 49881.6000 2629.4095 2729.1915 BRACKET: 9.63403e-09 8.66222e-06 5.24659 5.25374 5.33672 ENERGY: 1564 318.3177 550.5804 519.4704 3.9746 -9850.4927 267.6436 9.2179 0.0000 0.0000 -8181.2882 0.0000 -8181.2882 -8181.2882 0.0000 2629.4095 2729.1916 49881.6000 2629.4095 2729.1916 BRACKET: 7.9547e-10 9.75029e-06 5.24659 5.25321 5.25374 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.08442 ENERGY: 1565 317.5169 550.2092 519.1898 4.2083 -9853.6739 267.1269 9.2793 0.0000 0.0000 -8186.1435 0.0000 -8186.1435 -8186.1435 0.0000 2640.2817 2710.7352 49881.6000 2640.2817 2710.7352 ENERGY: 1566 319.4642 550.6657 519.0117 4.4853 -9856.9395 266.9180 9.3419 0.0000 0.0000 -8187.0526 0.0000 -8187.0526 -8187.0526 0.0000 2647.2777 2703.1605 49881.6000 2647.2777 2703.1605 ENERGY: 1567 331.6367 554.0609 518.9642 5.1715 -9863.7361 267.4794 9.4702 0.0000 0.0000 -8176.9532 0.0000 -8176.9532 -8176.9532 0.0000 2579.4492 2650.5213 49881.6000 2579.4492 2650.5213 BRACKET: 0.00188787 10.0995 -4585.55 1696.55 14387.2 ENERGY: 1568 318.6672 550.4609 519.0497 4.4062 -9856.0492 266.9434 9.3249 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5070 2672.8700 49881.6000 2614.5070 2672.8700 BRACKET: 0.000629291 1.05348 -4585.55 -3.07104 1696.55 ENERGY: 1569 318.7379 550.4787 519.0456 4.4140 -9856.1382 266.9398 9.3266 0.0000 0.0000 -8187.1958 0.0000 -8187.1958 -8187.1958 0.0000 2614.4830 2672.5497 49881.6000 2614.4830 2672.5497 BRACKET: 0.000476344 1.05348 -4585.55 -3.07104 166.771 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 318.6742 550.4626 519.0493 4.4070 -9856.0581 266.9430 9.3250 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5051 2672.8380 49881.6000 2614.5051 2672.8380 BRACKET: 0.00046105 1.05348 -4585.55 -3.07104 13.9119 ENERGY: 1571 318.6694 550.4614 519.0496 4.4064 -9856.0520 266.9433 9.3249 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5064 2672.8600 49881.6000 2614.5064 2672.8600 BRACKET: 1.69941e-06 2.49705e-05 -3.07104 2.19063 13.9119 ENERGY: 1572 318.6692 550.4614 519.0496 4.4064 -9856.0517 266.9433 9.3249 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5065 2672.8611 49881.6000 2614.5065 2672.8611 BRACKET: 1.22554e-06 2.49705e-05 1.66446 2.19063 13.9119 ENERGY: 1573 318.6694 550.4614 519.0496 4.4064 -9856.0520 266.9433 9.3249 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5064 2672.8601 49881.6000 2614.5064 2672.8601 BRACKET: 1.17815e-06 2.49705e-05 2.1378 2.19063 13.9119 ENERGY: 1574 318.6694 550.4614 519.0496 4.4064 -9856.0520 266.9433 9.3249 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5064 2672.8601 49881.6000 2614.5064 2672.8601 BRACKET: 1.17341e-06 2.49705e-05 2.1853 2.19063 13.9119 ENERGY: 1575 318.6694 550.4614 519.0496 4.4064 -9856.0520 266.9433 9.3249 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5064 2672.8600 49881.6000 2614.5064 2672.8600 BRACKET: 1.17294e-06 2.49705e-05 2.19009 2.19063 13.9119 ENERGY: 1576 318.6694 550.4614 519.0496 4.4064 -9856.0520 266.9433 9.3249 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5064 2672.8600 49881.6000 2614.5064 2672.8600 BRACKET: 1.17289e-06 2.49705e-05 2.19059 2.19063 13.9119 ENERGY: 1577 318.6694 550.4614 519.0496 4.4064 -9856.0520 266.9433 9.3249 0.0000 0.0000 -8187.1970 0.0000 -8187.1970 -8187.1970 0.0000 2614.5064 2672.8600 49881.6000 2614.5064 2672.8600 BRACKET: 5.26524e-12 1.69333e-06 2.19059 2.19062 2.19063 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.09129 ENERGY: 1578 317.4408 550.0661 518.8928 4.6833 -9858.9922 266.3515 9.3887 0.0000 0.0000 -8192.1691 0.0000 -8192.1691 -8192.1691 0.0000 2643.9533 2679.7491 49881.6000 2643.9533 2679.7491 ENERGY: 1579 318.6193 550.4915 518.8385 4.9993 -9862.0133 266.0784 9.4534 0.0000 0.0000 -8193.5328 0.0000 -8193.5328 -8193.5328 0.0000 2661.6269 2689.9187 49881.6000 2661.6269 2689.9187 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 328.2085 553.8118 519.0373 5.7505 -9868.3154 266.5260 9.5860 0.0000 0.0000 -8185.3955 0.0000 -8185.3955 -8185.3955 0.0000 2660.2708 2718.7875 49881.6000 2660.2708 2718.7875 BRACKET: 0.00186178 8.13737 -5107.16 708.142 12429.4 ENERGY: 1581 318.3469 550.3957 518.8396 4.9587 -9861.6400 266.0944 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0136 2690.4145 49881.6000 2662.0136 2690.4145 BRACKET: 0.000620594 1.3901 -5107.16 -1.52433 708.142 ENERGY: 1582 318.3725 550.4048 518.8395 4.9627 -9861.6774 266.0925 9.4463 0.0000 0.0000 -8193.5591 0.0000 -8193.5591 -8193.5591 0.0000 2662.1697 2690.5496 49881.6000 2662.1697 2690.5496 BRACKET: 0.000552531 1.3901 -5107.16 -1.52433 69.4215 ENERGY: 1583 318.3494 550.3966 518.8396 4.9591 -9861.6437 266.0942 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0294 2690.4281 49881.6000 2662.0294 2690.4281 BRACKET: 7.56253e-06 0.000127756 -1.52433 5.57092 69.4215 ENERGY: 1584 318.3492 550.3965 518.8396 4.9590 -9861.6433 266.0942 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0277 2690.4267 49881.6000 2662.0277 2690.4267 BRACKET: 6.88735e-06 0.000127756 4.81011 5.57092 69.4215 ENERGY: 1585 318.3494 550.3966 518.8396 4.9591 -9861.6437 266.0942 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0292 2690.4280 49881.6000 2662.0292 2690.4280 BRACKET: 8.10733e-08 8.13741e-06 4.81011 5.49502 5.57092 ENERGY: 1586 318.3494 550.3966 518.8396 4.9591 -9861.6436 266.0942 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0291 2690.4278 49881.6000 2662.0291 2690.4278 BRACKET: 1.54039e-08 6.93408e-06 5.42638 5.49502 5.57092 ENERGY: 1587 318.3494 550.3966 518.8396 4.9591 -9861.6437 266.0942 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0292 2690.4280 49881.6000 2662.0292 2690.4280 BRACKET: 8.83699e-09 4.48127e-06 5.48793 5.49502 5.57092 ENERGY: 1588 318.3494 550.3966 518.8396 4.9591 -9861.6437 266.0942 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0292 2690.4280 49881.6000 2662.0292 2690.4280 BRACKET: 8.1803e-09 4.48127e-06 5.49422 5.49502 5.57092 ENERGY: 1589 318.3494 550.3966 518.8396 4.9591 -9861.6437 266.0942 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0292 2690.4280 49881.6000 2662.0292 2690.4280 BRACKET: 7.2966e-11 1.85542e-06 5.49422 5.49493 5.49502 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 318.3494 550.3966 518.8396 4.9591 -9861.6437 266.0942 9.4455 0.0000 0.0000 -8193.5592 0.0000 -8193.5592 -8193.5592 0.0000 2662.0292 2690.4280 49881.6000 2662.0292 2690.4280 BRACKET: 6.56694e-11 3.98251e-06 5.49422 5.49481 5.49493 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.06078 ENERGY: 1591 316.1868 548.9881 518.7426 5.0191 -9862.9262 266.1579 9.5108 0.0000 0.0000 -8198.3209 0.0000 -8198.3209 -8198.3209 0.0000 2687.9909 2683.1113 49881.6000 2687.9909 2683.1113 ENERGY: 1592 316.3587 548.5600 518.7560 5.1413 -9864.2915 266.5058 9.5771 0.0000 0.0000 -8199.3926 0.0000 -8199.3926 -8199.3926 0.0000 2701.1533 2677.8547 49881.6000 2701.1533 2677.8547 ENERGY: 1593 323.7468 550.6422 519.1128 5.5639 -9867.2874 268.0958 9.7128 0.0000 0.0000 -8190.4131 0.0000 -8190.4131 -8190.4131 0.0000 2694.3210 2678.8303 49881.6000 2694.3210 2678.8303 BRACKET: 0.00186645 8.97955 -4691.47 1242.03 13214.1 ENERGY: 1594 316.1291 548.5686 518.7441 5.1106 -9863.9994 266.4089 9.5631 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0299 2683.3588 49881.6000 2704.0299 2683.3588 BRACKET: 0.000622151 1.15413 -4691.47 -2.9704 1242.03 ENERGY: 1595 316.1474 548.5658 518.7451 5.1136 -9864.0288 266.4180 9.5645 0.0000 0.0000 -8199.4745 0.0000 -8199.4745 -8199.4745 0.0000 2704.2245 2683.2613 49881.6000 2704.2245 2683.2613 BRACKET: 0.000504859 1.15413 -4691.47 -2.9704 121.483 ENERGY: 1596 316.1308 548.5683 518.7442 5.1109 -9864.0023 266.4098 9.5632 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0496 2683.3491 49881.6000 2704.0496 2683.3491 BRACKET: 1.30324e-05 0.000606689 -2.9704 9.47322 121.483 ENERGY: 1597 316.1305 548.5683 518.7442 5.1109 -9864.0018 266.4096 9.5632 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0457 2683.3510 49881.6000 2704.0457 2683.3510 BRACKET: 1.19847e-05 0.000606689 7.0333 9.47322 121.483 ENERGY: 1598 316.1307 548.5683 518.7442 5.1109 -9864.0021 266.4097 9.5632 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0483 2683.3497 49881.6000 2704.0483 2683.3497 BRACKET: 1.18143e-05 0.000606689 8.66124 9.47322 121.483 ENERGY: 1599 316.1308 548.5683 518.7442 5.1109 -9864.0023 266.4098 9.5632 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0495 2683.3491 49881.6000 2704.0495 2683.3491 BRACKET: 1.17377e-05 0.000606689 9.3921 9.47322 121.483 Info: Benchmark time: 2 CPUs 0.21625 s/step 2.50289 days/ns 26439 kB memory TIMING: 1600 CPU: 521.441, 0.21625/step Wall: 521.441, 0.21625/step, 0.0240278 hours remaining, 26439 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 316.1308 548.5683 518.7442 5.1109 -9864.0023 266.4098 9.5632 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0496 2683.3491 49881.6000 2704.0496 2683.3491 BRACKET: 1.17301e-05 0.000606689 9.46538 9.47322 121.483 WRITING COORDINATES TO DCD FILE AT STEP 1600 ENERGY: 1601 316.1308 548.5683 518.7442 5.1109 -9864.0023 266.4098 9.5632 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0496 2683.3491 49881.6000 2704.0496 2683.3491 BRACKET: 8.50585e-10 5.07196e-06 9.46538 9.47249 9.47322 ENERGY: 1602 316.1308 548.5683 518.7442 5.1109 -9864.0023 266.4098 9.5632 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0496 2683.3490 49881.6000 2704.0496 2683.3490 BRACKET: 1.61611e-10 4.47437e-06 9.47161 9.47249 9.47322 ENERGY: 1603 316.1308 548.5683 518.7442 5.1109 -9864.0023 266.4098 9.5632 0.0000 0.0000 -8199.4751 0.0000 -8199.4751 -8199.4751 0.0000 2704.0496 2683.3491 49881.6000 2704.0496 2683.3491 BRACKET: 9.27138e-11 4.47437e-06 9.47245 9.47249 9.47322 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.98667 ENERGY: 1604 316.0321 547.1907 518.7206 5.1163 -9866.9524 266.2310 9.6369 0.0000 0.0000 -8204.0248 0.0000 -8204.0248 -8204.0248 0.0000 2713.4047 2700.1701 49881.6000 2713.4047 2700.1701 ENERGY: 1605 318.0620 546.8225 518.7943 5.1586 -9869.9817 266.3203 9.7116 0.0000 0.0000 -8205.1123 0.0000 -8205.1123 -8205.1123 0.0000 2709.6519 2717.7803 49881.6000 2709.6519 2717.7803 ENERGY: 1606 328.5319 549.1456 519.2338 5.3533 -9876.2665 267.3374 9.8643 0.0000 0.0000 -8196.8004 0.0000 -8196.8004 -8196.8004 0.0000 2670.0140 2762.6080 49881.6000 2670.0140 2762.6080 BRACKET: 0.0019102 8.31192 -4433.64 1023.18 12062.4 ENERGY: 1607 317.5196 546.8143 518.7731 5.1479 -9869.4107 266.2828 9.6975 0.0000 0.0000 -8205.1754 0.0000 -8205.1754 -8205.1754 0.0000 2710.9637 2714.0326 49881.6000 2710.9637 2714.0326 BRACKET: 0.000636734 1.15057 -4433.64 -1.43471 1023.18 ENERGY: 1608 317.5705 546.8135 518.7751 5.1489 -9869.4677 266.2861 9.6989 0.0000 0.0000 -8205.1746 0.0000 -8205.1746 -8205.1746 0.0000 2710.8503 2714.4034 49881.6000 2710.8503 2714.4034 BRACKET: 0.000529387 1.15057 -4433.64 -1.43471 100.984 ENERGY: 1609 317.5247 546.8142 518.7733 5.1480 -9869.4163 266.2831 9.6977 0.0000 0.0000 -8205.1753 0.0000 -8205.1753 -8205.1753 0.0000 2710.9536 2714.0707 49881.6000 2710.9536 2714.0707 BRACKET: 0.000518652 1.15057 -4433.64 -1.43471 8.80455 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 317.5201 546.8143 518.7731 5.1479 -9869.4113 266.2828 9.6975 0.0000 0.0000 -8205.1754 0.0000 -8205.1754 -8205.1754 0.0000 2710.9626 2714.0363 49881.6000 2710.9626 2714.0363 BRACKET: 1.19275e-06 0.000135558 -1.43471 -0.410756 8.80455 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 1.07699 ENERGY: 1611 317.4341 546.1546 518.6195 5.0435 -9873.2393 266.3041 9.7701 0.0000 0.0000 -8209.9135 0.0000 -8209.9135 -8209.9135 0.0000 2684.6278 2720.1576 49881.6000 2684.6278 2720.1576 ENERGY: 1612 319.3455 546.6676 518.5690 4.9655 -9877.1584 266.6065 9.8437 0.0000 0.0000 -8211.1606 0.0000 -8211.1606 -8211.1606 0.0000 2645.5931 2728.9787 49881.6000 2645.5931 2728.9787 ENERGY: 1613 329.2287 551.1843 518.7765 4.8889 -9885.2642 268.0968 9.9944 0.0000 0.0000 -8203.0944 0.0000 -8203.0944 -8203.0944 0.0000 2506.3695 2731.7452 49881.6000 2506.3695 2731.7452 BRACKET: 0.0018063 8.06619 -4976.83 838.041 12593 ENERGY: 1614 318.9466 546.5217 518.5699 4.9751 -9876.5889 266.5452 9.8331 0.0000 0.0000 -8211.1973 0.0000 -8211.1973 -8211.1973 0.0000 2621.8070 2697.3498 49881.6000 2621.8070 2697.3498 BRACKET: 0.000602101 1.28378 -4976.83 -1.41369 838.041 ENERGY: 1615 318.9846 546.5352 518.5697 4.9741 -9876.6459 266.5511 9.8341 0.0000 0.0000 -8211.1971 0.0000 -8211.1971 -8211.1971 0.0000 2621.2172 2697.5301 49881.6000 2621.2172 2697.5301 BRACKET: 0.000524052 1.28378 -4976.83 -1.41369 82.4946 ENERGY: 1616 318.9504 546.5230 518.5699 4.9750 -9876.5944 266.5458 9.8332 0.0000 0.0000 -8211.1972 0.0000 -8211.1972 -8211.1972 0.0000 2621.7495 2697.3691 49881.6000 2621.7495 2697.3691 BRACKET: 0.000516247 1.28378 -4976.83 -1.41369 6.97627 ENERGY: 1617 318.9470 546.5218 518.5699 4.9751 -9876.5894 266.5453 9.8331 0.0000 0.0000 -8211.1973 0.0000 -8211.1973 -8211.1973 0.0000 2621.8012 2697.3516 49881.6000 2621.8012 2697.3516 BRACKET: 0.000515466 1.28378 -4976.83 -1.41369 -0.574726 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.979016 ENERGY: 1618 318.5495 544.9709 518.3952 4.8917 -9879.4874 267.1876 9.9047 0.0000 0.0000 -8215.5877 0.0000 -8215.5877 -8215.5877 0.0000 2619.6976 2697.4862 49881.6000 2619.6976 2697.4862 ENERGY: 1619 320.0715 544.6584 518.3186 4.8459 -9882.4644 268.0918 9.9774 0.0000 0.0000 -8216.5009 0.0000 -8216.5009 -8216.5009 0.0000 2627.8453 2722.0115 49881.6000 2627.8453 2722.0115 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 328.8837 547.8013 518.4597 4.8669 -9888.6680 270.7312 10.1259 0.0000 0.0000 -8207.7992 0.0000 -8207.7992 -8207.7992 0.0000 2567.9165 2737.3439 49881.6000 2567.9165 2737.3439 BRACKET: 0.001876 8.70171 -4246.98 1326.95 12627.3 ENERGY: 1621 319.5352 544.6198 518.3280 4.8534 -9881.7480 267.8522 9.9600 0.0000 0.0000 -8216.5994 0.0000 -8216.5994 -8216.5994 0.0000 2631.1315 2720.1157 49881.6000 2631.1315 2720.1157 BRACKET: 0.000625335 1.01169 -4246.98 -3.52092 1326.95 ENERGY: 1622 319.5840 544.6205 518.3268 4.8525 -9881.8196 267.8755 9.9617 0.0000 0.0000 -8216.5987 0.0000 -8216.5987 -8216.5987 0.0000 2630.7525 2720.2188 49881.6000 2630.7525 2720.2188 BRACKET: 0.000491365 1.01169 -4246.98 -3.52092 129.418 ENERGY: 1623 319.5400 544.6198 518.3278 4.8533 -9881.7550 267.8546 9.9602 0.0000 0.0000 -8216.5993 0.0000 -8216.5993 -8216.5993 0.0000 2631.0954 2720.1275 49881.6000 2631.0954 2720.1275 BRACKET: 0.000477968 1.01169 -4246.98 -3.52092 9.773 ENERGY: 1624 319.5357 544.6198 518.3279 4.8534 -9881.7487 267.8525 9.9600 0.0000 0.0000 -8216.5994 0.0000 -8216.5994 -8216.5994 0.0000 2631.1277 2720.1167 49881.6000 2631.1277 2720.1167 BRACKET: 1.48855e-06 0.000163816 -3.52092 -2.19189 9.773 ENERGY: 1625 319.5361 544.6198 518.3279 4.8534 -9881.7494 267.8527 9.9600 0.0000 0.0000 -8216.5994 0.0000 -8216.5994 -8216.5994 0.0000 2631.1243 2720.1176 49881.6000 2631.1243 2720.1176 BRACKET: 2.82824e-07 1.6621e-05 -3.52092 -2.19189 -0.99527 ENERGY: 1626 319.5357 544.6198 518.3279 4.8534 -9881.7488 267.8525 9.9600 0.0000 0.0000 -8216.5994 0.0000 -8216.5994 -8216.5994 0.0000 2631.1274 2720.1168 49881.6000 2631.1274 2720.1168 BRACKET: 1.62252e-07 1.63525e-05 -3.52092 -2.19189 -2.07209 ENERGY: 1627 319.5357 544.6198 518.3279 4.8534 -9881.7487 267.8525 9.9600 0.0000 0.0000 -8216.5994 0.0000 -8216.5994 -8216.5994 0.0000 2631.1277 2720.1167 49881.6000 2631.1277 2720.1167 BRACKET: 1.50195e-07 1.63525e-05 -3.52092 -2.19189 -2.17969 ENERGY: 1628 319.5357 544.6198 518.3279 4.8534 -9881.7487 267.8525 9.9600 0.0000 0.0000 -8216.5995 0.0000 -8216.5995 -8216.5995 0.0000 2631.1277 2720.1167 49881.6000 2631.1277 2720.1167 BRACKET: 1.33969e-09 5.73893e-06 -2.19189 -2.19071 -2.17969 ENERGY: 1629 319.5357 544.6198 518.3279 4.8534 -9881.7487 267.8525 9.9600 0.0000 0.0000 -8216.5995 0.0000 -8216.5995 -8216.5995 0.0000 2631.1277 2720.1167 49881.6000 2631.1277 2720.1167 BRACKET: 2.54542e-10 4.39517e-06 -2.19189 -2.19071 -2.18945 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 319.5357 544.6198 518.3279 4.8534 -9881.7487 267.8525 9.9600 0.0000 0.0000 -8216.5995 0.0000 -8216.5995 -8216.5995 0.0000 2631.1277 2720.1167 49881.6000 2631.1277 2720.1167 BRACKET: 1.20573e-10 2.87358e-06 -2.19071 -2.19053 -2.18945 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.933766 ENERGY: 1631 318.4385 542.9826 518.2396 4.8882 -9883.9373 268.4598 10.0386 0.0000 0.0000 -8220.8899 0.0000 -8220.8899 -8220.8899 0.0000 2626.8735 2698.8242 49881.6000 2626.8735 2698.8242 ENERGY: 1632 319.2372 542.3634 518.2472 4.9565 -9886.2091 269.3263 10.1181 0.0000 0.0000 -8221.9602 0.0000 -8221.9602 -8221.9602 0.0000 2611.6438 2679.9958 49881.6000 2611.6438 2679.9958 ENERGY: 1633 326.5683 544.1534 518.5500 5.1950 -9891.0143 271.8839 10.2802 0.0000 0.0000 -8214.3835 0.0000 -8214.3835 -8214.3835 0.0000 2548.4560 2649.9889 49881.6000 2548.4560 2649.9889 BRACKET: 0.0018941 7.57673 -4247.96 857.846 11170.9 ENERGY: 1634 318.9702 542.3966 518.2392 4.9427 -9885.8229 269.1622 10.1047 0.0000 0.0000 -8222.0073 0.0000 -8222.0073 -8222.0073 0.0000 2614.9466 2682.9633 49881.6000 2614.9466 2682.9633 BRACKET: 0.000631368 1.11738 -4247.96 -1.51509 857.846 ENERGY: 1635 318.9945 542.3920 518.2399 4.9441 -9885.8615 269.1782 10.1060 0.0000 0.0000 -8222.0067 0.0000 -8222.0067 -8222.0067 0.0000 2614.6290 2682.6621 49881.6000 2614.6290 2682.6621 BRACKET: 0.000535902 1.11738 -4247.96 -1.51509 84.3864 ENERGY: 1636 318.9726 542.3961 518.2393 4.9428 -9885.8270 269.1638 10.1048 0.0000 0.0000 -8222.0075 0.0000 -8222.0075 -8222.0075 0.0000 2614.9126 2682.9308 49881.6000 2614.9126 2682.9308 BRACKET: 1.06073e-05 0.000769911 -1.51509 7.07789 84.3864 ENERGY: 1637 318.9723 542.3962 518.2393 4.9428 -9885.8266 269.1636 10.1048 0.0000 0.0000 -8222.0075 0.0000 -8222.0075 -8222.0075 0.0000 2614.9158 2682.9338 49881.6000 2614.9158 2682.9338 BRACKET: 9.65265e-06 0.000769911 6.21887 7.07789 84.3864 ENERGY: 1638 318.9726 542.3961 518.2393 4.9428 -9885.8269 269.1638 10.1048 0.0000 0.0000 -8222.0075 0.0000 -8222.0075 -8222.0075 0.0000 2614.9129 2682.9310 49881.6000 2614.9129 2682.9310 BRACKET: 9.55718e-06 0.000769911 6.99197 7.07789 84.3864 ENERGY: 1639 318.9726 542.3961 518.2393 4.9428 -9885.8270 269.1638 10.1048 0.0000 0.0000 -8222.0075 0.0000 -8222.0075 -8222.0075 0.0000 2614.9126 2682.9308 49881.6000 2614.9126 2682.9308 BRACKET: 9.54764e-06 0.000769911 7.06916 7.07789 84.3864 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 318.9726 542.3961 518.2393 4.9428 -9885.8270 269.1638 10.1048 0.0000 0.0000 -8222.0075 0.0000 -8222.0075 -8222.0075 0.0000 2614.9126 2682.9308 49881.6000 2614.9126 2682.9308 BRACKET: 1.06073e-09 5.37681e-06 7.06916 7.077 7.07789 ENERGY: 1641 318.9726 542.3961 518.2393 4.9428 -9885.8270 269.1638 10.1048 0.0000 0.0000 -8222.0075 0.0000 -8222.0075 -8222.0075 0.0000 2614.9126 2682.9308 49881.6000 2614.9126 2682.9308 BRACKET: 9.54658e-10 6.99047e-06 7.06916 7.0763 7.077 ENERGY: 1642 318.9726 542.3961 518.2393 4.9428 -9885.8270 269.1638 10.1048 0.0000 0.0000 -8222.0075 0.0000 -8222.0075 -8222.0075 0.0000 2614.9126 2682.9308 49881.6000 2614.9126 2682.9308 BRACKET: 1.81385e-10 1.93293e-06 7.07556 7.0763 7.077 ENERGY: 1643 318.9726 542.3961 518.2393 4.9428 -9885.8270 269.1638 10.1048 0.0000 0.0000 -8222.0075 0.0000 -8222.0075 -8222.0075 0.0000 2614.9126 2682.9308 49881.6000 2614.9126 2682.9308 BRACKET: 8.59192e-11 2.26081e-06 7.07556 7.07617 7.0763 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.987403 ENERGY: 1644 317.7934 541.8690 518.2395 4.9893 -9889.5849 270.0377 10.1771 0.0000 0.0000 -8226.4788 0.0000 -8226.4788 -8226.4788 0.0000 2668.3468 2738.7992 49881.6000 2668.3468 2738.7992 ENERGY: 1645 318.5061 542.1597 518.3472 5.0680 -9893.4431 271.1945 10.2503 0.0000 0.0000 -8227.9172 0.0000 -8227.9172 -8227.9172 0.0000 2709.3412 2796.4424 49881.6000 2709.3412 2796.4424 ENERGY: 1646 325.6373 545.2052 518.8844 5.3205 -9901.4665 274.4200 10.3996 0.0000 0.0000 -8221.5995 0.0000 -8221.5995 -8221.5995 0.0000 2757.8441 2920.9815 49881.6000 2757.8441 2920.9815 BRACKET: 0.00181879 6.31765 -4880.91 139.784 10330.2 ENERGY: 1647 318.3496 542.0937 518.3316 5.0587 -9893.0530 271.0657 10.2430 0.0000 0.0000 -8227.9106 0.0000 -8227.9106 -8227.9106 0.0000 2705.7376 2790.5334 49881.6000 2705.7376 2790.5334 BRACKET: 0.00127315 6.31765 -363.976 139.784 10330.2 ENERGY: 1648 318.4601 542.1402 518.3427 5.0654 -9893.3332 271.1579 10.2483 0.0000 0.0000 -8227.9186 0.0000 -8227.9186 -8227.9186 0.0000 2708.3358 2794.7728 49881.6000 2708.3358 2794.7728 BRACKET: 6.06262e-05 0.00796165 -363.976 -2.27947 139.784 ENERGY: 1649 318.4646 542.1422 518.3432 5.0656 -9893.3441 271.1615 10.2485 0.0000 0.0000 -8227.9185 0.0000 -8227.9185 -8227.9185 0.0000 2708.4377 2794.9407 49881.6000 2708.4377 2794.9407 BRACKET: 4.52441e-05 0.00796165 -363.976 -2.27947 11.9213 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 318.4605 542.1404 518.3428 5.0654 -9893.3343 271.1583 10.2483 0.0000 0.0000 -8227.9186 0.0000 -8227.9186 -8227.9186 0.0000 2708.3459 2794.7894 49881.6000 2708.3459 2794.7894 BRACKET: 1.70913e-06 0.00012644 -2.27947 -0.858943 11.9213 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.970528 ENERGY: 1651 317.7581 541.7302 518.4309 5.0896 -9897.6931 272.1018 10.3203 0.0000 0.0000 -8232.2622 0.0000 -8232.2622 -8232.2622 0.0000 2714.4102 2793.1273 49881.6000 2714.4102 2793.1273 ENERGY: 1652 319.0575 542.0751 518.6205 5.1456 -9902.1558 273.3467 10.3933 0.0000 0.0000 -8233.5172 0.0000 -8233.5172 -8233.5172 0.0000 2709.0227 2794.1015 49881.6000 2709.0227 2794.1015 ENERGY: 1653 327.7163 545.0327 519.3033 5.3540 -9911.3861 276.8157 10.5421 0.0000 0.0000 -8226.6219 0.0000 -8226.6219 -8226.6219 0.0000 2664.2193 2804.4085 49881.6000 2664.2193 2804.4085 BRACKET: 0.00181745 6.8953 -4622.65 498.84 10932.2 ENERGY: 1654 318.8372 542.0066 518.5970 5.1386 -9901.7044 273.2081 10.3860 0.0000 0.0000 -8233.5310 0.0000 -8233.5310 -8233.5310 0.0000 2710.0714 2793.8791 49881.6000 2710.0714 2793.8791 BRACKET: 0.000605815 1.26881 -4622.65 -15.5928 498.84 ENERGY: 1655 318.8583 542.0131 518.5993 5.1392 -9901.7496 273.2218 10.3867 0.0000 0.0000 -8233.5311 0.0000 -8233.5311 -8233.5311 0.0000 2709.9700 2793.8985 49881.6000 2709.9700 2793.8985 BRACKET: 6.05815e-05 0.0139641 -15.5928 35.8248 498.84 ENERGY: 1656 318.8521 542.0112 518.5986 5.1390 -9901.7365 273.2178 10.3865 0.0000 0.0000 -8233.5312 0.0000 -8233.5312 -8233.5312 0.0000 2709.9992 2793.8924 49881.6000 2709.9992 2793.8924 BRACKET: 6.05815e-06 0.000180183 -15.5928 20.8818 35.8248 ENERGY: 1657 318.8496 542.0104 518.5983 5.1390 -9901.7312 273.2162 10.3864 0.0000 0.0000 -8233.5312 0.0000 -8233.5312 -8233.5312 0.0000 2710.0106 2793.8896 49881.6000 2710.0106 2793.8896 BRACKET: 4.29741e-06 0.000209464 -15.5928 14.8181 20.8818 ENERGY: 1658 318.8484 542.0100 518.5982 5.1389 -9901.7286 273.2154 10.3864 0.0000 0.0000 -8233.5312 0.0000 -8233.5312 -8233.5312 0.0000 2710.0165 2793.8883 49881.6000 2710.0165 2793.8883 BRACKET: 3.58305e-06 0.000235997 -15.5928 11.7431 14.8181 ENERGY: 1659 318.8473 542.0097 518.5981 5.1389 -9901.7261 273.2147 10.3863 0.0000 0.0000 -8233.5312 0.0000 -8233.5312 -8233.5312 0.0000 2710.0224 2793.8877 49881.6000 2710.0224 2793.8877 BRACKET: 6.84356e-07 7.43895e-05 9.00679 11.7431 14.8181 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 318.8483 542.0100 518.5982 5.1389 -9901.7283 273.2153 10.3864 0.0000 0.0000 -8233.5312 0.0000 -8233.5312 -8233.5312 0.0000 2710.0171 2793.8882 49881.6000 2710.0171 2793.8882 BRACKET: 3.94487e-07 2.65335e-05 11.4697 11.7431 14.8181 ENERGY: 1661 318.8484 542.0100 518.5982 5.1389 -9901.7285 273.2154 10.3864 0.0000 0.0000 -8233.5312 0.0000 -8233.5312 -8233.5312 0.0000 2710.0166 2793.8883 49881.6000 2710.0166 2793.8883 BRACKET: 3.655e-07 2.65335e-05 11.7159 11.7431 14.8181 ENERGY: 1662 318.8484 542.0100 518.5982 5.1389 -9901.7286 273.2154 10.3864 0.0000 0.0000 -8233.5312 0.0000 -8233.5312 -8233.5312 0.0000 2710.0165 2793.8883 49881.6000 2710.0165 2793.8883 BRACKET: 3.62601e-07 2.65335e-05 11.7405 11.7431 14.8181 ENERGY: 1663 318.8484 542.0100 518.5982 5.1389 -9901.7286 273.2154 10.3864 0.0000 0.0000 -8233.5312 0.0000 -8233.5312 -8233.5312 0.0000 2710.0165 2793.8883 49881.6000 2710.0165 2793.8883 BRACKET: 3.62311e-07 2.65335e-05 11.7429 11.7431 14.8181 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.875751 ENERGY: 1664 317.2187 540.5331 518.6621 5.0152 -9903.6495 274.1847 10.4518 0.0000 0.0000 -8237.5839 0.0000 -8237.5839 -8237.5839 0.0000 2773.1362 2790.1127 49881.6000 2773.1362 2790.1127 ENERGY: 1665 317.5756 539.6889 518.8194 4.9170 -9905.6672 275.4341 10.5180 0.0000 0.0000 -8238.7142 0.0000 -8238.7142 -8238.7142 0.0000 2825.7470 2788.5897 49881.6000 2825.7470 2788.5897 ENERGY: 1666 324.2469 539.8946 519.4141 4.7974 -9909.9908 278.8545 10.6527 0.0000 0.0000 -8232.1306 0.0000 -8232.1306 -8232.1306 0.0000 2900.8108 2793.7751 49881.6000 2900.8108 2793.7751 BRACKET: 0.00188861 6.58366 -4118.8 535.588 9956.57 ENERGY: 1667 317.4338 539.7537 518.7966 4.9270 -9905.4302 275.2757 10.5103 0.0000 0.0000 -8238.7331 0.0000 -8238.7331 -8238.7331 0.0000 2820.2186 2788.6304 49881.6000 2820.2186 2788.6304 BRACKET: 0.000629538 1.14918 -4118.8 -0.429133 535.588 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.963255 ENERGY: 1668 316.5387 538.8366 518.9330 4.8136 -9908.4842 275.8651 10.5839 0.0000 0.0000 -8242.9133 0.0000 -8242.9133 -8242.9133 0.0000 2840.5014 2801.9767 49881.6000 2840.5014 2801.9767 ENERGY: 1669 317.7060 538.5833 519.1684 4.7290 -9911.6377 276.7822 10.6583 0.0000 0.0000 -8244.0104 0.0000 -8244.0104 -8244.0104 0.0000 2849.9661 2818.5658 49881.6000 2849.9661 2818.5658 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 326.2594 540.0722 519.9354 4.6462 -9918.2547 279.7057 10.8093 0.0000 0.0000 -8236.8265 0.0000 -8236.8265 -8236.8265 0.0000 2836.0531 2861.2735 49881.6000 2836.0531 2861.2735 BRACKET: 0.0017789 7.18391 -4455.78 762.141 11407.9 ENERGY: 1671 317.4071 538.5789 519.1279 4.7396 -9911.1712 276.6271 10.6474 0.0000 0.0000 -8244.0433 0.0000 -8244.0433 -8244.0433 0.0000 2849.2724 2815.9552 49881.6000 2849.2724 2815.9552 BRACKET: 0.000592966 1.12995 -4455.78 -2.4213 762.141 ENERGY: 1672 317.4351 538.5787 519.1319 4.7385 -9911.2176 276.6423 10.6485 0.0000 0.0000 -8244.0428 0.0000 -8244.0428 -8244.0428 0.0000 2849.3542 2816.2153 49881.6000 2849.3542 2816.2153 BRACKET: 0.000515115 1.12995 -4455.78 -2.4213 73.9738 ENERGY: 1673 317.4099 538.5788 519.1283 4.7395 -9911.1758 276.6286 10.6475 0.0000 0.0000 -8244.0432 0.0000 -8244.0432 -8244.0432 0.0000 2849.2817 2815.9822 49881.6000 2849.2817 2815.9822 BRACKET: 0.00050733 1.12995 -4455.78 -2.4213 5.21327 ENERGY: 1674 317.4074 538.5789 519.1279 4.7396 -9911.1717 276.6272 10.6474 0.0000 0.0000 -8244.0433 0.0000 -8244.0433 -8244.0433 0.0000 2849.2732 2815.9578 49881.6000 2849.2732 2815.9578 BRACKET: 8.65006e-07 0.000119403 -2.4213 -1.65743 5.21327 ENERGY: 1675 317.4077 538.5788 519.1280 4.7396 -9911.1721 276.6274 10.6474 0.0000 0.0000 -8244.0433 0.0000 -8244.0433 -8244.0433 0.0000 2849.2739 2815.9601 49881.6000 2849.2739 2815.9601 BRACKET: 7.78506e-07 0.000126406 -1.65743 -0.969603 5.21327 ENERGY: 1676 317.4079 538.5788 519.1280 4.7395 -9911.1725 276.6275 10.6474 0.0000 0.0000 -8244.0433 0.0000 -8244.0433 -8244.0433 0.0000 2849.2746 2815.9622 49881.6000 2849.2746 2815.9622 BRACKET: 1.47916e-07 7.00351e-06 -1.65743 -0.969603 -0.35086 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.964171 ENERGY: 1677 317.1182 538.5389 519.1145 4.6546 -9915.7804 277.4487 10.7190 0.0000 0.0000 -8248.1865 0.0000 -8248.1865 -8248.1865 0.0000 2820.1709 2827.7450 49881.6000 2820.1709 2827.7450 ENERGY: 1678 318.8531 539.1765 519.1955 4.6012 -9920.4887 278.6049 10.7913 0.0000 0.0000 -8249.2661 0.0000 -8249.2661 -8249.2661 0.0000 2779.9712 2842.9017 49881.6000 2779.9712 2842.9017 ENERGY: 1679 328.4657 542.4873 519.6410 4.5883 -9930.2029 282.0218 10.9381 0.0000 0.0000 -8242.0607 0.0000 -8242.0607 -8242.0607 0.0000 2652.8953 2870.1276 49881.6000 2652.8953 2870.1276 BRACKET: 0.00176328 7.20545 -4453.45 790.571 11533 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 318.4623 539.0373 519.1773 4.6072 -9919.7732 278.4086 10.7804 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4657 2838.1416 49881.6000 2784.4657 2838.1416 BRACKET: 0.000587761 1.1136 -4453.45 -2.74129 790.571 ENERGY: 1681 318.4993 539.0505 519.1790 4.6066 -9919.8446 278.4279 10.7815 0.0000 0.0000 -8249.2999 0.0000 -8249.2999 -8249.2999 0.0000 2783.8055 2838.3920 49881.6000 2783.8055 2838.3920 BRACKET: 0.000508179 1.1136 -4453.45 -2.74129 76.5203 ENERGY: 1682 318.4659 539.0386 519.1775 4.6072 -9919.7803 278.4106 10.7805 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4001 2838.1668 49881.6000 2784.4001 2838.1668 BRACKET: 0.000500221 1.1136 -4453.45 -2.74129 5.18327 ENERGY: 1683 318.4626 539.0374 519.1773 4.6072 -9919.7739 278.4088 10.7804 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4592 2838.1441 49881.6000 2784.4592 2838.1441 BRACKET: 8.84246e-07 3.29071e-05 -2.74129 -1.94888 5.18327 ENERGY: 1684 318.4629 539.0375 519.1773 4.6072 -9919.7745 278.4090 10.7804 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4532 2838.1463 49881.6000 2784.4532 2838.1463 BRACKET: 1.68007e-07 1.21986e-05 -2.74129 -1.94888 -1.2355 ENERGY: 1685 318.4627 539.0374 519.1773 4.6072 -9919.7739 278.4089 10.7804 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4586 2838.1443 49881.6000 2784.4586 2838.1443 BRACKET: 9.63828e-08 1.34571e-05 -2.74129 -1.94888 -1.87741 ENERGY: 1686 318.4626 539.0374 519.1773 4.6072 -9919.7739 278.4088 10.7804 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4591 2838.1441 49881.6000 2784.4591 2838.1441 BRACKET: 8.92204e-08 1.21986e-05 -2.74129 -1.94888 -1.94178 ENERGY: 1687 318.4626 539.0374 519.1773 4.6072 -9919.7739 278.4088 10.7804 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4591 2838.1441 49881.6000 2784.4591 2838.1441 BRACKET: 7.95821e-10 1.2302e-05 -1.94888 -1.9479 -1.94178 ENERGY: 1688 318.4626 539.0374 519.1773 4.6072 -9919.7739 278.4088 10.7804 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4591 2838.1441 49881.6000 2784.4591 2838.1441 BRACKET: 1.51206e-10 2.11412e-06 -1.94888 -1.9479 -1.94752 ENERGY: 1689 318.4626 539.0374 519.1773 4.6072 -9919.7739 278.4088 10.7804 0.0000 0.0000 -8249.3001 0.0000 -8249.3001 -8249.3001 0.0000 2784.4591 2838.1441 49881.6000 2784.4591 2838.1441 BRACKET: 8.67445e-11 2.10728e-06 -1.94888 -1.9479 -1.94803 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.886153 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 318.9615 537.5488 519.0342 4.6398 -9923.5181 279.3565 10.8452 0.0000 0.0000 -8253.1321 0.0000 -8253.1321 -8253.1321 0.0000 2783.9081 2836.6639 49881.6000 2783.9081 2836.6639 ENERGY: 1691 321.4893 536.7923 518.9740 4.6971 -9927.3413 280.6031 10.9106 0.0000 0.0000 -8253.8748 0.0000 -8253.8748 -8253.8748 0.0000 2790.4888 2855.8072 49881.6000 2790.4888 2855.8072 ENERGY: 1692 332.6617 537.4830 519.1016 4.8848 -9935.2192 284.0522 11.0435 0.0000 0.0000 -8245.9923 0.0000 -8245.9923 -8245.9923 0.0000 2751.6128 2882.6494 49881.6000 2751.6128 2882.6494 BRACKET: 0.00181918 7.88245 -3777.66 1333.83 11708.8 ENERGY: 1693 320.6348 536.9188 518.9817 4.6798 -9926.3367 280.2486 10.8935 0.0000 0.0000 -8253.9794 0.0000 -8253.9794 -8253.9794 0.0000 2804.0395 2864.7809 49881.6000 2804.0395 2864.7809 BRACKET: 0.000606393 0.847278 -3777.66 -2.13124 1333.83 ENERGY: 1694 320.7140 536.9039 518.9807 4.6815 -9926.4367 280.2831 10.8952 0.0000 0.0000 -8253.9782 0.0000 -8253.9782 -8253.9782 0.0000 2803.9866 2865.1443 49881.6000 2803.9866 2865.1443 BRACKET: 0.000464138 0.847278 -3777.66 -2.13124 131.34 ENERGY: 1695 320.6426 536.9173 518.9816 4.6800 -9926.3467 280.2521 10.8937 0.0000 0.0000 -8253.9794 0.0000 -8253.9794 -8253.9794 0.0000 2804.0344 2864.8170 49881.6000 2804.0344 2864.8170 BRACKET: 0.000449913 0.847278 -3777.66 -2.13124 11.2136 ENERGY: 1696 320.6357 536.9187 518.9817 4.6799 -9926.3378 280.2490 10.8935 0.0000 0.0000 -8253.9794 0.0000 -8253.9794 -8253.9794 0.0000 2804.0389 2864.7851 49881.6000 2804.0389 2864.7851 BRACKET: 0.000448518 0.847278 -3777.66 -2.13124 -0.564247 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.913116 ENERGY: 1697 319.3259 536.5951 518.9061 4.8451 -9929.4303 280.8504 10.9589 0.0000 0.0000 -8257.9489 0.0000 -8257.9489 -8257.9489 0.0000 2766.5876 2822.1018 49881.6000 2766.5876 2822.1018 ENERGY: 1698 319.8341 536.9733 518.9106 5.0375 -9932.6013 281.7385 11.0249 0.0000 0.0000 -8259.0825 0.0000 -8259.0825 -8259.0825 0.0000 2688.2248 2752.6162 49881.6000 2688.2248 2752.6162 ENERGY: 1699 326.3383 539.8388 519.1594 5.5052 -9939.1557 284.4163 11.1589 0.0000 0.0000 -8252.7388 0.0000 -8252.7388 -8252.7388 0.0000 2555.6647 2680.1936 49881.6000 2555.6647 2680.1936 BRACKET: 0.00177016 6.34369 -4326.32 501.222 10296 TIMING: 1700 CPU: 545.625, 0.241836/step Wall: 545.625, 0.241836/step, 0.020153 hours remaining, 26439 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 319.6971 536.9016 518.9064 5.0163 -9932.2698 281.6331 11.0180 0.0000 0.0000 -8259.0974 0.0000 -8259.0974 -8259.0974 0.0000 2723.5968 2786.4153 49881.6000 2723.5968 2786.4153 BRACKET: 0.000590052 1.14849 -4326.32 0.206232 501.222 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.847118 WRITING COORDINATES TO DCD FILE AT STEP 1700 ENERGY: 1701 318.1678 536.9793 518.8541 5.1135 -9935.3915 282.2075 11.0716 0.0000 0.0000 -8262.9977 0.0000 -8262.9977 -8262.9977 0.0000 2716.9096 2792.7879 49881.6000 2716.9096 2792.7879 ENERGY: 1702 318.2392 537.6568 518.8782 5.2359 -9938.5838 283.0294 11.1257 0.0000 0.0000 -8264.4185 0.0000 -8264.4185 -8264.4185 0.0000 2729.5558 2831.7585 49881.6000 2729.5558 2831.7585 ENERGY: 1703 323.2281 540.8126 519.1537 5.5546 -9945.1590 285.4454 11.2354 0.0000 0.0000 -8259.7292 0.0000 -8259.7292 -8259.7292 0.0000 2724.5035 2919.2275 49881.6000 2724.5035 2919.2275 BRACKET: 0.00181866 4.68929 -4387.74 -284.349 8044.29 ENERGY: 1704 318.4462 537.8642 518.8921 5.2634 -9939.2282 283.2241 11.1366 0.0000 0.0000 -8264.4015 0.0000 -8264.4015 -8264.4015 0.0000 2730.8917 2839.9525 49881.6000 2730.8917 2839.9525 BRACKET: 0.000727462 1.42081 -4387.74 -284.349 540.172 ENERGY: 1705 318.3013 537.7236 518.8825 5.2450 -9938.8003 283.0935 11.1294 0.0000 0.0000 -8264.4250 0.0000 -8264.4250 -8264.4250 0.0000 2730.0373 2834.4769 49881.6000 2730.0373 2834.4769 BRACKET: 0.000121244 0.0234682 -284.349 -8.42762 540.172 ENERGY: 1706 318.3145 537.7372 518.8834 5.2469 -9938.8428 283.1063 11.1301 0.0000 0.0000 -8264.4244 0.0000 -8264.4244 -8264.4244 0.0000 2730.1332 2835.0242 49881.6000 2730.1332 2835.0242 BRACKET: 4.86609e-05 0.00646184 -284.349 -8.42762 46.3996 ENERGY: 1707 318.3026 537.7249 518.8826 5.2452 -9938.8044 283.0948 11.1294 0.0000 0.0000 -8264.4248 0.0000 -8264.4248 -8264.4248 0.0000 2730.0482 2834.5328 49881.6000 2730.0482 2834.5328 BRACKET: 4.14027e-05 0.00646184 -284.349 -8.42762 -2.94599 ENERGY: 1708 318.3015 537.7237 518.8825 5.2451 -9938.8007 283.0936 11.1294 0.0000 0.0000 -8264.4250 0.0000 -8264.4250 -8264.4250 0.0000 2730.0382 2834.4824 49881.6000 2730.0382 2834.4824 BRACKET: 4.06768e-05 0.00646184 -284.349 -8.42762 -7.87936 ENERGY: 1709 318.3014 537.7236 518.8825 5.2450 -9938.8004 283.0935 11.1294 0.0000 0.0000 -8264.4250 0.0000 -8264.4250 -8264.4250 0.0000 2730.0375 2834.4780 49881.6000 2730.0375 2834.4780 BRACKET: 8.06475e-08 1.39141e-05 -8.42762 -8.32464 -7.87936 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 318.3014 537.7236 518.8825 5.2450 -9938.8004 283.0935 11.1294 0.0000 0.0000 -8264.4250 0.0000 -8264.4250 -8264.4250 0.0000 2730.0376 2834.4784 49881.6000 2730.0376 2834.4784 BRACKET: 6.55132e-08 1.77835e-05 -8.32464 -8.28009 -7.87936 ENERGY: 1711 318.3014 537.7236 518.8825 5.2450 -9938.8004 283.0935 11.1294 0.0000 0.0000 -8264.4250 0.0000 -8264.4250 -8264.4250 0.0000 2730.0376 2834.4788 49881.6000 2730.0376 2834.4788 BRACKET: 5.89619e-08 2.39024e-05 -8.28009 -8.24024 -7.87936 ENERGY: 1712 318.3014 537.7236 518.8825 5.2450 -9938.8005 283.0935 11.1294 0.0000 0.0000 -8264.4250 0.0000 -8264.4250 -8264.4250 0.0000 2730.0377 2834.4792 49881.6000 2730.0377 2834.4792 BRACKET: 1.12028e-08 9.04567e-06 -8.28009 -8.24024 -8.20409 ENERGY: 1713 318.3014 537.7236 518.8825 5.2450 -9938.8004 283.0935 11.1294 0.0000 0.0000 -8264.4250 0.0000 -8264.4250 -8264.4250 0.0000 2730.0376 2834.4788 49881.6000 2730.0376 2834.4788 BRACKET: 6.42684e-09 7.77938e-06 -8.28009 -8.24024 -8.23649 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.856569 ENERGY: 1714 317.9884 538.0230 518.8847 5.2938 -9943.1542 283.5042 11.1877 0.0000 0.0000 -8268.2724 0.0000 -8268.2724 -8268.2724 0.0000 2727.1270 2821.7151 49881.6000 2727.1270 2821.7151 ENERGY: 1715 319.2876 538.9156 518.9646 5.3753 -9947.5806 284.1766 11.2466 0.0000 0.0000 -8269.6144 0.0000 -8269.6144 -8269.6144 0.0000 2713.8581 2812.0378 49881.6000 2713.8581 2812.0378 ENERGY: 1716 326.7685 542.4896 519.3568 5.6353 -9956.6353 286.3382 11.3663 0.0000 0.0000 -8264.6806 0.0000 -8264.6806 -8264.6806 0.0000 2661.3208 2807.0881 49881.6000 2661.3208 2807.0881 BRACKET: 0.00178739 4.93384 -4365.51 -139.465 8456.23 ENERGY: 1717 319.7416 539.1654 518.9898 5.3955 -9948.4742 284.3431 11.2585 0.0000 0.0000 -8269.5803 0.0000 -8269.5803 -8269.5803 0.0000 2714.8013 2815.3138 49881.6000 2714.8013 2815.3138 BRACKET: 0.000714955 1.34199 -4365.51 -139.465 710.346 ENERGY: 1718 319.3575 538.9549 518.9685 5.3785 -9947.7272 284.2031 11.2485 0.0000 0.0000 -8269.6161 0.0000 -8269.6161 -8269.6161 0.0000 2718.0698 2816.5948 49881.6000 2718.0698 2816.5948 BRACKET: 0.000119159 0.03581 -139.465 -0.299552 710.346 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.889845 ENERGY: 1719 318.0796 538.1855 518.8724 5.3116 -9949.9090 284.7493 11.3018 0.0000 0.0000 -8273.4089 0.0000 -8273.4089 -8273.4089 0.0000 2785.5026 2824.2166 49881.6000 2785.5026 2824.2166 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 318.5761 538.0355 518.8569 5.2794 -9952.1617 285.5748 11.3556 0.0000 0.0000 -8274.4834 0.0000 -8274.4834 -8274.4834 0.0000 2841.9407 2834.8235 49881.6000 2841.9407 2834.8235 ENERGY: 1721 324.9026 539.5979 519.0674 5.3202 -9956.8971 288.0947 11.4646 0.0000 0.0000 -8268.4496 0.0000 -8268.4496 -8268.4496 0.0000 2922.0580 2865.2713 49881.6000 2922.0580 2865.2713 BRACKET: 0.00173563 6.03381 -4211.28 485.269 9977.18 ENERGY: 1722 318.4423 538.0223 518.8547 5.2811 -9951.9257 285.4762 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6019 2833.5826 49881.6000 2836.6019 2833.5826 BRACKET: 0.000578542 1.09026 -4211.28 -2.1237 485.269 ENERGY: 1723 318.4548 538.0233 518.8549 5.2810 -9951.9491 285.4859 11.3505 0.0000 0.0000 -8274.4986 0.0000 -8274.4986 -8274.4986 0.0000 2837.1435 2833.7077 49881.6000 2837.1435 2833.7077 BRACKET: 0.000524614 1.09026 -4211.28 -2.1237 46.6021 ENERGY: 1724 318.4436 538.0224 518.8547 5.2811 -9951.9281 285.4771 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6559 2833.5949 49881.6000 2836.6559 2833.5949 BRACKET: 0.000519221 1.09026 -4211.28 -2.1237 2.74922 ENERGY: 1725 318.4425 538.0223 518.8547 5.2811 -9951.9260 285.4763 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6093 2833.5844 49881.6000 2836.6093 2833.5844 BRACKET: 0.000518702 1.09026 -4211.28 -2.1237 -1.47184 ENERGY: 1726 318.4423 538.0223 518.8547 5.2811 -9951.9258 285.4762 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6027 2833.5828 49881.6000 2836.6027 2833.5828 BRACKET: 8.01172e-08 8.64509e-06 -2.1237 -2.05829 -1.47184 ENERGY: 1727 318.4424 538.0223 518.8547 5.2811 -9951.9258 285.4762 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6033 2833.5829 49881.6000 2836.6033 2833.5829 BRACKET: 1.52223e-08 1.26615e-06 -2.1237 -2.05829 -1.99997 ENERGY: 1728 318.4423 538.0223 518.8547 5.2811 -9951.9258 285.4762 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6027 2833.5828 49881.6000 2836.6027 2833.5828 BRACKET: 7.21054e-09 4.6218e-06 -2.05829 -2.0524 -1.99997 ENERGY: 1729 318.4423 538.0223 518.8547 5.2811 -9951.9258 285.4762 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6028 2833.5828 49881.6000 2836.6028 2833.5828 BRACKET: 1.37e-09 5.55687e-06 -2.05829 -2.0524 -2.04742 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 318.4423 538.0223 518.8547 5.2811 -9951.9258 285.4762 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6027 2833.5828 49881.6000 2836.6027 2833.5828 BRACKET: 6.48949e-10 6.58679e-06 -2.0524 -2.05211 -2.04742 ENERGY: 1731 318.4423 538.0223 518.8547 5.2811 -9951.9258 285.4762 11.3500 0.0000 0.0000 -8274.4991 0.0000 -8274.4991 -8274.4991 0.0000 2836.6027 2833.5828 49881.6000 2836.6027 2833.5828 BRACKET: 5.84054e-10 8.79303e-06 -2.05211 -2.05169 -2.04742 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.842785 ENERGY: 1732 316.8058 537.7721 518.7511 5.2401 -9953.7038 285.4337 11.3976 0.0000 0.0000 -8278.3035 0.0000 -8278.3035 -8278.3035 0.0000 2844.1481 2825.9056 49881.6000 2844.1481 2825.9056 ENERGY: 1733 316.6289 538.0947 518.7244 5.2304 -9955.5479 285.6363 11.4456 0.0000 0.0000 -8279.7877 0.0000 -8279.7877 -8279.7877 0.0000 2841.8240 2821.5279 49881.6000 2841.8240 2821.5279 ENERGY: 1734 320.6834 540.4657 518.9017 5.3058 -9959.4196 286.7980 11.5428 0.0000 0.0000 -8275.7221 0.0000 -8275.7221 -8275.7221 0.0000 2807.2243 2822.3880 49881.6000 2807.2243 2822.3880 BRACKET: 0.00176647 4.06552 -4493.01 -541.506 7468.33 ENERGY: 1735 316.7691 538.2281 518.7283 5.2322 -9955.9252 285.7067 11.4552 0.0000 0.0000 -8279.8057 0.0000 -8279.8057 -8279.8057 0.0000 2840.1461 2821.0207 49881.6000 2840.1461 2821.0207 BRACKET: 0.00117765 4.08352 -541.506 252.027 7468.33 ENERGY: 1736 316.7192 538.1841 518.7268 5.2315 -9955.8077 285.6837 11.4522 0.0000 0.0000 -8279.8103 0.0000 -8279.8103 -8279.8103 0.0000 2840.7094 2821.1633 49881.6000 2840.7094 2821.1633 BRACKET: 0.000117765 0.0226057 -541.506 4.90745 252.027 ENERGY: 1737 316.7089 538.1747 518.7265 5.2314 -9955.7815 285.6787 11.4515 0.0000 0.0000 -8279.8098 0.0000 -8279.8098 -8279.8098 0.0000 2840.8319 2821.1996 49881.6000 2840.8319 2821.1996 BRACKET: 4.47619e-05 0.0046021 -49.7543 4.90745 252.027 ENERGY: 1738 316.7181 538.1832 518.7268 5.2315 -9955.8050 285.6832 11.4521 0.0000 0.0000 -8279.8101 0.0000 -8279.8101 -8279.8101 0.0000 2840.7230 2821.1682 49881.6000 2840.7230 2821.1682 BRACKET: 3.74616e-05 0.0046021 -0.559261 4.90745 252.027 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.910324 ENERGY: 1739 316.8562 537.5270 518.5319 5.1494 -9958.7944 285.6127 11.5039 0.0000 0.0000 -8283.6133 0.0000 -8283.6133 -8283.6133 0.0000 2858.9659 2853.8303 49881.6000 2858.9659 2853.8303 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 318.7439 537.4483 518.4173 5.0873 -9961.8457 285.7764 11.5562 0.0000 0.0000 -8284.8163 0.0000 -8284.8163 -8284.8163 0.0000 2866.6823 2889.8604 49881.6000 2866.6823 2889.8604 ENERGY: 1741 327.8182 539.0250 518.4291 5.0234 -9968.1324 286.8233 11.6621 0.0000 0.0000 -8279.3514 0.0000 -8279.3514 -8279.3514 0.0000 2849.4854 2971.0220 49881.6000 2849.4854 2971.0220 BRACKET: 0.0016817 5.4649 -4474.01 177.809 9613.69 ENERGY: 1742 318.4762 537.4302 518.4252 5.0926 -9961.5373 285.7494 11.5509 0.0000 0.0000 -8284.8129 0.0000 -8284.8129 -8284.8129 0.0000 2864.8974 2884.6185 49881.6000 2864.8974 2884.6185 BRACKET: 0.00117719 5.4649 -288.81 177.809 9613.69 ENERGY: 1743 318.6422 537.4408 518.4202 5.0893 -9961.7315 285.7660 11.5542 0.0000 0.0000 -8284.8187 0.0000 -8284.8187 -8284.8187 0.0000 2865.0917 2886.9671 49881.6000 2865.0917 2886.9671 BRACKET: 5.60567e-05 0.005865 -288.81 4.12785 177.809 ENERGY: 1744 318.6253 537.4397 518.4207 5.0896 -9961.7122 285.7643 11.5539 0.0000 0.0000 -8284.8187 0.0000 -8284.8187 -8284.8187 0.0000 2865.0730 2886.7306 49881.6000 2865.0730 2886.7306 BRACKET: 2.43797e-05 0.00243978 -25.1737 4.12785 177.809 ENERGY: 1745 318.6385 537.4406 518.4203 5.0893 -9961.7273 285.7657 11.5542 0.0000 0.0000 -8284.8187 0.0000 -8284.8187 -8284.8187 0.0000 2865.0876 2886.9153 49881.6000 2865.0876 2886.9153 BRACKET: 3.51967e-06 1.95215e-05 -25.1737 -2.28875 4.12785 ENERGY: 1746 318.6397 537.4407 518.4202 5.0893 -9961.7287 285.7658 11.5542 0.0000 0.0000 -8284.8187 0.0000 -8284.8187 -8284.8187 0.0000 2865.0890 2886.9326 49881.6000 2865.0890 2886.9326 BRACKET: 7.70738e-07 5.63654e-06 -2.28875 -0.145481 4.12785 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.981896 ENERGY: 1747 318.9552 536.7638 518.1676 5.0526 -9964.7388 285.4931 11.6121 0.0000 0.0000 -8288.6945 0.0000 -8288.6945 -8288.6945 0.0000 2844.6348 2872.4058 49881.6000 2844.6348 2872.4058 ENERGY: 1748 321.1608 536.6718 518.0072 5.0554 -9967.7999 285.4414 11.6705 0.0000 0.0000 -8289.7928 0.0000 -8289.7928 -8289.7928 0.0000 2812.5535 2861.1745 49881.6000 2812.5535 2861.1745 ENERGY: 1749 331.2931 538.2545 517.9629 5.1789 -9974.0576 286.0235 11.7888 0.0000 0.0000 -8283.5557 0.0000 -8283.5557 -8283.5557 0.0000 2704.2213 2839.3725 49881.6000 2704.2213 2839.3725 BRACKET: 0.00160771 6.23712 -4643.91 559.262 11129.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 320.8337 536.6536 518.0200 5.0532 -9967.4694 285.4362 11.6642 0.0000 0.0000 -8289.8084 0.0000 -8289.8084 -8289.8084 0.0000 2806.7670 2852.4392 49881.6000 2806.7670 2852.4392 BRACKET: 0.000535904 1.11396 -4643.91 -0.439256 559.262 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.909615 ENERGY: 1751 319.3768 536.4939 517.7667 5.0915 -9969.0011 284.8577 11.7270 0.0000 0.0000 -8293.6874 0.0000 -8293.6874 -8293.6874 0.0000 2754.8133 2808.2326 49881.6000 2754.8133 2808.2326 ENERGY: 1752 319.3960 536.9058 517.5914 5.1565 -9970.5585 284.4673 11.7904 0.0000 0.0000 -8295.2511 0.0000 -8295.2511 -8295.2511 0.0000 2691.8645 2766.8600 49881.6000 2691.8645 2766.8600 ENERGY: 1753 323.8822 539.4540 517.4740 5.3671 -9973.7726 284.2742 11.9184 0.0000 0.0000 -8291.4028 0.0000 -8291.4028 -8291.4028 0.0000 2533.9406 2693.5970 49881.6000 2533.9406 2693.5970 BRACKET: 0.00165736 3.84834 -4924.94 -738.8 7742.11 ENERGY: 1754 319.5771 537.0569 517.5656 5.1727 -9970.8738 284.4123 11.8031 0.0000 0.0000 -8295.2861 0.0000 -8295.2861 -8295.2861 0.0000 2678.0084 2758.9787 49881.6000 2678.0084 2758.9787 BRACKET: 0.00110491 3.88327 -738.8 101.664 7742.11 ENERGY: 1755 319.5519 537.0373 517.5686 5.1707 -9970.8356 284.4186 11.8015 0.0000 0.0000 -8295.2870 0.0000 -8295.2870 -8295.2870 0.0000 2679.7146 2759.9285 49881.6000 2679.7146 2759.9285 BRACKET: 0.000110491 0.0358777 -738.8 -0.670971 101.664 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.935898 ENERGY: 1756 317.7945 536.8311 517.3057 5.1187 -9971.7290 283.6724 11.8649 0.0000 0.0000 -8299.1417 0.0000 -8299.1417 -8299.1417 0.0000 2673.4251 2762.3059 49881.6000 2673.4251 2762.3059 ENERGY: 1757 317.6317 537.1530 517.1239 5.0839 -9972.6534 283.1340 11.9287 0.0000 0.0000 -8300.5982 0.0000 -8300.5982 -8300.5982 0.0000 2655.9729 2767.6485 49881.6000 2655.9729 2767.6485 ENERGY: 1758 322.1376 539.3832 517.0034 5.0663 -9974.6018 282.7190 12.0578 0.0000 0.0000 -8296.2346 0.0000 -8296.2346 -8296.2346 0.0000 2588.6635 2788.3764 49881.6000 2588.6635 2788.3764 BRACKET: 0.00161756 4.36358 -4929.37 -470.846 8605.26 ENERGY: 1759 317.7912 537.2808 517.0973 5.0791 -9972.8409 283.0520 11.9416 0.0000 0.0000 -8300.5990 0.0000 -8300.5990 -8300.5990 0.0000 2651.1735 2769.1043 49881.6000 2651.1735 2769.1043 BRACKET: 0.00107837 4.3644 -470.846 425.948 8605.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 317.7048 537.2154 517.1099 5.0814 -9972.7493 283.0912 11.9353 0.0000 0.0000 -8300.6113 0.0000 -8300.6113 -8300.6113 0.0000 2653.5816 2768.3688 49881.6000 2653.5816 2768.3688 BRACKET: 0.000107837 0.0131327 -470.846 -14.8268 425.948 ENERGY: 1761 317.7128 537.2217 517.1086 5.0811 -9972.7584 283.0872 11.9359 0.0000 0.0000 -8300.6112 0.0000 -8300.6112 -8300.6112 0.0000 2653.3453 2768.4408 49881.6000 2653.3453 2768.4408 BRACKET: 6.01595e-05 0.0131327 -470.846 -14.8268 29.2263 ENERGY: 1762 317.7062 537.2165 517.1097 5.0813 -9972.7509 283.0905 11.9354 0.0000 0.0000 -8300.6113 0.0000 -8300.6113 -8300.6113 0.0000 2653.5401 2768.3813 49881.6000 2653.5401 2768.3813 BRACKET: 5.29754e-06 0.000149187 -14.8268 -7.10752 29.2263 ENERGY: 1763 317.7069 537.2170 517.1096 5.0813 -9972.7517 283.0901 11.9354 0.0000 0.0000 -8300.6114 0.0000 -8300.6114 -8300.6114 0.0000 2653.5204 2768.3869 49881.6000 2653.5204 2768.3869 BRACKET: 4.36938e-06 0.000184652 -7.10752 -3.47514 29.2263 ENERGY: 1764 317.7074 537.2175 517.1095 5.0813 -9972.7524 283.0898 11.9355 0.0000 0.0000 -8300.6114 0.0000 -8300.6114 -8300.6114 0.0000 2653.5028 2768.3922 49881.6000 2653.5028 2768.3922 BRACKET: 8.30182e-07 3.54651e-05 -7.10752 -3.47514 -0.204569 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.949283 ENERGY: 1765 317.8300 536.6704 516.9753 5.0407 -9975.2119 282.2252 11.9984 0.0000 0.0000 -8304.4718 0.0000 -8304.4718 -8304.4718 0.0000 2639.9861 2753.8514 49881.6000 2639.9861 2753.8514 ENERGY: 1766 319.4030 536.7117 516.9303 5.0340 -9977.7076 281.5979 12.0619 0.0000 0.0000 -8305.9687 0.0000 -8305.9687 -8305.9687 0.0000 2615.7014 2742.8257 49881.6000 2615.7014 2742.8257 ENERGY: 1767 326.9468 538.5636 517.1084 5.1200 -9982.7896 281.1050 12.1903 0.0000 0.0000 -8301.7554 0.0000 -8301.7554 -8301.7554 0.0000 2529.7434 2726.3042 49881.6000 2529.7434 2726.3042 BRACKET: 0.00159331 4.2133 -5049.32 -573.831 8551.42 ENERGY: 1768 319.8924 536.7906 516.9320 5.0367 -9978.2105 281.5020 12.0747 0.0000 0.0000 -8305.9821 0.0000 -8305.9821 -8305.9821 0.0000 2605.2634 2736.7551 49881.6000 2605.2634 2736.7551 BRACKET: 0.00106221 4.22672 -573.831 326.84 8551.42 ENERGY: 1769 319.7092 536.7594 516.9310 5.0355 -9978.0284 281.5354 12.0701 0.0000 0.0000 -8305.9878 0.0000 -8305.9878 -8305.9878 0.0000 2607.5537 2737.4046 49881.6000 2607.5537 2737.4046 BRACKET: 0.000106221 0.0190632 -573.831 1.84192 326.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 319.6775 536.7542 516.9309 5.0354 -9977.9967 281.5415 12.0692 0.0000 0.0000 -8305.9880 0.0000 -8305.9880 -8305.9880 0.0000 2607.9484 2737.5161 49881.6000 2607.9484 2737.5161 BRACKET: 6.79215e-05 0.0192923 -573.831 -55.7475 1.84192 ENERGY: 1771 319.6874 536.7558 516.9309 5.0354 -9978.0066 281.5396 12.0695 0.0000 0.0000 -8305.9880 0.0000 -8305.9880 -8305.9880 0.0000 2607.8257 2737.4812 49881.6000 2607.8257 2737.4812 BRACKET: 6.32452e-05 0.0192923 -573.831 -55.7475 -37.8188 ENERGY: 1772 319.6812 536.7548 516.9309 5.0354 -9978.0002 281.5408 12.0693 0.0000 0.0000 -8305.9878 0.0000 -8305.9878 -8305.9878 0.0000 2607.9041 2737.5049 49881.6000 2607.9041 2737.5049 BRACKET: 6.19246e-05 0.0192923 -573.831 -55.7475 -49.0078 ENERGY: 1773 319.6779 536.7543 516.9309 5.0354 -9977.9970 281.5414 12.0692 0.0000 0.0000 -8305.9879 0.0000 -8305.9879 -8305.9879 0.0000 2607.9449 2737.5159 49881.6000 2607.9449 2737.5159 BRACKET: 6.12089e-05 0.0192923 -573.831 -55.7475 -55.0747 ENERGY: 1774 319.6776 536.7542 516.9309 5.0354 -9977.9967 281.5415 12.0692 0.0000 0.0000 -8305.9880 0.0000 -8305.9880 -8305.9880 0.0000 2607.9479 2737.5160 49881.6000 2607.9479 2737.5160 BRACKET: 6.11373e-05 0.0192923 -573.831 -55.7475 -55.6801 ENERGY: 1775 319.6775 536.7542 516.9309 5.0354 -9977.9967 281.5415 12.0692 0.0000 0.0000 -8305.9880 0.0000 -8305.9880 -8305.9880 0.0000 2607.9484 2737.5161 49881.6000 2607.9484 2737.5161 BRACKET: 6.11301e-05 0.0192923 -573.831 -55.7475 -55.7411 ENERGY: 1776 319.6775 536.7542 516.9309 5.0354 -9977.9967 281.5415 12.0692 0.0000 0.0000 -8305.9880 0.0000 -8305.9880 -8305.9880 0.0000 2607.9484 2737.5161 49881.6000 2607.9484 2737.5161 BRACKET: 6.11294e-05 0.0192923 -573.831 -55.7475 -55.7469 ENERGY: 1777 319.6775 536.7542 516.9309 5.0354 -9977.9967 281.5415 12.0692 0.0000 0.0000 -8305.9880 0.0000 -8305.9880 -8305.9880 0.0000 2607.9484 2737.5161 49881.6000 2607.9484 2737.5161 BRACKET: 6.11293e-05 0.0192923 -573.831 -55.7475 -55.7474 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.822523 ENERGY: 1778 318.7277 536.4172 516.8208 5.0006 -9979.0660 280.4836 12.1229 0.0000 0.0000 -8309.4931 0.0000 -8309.4931 -8309.4931 0.0000 2606.2408 2699.3361 49881.6000 2606.2408 2699.3361 ENERGY: 1779 319.1597 536.7225 516.7823 4.9866 -9980.1666 279.6632 12.1770 0.0000 0.0000 -8310.6753 0.0000 -8310.6753 -8310.6753 0.0000 2594.9971 2663.9489 49881.6000 2594.9971 2663.9489 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 324.1646 539.2623 516.9199 5.0205 -9982.4903 278.7781 12.2865 0.0000 0.0000 -8306.0585 0.0000 -8306.0585 -8306.0585 0.0000 2543.9882 2601.6800 49881.6000 2543.9882 2601.6800 BRACKET: 0.00170041 4.61689 -4137.84 -43.4886 8221.38 ENERGY: 1781 319.4116 536.8606 516.7831 4.9863 -9980.3923 279.5285 12.1879 0.0000 0.0000 -8310.6342 0.0000 -8310.6342 -8310.6342 0.0000 2591.6262 2657.2298 49881.6000 2591.6262 2657.2298 BRACKET: 0.000680166 1.18223 -4137.84 -43.4886 777.47 ENERGY: 1782 319.1824 536.7351 516.7822 4.9865 -9980.1894 279.6493 12.1781 0.0000 0.0000 -8310.6757 0.0000 -8310.6757 -8310.6757 0.0000 2594.6733 2663.2679 49881.6000 2594.6733 2663.2679 BRACKET: 0.000113361 0.0414669 -43.4886 38.5695 777.47 ENERGY: 1783 319.1762 536.7317 516.7822 4.9865 -9980.1832 279.6531 12.1778 0.0000 0.0000 -8310.6756 0.0000 -8310.6756 -8310.6756 0.0000 2594.7624 2663.4540 49881.6000 2594.7624 2663.4540 BRACKET: 0.000105115 0.0414669 16.2044 38.5695 777.47 ENERGY: 1784 319.1803 536.7340 516.7822 4.9865 -9980.1873 279.6505 12.1780 0.0000 0.0000 -8310.6757 0.0000 -8310.6757 -8310.6757 0.0000 2594.7029 2663.3298 49881.6000 2594.7029 2663.3298 BRACKET: 3.09012e-06 6.1261e-05 16.2044 31.1146 38.5695 ENERGY: 1785 319.1793 536.7334 516.7822 4.9865 -9980.1863 279.6512 12.1780 0.0000 0.0000 -8310.6757 0.0000 -8310.6757 -8310.6757 0.0000 2594.7178 2663.3612 49881.6000 2594.7178 2663.3612 BRACKET: 2.06019e-06 8.30074e-05 16.2044 27.302 31.1146 ENERGY: 1786 319.1787 536.7331 516.7822 4.9865 -9980.1858 279.6515 12.1780 0.0000 0.0000 -8310.6757 0.0000 -8310.6757 -8310.6757 0.0000 2594.7251 2663.3766 49881.6000 2594.7251 2663.3766 BRACKET: 1.53347e-06 9.63635e-05 16.2044 25.4412 27.302 ENERGY: 1787 319.1784 536.7329 516.7822 4.9865 -9980.1855 279.6517 12.1779 0.0000 0.0000 -8310.6757 0.0000 -8310.6757 -8310.6757 0.0000 2594.7297 2663.3862 49881.6000 2594.7297 2663.3862 BRACKET: 4.17923e-07 1.61196e-05 24.2768 25.4412 27.302 ENERGY: 1788 319.1787 536.7331 516.7822 4.9865 -9980.1858 279.6515 12.1780 0.0000 0.0000 -8310.6757 0.0000 -8310.6757 -8310.6757 0.0000 2594.7256 2663.3775 49881.6000 2594.7256 2663.3775 BRACKET: 2.7335e-07 1.33562e-05 25.3234 25.4412 27.302 ENERGY: 1789 319.1787 536.7331 516.7822 4.9865 -9980.1858 279.6515 12.1780 0.0000 0.0000 -8310.6757 0.0000 -8310.6757 -8310.6757 0.0000 2594.7251 2663.3766 49881.6000 2594.7251 2663.3766 BRACKET: 2.58693e-07 1.33562e-05 25.4296 25.4412 27.302 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 319.1787 536.7331 516.7822 4.9865 -9980.1858 279.6515 12.1780 0.0000 0.0000 -8310.6757 0.0000 -8310.6757 -8310.6757 0.0000 2594.7251 2663.3766 49881.6000 2594.7251 2663.3766 BRACKET: 1.6285e-09 1.2843e-05 25.4296 25.44 25.4412 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.814743 ENERGY: 1791 317.7409 536.6379 516.7036 4.9270 -9980.4310 278.0632 12.2244 0.0000 0.0000 -8314.1339 0.0000 -8314.1339 -8314.1339 0.0000 2622.2971 2649.4326 49881.6000 2622.2971 2649.4326 ENERGY: 1792 317.5452 537.2099 516.6928 4.8835 -9980.7213 276.7366 12.2712 0.0000 0.0000 -8315.3821 0.0000 -8315.3821 -8315.3821 0.0000 2640.7019 2638.4792 49881.6000 2640.7019 2638.4792 ENERGY: 1793 320.8938 540.3476 516.8746 4.8448 -9981.4131 274.9078 12.3657 0.0000 0.0000 -8311.1789 0.0000 -8311.1789 -8311.1789 0.0000 2652.0962 2627.6594 49881.6000 2652.0962 2627.6594 BRACKET: 0.00168051 4.20321 -4197.04 -238.095 7764.24 ENERGY: 1794 317.6551 537.4042 516.6988 4.8767 -9980.7822 276.5035 12.2805 0.0000 0.0000 -8315.3633 0.0000 -8315.3633 -8315.3633 0.0000 2644.3874 2637.7522 49881.6000 2644.3874 2637.7522 BRACKET: 0.000672203 1.24817 -4197.04 -238.095 555.978 ENERGY: 1795 317.5723 537.2641 516.6943 4.8815 -9980.7394 276.6671 12.2739 0.0000 0.0000 -8315.3863 0.0000 -8315.3863 -8315.3863 0.0000 2642.5625 2638.9950 49881.6000 2642.5625 2638.9950 BRACKET: 0.000112034 0.0229383 -238.095 -5.2785 555.978 ENERGY: 1796 317.5794 537.2775 516.6947 4.8810 -9980.7435 276.6505 12.2746 0.0000 0.0000 -8315.3859 0.0000 -8315.3859 -8315.3859 0.0000 2642.7545 2638.8694 49881.6000 2642.7545 2638.8694 BRACKET: 4.07821e-05 0.00414745 -238.095 -5.2785 50.8152 ENERGY: 1797 317.5730 537.2655 516.6943 4.8814 -9980.7398 276.6654 12.2740 0.0000 0.0000 -8315.3863 0.0000 -8315.3863 -8315.3863 0.0000 2642.5815 2638.9822 49881.6000 2642.5815 2638.9822 BRACKET: 7.91686e-06 0.000416743 -5.2785 0.331086 50.8152 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.840486 ENERGY: 1798 317.3922 536.6537 516.5862 4.8528 -9981.8290 275.2450 12.3238 0.0000 0.0000 -8318.7754 0.0000 -8318.7754 -8318.7754 0.0000 2665.2393 2649.0204 49881.6000 2665.2393 2649.0204 ENERGY: 1799 318.6329 536.7091 516.5497 4.8555 -9982.9728 274.1088 12.3739 0.0000 0.0000 -8319.7429 0.0000 -8319.7429 -8319.7429 0.0000 2678.7037 2662.2087 49881.6000 2678.7037 2662.2087 TIMING: 1800 CPU: 568.805, 0.231797/step Wall: 568.805, 0.231797/step, 0.0128776 hours remaining, 26444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 325.4080 538.8286 516.6922 4.9561 -9985.4105 272.7338 12.4753 0.0000 0.0000 -8314.3164 0.0000 -8314.3164 -8314.3164 0.0000 2677.9716 2698.0057 49881.6000 2677.9716 2698.0057 BRACKET: 0.00164224 5.42647 -3985.04 460.005 9487.08 WRITING COORDINATES TO DCD FILE AT STEP 1800 ENERGY: 1801 318.4388 536.6724 516.5501 4.8538 -9982.8531 274.2126 12.3687 0.0000 0.0000 -8319.7566 0.0000 -8319.7566 -8319.7566 0.0000 2677.7312 2660.6929 49881.6000 2677.7312 2660.6929 BRACKET: 0.000547412 0.981167 -3985.04 -0.590281 460.005 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.81585 ENERGY: 1802 317.8706 536.6058 516.3623 4.8773 -9984.3813 273.0863 12.4190 0.0000 0.0000 -8323.1600 0.0000 -8323.1600 -8323.1600 0.0000 2669.2520 2654.6331 49881.6000 2669.2520 2654.6331 ENERGY: 1803 318.6395 537.0517 516.2473 4.9398 -9985.9569 272.2265 12.4696 0.0000 0.0000 -8324.3824 0.0000 -8324.3824 -8324.3824 0.0000 2651.7381 2651.4749 49881.6000 2651.7381 2651.4749 ENERGY: 1804 324.2128 539.4862 516.2352 5.1815 -9989.2441 271.3462 12.5718 0.0000 0.0000 -8320.2103 0.0000 -8320.2103 -8320.2103 0.0000 2584.2545 2648.5790 49881.6000 2584.2545 2648.5790 BRACKET: 0.00165263 4.17211 -4203.76 -229.76 7831.82 ENERGY: 1805 318.9541 537.2025 516.2330 4.9570 -9986.2764 272.0874 12.4797 0.0000 0.0000 -8324.3627 0.0000 -8324.3627 -8324.3627 0.0000 2645.0886 2649.1315 49881.6000 2645.0886 2649.1315 BRACKET: 0.000661053 1.22237 -4203.76 -229.76 568.609 ENERGY: 1806 318.7225 537.0920 516.2430 4.9445 -9986.0461 272.1864 12.4724 0.0000 0.0000 -8324.3854 0.0000 -8324.3854 -8324.3854 0.0000 2648.3710 2649.2689 49881.6000 2648.3710 2649.2689 BRACKET: 0.000110175 0.0227563 -229.76 -5.66832 568.609 ENERGY: 1807 318.7444 537.1026 516.2419 4.9457 -9986.0692 272.1762 12.4732 0.0000 0.0000 -8324.3853 0.0000 -8324.3853 -8324.3853 0.0000 2648.0509 2649.2524 49881.6000 2648.0509 2649.2524 BRACKET: 3.88669e-05 0.00300495 -229.76 -5.66832 51.7362 ENERGY: 1808 318.7252 537.0933 516.2428 4.9447 -9986.0491 272.1851 12.4725 0.0000 0.0000 -8324.3855 0.0000 -8324.3855 -8324.3855 0.0000 2648.3302 2649.2665 49881.6000 2648.3302 2649.2665 BRACKET: 7.92318e-06 0.000178336 -5.66832 1.60196 51.7362 ENERGY: 1809 318.7249 537.0932 516.2428 4.9447 -9986.0488 272.1852 12.4725 0.0000 0.0000 -8324.3855 0.0000 -8324.3855 -8324.3855 0.0000 2648.3342 2649.2667 49881.6000 2648.3342 2649.2667 BRACKET: 1.00366e-06 4.65178e-05 -5.66832 0.875026 1.60196 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 318.7247 537.0931 516.2428 4.9446 -9986.0485 272.1853 12.4725 0.0000 0.0000 -8324.3855 0.0000 -8324.3855 -8324.3855 0.0000 2648.3378 2649.2668 49881.6000 2648.3378 2649.2668 BRACKET: 9.03297e-07 5.00748e-05 -5.66832 0.220507 0.875026 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.80589 ENERGY: 1811 317.7015 536.9018 515.9601 4.9635 -9986.9201 271.1586 12.5220 0.0000 0.0000 -8327.7126 0.0000 -8327.7126 -8327.7126 0.0000 2624.0984 2643.1778 49881.6000 2624.0984 2643.1778 ENERGY: 1812 318.0784 537.2030 515.7431 4.9974 -9987.8328 270.3997 12.5719 0.0000 0.0000 -8328.8393 0.0000 -8328.8393 -8328.8393 0.0000 2593.7585 2642.7001 49881.6000 2593.7585 2642.7001 ENERGY: 1813 323.0517 539.2846 515.5064 5.1110 -9989.7894 269.7263 12.6729 0.0000 0.0000 -8324.4365 0.0000 -8324.4365 -8324.4365 0.0000 2506.6381 2650.4788 49881.6000 2506.6381 2650.4788 BRACKET: 0.00164686 4.40279 -4058.91 -42.1145 8094 ENERGY: 1814 318.3220 537.3224 515.7076 5.0061 -9988.0210 270.2809 12.5820 0.0000 0.0000 -8328.8002 0.0000 -8328.8002 -8328.8002 0.0000 2586.5952 2642.9153 49881.6000 2586.5952 2642.9153 BRACKET: 0.000658742 1.12671 -4058.91 -42.1145 764.383 ENERGY: 1815 318.1002 537.2141 515.7394 4.9983 -9987.8514 270.3873 12.5729 0.0000 0.0000 -8328.8392 0.0000 -8328.8392 -8328.8392 0.0000 2593.0613 2642.7194 49881.6000 2593.0613 2642.7194 BRACKET: 0.000559931 1.12671 -4058.91 -42.1145 38.4676 ENERGY: 1816 318.0872 537.2075 515.7416 4.9978 -9987.8405 270.3946 12.5723 0.0000 0.0000 -8328.8395 0.0000 -8328.8395 -8328.8395 0.0000 2593.4747 2642.7066 49881.6000 2593.4747 2642.7066 BRACKET: 1.0979e-05 0.000293963 -42.1145 -9.38825 38.4676 ENERGY: 1817 318.0885 537.2082 515.7414 4.9978 -9987.8414 270.3939 12.5724 0.0000 0.0000 -8328.8393 0.0000 -8328.8393 -8328.8393 0.0000 2593.4349 2642.7094 49881.6000 2593.4349 2642.7094 BRACKET: 5.11015e-06 0.000186982 -42.1145 -9.38825 -4.60299 ENERGY: 1818 318.0873 537.2076 515.7416 4.9978 -9987.8405 270.3945 12.5724 0.0000 0.0000 -8328.8393 0.0000 -8328.8393 -8328.8393 0.0000 2593.4717 2642.7079 49881.6000 2593.4717 2642.7079 BRACKET: 4.52326e-06 0.000186982 -42.1145 -9.38825 -8.91293 ENERGY: 1819 318.0872 537.2075 515.7416 4.9978 -9987.8405 270.3946 12.5723 0.0000 0.0000 -8328.8395 0.0000 -8328.8395 -8328.8395 0.0000 2593.4742 2642.7066 49881.6000 2593.4742 2642.7066 BRACKET: 4.46457e-06 0.000186982 -42.1145 -9.38825 -9.34034 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 318.0872 537.2075 515.7416 4.9978 -9987.8405 270.3946 12.5723 0.0000 0.0000 -8328.8395 0.0000 -8328.8395 -8328.8395 0.0000 2593.4746 2642.7066 49881.6000 2593.4746 2642.7066 BRACKET: 4.4587e-06 0.000186982 -42.1145 -9.38825 -9.38368 ENERGY: 1821 318.0872 537.2075 515.7416 4.9978 -9987.8405 270.3946 12.5723 0.0000 0.0000 -8328.8395 0.0000 -8328.8395 -8328.8395 0.0000 2593.4746 2642.7066 49881.6000 2593.4746 2642.7066 BRACKET: 6.52099e-10 7.90182e-06 -9.38825 -9.38781 -9.38368 ENERGY: 1822 318.0872 537.2075 515.7416 4.9978 -9987.8405 270.3946 12.5723 0.0000 0.0000 -8328.8395 0.0000 -8328.8395 -8328.8395 0.0000 2593.4746 2642.7066 49881.6000 2593.4746 2642.7066 BRACKET: 5.86889e-10 1.1852e-05 -9.38781 -9.38743 -9.38368 ENERGY: 1823 318.0872 537.2075 515.7416 4.9978 -9987.8405 270.3946 12.5723 0.0000 0.0000 -8328.8395 0.0000 -8328.8395 -8328.8395 0.0000 2593.4746 2642.7066 49881.6000 2593.4746 2642.7066 BRACKET: 1.11509e-10 3.95017e-06 -9.38781 -9.38743 -9.387 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.821576 ENERGY: 1824 316.0881 536.9748 515.4345 4.9228 -9987.9760 269.7051 12.6183 0.0000 0.0000 -8332.2325 0.0000 -8332.2325 -8332.2325 0.0000 2575.6948 2636.5989 49881.6000 2575.6948 2636.5989 ENERGY: 1825 315.3668 537.2353 515.1950 4.8741 -9988.1464 269.2723 12.6646 0.0000 0.0000 -8333.5384 0.0000 -8333.5384 -8333.5384 0.0000 2549.2007 2633.6698 49881.6000 2549.2007 2633.6698 ENERGY: 1826 317.7923 539.2374 514.9193 4.8559 -9988.6075 269.2165 12.7584 0.0000 0.0000 -8329.8276 0.0000 -8329.8276 -8329.8276 0.0000 2469.9025 2637.2391 49881.6000 2469.9025 2637.2391 BRACKET: 0.00161745 3.71073 -4360.53 -481.246 7401.13 ENERGY: 1827 315.3764 537.3466 515.1552 4.8675 -9988.1857 269.2174 12.6739 0.0000 0.0000 -8333.5488 0.0000 -8333.5488 -8333.5488 0.0000 2542.8301 2633.4401 49881.6000 2542.8301 2633.4401 BRACKET: 0.0010783 3.72113 -481.246 298.619 7401.13 ENERGY: 1828 315.3667 537.3022 515.1700 4.8699 -9988.1702 269.2369 12.6704 0.0000 0.0000 -8333.5542 0.0000 -8333.5542 -8333.5542 0.0000 2545.2876 2633.5207 49881.6000 2545.2876 2633.5207 BRACKET: 0.00010783 0.0158549 -481.246 3.74026 298.619 ENERGY: 1829 315.3658 537.2951 515.1724 4.8703 -9988.1680 269.2402 12.6698 0.0000 0.0000 -8333.5543 0.0000 -8333.5543 -8333.5543 0.0000 2545.6834 2633.5318 49881.6000 2545.6834 2633.5318 BRACKET: 6.70779e-05 0.0159211 -481.246 -44.7809 3.74026 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 315.3662 537.2980 515.1714 4.8701 -9988.1689 269.2389 12.6700 0.0000 0.0000 -8333.5544 0.0000 -8333.5544 -8333.5544 0.0000 2545.5208 2633.5266 49881.6000 2545.5208 2633.5266 BRACKET: 6.70779e-06 0.000133085 -44.7809 -24.9014 3.74026 ENERGY: 1831 315.3663 537.2989 515.1711 4.8701 -9988.1691 269.2384 12.6701 0.0000 0.0000 -8333.5543 0.0000 -8333.5543 -8333.5543 0.0000 2545.4720 2633.5261 49881.6000 2545.4720 2633.5261 BRACKET: 3.59103e-06 9.32756e-05 -44.7809 -24.9014 -18.8092 ENERGY: 1832 315.3662 537.2981 515.1714 4.8701 -9988.1690 269.2388 12.6700 0.0000 0.0000 -8333.5544 0.0000 -8333.5544 -8333.5544 0.0000 2545.5158 2633.5264 49881.6000 2545.5158 2633.5264 BRACKET: 8.42415e-07 0.000105768 -24.9014 -24.292 -18.8092 ENERGY: 1833 315.3662 537.2982 515.1713 4.8701 -9988.1690 269.2388 12.6700 0.0000 0.0000 -8333.5544 0.0000 -8333.5544 -8333.5544 0.0000 2545.5113 2633.5263 49881.6000 2545.5113 2633.5263 BRACKET: 1.60059e-07 1.28729e-05 -24.9014 -24.292 -23.7434 ENERGY: 1834 315.3662 537.2981 515.1714 4.8701 -9988.1690 269.2388 12.6700 0.0000 0.0000 -8333.5544 0.0000 -8333.5544 -8333.5544 0.0000 2545.5153 2633.5264 49881.6000 2545.5153 2633.5264 BRACKET: 9.18233e-08 1.24926e-05 -24.9014 -24.292 -24.2371 ENERGY: 1835 315.3662 537.2981 515.1714 4.8701 -9988.1690 269.2388 12.6700 0.0000 0.0000 -8333.5544 0.0000 -8333.5544 -8333.5544 0.0000 2545.5157 2633.5265 49881.6000 2545.5157 2633.5265 BRACKET: 8.49997e-08 1.24926e-05 -24.9014 -24.292 -24.2866 ENERGY: 1836 315.3662 537.2981 515.1714 4.8701 -9988.1690 269.2388 12.6700 0.0000 0.0000 -8333.5544 0.0000 -8333.5544 -8333.5544 0.0000 2545.5158 2633.5265 49881.6000 2545.5158 2633.5265 BRACKET: 8.43173e-08 1.24926e-05 -24.9014 -24.292 -24.2914 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.821138 ENERGY: 1837 315.1638 535.7803 514.9672 4.7888 -9989.2287 268.9336 12.7076 0.0000 0.0000 -8336.8875 0.0000 -8336.8875 -8336.8875 0.0000 2562.3324 2652.6532 49881.6000 2562.3324 2652.6532 ENERGY: 1838 316.1531 534.8732 514.8326 4.7342 -9990.3230 268.8941 12.7455 0.0000 0.0000 -8338.0903 0.0000 -8338.0903 -8338.0903 0.0000 2570.5687 2675.0829 49881.6000 2570.5687 2675.0829 ENERGY: 1839 321.7357 534.8881 514.7726 4.7043 -9992.6173 269.6592 12.8223 0.0000 0.0000 -8334.0351 0.0000 -8334.0351 -8334.0351 0.0000 2561.3067 2729.9262 49881.6000 2561.3067 2729.9262 BRACKET: 0.00160587 4.05522 -4238.32 -243.465 7858.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 316.4944 534.7650 514.8140 4.7264 -9990.5451 268.9191 12.7531 0.0000 0.0000 -8338.0730 0.0000 -8338.0730 -8338.0730 0.0000 2571.1910 2679.9719 49881.6000 2571.1910 2679.9719 BRACKET: 0.000642346 1.20278 -4238.32 -243.465 559.312 ENERGY: 1841 316.2506 534.8381 514.8267 4.7317 -9990.3895 268.9005 12.7478 0.0000 0.0000 -8338.0940 0.0000 -8338.0940 -8338.0940 0.0000 2570.7963 2676.5419 49881.6000 2570.7963 2676.5419 BRACKET: 0.000107058 0.0210743 -243.465 -2.49151 559.312 ENERGY: 1842 316.2739 534.8303 514.8254 4.7312 -9990.4050 268.9021 12.7483 0.0000 0.0000 -8338.0938 0.0000 -8338.0938 -8338.0938 0.0000 2570.8437 2676.8823 49881.6000 2570.8437 2676.8823 BRACKET: 3.96465e-05 0.00375052 -243.465 -2.49151 53.6556 ENERGY: 1843 316.2529 534.8373 514.8266 4.7317 -9990.3911 268.9006 12.7479 0.0000 0.0000 -8338.0941 0.0000 -8338.0941 -8338.0941 0.0000 2570.8008 2676.5756 49881.6000 2570.8008 2676.5756 BRACKET: 7.49014e-06 0.000225528 -2.49151 3.12203 53.6556 ENERGY: 1844 316.2527 534.8374 514.8266 4.7317 -9990.3909 268.9006 12.7478 0.0000 0.0000 -8338.0940 0.0000 -8338.0940 -8338.0940 0.0000 2570.8006 2676.5725 49881.6000 2570.8006 2676.5725 BRACKET: 6.81602e-06 0.000225528 2.56162 3.12203 53.6556 ENERGY: 1845 316.2529 534.8373 514.8266 4.7317 -9990.3911 268.9006 12.7479 0.0000 0.0000 -8338.0941 0.0000 -8338.0941 -8338.0941 0.0000 2570.8007 2676.5752 49881.6000 2570.8007 2676.5752 BRACKET: 6.74861e-06 0.000225528 3.0664 3.12203 53.6556 ENERGY: 1846 316.2529 534.8373 514.8266 4.7317 -9990.3911 268.9006 12.7479 0.0000 0.0000 -8338.0941 0.0000 -8338.0941 -8338.0941 0.0000 2570.8008 2676.5755 49881.6000 2570.8008 2676.5755 BRACKET: 6.74187e-06 0.000225528 3.11664 3.12203 53.6556 ENERGY: 1847 316.2529 534.8373 514.8266 4.7317 -9990.3911 268.9006 12.7479 0.0000 0.0000 -8338.0941 0.0000 -8338.0941 -8338.0941 0.0000 2570.8008 2676.5756 49881.6000 2570.8008 2676.5756 BRACKET: 6.7412e-06 0.000225528 3.12155 3.12203 53.6556 ENERGY: 1848 316.2529 534.8373 514.8266 4.7317 -9990.3911 268.9006 12.7479 0.0000 0.0000 -8338.0941 0.0000 -8338.0941 -8338.0941 0.0000 2570.8008 2676.5756 49881.6000 2570.8008 2676.5756 BRACKET: 6.74113e-06 0.000225528 3.12224 3.12203 53.6556 ENERGY: 1849 316.2529 534.8373 514.8266 4.7317 -9990.3911 268.9006 12.7479 0.0000 0.0000 -8338.0941 0.0000 -8338.0941 -8338.0941 0.0000 2570.8008 2676.5756 49881.6000 2570.8008 2676.5756 BRACKET: 6.74112e-06 0.000225528 3.12219 3.12203 53.6556 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.772691 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 315.7729 534.4177 514.5597 4.6535 -9991.6707 268.2244 12.7850 0.0000 0.0000 -8341.2576 0.0000 -8341.2576 -8341.2576 0.0000 2548.0878 2644.0457 49881.6000 2548.0878 2644.0457 ENERGY: 1851 316.4404 534.6673 514.3554 4.5889 -9992.9737 267.7992 12.8224 0.0000 0.0000 -8342.3001 0.0000 -8342.3001 -8342.3001 0.0000 2517.1856 2614.5329 49881.6000 2517.1856 2614.5329 ENERGY: 1852 321.2180 537.1847 514.1354 4.5007 -9995.6560 267.7386 12.8982 0.0000 0.0000 -8337.9805 0.0000 -8337.9805 -8337.9805 0.0000 2431.3024 2565.0811 49881.6000 2431.3024 2565.0811 BRACKET: 0.00163788 4.3196 -3850.36 37.5674 7889.55 ENERGY: 1853 316.3221 534.6121 514.3730 4.5948 -9992.8426 267.8302 12.8187 0.0000 0.0000 -8342.2918 0.0000 -8342.2918 -8342.2918 0.0000 2520.6336 2617.3371 49881.6000 2520.6336 2617.3371 BRACKET: 0.00114652 4.3196 -352.034 37.5674 7889.55 ENERGY: 1854 316.4281 534.6614 514.3571 4.5895 -9992.9605 267.8022 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.5343 2614.8122 49881.6000 2517.5343 2614.8122 BRACKET: 5.45961e-05 0.00836836 -352.034 -1.39898 37.5674 ENERGY: 1855 316.4293 534.6620 514.3569 4.5894 -9992.9618 267.8019 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.4995 2614.7843 49881.6000 2517.4995 2614.7843 BRACKET: 4.96824e-05 0.00836836 -352.034 -1.39898 2.49785 ENERGY: 1856 316.4282 534.6615 514.3571 4.5895 -9992.9607 267.8021 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.5308 2614.8094 49881.6000 2517.5308 2614.8094 BRACKET: 4.9191e-05 0.00836836 -352.034 -1.39898 -1.00922 ENERGY: 1857 316.4281 534.6615 514.3571 4.5895 -9992.9605 267.8022 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.5340 2614.8119 49881.6000 2517.5340 2614.8119 BRACKET: 4.91419e-05 0.00836836 -352.034 -1.39898 -1.36015 ENERGY: 1858 316.4281 534.6614 514.3571 4.5895 -9992.9605 267.8022 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.5343 2614.8122 49881.6000 2517.5343 2614.8122 BRACKET: 5.45961e-09 7.77021e-06 -1.39898 -1.39522 -1.36015 ENERGY: 1859 316.4281 534.6614 514.3571 4.5895 -9992.9605 267.8022 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.5342 2614.8122 49881.6000 2517.5342 2614.8122 BRACKET: 1.03733e-09 2.94449e-06 -1.39898 -1.39522 -1.39155 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 316.4281 534.6614 514.3571 4.5895 -9992.9605 267.8022 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.5343 2614.8122 49881.6000 2517.5343 2614.8122 BRACKET: 5.95097e-10 5.40315e-06 -1.39898 -1.39522 -1.39484 ENERGY: 1861 316.4281 534.6614 514.3571 4.5895 -9992.9605 267.8022 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.5343 2614.8122 49881.6000 2517.5343 2614.8122 BRACKET: 5.50874e-10 2.94449e-06 -1.39898 -1.39522 -1.39515 ENERGY: 1862 316.4281 534.6614 514.3571 4.5895 -9992.9605 267.8022 12.8221 0.0000 0.0000 -8342.3002 0.0000 -8342.3002 -8342.3002 0.0000 2517.5343 2614.8122 49881.6000 2517.5343 2614.8122 BRACKET: 5.46452e-10 2.94449e-06 -1.39898 -1.39522 -1.39519 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.781802 ENERGY: 1863 315.4060 533.7709 514.0046 4.4892 -9993.2578 267.2209 12.8570 0.0000 0.0000 -8345.5093 0.0000 -8345.5093 -8345.5093 0.0000 2556.7734 2601.7946 49881.6000 2556.7734 2601.7946 ENERGY: 1864 315.4437 533.4811 513.7227 4.4090 -9993.5839 266.8994 12.8923 0.0000 0.0000 -8346.7358 0.0000 -8346.7358 -8346.7358 0.0000 2588.0709 2592.0016 49881.6000 2588.0709 2592.0016 ENERGY: 1865 318.6966 534.6954 513.3720 4.3085 -9994.3298 267.0707 12.9639 0.0000 0.0000 -8343.2227 0.0000 -8343.2227 -8343.2227 0.0000 2629.5943 2584.8787 49881.6000 2629.5943 2584.8787 BRACKET: 0.00161307 3.51305 -4128.46 -436.671 6992.11 ENERGY: 1866 315.5783 533.4950 513.6748 4.3954 -9993.6534 266.8670 12.8994 0.0000 0.0000 -8346.7436 0.0000 -8346.7436 -8346.7436 0.0000 2589.4302 2586.4832 49881.6000 2589.4302 2586.4832 BRACKET: 0.00107538 3.52084 -436.671 302.632 6992.11 ENERGY: 1867 315.5189 533.4865 513.6938 4.4008 -9993.6249 266.8787 12.8965 0.0000 0.0000 -8346.7497 0.0000 -8346.7497 -8346.7497 0.0000 2587.3423 2587.1163 49881.6000 2587.3423 2587.1163 BRACKET: 0.000107538 0.013914 -436.671 4.34641 302.632 ENERGY: 1868 315.5107 533.4856 513.6966 4.4016 -9993.6210 266.8806 12.8961 0.0000 0.0000 -8346.7498 0.0000 -8346.7498 -8346.7498 0.0000 2587.0267 2587.2092 49881.6000 2587.0267 2587.2092 BRACKET: 6.41547e-05 0.0139859 -436.671 -39.7741 4.34641 ENERGY: 1869 315.5139 533.4859 513.6955 4.4013 -9993.6226 266.8799 12.8963 0.0000 0.0000 -8346.7498 0.0000 -8346.7498 -8346.7498 0.0000 2587.1493 2587.1722 49881.6000 2587.1493 2587.1722 BRACKET: 6.41547e-06 0.000143407 -39.7741 -22.5647 4.34641 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 315.5148 533.4860 513.6952 4.4012 -9993.6231 266.8797 12.8963 0.0000 0.0000 -8346.7498 0.0000 -8346.7498 -8346.7498 0.0000 2587.1858 2587.1612 49881.6000 2587.1858 2587.1612 BRACKET: 3.91242e-06 0.000155893 -22.5647 -17.4404 4.34641 ENERGY: 1871 315.5154 533.4861 513.6950 4.4011 -9993.6233 266.8795 12.8963 0.0000 0.0000 -8346.7498 0.0000 -8346.7498 -8346.7498 0.0000 2587.2066 2587.1557 49881.6000 2587.2066 2587.1557 BRACKET: 1.15966e-06 6.49926e-05 -22.5647 -17.4404 -14.5921 ENERGY: 1872 315.5149 533.4860 513.6952 4.4012 -9993.6230 266.8797 12.8963 0.0000 0.0000 -8346.7498 0.0000 -8346.7498 -8346.7498 0.0000 2587.1884 2587.1612 49881.6000 2587.1884 2587.1612 BRACKET: 7.86818e-07 5.64376e-05 -22.5647 -17.4404 -17.1551 ENERGY: 1873 315.5148 533.4860 513.6952 4.4012 -9993.6231 266.8797 12.8963 0.0000 0.0000 -8346.7498 0.0000 -8346.7498 -8346.7498 0.0000 2587.1860 2587.1611 49881.6000 2587.1860 2587.1611 BRACKET: 4.14273e-08 5.94372e-05 -17.4404 -17.4118 -17.1551 ENERGY: 1874 315.5148 533.4860 513.6952 4.4012 -9993.6231 266.8797 12.8963 0.0000 0.0000 -8346.7498 0.0000 -8346.7498 -8346.7498 0.0000 2587.1862 2587.1611 49881.6000 2587.1862 2587.1611 BRACKET: 7.87119e-09 5.11629e-06 -17.4404 -17.4118 -17.3863 ENERGY: 1875 315.5148 533.4860 513.6952 4.4012 -9993.6231 266.8797 12.8963 0.0000 0.0000 -8346.7498 0.0000 -8346.7498 -8346.7498 0.0000 2587.1860 2587.1611 49881.6000 2587.1860 2587.1611 BRACKET: 3.72846e-09 8.01915e-06 -17.4118 -17.4091 -17.3863 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.80076 ENERGY: 1876 314.7480 532.2883 513.3716 4.3971 -9994.2823 266.5294 12.9360 0.0000 0.0000 -8350.0119 0.0000 -8350.0119 -8350.0119 0.0000 2618.9997 2594.7231 49881.6000 2618.9997 2594.7231 ENERGY: 1877 315.0986 531.5771 513.1149 4.4079 -9994.9649 266.4499 12.9761 0.0000 0.0000 -8351.3403 0.0000 -8351.3403 -8351.3403 0.0000 2635.6455 2598.5450 49881.6000 2635.6455 2598.5450 ENERGY: 1878 319.1610 531.6199 512.8036 4.4745 -9996.4096 267.1375 13.0571 0.0000 0.0000 -8348.1561 0.0000 -8348.1561 -8348.1561 0.0000 2644.4220 2615.9820 49881.6000 2644.4220 2615.9820 BRACKET: 0.00158245 3.18425 -4350.42 -679.551 6745.48 ENERGY: 1879 315.3029 531.4934 513.0716 4.4119 -9995.1056 266.4672 12.9841 0.0000 0.0000 -8351.3745 0.0000 -8351.3745 -8351.3745 0.0000 2638.0134 2599.7193 49881.6000 2638.0134 2599.7193 BRACKET: 0.00105497 3.21847 -679.551 57.1147 6745.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 315.2804 531.5009 513.0759 4.4115 -9995.0918 266.4649 12.9833 0.0000 0.0000 -8351.3749 0.0000 -8351.3749 -8351.3749 0.0000 2637.7885 2599.5931 49881.6000 2637.7885 2599.5931 BRACKET: 0.000105497 0.0346004 -679.551 -16.6071 57.1147 ENERGY: 1881 315.2840 531.4997 513.0752 4.4115 -9995.0940 266.4653 12.9834 0.0000 0.0000 -8351.3749 0.0000 -8351.3749 -8351.3749 0.0000 2637.8241 2599.6128 49881.6000 2637.8241 2599.6128 BRACKET: 1.05497e-05 0.000395764 -16.6071 -4.91455 57.1147 ENERGY: 1882 315.2859 531.4990 513.0748 4.4116 -9995.0952 266.4655 12.9835 0.0000 0.0000 -8351.3749 0.0000 -8351.3749 -8351.3749 0.0000 2637.8430 2599.6233 49881.6000 2637.8430 2599.6233 BRACKET: 8.87622e-06 0.000400005 -4.91455 1.28748 57.1147 ENERGY: 1883 315.2857 531.4991 513.0749 4.4116 -9995.0950 266.4654 12.9835 0.0000 0.0000 -8351.3749 0.0000 -8351.3749 -8351.3749 0.0000 2637.8410 2599.6222 49881.6000 2637.8410 2599.6222 BRACKET: 8.0828e-06 0.000400005 0.629148 1.28748 57.1147 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.752279 ENERGY: 1884 314.3343 531.4370 512.7151 4.3992 -9996.7005 266.3746 13.0352 0.0000 0.0000 -8354.4051 0.0000 -8354.4051 -8354.4051 0.0000 2641.1475 2621.1265 49881.6000 2641.1475 2621.1265 ENERGY: 1885 314.6677 531.8365 512.4209 4.4001 -9998.3365 266.5386 13.0874 0.0000 0.0000 -8355.3854 0.0000 -8355.3854 -8355.3854 0.0000 2636.5074 2645.4812 49881.6000 2636.5074 2645.4812 ENERGY: 1886 319.2087 534.0233 512.0300 4.4413 -10001.6910 267.6619 13.1927 0.0000 0.0000 -8351.1332 0.0000 -8351.1332 -8351.1332 0.0000 2603.8821 2703.2765 49881.6000 2603.8821 2703.2765 BRACKET: 0.00161718 4.25221 -3723.17 93.235 7813.98 ENERGY: 1887 314.5765 531.7757 512.4473 4.3995 -9998.1718 266.5105 13.0821 0.0000 0.0000 -8355.3802 0.0000 -8355.3802 -8355.3802 0.0000 2637.3213 2642.9094 49881.6000 2637.3213 2642.9094 BRACKET: 0.00113202 4.25221 -289.467 93.235 7813.98 ENERGY: 1888 314.6440 531.8210 512.4273 4.4000 -9998.2956 266.5314 13.0861 0.0000 0.0000 -8355.3859 0.0000 -8355.3859 -8355.3859 0.0000 2636.7176 2644.8447 49881.6000 2636.7176 2644.8447 BRACKET: 5.39059e-05 0.00563113 -289.467 -1.36641 93.235 ENERGY: 1889 314.6463 531.8225 512.4267 4.4000 -9998.2996 266.5321 13.0862 0.0000 0.0000 -8355.3857 0.0000 -8355.3857 -8355.3857 0.0000 2636.6981 2644.9096 49881.6000 2636.6981 2644.9096 BRACKET: 4.19171e-05 0.00563113 -289.467 -1.36641 8.09145 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 314.6442 531.8212 512.4273 4.4000 -9998.2960 266.5315 13.0861 0.0000 0.0000 -8355.3859 0.0000 -8355.3859 -8355.3859 0.0000 2636.7155 2644.8511 49881.6000 2636.7155 2644.8511 BRACKET: 4.07182e-05 0.00563113 -289.467 -1.36641 -0.420356 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.745709 ENERGY: 1891 314.3890 531.2315 512.0037 4.3550 -10000.1003 266.5337 13.1356 0.0000 0.0000 -8358.4520 0.0000 -8358.4520 -8358.4520 0.0000 2637.1188 2658.5411 49881.6000 2637.1188 2658.5411 ENERGY: 1892 315.2865 531.0458 511.6475 4.3268 -10001.9345 266.7912 13.1854 0.0000 0.0000 -8359.6512 0.0000 -8359.6512 -8359.6512 0.0000 2629.8425 2675.3088 49881.6000 2629.8425 2675.3088 ENERGY: 1893 320.5541 531.8884 511.1386 4.3202 -10005.6964 268.1030 13.2863 0.0000 0.0000 -8356.4058 0.0000 -8356.4058 -8356.4058 0.0000 2592.4034 2718.2896 49881.6000 2592.4034 2718.2896 BRACKET: 0.00160879 3.24539 -3981.44 -491.547 6567.45 ENERGY: 1894 315.6045 531.0571 511.5844 4.3232 -10002.3028 266.8740 13.1955 0.0000 0.0000 -8359.6641 0.0000 -8359.6641 -8359.6641 0.0000 2627.4767 2679.0440 49881.6000 2627.4767 2679.0440 BRACKET: 0.00107252 3.25827 -491.547 209.076 6567.45 ENERGY: 1895 315.4986 531.0518 511.6041 4.3242 -10002.1861 266.8466 13.1923 0.0000 0.0000 -8359.6685 0.0000 -8359.6685 -8359.6685 0.0000 2628.2590 2677.8423 49881.6000 2628.2590 2677.8423 BRACKET: 0.000107252 0.0173142 -491.547 -13.4888 209.076 ENERGY: 1896 315.5089 531.0522 511.6022 4.3241 -10002.1980 266.8493 13.1926 0.0000 0.0000 -8359.6686 0.0000 -8359.6686 -8359.6686 0.0000 2628.1799 2677.9595 49881.6000 2628.1799 2677.9595 BRACKET: 3.4055e-05 0.00457015 -13.4888 8.76154 209.076 ENERGY: 1897 315.5079 531.0522 511.6024 4.3241 -10002.1967 266.8490 13.1926 0.0000 0.0000 -8359.6685 0.0000 -8359.6685 -8359.6685 0.0000 2628.1888 2677.9488 49881.6000 2628.1888 2677.9488 BRACKET: 3.099e-05 0.00457015 6.53727 8.76154 209.076 ENERGY: 1898 315.5088 531.0522 511.6022 4.3241 -10002.1979 266.8493 13.1926 0.0000 0.0000 -8359.6686 0.0000 -8359.6686 -8359.6686 0.0000 2628.1806 2677.9583 49881.6000 2628.1806 2677.9583 BRACKET: 3.4055e-07 0.000115655 6.53727 8.5391 8.76154 ENERGY: 1899 315.5087 531.0522 511.6022 4.3241 -10002.1978 266.8493 13.1926 0.0000 0.0000 -8359.6686 0.0000 -8359.6686 -8359.6686 0.0000 2628.1813 2677.9572 49881.6000 2628.1813 2677.9572 BRACKET: 3.06495e-07 0.000117168 6.53727 8.339 8.5391 TIMING: 1900 CPU: 591.613, 0.228086/step Wall: 591.613, 0.228086/step, 0.00633572 hours remaining, 26441 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 315.5087 531.0522 511.6022 4.3241 -10002.1977 266.8492 13.1926 0.0000 0.0000 -8359.6686 0.0000 -8359.6686 -8359.6686 0.0000 2628.1820 2677.9563 49881.6000 2628.1820 2677.9563 BRACKET: 2.75845e-07 0.000119341 6.53727 8.15889 8.339 WRITING COORDINATES TO DCD FILE AT STEP 1900 ENERGY: 1901 315.5086 531.0522 511.6022 4.3241 -10002.1976 266.8492 13.1926 0.0000 0.0000 -8359.6686 0.0000 -8359.6686 -8359.6686 0.0000 2628.1825 2677.9554 49881.6000 2628.1825 2677.9554 BRACKET: 2.48261e-07 0.000126537 6.53727 7.99671 8.15889 ENERGY: 1902 315.5085 531.0522 511.6022 4.3241 -10002.1975 266.8492 13.1926 0.0000 0.0000 -8359.6686 0.0000 -8359.6686 -8359.6686 0.0000 2628.1831 2677.9546 49881.6000 2628.1831 2677.9546 BRACKET: 4.71695e-08 1.22393e-05 7.85039 7.99671 8.15889 ENERGY: 1903 315.5086 531.0522 511.6022 4.3241 -10002.1976 266.8492 13.1926 0.0000 0.0000 -8359.6686 0.0000 -8359.6686 -8359.6686 0.0000 2628.1826 2677.9553 49881.6000 2628.1826 2677.9553 BRACKET: 2.70604e-08 1.21829e-05 7.98199 7.99671 8.15889 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.737017 ENERGY: 1904 314.2973 530.6494 511.3363 4.3184 -10003.6093 267.1353 13.2367 0.0000 0.0000 -8362.6359 0.0000 -8362.6359 -8362.6359 0.0000 2595.3105 2641.2650 49881.6000 2595.3105 2641.2650 ENERGY: 1905 314.2486 530.7194 511.1374 4.3314 -10005.0575 267.6798 13.2811 0.0000 0.0000 -8363.6599 0.0000 -8363.6599 -8363.6599 0.0000 2554.7897 2607.6992 49881.6000 2554.7897 2607.6992 ENERGY: 1906 317.6599 532.2836 510.9414 4.4135 -10008.0398 269.5730 13.3711 0.0000 0.0000 -8359.7973 0.0000 -8359.7973 -8359.7973 0.0000 2450.8316 2550.0305 49881.6000 2450.8316 2550.0305 BRACKET: 0.00160329 3.86256 -3735.3 -80.5233 7322.66 ENERGY: 1907 314.3787 530.7902 511.1057 4.3362 -10005.3502 267.8203 13.2901 0.0000 0.0000 -8363.6290 0.0000 -8363.6290 -8363.6290 0.0000 2545.7565 2601.3513 49881.6000 2545.7565 2601.3513 BRACKET: 0.000641317 1.02396 -3735.3 -80.5233 653.435 ENERGY: 1908 314.2605 530.7262 511.1338 4.3319 -10005.0891 267.6946 13.2821 0.0000 0.0000 -8363.6601 0.0000 -8363.6601 -8363.6601 0.0000 2553.8225 2607.0039 49881.6000 2553.8225 2607.0039 BRACKET: 0.000106886 0.0310392 -80.5233 -0.484703 653.435 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.764049 ENERGY: 1909 313.6438 529.4753 510.9615 4.2890 -10006.6350 268.3534 13.3266 0.0000 0.0000 -8366.5854 0.0000 -8366.5854 -8366.5854 0.0000 2576.1049 2619.0944 49881.6000 2576.1049 2619.0944 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 314.2569 528.7750 510.8556 4.2641 -10008.2218 269.2881 13.3713 0.0000 0.0000 -8367.4108 0.0000 -8367.4108 -8367.4108 0.0000 2590.5972 2634.6289 49881.6000 2590.5972 2634.6289 ENERGY: 1911 319.1899 529.0241 510.8437 4.2679 -10011.5114 272.0140 13.4620 0.0000 0.0000 -8362.7097 0.0000 -8362.7097 -8362.7097 0.0000 2597.9873 2677.8634 49881.6000 2597.9873 2677.8634 BRACKET: 0.0015625 4.70109 -3609.6 437.017 8612.01 ENERGY: 1912 314.1313 528.8242 510.8638 4.2659 -10008.0491 269.1736 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9437 2634.3211 49881.6000 2590.9437 2634.3211 BRACKET: 0.000520833 0.838485 -3609.6 -1.26675 437.017 ENERGY: 1913 314.1432 528.8190 510.8630 4.2657 -10008.0666 269.1849 13.3670 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2591.0667 2634.5038 49881.6000 2591.0667 2634.5038 BRACKET: 0.000470173 0.838485 -3609.6 -1.26675 42.5584 ENERGY: 1914 314.1328 528.8235 510.8637 4.2659 -10008.0513 269.1750 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9590 2634.3438 49881.6000 2590.9590 2634.3438 BRACKET: 5.62893e-06 3.72467e-05 -1.26675 4.21031 42.5584 ENERGY: 1915 314.1326 528.8236 510.8637 4.2659 -10008.0511 269.1748 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9574 2634.3415 49881.6000 2590.9574 2634.3415 BRACKET: 7.03732e-07 2.3287e-05 -1.26675 3.66248 4.21031 ENERGY: 1916 314.1325 528.8236 510.8637 4.2659 -10008.0509 269.1747 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9560 2634.3395 49881.6000 2590.9560 2634.3395 BRACKET: 1.33709e-07 7.42702e-06 3.16952 3.66248 4.21031 ENERGY: 1917 314.1326 528.8236 510.8637 4.2659 -10008.0511 269.1748 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9573 2634.3413 49881.6000 2590.9573 2634.3413 BRACKET: 7.67068e-08 8.7661e-06 3.61329 3.66248 4.21031 ENERGY: 1918 314.1326 528.8236 510.8637 4.2659 -10008.0511 269.1748 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9574 2634.3415 49881.6000 2590.9574 2634.3415 BRACKET: 7.10066e-08 7.95174e-06 3.6576 3.66248 4.21031 ENERGY: 1919 314.1326 528.8236 510.8637 4.2659 -10008.0511 269.1748 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9574 2634.3415 49881.6000 2590.9574 2634.3415 BRACKET: 7.04366e-08 7.42702e-06 3.66205 3.66248 4.21031 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 314.1326 528.8236 510.8637 4.2659 -10008.0511 269.1748 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9574 2634.3415 49881.6000 2590.9574 2634.3415 BRACKET: 6.33359e-11 3.55924e-06 3.66205 3.66238 3.66248 ENERGY: 1921 314.1326 528.8236 510.8637 4.2659 -10008.0511 269.1748 13.3665 0.0000 0.0000 -8367.4239 0.0000 -8367.4239 -8367.4239 0.0000 2590.9574 2634.3415 49881.6000 2590.9574 2634.3415 BRACKET: 1.20338e-11 7.41098e-07 3.66246 3.66238 3.66248 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.676027 ENERGY: 1922 314.1005 528.6461 510.6048 4.2117 -10010.6066 269.3290 13.4124 0.0000 0.0000 -8370.3022 0.0000 -8370.3022 -8370.3022 0.0000 2583.3780 2632.7699 49881.6000 2583.3780 2632.7699 ENERGY: 1923 314.9715 528.9345 510.4058 4.1789 -10013.2026 269.7320 13.4585 0.0000 0.0000 -8371.5215 0.0000 -8371.5215 -8371.5215 0.0000 2568.8745 2634.2619 49881.6000 2568.8745 2634.2619 ENERGY: 1924 319.4318 530.9116 510.1883 4.1779 -10018.4987 271.3066 13.5517 0.0000 0.0000 -8368.9309 0.0000 -8368.9309 -8368.9309 0.0000 2519.3081 2646.6936 49881.6000 2519.3081 2646.6936 BRACKET: 0.00164664 2.59056 -3735.12 -698.405 5437.06 ENERGY: 1925 315.2971 529.0658 510.3687 4.1744 -10013.8001 269.8595 13.4691 0.0000 0.0000 -8371.5655 0.0000 -8371.5655 -8371.5655 0.0000 2564.5800 2635.0220 49881.6000 2564.5800 2635.0220 BRACKET: 0.00109776 2.63463 -698.405 -2.68456 5437.06 ENERGY: 1926 315.5823 529.1844 510.3422 4.1717 -10014.2648 269.9675 13.4773 0.0000 0.0000 -8371.5394 0.0000 -8371.5394 -8371.5394 0.0000 2561.0012 2635.7237 49881.6000 2561.0012 2635.7237 BRACKET: 0.000222587 0.0440667 -698.405 -2.68456 537.757 ENERGY: 1927 315.3244 529.0770 510.3660 4.1741 -10013.8464 269.8699 13.4699 0.0000 0.0000 -8371.5651 0.0000 -8371.5651 -8371.5651 0.0000 2564.2336 2635.0894 49881.6000 2564.2336 2635.0894 BRACKET: 0.00013507 0.0440667 -698.405 -2.68456 51.3314 ENERGY: 1928 315.2999 529.0669 510.3685 4.1744 -10013.8046 269.8605 13.4692 0.0000 0.0000 -8371.5653 0.0000 -8371.5653 -8371.5653 0.0000 2564.5476 2635.0308 49881.6000 2564.5476 2635.0308 BRACKET: 0.000126318 0.0440667 -698.405 -2.68456 2.72042 ENERGY: 1929 315.2974 529.0659 510.3687 4.1744 -10013.8004 269.8596 13.4691 0.0000 0.0000 -8371.5653 0.0000 -8371.5653 -8371.5653 0.0000 2564.5788 2635.0249 49881.6000 2564.5788 2635.0249 BRACKET: 0.000125443 0.0440667 -698.405 -2.68456 -2.14075 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 315.2972 529.0658 510.3687 4.1744 -10013.8002 269.8595 13.4691 0.0000 0.0000 -8371.5655 0.0000 -8371.5655 -8371.5655 0.0000 2564.5796 2635.0220 49881.6000 2564.5796 2635.0220 BRACKET: 9.72414e-08 0.000237771 -2.68456 -2.63065 -2.14075 ENERGY: 1931 315.2972 529.0658 510.3687 4.1744 -10013.8002 269.8595 13.4691 0.0000 0.0000 -8371.5655 0.0000 -8371.5655 -8371.5655 0.0000 2564.5793 2635.0221 49881.6000 2564.5793 2635.0221 BRACKET: 1.84759e-08 8.19546e-06 -2.68456 -2.63065 -2.58198 ENERGY: 1932 315.2972 529.0658 510.3687 4.1744 -10013.8002 269.8595 13.4691 0.0000 0.0000 -8371.5655 0.0000 -8371.5655 -8371.5655 0.0000 2564.5796 2635.0220 49881.6000 2564.5796 2635.0220 BRACKET: 8.75172e-09 5.80765e-06 -2.63065 -2.62584 -2.58198 ENERGY: 1933 315.2972 529.0658 510.3687 4.1744 -10013.8002 269.8595 13.4691 0.0000 0.0000 -8371.5655 0.0000 -8371.5655 -8371.5655 0.0000 2564.5796 2635.0220 49881.6000 2564.5796 2635.0220 BRACKET: 1.66283e-09 1.79442e-06 -2.63065 -2.62584 -2.62148 ENERGY: 1934 315.2972 529.0658 510.3687 4.1744 -10013.8002 269.8595 13.4691 0.0000 0.0000 -8371.5655 0.0000 -8371.5655 -8371.5655 0.0000 2564.5796 2635.0220 49881.6000 2564.5796 2635.0220 BRACKET: 9.53938e-10 2.94606e-06 -2.63065 -2.62584 -2.62546 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.687604 ENERGY: 1935 314.8382 529.0229 510.0907 4.1600 -10016.4496 270.4497 13.5151 0.0000 0.0000 -8374.3730 0.0000 -8374.3730 -8374.3730 0.0000 2564.7599 2621.1733 49881.6000 2564.7599 2621.1733 ENERGY: 1936 315.4549 529.4040 509.8744 4.1573 -10019.1422 271.3027 13.5615 0.0000 0.0000 -8375.3875 0.0000 -8375.3875 -8375.3875 0.0000 2557.9994 2610.5073 49881.6000 2557.9994 2610.5073 ENERGY: 1937 319.9204 531.4381 509.6278 4.1871 -10024.6470 273.8229 13.6550 0.0000 0.0000 -8371.9957 0.0000 -8371.9957 -8371.9957 0.0000 2523.9464 2599.0443 49881.6000 2523.9464 2599.0443 BRACKET: 0.00161591 3.39173 -3548.57 -210.594 6524.42 ENERGY: 1938 315.7073 529.5311 509.8386 4.1581 -10019.6849 271.5054 13.5708 0.0000 0.0000 -8375.3736 0.0000 -8375.3736 -8375.3736 0.0000 2555.8121 2608.7537 49881.6000 2555.8121 2608.7537 BRACKET: 0.000646362 1.01442 -3548.57 -210.594 458.83 ENERGY: 1939 315.5286 529.4416 509.8631 4.1575 -10019.3108 271.3644 13.5643 0.0000 0.0000 -8375.3913 0.0000 -8375.3913 -8375.3913 0.0000 2557.3453 2609.9443 49881.6000 2557.3453 2609.9443 BRACKET: 0.000107727 0.0177081 -210.594 -2.94803 458.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 315.5456 529.4502 509.8606 4.1575 -10019.3482 271.3783 13.5650 0.0000 0.0000 -8375.3910 0.0000 -8375.3910 -8375.3910 0.0000 2557.1981 2609.8227 49881.6000 2557.1981 2609.8227 BRACKET: 4.08567e-05 0.00383757 -210.594 -2.94803 43.2169 ENERGY: 1941 315.5303 529.4425 509.8628 4.1575 -10019.3146 271.3658 13.5644 0.0000 0.0000 -8375.3913 0.0000 -8375.3913 -8375.3913 0.0000 2557.3305 2609.9320 49881.6000 2557.3305 2609.9320 BRACKET: 7.43004e-06 0.000282799 -2.94803 1.66795 43.2169 ENERGY: 1942 315.5300 529.4423 509.8629 4.1575 -10019.3139 271.3656 13.5644 0.0000 0.0000 -8375.3913 0.0000 -8375.3913 -8375.3913 0.0000 2557.3333 2609.9343 49881.6000 2557.3333 2609.9343 BRACKET: 6.82552e-06 0.000282799 0.807759 1.66795 43.2169 ENERGY: 1943 315.5303 529.4424 509.8628 4.1575 -10019.3145 271.3658 13.5644 0.0000 0.0000 -8375.3913 0.0000 -8375.3913 -8375.3913 0.0000 2557.3308 2609.9322 49881.6000 2557.3308 2609.9322 BRACKET: 6.70089e-06 0.000282799 1.58203 1.66795 43.2169 ENERGY: 1944 315.5303 529.4425 509.8628 4.1575 -10019.3146 271.3658 13.5644 0.0000 0.0000 -8375.3913 0.0000 -8375.3913 -8375.3913 0.0000 2557.3306 2609.9320 49881.6000 2557.3306 2609.9320 BRACKET: 6.68842e-06 0.000282799 1.65952 1.66795 43.2169 ENERGY: 1945 315.5303 529.4425 509.8628 4.1575 -10019.3146 271.3658 13.5644 0.0000 0.0000 -8375.3913 0.0000 -8375.3913 -8375.3913 0.0000 2557.3305 2609.9320 49881.6000 2557.3305 2609.9320 BRACKET: 1.38477e-09 6.04224e-06 1.65952 1.66726 1.66795 ENERGY: 1946 315.5303 529.4425 509.8628 4.1575 -10019.3146 271.3658 13.5644 0.0000 0.0000 -8375.3913 0.0000 -8375.3913 -8375.3913 0.0000 2557.3305 2609.9320 49881.6000 2557.3305 2609.9320 BRACKET: 2.63106e-10 3.78882e-06 1.66651 1.66726 1.66795 ENERGY: 1947 315.5303 529.4425 509.8628 4.1575 -10019.3146 271.3658 13.5644 0.0000 0.0000 -8375.3913 0.0000 -8375.3913 -8375.3913 0.0000 2557.3305 2609.9320 49881.6000 2557.3305 2609.9320 BRACKET: 1.5094e-10 3.78882e-06 1.66714 1.66726 1.66795 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.679278 ENERGY: 1948 315.1229 528.8380 509.6129 4.1462 -10021.3979 271.9262 13.6074 0.0000 0.0000 -8378.1442 0.0000 -8378.1442 -8378.1442 0.0000 2571.2671 2597.0183 49881.6000 2571.2671 2597.0183 ENERGY: 1949 315.7885 528.6588 509.4205 4.1537 -10023.5227 272.7489 13.6507 0.0000 0.0000 -8379.1017 0.0000 -8379.1017 -8379.1017 0.0000 2571.5389 2580.4769 49881.6000 2571.5389 2580.4769 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 320.3414 529.5755 509.2085 4.2246 -10027.8909 275.2089 13.7380 0.0000 0.0000 -8375.5940 0.0000 -8375.5940 -8375.5940 0.0000 2568.0746 2573.5304 49881.6000 2568.0746 2573.5304 BRACKET: 0.00161169 3.50772 -3454.53 -106.629 6648.4 ENERGY: 1951 316.0504 528.6740 509.3889 4.1574 -10023.9528 272.9455 13.6593 0.0000 0.0000 -8379.0774 0.0000 -8379.0774 -8379.0774 0.0000 2587.8174 2594.5970 49881.6000 2587.8174 2594.5970 BRACKET: 0.000644674 0.957452 -3454.53 -106.629 564.782 ENERGY: 1952 315.8276 528.6601 509.4153 4.1542 -10023.5912 272.7796 13.6520 0.0000 0.0000 -8379.1024 0.0000 -8379.1024 -8379.1024 0.0000 2587.2893 2595.8548 49881.6000 2587.2893 2595.8548 BRACKET: 0.000107446 0.0250113 -106.629 0.783576 564.782 ENERGY: 1953 315.8236 528.6599 509.4158 4.1542 -10023.5841 272.7766 13.6519 0.0000 0.0000 -8379.1021 0.0000 -8379.1021 -8379.1021 0.0000 2587.2795 2595.8819 49881.6000 2587.2795 2595.8819 BRACKET: 9.1966e-05 0.0250113 -9.95506 0.783576 564.782 ENERGY: 1954 315.8272 528.6601 509.4153 4.1542 -10023.5904 272.7793 13.6520 0.0000 0.0000 -8379.1023 0.0000 -8379.1023 -8379.1023 0.0000 2587.2892 2595.8584 49881.6000 2587.2892 2595.8584 BRACKET: 9.04181e-05 0.0250113 -0.28717 0.783576 564.782 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.660806 ENERGY: 1955 315.0532 528.9638 509.2078 4.1607 -10026.3082 273.3426 13.7063 0.0000 0.0000 -8381.8740 0.0000 -8381.8740 -8381.8740 0.0000 2581.4328 2589.8780 49881.6000 2581.4328 2589.8780 ENERGY: 1956 315.2129 529.6367 509.0573 4.1876 -10029.0696 274.1640 13.7609 0.0000 0.0000 -8383.0502 0.0000 -8383.0502 -8383.0502 0.0000 2569.0007 2587.0991 49881.6000 2569.0007 2587.0991 ENERGY: 1957 318.3516 532.0913 508.9283 4.3036 -10034.7155 276.6113 13.8712 0.0000 0.0000 -8380.5584 0.0000 -8380.5584 -8380.5584 0.0000 2515.2669 2582.0640 49881.6000 2515.2669 2582.0640 BRACKET: 0.00161971 2.49185 -3659.78 -692.116 5329.15 ENERGY: 1958 315.3827 529.8444 509.0307 4.1968 -10029.7126 274.3909 13.7735 0.0000 0.0000 -8383.0936 0.0000 -8383.0936 -8383.0936 0.0000 2565.1972 2586.9121 49881.6000 2565.1972 2586.9121 BRACKET: 0.00107981 2.53525 -692.116 -3.95999 5329.15 ENERGY: 1959 315.5467 530.0171 509.0124 4.2045 -10030.2076 274.5745 13.7832 0.0000 0.0000 -8383.0692 0.0000 -8383.0692 -8383.0692 0.0000 2562.0304 2586.8727 49881.6000 2562.0304 2586.8727 BRACKET: 0.000220091 0.0434057 -692.116 -3.95999 524.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 315.3978 529.8612 509.0288 4.1975 -10029.7621 274.4088 13.7745 0.0000 0.0000 -8383.0935 0.0000 -8383.0935 -8383.0935 0.0000 2564.8887 2586.9024 49881.6000 2564.8887 2586.9024 BRACKET: 0.000134119 0.0434057 -692.116 -3.95999 48.8732 ENERGY: 1961 315.3851 529.8471 509.0304 4.1969 -10029.7206 274.3937 13.7737 0.0000 0.0000 -8383.0937 0.0000 -8383.0937 -8383.0937 0.0000 2565.1476 2586.9102 49881.6000 2565.1476 2586.9102 BRACKET: 9.55239e-06 0.000127527 -3.95999 4.50462 48.8732 ENERGY: 1962 315.3848 529.8469 509.0304 4.1969 -10029.7198 274.3935 13.7737 0.0000 0.0000 -8383.0937 0.0000 -8383.0937 -8383.0937 0.0000 2565.1525 2586.9103 49881.6000 2565.1525 2586.9103 BRACKET: 1.53016e-06 5.50502e-05 -3.95999 3.6583 4.50462 ENERGY: 1963 315.3846 529.8466 509.0305 4.1969 -10029.7191 274.3932 13.7736 0.0000 0.0000 -8383.0937 0.0000 -8383.0937 -8383.0937 0.0000 2565.1570 2586.9104 49881.6000 2565.1570 2586.9104 BRACKET: 1.37715e-06 5.53525e-05 -3.95999 2.89658 3.6583 ENERGY: 1964 315.3844 529.8464 509.0305 4.1969 -10029.7184 274.3930 13.7736 0.0000 0.0000 -8383.0937 0.0000 -8383.0937 -8383.0937 0.0000 2565.1609 2586.9106 49881.6000 2565.1609 2586.9106 BRACKET: 1.23943e-06 6.08302e-05 -3.95999 2.21141 2.89658 ENERGY: 1965 315.3842 529.8462 509.0305 4.1969 -10029.7179 274.3927 13.7736 0.0000 0.0000 -8383.0937 0.0000 -8383.0937 -8383.0937 0.0000 2565.1645 2586.9106 49881.6000 2565.1645 2586.9106 BRACKET: 1.11549e-06 6.74282e-05 -3.95999 1.5944 2.21141 ENERGY: 1966 315.3841 529.8460 509.0305 4.1969 -10029.7173 274.3926 13.7736 0.0000 0.0000 -8383.0937 0.0000 -8383.0937 -8383.0937 0.0000 2565.1677 2586.9107 49881.6000 2565.1677 2586.9107 BRACKET: 2.11943e-07 1.79396e-05 1.03904 1.5944 2.21141 ENERGY: 1967 315.3842 529.8462 509.0305 4.1969 -10029.7178 274.3927 13.7736 0.0000 0.0000 -8383.0937 0.0000 -8383.0937 -8383.0937 0.0000 2565.1648 2586.9106 49881.6000 2565.1648 2586.9106 BRACKET: 1.21588e-07 1.13471e-05 1.53866 1.5944 2.21141 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.674638 ENERGY: 1968 315.4541 529.6109 508.8337 4.1488 -10032.7658 275.1825 13.8238 0.0000 0.0000 -8385.7119 0.0000 -8385.7119 -8385.7119 0.0000 2578.9920 2601.4839 49881.6000 2578.9920 2601.4839 ENERGY: 1969 316.7184 529.8010 508.6950 4.1159 -10035.8553 276.2330 13.8744 0.0000 0.0000 -8386.4176 0.0000 -8386.4176 -8386.4176 0.0000 2596.5524 2629.7390 49881.6000 2596.5524 2629.7390 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 322.8460 531.4558 508.5922 4.0962 -10042.1490 279.1521 13.9764 0.0000 0.0000 -8382.0303 0.0000 -8382.0303 -8382.0303 0.0000 2611.5514 2696.0203 49881.6000 2611.5514 2696.0203 BRACKET: 0.0015886 4.38726 -3140.8 484.777 7826.62 ENERGY: 1971 316.4807 529.7511 508.7101 4.1194 -10035.4406 276.0775 13.8676 0.0000 0.0000 -8386.4341 0.0000 -8386.4341 -8386.4341 0.0000 2594.5949 2625.7796 49881.6000 2594.5949 2625.7796 BRACKET: 0.000529532 0.722254 -3140.8 -0.205413 484.777 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.699294 ENERGY: 1972 316.2343 529.5925 508.5404 4.0738 -10038.3650 276.8602 13.9146 0.0000 0.0000 -8389.1493 0.0000 -8389.1493 -8389.1493 0.0000 2588.9307 2613.8868 49881.6000 2588.9307 2613.8868 ENERGY: 1973 317.0552 529.8462 508.4323 4.0484 -10041.3238 277.9140 13.9618 0.0000 0.0000 -8390.0659 0.0000 -8390.0659 -8390.0659 0.0000 2576.0281 2605.1817 49881.6000 2576.0281 2605.1817 ENERGY: 1974 321.9035 531.5943 508.4020 4.0579 -10047.3445 280.8782 14.0572 0.0000 0.0000 -8386.4514 0.0000 -8386.4514 -8386.4514 0.0000 2542.2543 2611.1329 49881.6000 2542.2543 2611.1329 BRACKET: 0.00154865 3.61443 -3518.7 -24.4518 7058.55 ENERGY: 1975 317.3475 529.9465 508.4181 4.0457 -10041.9193 278.1582 13.9713 0.0000 0.0000 -8390.0320 0.0000 -8390.0320 -8390.0320 0.0000 2586.1669 2617.4121 49881.6000 2586.1669 2617.4121 BRACKET: 0.00061946 0.916575 -3518.7 -24.4518 677.607 ENERGY: 1976 317.0825 529.8555 508.4308 4.0481 -10041.3833 277.9379 13.9627 0.0000 0.0000 -8390.0658 0.0000 -8390.0658 -8390.0658 0.0000 2589.2913 2618.6352 49881.6000 2589.2913 2618.6352 BRACKET: 0.000526541 0.916575 -3518.7 -24.4518 45.697 ENERGY: 1977 317.0658 529.8498 508.4317 4.0483 -10041.3468 277.9233 13.9622 0.0000 0.0000 -8390.0658 0.0000 -8390.0658 -8390.0658 0.0000 2589.4960 2618.7234 49881.6000 2589.4960 2618.7234 BRACKET: 0.000520241 0.916575 -3518.7 -24.4518 2.89365 ENERGY: 1978 317.0582 529.8472 508.4322 4.0484 -10041.3301 277.9165 13.9619 0.0000 0.0000 -8390.0658 0.0000 -8390.0658 -8390.0658 0.0000 2589.5888 2618.7629 49881.6000 2589.5888 2618.7629 BRACKET: 0.000517333 0.916575 -3518.7 -24.4518 -16.8631 ENERGY: 1979 317.0558 529.8464 508.4323 4.0484 -10041.3250 277.9145 13.9618 0.0000 0.0000 -8390.0659 0.0000 -8390.0659 -8390.0659 0.0000 2589.6170 2618.7746 49881.6000 2589.6170 2618.7746 BRACKET: 1.11678e-06 4.90153e-05 -24.4518 -22.9661 -16.8631 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 317.0562 529.8465 508.4323 4.0484 -10041.3257 277.9148 13.9618 0.0000 0.0000 -8390.0658 0.0000 -8390.0658 -8390.0658 0.0000 2589.6133 2618.7733 49881.6000 2589.6133 2618.7733 BRACKET: 3.51693e-07 5.66029e-05 -24.4518 -22.9661 -22.0608 ENERGY: 1981 317.0559 529.8464 508.4323 4.0484 -10041.3251 277.9145 13.9618 0.0000 0.0000 -8390.0659 0.0000 -8390.0659 -8390.0659 0.0000 2589.6166 2618.7744 49881.6000 2589.6166 2618.7744 BRACKET: 1.32989e-07 5.814e-05 -22.9661 -22.8755 -22.0608 ENERGY: 1982 317.0559 529.8464 508.4323 4.0484 -10041.3252 277.9145 13.9618 0.0000 0.0000 -8390.0659 0.0000 -8390.0659 -8390.0659 0.0000 2589.6162 2618.7742 49881.6000 2589.6162 2618.7742 BRACKET: 1.1969e-07 6.93471e-05 -22.8755 -22.7942 -22.0608 ENERGY: 1983 317.0559 529.8464 508.4323 4.0484 -10041.3252 277.9146 13.9618 0.0000 0.0000 -8390.0659 0.0000 -8390.0659 -8390.0659 0.0000 2589.6158 2618.7741 49881.6000 2589.6158 2618.7741 BRACKET: 2.27412e-08 1.23824e-05 -22.8755 -22.7942 -22.7211 ENERGY: 1984 317.0559 529.8464 508.4323 4.0484 -10041.3252 277.9145 13.9618 0.0000 0.0000 -8390.0659 0.0000 -8390.0659 -8390.0659 0.0000 2589.6162 2618.7742 49881.6000 2589.6162 2618.7742 BRACKET: 1.30463e-08 1.344e-05 -22.8755 -22.7942 -22.7869 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.600415 ENERGY: 1985 316.2949 529.4026 508.2460 4.0271 -10043.3245 278.6995 14.0132 0.0000 0.0000 -8392.6411 0.0000 -8392.6411 -8392.6411 0.0000 2588.7191 2607.5422 49881.6000 2588.7191 2607.5422 ENERGY: 1986 316.3826 529.3263 508.1138 4.0235 -10045.3534 279.7154 14.0648 0.0000 0.0000 -8393.7270 0.0000 -8393.7270 -8393.7270 0.0000 2581.5869 2599.0839 49881.6000 2581.5869 2599.0839 ENERGY: 1987 319.1097 530.2760 508.0126 4.0703 -10049.4719 282.4711 14.1691 0.0000 0.0000 -8391.3631 0.0000 -8391.3631 -8391.3631 0.0000 2548.9860 2590.8992 49881.6000 2548.9860 2590.8992 BRACKET: 0.00165954 2.36388 -3307.58 -597.034 4889.69 ENERGY: 1988 316.5147 529.3585 508.0922 4.0250 -10045.7978 279.9687 14.0762 0.0000 0.0000 -8393.7625 0.0000 -8393.7625 -8393.7625 0.0000 2579.2131 2597.6207 49881.6000 2579.2131 2597.6207 BRACKET: 0.00110636 2.39941 -597.034 -2.65324 4889.69 ENERGY: 1989 316.6525 529.3978 508.0764 4.0270 -10046.1630 280.1838 14.0854 0.0000 0.0000 -8393.7401 0.0000 -8393.7401 -8393.7401 0.0000 2577.0469 2596.5156 49881.6000 2577.0469 2596.5156 BRACKET: 0.00021937 0.0355322 -597.034 -2.65324 482.912 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 316.5272 529.3619 508.0905 4.0252 -10045.8343 279.9899 14.0771 0.0000 0.0000 -8393.7624 0.0000 -8393.7624 -8393.7624 0.0000 2579.0050 2597.5059 49881.6000 2579.0050 2597.5059 BRACKET: 0.00013067 0.0355322 -597.034 -2.65324 45.8683 ENERGY: 1991 316.5162 529.3589 508.0920 4.0251 -10045.8021 279.9712 14.0763 0.0000 0.0000 -8393.7625 0.0000 -8393.7625 -8393.7625 0.0000 2579.1885 2597.6071 49881.6000 2579.1885 2597.6071 BRACKET: 9.85545e-06 8.67069e-05 -2.65324 3.13326 45.8683 ENERGY: 1992 316.5158 529.3588 508.0920 4.0251 -10045.8010 279.9705 14.0762 0.0000 0.0000 -8393.7625 0.0000 -8393.7625 -8393.7625 0.0000 2579.1951 2597.6108 49881.6000 2579.1951 2597.6108 BRACKET: 8.99402e-06 8.67069e-05 1.58841 3.13326 45.8683 ENERGY: 1993 316.5161 529.3589 508.0920 4.0251 -10045.8019 279.9711 14.0763 0.0000 0.0000 -8393.7625 0.0000 -8393.7625 -8393.7625 0.0000 2579.1897 2597.6078 49881.6000 2579.1897 2597.6078 BRACKET: 3.13794e-07 4.8747e-06 1.58841 2.85238 3.13326 ENERGY: 1994 316.5161 529.3589 508.0920 4.0251 -10045.8018 279.9710 14.0763 0.0000 0.0000 -8393.7625 0.0000 -8393.7625 -8393.7625 0.0000 2579.1902 2597.6081 49881.6000 2579.1902 2597.6081 BRACKET: 8.26956e-08 3.94223e-06 2.72617 2.85238 3.13326 ENERGY: 1995 316.5161 529.3589 508.0920 4.0251 -10045.8019 279.9711 14.0763 0.0000 0.0000 -8393.7625 0.0000 -8393.7625 -8393.7625 0.0000 2579.1897 2597.6078 49881.6000 2579.1897 2597.6078 BRACKET: 2.56776e-08 6.64504e-06 2.72617 2.83984 2.85238 ENERGY: 1996 316.5161 529.3589 508.0920 4.0251 -10045.8019 279.9711 14.0763 0.0000 0.0000 -8393.7625 0.0000 -8393.7625 -8393.7625 0.0000 2579.1898 2597.6079 49881.6000 2579.1898 2597.6079 BRACKET: 4.87874e-09 8.06573e-06 2.82845 2.83984 2.85238 ENERGY: 1997 316.5161 529.3589 508.0920 4.0251 -10045.8019 279.9711 14.0763 0.0000 0.0000 -8393.7625 0.0000 -8393.7625 -8393.7625 0.0000 2579.1898 2597.6078 49881.6000 2579.1898 2597.6078 BRACKET: 2.79885e-09 3.40925e-06 2.83878 2.83984 2.85238 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.643281 ENERGY: 1998 316.0933 529.4106 507.8640 3.9742 -10048.2738 280.4750 14.1246 0.0000 0.0000 -8396.3321 0.0000 -8396.3321 -8396.3321 0.0000 2590.8175 2617.7509 49881.6000 2590.8175 2617.7509 ENERGY: 1999 316.6799 529.8116 507.6901 3.9404 -10050.7620 281.2235 14.1733 0.0000 0.0000 -8397.2431 0.0000 -8397.2431 -8397.2431 0.0000 2593.4167 2638.6051 49881.6000 2593.4167 2638.6051 TIMING: 2000 CPU: 613, 0.213867/step Wall: 613, 0.213867/step, 0 hours remaining, 26442 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 316.6799 529.8116 507.6901 3.9404 -10050.7620 281.2235 14.1733 0.0000 0.0000 -8397.2431 0.0000 -8397.2431 -8397.2431 0.0000 2593.4167 2638.6051 49881.6000 2593.4167 2638.6051 WRITING COORDINATES TO DCD FILE AT STEP 2000 TCL: Writing to files with basename min_all. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2000 WRITING COORDINATES TO OUTPUT FILE AT STEP 2000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 TCL: Running for 3000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 316.6799 529.8116 507.6901 3.9404 -10050.7620 281.2235 14.1733 0.0000 0.0000 -8397.2431 0.0000 -8386.1546 -8427.7366 0.0000 2624.3160 2638.8428 49881.6000 2624.3160 2638.8428 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 2010 346.3636 545.6026 507.8018 5.7882 -56850.8271 282.3516 14.2097 0.0000 237.1504 -54911.5591 18.0448 -54904.8369 -54924.7260 11.0011 2758.2216 2833.9487 49881.6000 2780.7072 2789.9496 ENERGY: 2020 370.1279 565.9671 507.9507 7.2401 -10041.0865 306.3666 14.2822 0.0000 400.7482 -7868.4038 30.4930 -7860.7629 -7879.1052 25.5655 3202.8559 3256.5532 49881.6000 3105.6055 3101.7785 ENERGY: 2030 397.6997 608.0146 509.8634 8.8470 -56838.2920 343.6498 14.3204 0.0000 541.5610 -54414.3363 41.2075 -54405.9636 -54423.3808 37.0652 3540.6334 3604.7729 49881.6000 3477.2503 3466.0631 ENERGY: 2040 403.4771 653.7316 512.9283 8.3878 -10028.6011 376.2798 14.1787 0.0000 661.7974 -7397.8203 50.3563 -7388.7614 -7404.0398 46.1444 4003.6426 3959.1045 49881.6000 3907.6323 3888.7928 ENERGY: 2050 426.1819 682.3713 522.4907 9.9920 -56806.3240 404.4104 14.0895 0.0000 766.4995 -53980.2886 58.3231 -53969.4308 -53988.6709 54.8365 3977.3378 3904.2000 49881.6000 3966.0541 3953.4135 ENERGY: 2060 449.0058 711.8292 525.5548 7.2301 -9978.7354 417.0178 14.2143 0.0000 878.4316 -6975.4518 66.8401 -6964.9856 -6978.7707 63.3185 4446.7992 4355.4532 49881.6000 4223.8898 4233.4863 ENERGY: 2070 443.6284 763.1318 526.9453 8.2849 -56742.7263 415.3499 14.3811 0.0000 985.0897 -53585.9152 74.9557 -53576.4530 -53583.0717 72.4428 4266.1959 4159.4377 49881.6000 4484.0831 4491.7087 ENERGY: 2080 452.8708 795.3245 539.4444 11.5053 -9908.2545 407.2781 14.4641 0.0000 1076.7939 -6610.5734 81.9335 -6599.2031 -6610.0713 78.7434 4453.3199 4344.2521 49881.6000 4412.6182 4397.1428 ENERGY: 2090 466.2334 823.5007 546.0885 10.5190 -56654.1066 398.9761 14.8143 0.0000 1148.7754 -53245.1991 87.4106 -53234.6620 -53239.4249 84.6827 4204.1410 4199.8556 49881.6000 4445.2115 4436.3723 Info: Initial time: 2 CPUs 0.0738281 s/step 0.854492 days/ns 30012 kB memory TIMING: 2100 CPU: 620.973, 0.0738281/step Wall: 620.973, 0.0738281/step, 0.0594727 hours remaining, 30012 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100 484.9603 842.7931 548.1387 15.0335 -9793.7800 374.2118 14.7963 0.0000 1234.3385 -6279.5077 93.9211 -6268.4565 -6272.6524 91.5125 4206.6598 4216.0066 49881.6000 4237.3155 4226.0828 WRITING COORDINATES TO DCD FILE AT STEP 2100 ENERGY: 2110 501.3409 871.3028 557.1433 14.6010 -56557.5946 371.1445 14.8134 0.0000 1282.9297 -52944.3189 97.6184 -52931.2416 -52941.0536 95.0425 4090.7689 4064.3098 49881.6000 4290.2203 4243.7158 ENERGY: 2120 515.0935 913.6502 559.0086 11.5417 -9725.8512 360.3202 15.0708 0.0000 1356.9266 -5994.2397 103.2489 -5982.5386 -5984.6879 100.8053 4356.0085 4142.4854 49881.6000 4237.0122 4244.7869 ENERGY: 2130 534.3848 952.9255 573.5660 14.5230 -56477.3622 349.3124 15.2293 0.0000 1387.0065 -52650.4148 105.5377 -52637.3105 -52642.5741 105.5267 3803.5126 3694.7968 49881.6000 3926.1898 3932.5057 ENERGY: 2140 549.5887 933.7655 577.7502 16.9018 -9650.7965 354.6193 15.1877 0.0000 1485.7721 -5717.2112 113.0528 -5703.0171 -5710.4615 109.7565 4469.2490 4441.8288 49881.6000 4160.1076 4177.2840 ENERGY: 2150 571.2982 983.6603 577.1305 18.4194 -56417.7691 340.4144 15.1378 0.0000 1510.9079 -52400.8006 114.9654 -52385.9909 -52393.9138 114.7434 3547.3122 3531.6420 49881.6000 3997.4152 3974.3118 ENERGY: 2160 566.1924 1011.1373 587.1145 16.9110 -9606.0318 328.0112 15.0732 0.0000 1596.7609 -5484.8313 121.4979 -5469.8533 -5476.3460 120.4200 4232.1816 4237.2065 49881.6000 3854.8995 3861.9049 ENERGY: 2170 562.8374 1042.3770 600.0574 19.4992 -56364.4230 329.7041 15.3047 0.0000 1625.0402 -52169.6029 123.6497 -52154.8472 -52158.6449 123.0278 4542.3509 4534.5987 49881.6000 4338.9769 4327.3487 ENERGY: 2180 575.9408 1035.1298 605.2516 18.0279 -9534.0961 321.7663 15.4306 0.0000 1679.4702 -5283.0790 127.7913 -5267.3428 -5273.2124 126.0584 4172.3305 4122.8057 49881.6000 4421.1015 4398.7802 ENERGY: 2190 593.5425 1066.3579 607.5394 20.1418 -56299.5821 305.0451 15.4357 0.0000 1711.5025 -51980.0172 130.2287 -51965.8681 -51963.1706 128.0881 3494.5756 3334.2871 49881.6000 3560.6765 3565.9408 Info: Initial time: 2 CPUs 0.106445 s/step 1.23201 days/ns 30111 kB memory TIMING: 2200 CPU: 631.617, 0.106445/step Wall: 631.617, 0.106445/step, 0.0827908 hours remaining, 30111 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200 593.7928 1077.6133 610.8164 20.3058 -9474.2078 282.3108 15.2683 0.0000 1765.1892 -5108.9112 134.3137 -5093.1090 -5095.5382 131.9918 4283.4442 4027.6044 49881.6000 3844.0135 3852.3207 WRITING COORDINATES TO DCD FILE AT STEP 2200 ENERGY: 2210 601.6985 1072.9612 610.3453 12.3910 -56258.9339 314.8218 15.4102 0.0000 1815.7680 -51815.5381 138.1622 -51798.8138 -51803.2452 136.4634 4400.4381 4340.0825 49881.6000 4184.0643 4221.9332 ENERGY: 2220 630.5994 1083.7346 624.7611 19.5714 -9450.0802 316.5376 15.7199 0.0000 1828.4494 -4930.7069 139.1272 -4914.3621 -4915.7933 138.4087 4199.2839 4095.8638 49881.6000 4260.3664 4249.8105 ENERGY: 2230 631.1794 1128.4391 615.8652 14.7388 -56239.5618 319.7716 15.7493 0.0000 1855.7047 -51658.1136 141.2010 -51642.6115 -51639.0354 140.6836 4141.6313 4196.9526 49881.6000 3995.3507 3995.7562 ENERGY: 2240 627.2843 1149.3053 620.5932 21.8048 -9416.7468 300.8794 15.9184 0.0000 1890.5331 -4790.4282 143.8511 -4773.1624 -4775.1354 142.5949 4722.9933 4745.7830 49881.6000 4630.9116 4611.9259 ENERGY: 2250 638.6240 1126.1942 624.7293 16.2294 -56201.6588 277.4220 15.8240 0.0000 1973.7566 -51528.8792 150.1836 -51513.2543 -51507.5787 146.4165 4094.1839 4155.2736 49881.6000 4380.3680 4354.9270 ENERGY: 2260 675.7253 1150.9873 620.9877 17.3259 -9368.4949 251.7525 16.1119 0.0000 2012.2435 -4623.3608 153.1121 -4605.5221 -4607.8404 151.7483 3738.4147 3670.0750 49881.6000 3698.5167 3671.9795 ENERGY: 2270 647.0532 1197.5856 605.8033 26.2357 -56148.6237 248.6852 16.3607 0.0000 2048.3699 -51358.5301 155.8610 -51339.5077 -51345.5993 156.6013 5147.8941 4875.1283 49881.6000 4445.2938 4413.7965 ENERGY: 2280 649.1190 1181.8824 613.7281 19.9503 -9349.4841 266.1798 16.4609 0.0000 2108.1864 -4493.9772 160.4124 -4477.6497 -4471.7840 157.3771 4164.2778 3749.0318 49881.6000 4512.8965 4516.0168 ENERGY: 2290 684.9851 1164.0720 627.3981 18.6825 -56151.3212 296.0573 16.7141 0.0000 2129.6876 -51213.7245 162.0485 -51197.0636 -51191.0333 160.6423 4209.1580 3647.5463 49881.6000 3756.2252 3774.5415 Info: Initial time: 2 CPUs 0.0899609 s/step 1.04121 days/ns 30109 kB memory TIMING: 2300 CPU: 640.613, 0.0899609/step Wall: 640.613, 0.0899609/step, 0.0674707 hours remaining, 30109 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300 685.8085 1219.4247 630.0531 20.6192 -9351.5418 304.5398 16.7191 0.0000 2147.2950 -4327.0824 163.3882 -4308.4201 -4309.4976 162.9111 4592.0615 4109.6731 49881.6000 4136.9221 4144.8583 WRITING COORDINATES TO DCD FILE AT STEP 2300 ENERGY: 2310 690.3668 1214.3866 634.0512 22.0461 -56142.2866 295.6485 16.6771 0.0000 2187.0825 -51082.0279 166.4157 -51064.1369 -51060.8867 165.1084 4799.3324 4384.5130 49881.6000 4672.7050 4705.4292 ENERGY: 2320 692.9769 1231.9911 628.4195 26.5802 -9315.0082 267.2087 16.5862 0.0000 2191.5775 -4259.6681 166.7577 -4240.0350 -4241.8099 168.3866 4157.9719 3807.7439 49881.6000 4230.9672 4195.1643 ENERGY: 2330 701.8718 1225.4984 624.7878 20.1654 -56068.6849 258.5586 17.0082 0.0000 2198.8191 -51021.9757 167.3087 -51002.0281 -51003.7907 166.7903 4285.7292 3992.8572 49881.6000 4310.1064 4309.4711 ENERGY: 2340 682.4560 1271.1489 628.5017 20.3863 -9249.1598 247.9030 17.2231 0.0000 2237.0178 -4144.5230 170.2153 -4126.0860 -4121.1913 169.6462 3994.8195 3581.6944 49881.6000 3810.2702 3770.7125 ENERGY: 2350 693.0709 1261.9083 633.4264 22.7275 -56021.8811 239.7720 17.3696 0.0000 2274.9844 -50878.6220 173.1041 -50859.3648 -50856.6228 171.7013 4713.4654 4315.9354 49881.6000 4432.1766 4440.1112 ENERGY: 2360 705.0877 1246.6481 637.0786 23.9175 -9216.1632 256.0059 17.5853 0.0000 2258.5439 -4071.2961 171.8532 -4049.7360 -4054.8404 172.2521 4477.0910 3879.9956 49881.6000 4518.6161 4505.9791 ENERGY: 2370 731.7525 1256.6841 640.6763 22.9546 -56036.2997 280.3625 17.7069 0.0000 2269.7786 -50816.3842 172.7080 -50794.5726 -50799.5418 173.0081 4059.6193 3489.1808 49881.6000 3936.6746 3954.1553 ENERGY: 2380 702.5021 1292.2376 638.8010 18.1025 -9265.6626 335.1325 17.8065 0.0000 2303.4617 -3957.6188 175.2710 -3938.0271 -3933.6432 172.7053 5681.3841 5073.2811 49881.6000 4470.1533 4517.3800 ENERGY: 2390 719.0830 1299.1117 634.8522 25.0769 -56078.2126 349.0407 17.7543 0.0000 2336.5654 -50696.7285 177.7898 -50675.4135 -50677.2229 176.8822 5749.2319 5286.6160 49881.6000 5690.3751 5701.4580 Info: Benchmark time: 2 CPUs 0.129531 s/step 1.4992 days/ns 30301 kB memory TIMING: 2400 CPU: 653.566, 0.129531/step Wall: 653.566, 0.129531/step, 0.0935503 hours remaining, 30301 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 731.5426 1287.3349 630.8941 26.5508 -9263.1293 352.9349 17.7884 0.0000 2388.0161 -3828.0675 181.7048 -3808.0383 -3803.9484 180.3169 5236.1892 4935.1116 49881.6000 5030.0426 5062.4330 WRITING COORDINATES TO DCD FILE AT STEP 2400 ENERGY: 2410 722.2179 1291.6348 649.1299 20.2558 -56051.1713 352.7029 17.6118 0.0000 2421.6033 -50576.0148 184.2604 -50553.2875 -50558.4332 183.1434 5593.8155 5412.5148 49881.6000 5403.5131 5351.7479 ENERGY: 2420 726.0142 1300.7695 659.7199 19.3966 -9216.7086 330.2499 17.6248 0.0000 2437.1499 -3725.7837 185.4434 -3703.0082 -3707.0813 183.7805 5454.3283 5339.2967 49881.6000 5381.0947 5380.7962 ENERGY: 2430 745.4056 1341.5665 673.8062 22.0432 -55970.1316 283.2723 17.6326 0.0000 2384.6067 -50501.7987 181.4453 -50478.3637 -50483.7896 183.5674 5072.2259 4835.4775 49881.6000 5361.6711 5317.2121 ENERGY: 2440 727.1192 1320.8399 673.6155 21.4114 -9158.6038 253.6038 17.4158 0.0000 2476.8403 -3667.7580 188.4634 -3645.3546 -3645.9365 186.4106 4690.2480 4300.6747 49881.6000 4783.6161 4762.8400 ENERGY: 2450 742.7944 1328.6727 668.6077 20.0373 -55940.8244 268.2823 17.3578 0.0000 2475.4817 -50419.5906 188.3600 -50396.6781 -50398.6542 189.5545 4937.2389 4424.1599 49881.6000 4721.0823 4749.9724 ENERGY: 2460 755.6102 1341.1431 670.3037 26.7383 -9168.3281 278.9255 17.3324 0.0000 2486.1227 -3592.1521 189.1697 -3569.3569 -3570.5832 188.3702 4394.7702 3810.0075 49881.6000 4610.6192 4602.9531 ENERGY: 2470 778.4963 1356.9351 673.4758 25.4617 -55977.9633 281.8694 17.3047 0.0000 2536.6378 -50307.7825 193.0134 -50285.9395 -50283.1606 192.1886 4747.3344 4282.9862 49881.6000 4324.0468 4357.5728 ENERGY: 2480 772.3076 1322.2075 673.3390 20.6078 -9176.8466 304.2112 17.5255 0.0000 2596.3169 -3470.3312 197.5544 -3445.9820 -3451.9507 195.7921 5827.9380 5241.2862 49881.6000 5557.2197 5516.8255 ENERGY: 2490 759.9093 1366.5588 670.2713 19.1469 -55953.9187 308.8267 17.7947 0.0000 2577.7123 -50233.6988 196.1388 -50211.2670 -50208.5775 195.7514 4916.4846 4284.7652 49881.6000 4917.8034 4918.0525 Info: Benchmark time: 2 CPUs 0.0848437 s/step 0.981988 days/ns 30188 kB memory TIMING: 2500 CPU: 662.051, 0.0848437/step Wall: 662.051, 0.0848437/step, 0.0589193 hours remaining, 30188 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 778.0224 1317.0308 677.4925 23.7335 -9145.5815 291.5013 17.6907 0.0000 2615.5372 -3424.5732 199.0169 -3402.8889 -3396.2876 196.2761 5405.9257 4610.6701 49881.6000 4533.3038 4555.4944 WRITING COORDINATES TO DCD FILE AT STEP 2500 ENERGY: 2510 774.8312 1336.2631 691.6162 26.9479 -55934.5008 298.1013 17.8264 0.0000 2614.1144 -50174.8002 198.9086 -50149.9026 -50154.7687 199.5286 5768.7794 5091.6500 49881.6000 5051.6040 5057.7412 ENERGY: 2520 782.3857 1365.1263 676.9238 23.8842 -9111.3135 282.2644 18.1871 0.0000 2613.5442 -3348.9978 198.8652 -3325.7344 -3323.6962 198.7151 5666.9662 4932.8170 49881.6000 5318.8759 5331.1747 ENERGY: 2530 787.4142 1367.8266 647.6440 21.7013 -55908.4326 280.6365 18.6177 0.0000 2687.1321 -50097.4602 204.4646 -50074.4813 -50070.4620 202.6281 4914.2631 4169.2316 49881.6000 4769.1723 4754.2197 ENERGY: 2540 792.5612 1352.1897 658.8937 24.0635 -9098.5430 283.2473 18.6835 0.0000 2707.4484 -3261.4557 206.0104 -3235.9994 -3240.8512 204.7623 5535.1427 4819.6956 49881.6000 4871.3197 4873.2052 ENERGY: 2550 794.2366 1384.5674 658.3639 23.9680 -55878.8203 265.3176 19.0078 0.0000 2708.1541 -50025.2049 206.0641 -50000.0296 -50002.3701 206.4693 5724.1599 4991.3992 49881.6000 5532.6064 5509.9879 ENERGY: 2560 824.2930 1388.0750 655.9535 20.8296 -9075.1895 295.1221 19.5049 0.0000 2667.6450 -3203.7664 202.9818 -3177.4896 -3182.9888 203.8673 5314.9521 4535.8209 49881.6000 4992.4843 4976.9945 ENERGY: 2570 824.2157 1412.2913 658.9691 22.7755 -55890.7754 278.1339 19.7994 0.0000 2733.2686 -49941.3220 207.9751 -49917.1803 -49913.2545 207.7246 5237.3120 4450.4904 49881.6000 4834.3047 4873.2955 ENERGY: 2580 815.8628 1404.5697 671.3211 26.1859 -9064.3561 280.7374 19.9497 0.0000 2758.9890 -3086.7404 209.9322 -3061.5666 -3061.7474 211.1516 5839.0692 5195.7398 49881.6000 4976.1448 5001.4516 ENERGY: 2590 817.0737 1400.0099 679.8294 23.2808 -55843.4572 278.5803 20.3231 0.0000 2764.6087 -49859.7515 210.3598 -49832.5447 -49840.0796 210.8224 5747.9190 5369.1691 49881.6000 5343.6009 5376.8138 Info: Benchmark time: 2 CPUs 0.098125 s/step 1.13571 days/ns 30334 kB memory TIMING: 2600 CPU: 671.863, 0.098125/step Wall: 671.863, 0.098125/step, 0.0654167 hours remaining, 30334 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600 830.4864 1398.8436 699.7830 23.6289 -9049.1163 263.6167 20.4238 0.0000 2770.7293 -3041.6045 210.8255 -3015.6934 -3017.0700 210.2427 5544.3103 5205.6394 49881.6000 5187.6197 5145.3906 WRITING COORDINATES TO DCD FILE AT STEP 2600 ENERGY: 2610 848.9795 1400.8267 695.5726 25.1634 -55867.5214 281.0548 20.7883 0.0000 2797.8311 -49797.3049 212.8877 -49773.7148 -49765.1992 212.9745 4487.1121 4227.2176 49881.6000 4614.4277 4611.5857 ENERGY: 2620 835.7246 1412.8362 693.6376 27.0244 -9046.1909 274.8056 21.3061 0.0000 2813.6717 -2967.1848 214.0930 -2942.0764 -2939.0677 212.8395 5425.4162 5039.3107 49881.6000 4637.8454 4618.4587 ENERGY: 2630 861.7963 1411.2730 685.2212 22.0273 -55809.4027 238.1673 21.4306 0.0000 2834.2930 -49735.1940 215.6621 -49707.7727 -49713.0044 214.4676 5267.9343 4912.0822 49881.6000 5357.3781 5340.2843 ENERGY: 2640 858.1829 1438.5608 692.1071 25.7850 -9034.7898 247.5872 21.3947 0.0000 2846.7178 -2904.4542 216.6075 -2878.5805 -2877.1645 217.3564 5194.5124 4635.6580 49881.6000 4951.4132 4965.9908 ENERGY: 2650 835.6228 1456.6500 690.6532 23.0395 -55809.1605 267.0480 21.9079 0.0000 2863.1030 -49651.1361 217.8542 -49623.7192 -49628.1196 217.0461 5626.9188 4935.2646 49881.6000 4978.1613 4991.5766 ENERGY: 2660 875.6044 1447.3490 687.7183 22.7120 -8969.4063 243.8777 22.2580 0.0000 2888.9445 -2780.9423 219.8205 -2753.8975 -2756.6106 220.3026 5884.0169 5194.4728 49881.6000 5442.1784 5492.0556 ENERGY: 2670 893.5514 1437.4277 683.1855 38.9375 -55757.2488 226.1246 22.2103 0.0000 2877.5331 -49578.2788 218.9522 -49550.7393 -49554.2878 220.1372 4730.8330 4163.1066 49881.6000 4704.2045 4722.5514 ENERGY: 2680 883.9478 1408.3169 686.1053 27.6509 -8954.6796 213.6968 22.5297 0.0000 2943.2252 -2769.2069 223.9508 -2740.2868 -2748.2051 223.4490 5181.9763 4803.9323 49881.6000 4445.7817 4473.3151 ENERGY: 2690 861.0727 1477.5427 693.2339 27.8757 -55717.3982 206.9171 22.2335 0.0000 2876.6232 -49551.8995 218.8830 -49523.9943 -49526.7054 221.7262 5645.7760 5299.6046 49881.6000 5187.5524 5187.8225 TIMING: 2700 CPU: 680.836, 0.0897266/step Wall: 680.836, 0.0897266/step, 0.0573253 hours remaining, 30266 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700 891.5580 1481.2826 680.4767 27.0650 -8920.0976 208.7703 22.2805 0.0000 2886.0025 -2722.6620 219.5967 -2693.8709 -2699.2959 220.4343 4684.3226 4300.8591 49881.6000 4957.4732 4940.7469 WRITING COORDINATES TO DCD FILE AT STEP 2700 ENERGY: 2710 902.7851 1429.7023 671.7710 23.3692 -55693.7865 204.7478 22.5600 0.0000 2952.0652 -49486.7859 224.6234 -49460.4676 -49455.5952 225.1889 4500.2883 3992.1307 49881.6000 4013.8625 4014.3602 ENERGY: 2720 884.6888 1505.0305 682.5452 24.4751 -8890.3465 183.5444 22.6666 0.0000 2908.6123 -2678.7837 221.3170 -2652.3609 -2647.4776 223.2852 5052.2226 4366.4808 49881.6000 4548.7455 4531.5399 ENERGY: 2730 915.3424 1458.8057 684.5153 25.7076 -55690.8589 186.1078 22.6976 0.0000 2958.1534 -49439.5291 225.0866 -49412.0563 -49411.0274 227.1466 4835.3194 4132.1265 49881.6000 4599.9333 4620.4771 ENERGY: 2740 887.9007 1430.9941 683.6854 27.4939 -8839.3306 153.6271 23.0660 0.0000 3024.2462 -2608.3171 230.1157 -2579.6166 -2582.6540 226.7936 4733.6491 3931.5380 49881.6000 4504.7799 4468.4994 ENERGY: 2750 909.5690 1463.5869 681.5103 29.1222 -55647.5417 173.7180 23.0973 0.0000 2990.8784 -49376.0597 227.5767 -49347.3190 -49350.1491 227.3457 4924.7290 4013.3450 49881.6000 4274.0070 4271.5274 ENERGY: 2760 862.2241 1520.4619 675.8533 26.2572 -8837.7039 170.3209 22.5348 0.0000 3017.8310 -2542.2207 229.6275 -2514.2592 -2513.7232 228.7067 5563.4299 4400.4634 49881.6000 4853.9693 4890.4404 ENERGY: 2770 880.3121 1477.5937 670.4228 24.1930 -55625.8010 179.3941 22.8483 0.0000 3054.3147 -49316.7222 232.4036 -49290.2163 -49283.8364 229.7300 5195.7543 4252.7558 49881.6000 4612.0320 4617.2698 ENERGY: 2780 887.6453 1485.0855 677.1598 25.5590 -8827.6283 151.6505 22.9665 0.0000 3082.7595 -2494.8022 234.5680 -2466.8433 -2465.8206 233.2685 5811.5339 5047.0713 49881.6000 5073.8144 5119.7079 ENERGY: 2790 891.6116 1491.1487 670.2934 26.0628 -55621.8916 156.2217 22.6058 0.0000 3096.5241 -49267.4236 235.6153 -49237.8637 -49242.3093 233.3070 4707.5203 4136.5755 49881.6000 4697.1484 4648.7317 TIMING: 2800 CPU: 693.578, 0.127422/step Wall: 693.578, 0.127422/step, 0.0778689 hours remaining, 30395 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 923.7149 1500.4990 669.2811 27.1698 -8830.7931 154.6249 22.3794 0.0000 3111.3926 -2421.7314 236.7466 -2392.7681 -2394.1638 234.9563 4765.5639 4272.6675 49881.6000 4109.3821 4080.9227 WRITING COORDINATES TO DCD FILE AT STEP 2800 ENERGY: 2810 898.2195 1502.5681 674.6390 32.0769 -55630.5763 160.1943 22.4738 0.0000 3113.0503 -49227.3545 236.8728 -49198.8321 -49197.4393 236.2728 4838.9330 4333.8120 49881.6000 4402.3767 4341.4404 ENERGY: 2820 913.9371 1478.1127 678.3023 30.3367 -8830.8562 201.4133 22.3398 0.0000 3118.3435 -2388.0707 237.2755 -2359.2415 -2358.8549 236.1143 5613.1626 4961.5566 49881.6000 4550.8553 4532.2193 ENERGY: 2830 904.6267 1557.5882 688.7236 23.8771 -55639.5735 184.4527 22.2152 0.0000 3093.7191 -49164.3708 235.4019 -49134.9724 -49136.4620 235.7636 5768.5867 4703.7292 49881.6000 5104.3314 5080.9322 ENERGY: 2840 941.5930 1530.9374 668.0907 24.2677 -8822.3424 191.4887 22.3769 0.0000 3115.3206 -2328.2675 237.0455 -2299.2831 -2299.1410 238.7842 5419.1184 4294.2316 49881.6000 4847.1252 4908.2305 ENERGY: 2850 954.3983 1540.7531 671.8718 29.1845 -55595.7579 218.6207 22.3527 0.0000 3097.4431 -49061.1335 235.6852 -49030.5412 -49035.9859 236.2413 5835.8429 4757.9818 49881.6000 4807.3836 4870.1490 ENERGY: 2860 933.8943 1540.2774 681.6099 23.4523 -8832.4694 239.1121 22.0093 0.0000 3132.0398 -2260.0742 238.3177 -2228.6254 -2236.1456 239.1472 6380.4709 5582.0895 49881.6000 5617.4829 5643.8963 ENERGY: 2870 913.2434 1531.2997 680.3505 27.6470 -55585.4635 226.7458 22.2979 0.0000 3165.0127 -49018.8665 240.8266 -48988.5754 -48990.6000 239.3597 5893.3648 5291.0643 49881.6000 5558.8100 5567.7133 ENERGY: 2880 944.3253 1542.3009 682.7642 33.5947 -8782.3542 208.4679 22.5980 0.0000 3129.5421 -2218.7611 238.1277 -2187.5646 -2192.4867 238.6605 5905.2189 5262.4326 49881.6000 5593.7159 5497.1487 ENERGY: 2890 938.7669 1561.4441 670.1471 23.1157 -55535.9973 175.7739 22.6109 0.0000 3152.8064 -48991.3324 239.8978 -48961.2330 -48960.7009 239.0834 5101.7557 4414.3621 49881.6000 4877.9823 4863.4239 TIMING: 2900 CPU: 704, 0.104219/step Wall: 704, 0.104219/step, 0.0607943 hours remaining, 30319 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900 933.6560 1560.1629 678.5722 26.4302 -8718.1416 134.1325 23.0144 0.0000 3182.6059 -2179.5676 242.1653 -2147.0013 -2155.8458 244.3541 5360.4380 4289.1653 49881.6000 4651.9522 4583.6945 WRITING COORDINATES TO DCD FILE AT STEP 2900 ENERGY: 2910 953.8774 1535.4021 687.7179 29.0165 -55511.8535 126.9638 22.9971 0.0000 3188.3522 -48967.5265 242.6025 -48936.9923 -48937.2451 242.1530 5069.0460 3780.5824 49881.6000 4409.9408 4428.3540 ENERGY: 2920 950.8757 1523.4591 701.1759 24.0563 -8722.5459 136.6622 22.8350 0.0000 3195.6672 -2167.8146 243.1591 -2138.0010 -2135.1610 242.4965 5127.7063 3692.8818 49881.6000 4045.7837 4085.0421 ENERGY: 2930 932.8489 1474.1612 705.7837 30.1543 -55470.6105 157.3905 22.9371 0.0000 3203.2027 -48944.1322 243.7325 -48913.4062 -48913.3009 239.9131 5285.6874 3973.0942 49881.6000 4272.2894 4295.8518 ENERGY: 2940 944.5979 1541.9594 690.4948 23.5097 -8676.0766 154.2735 22.9795 0.0000 3125.4376 -2172.8241 237.8153 -2140.5668 -2145.8371 239.6708 5227.0294 4094.1944 49881.6000 4175.1372 4228.9233 ENERGY: 2950 930.7853 1519.8245 681.6699 25.6003 -55539.3735 151.9096 22.8672 0.0000 3250.2881 -48956.4287 247.3152 -48927.2876 -48920.3211 244.3916 5576.5224 4781.3333 49881.6000 4844.1363 4850.1301 ENERGY: 2960 955.0414 1500.9382 691.3774 26.9898 -8747.6162 151.2896 22.7018 0.0000 3240.1504 -2159.1277 246.5439 -2126.2599 -2133.8195 245.4180 4778.3114 4390.6912 49881.6000 4623.0071 4622.3400 ENERGY: 2970 932.8280 1550.2954 686.5093 25.6670 -55502.2758 155.9257 23.1486 0.0000 3189.9866 -48937.9152 242.7269 -48908.4549 -48902.0854 243.4182 4767.5798 4380.5046 49881.6000 4287.2782 4184.7463 ENERGY: 2980 986.0666 1543.0434 692.0016 22.2118 -8756.6999 164.8126 23.2993 0.0000 3206.5603 -2118.7043 243.9880 -2087.1632 -2089.3260 243.0185 5342.8110 4841.8210 49881.6000 4542.7292 4463.5980 ENERGY: 2990 979.2760 1556.6042 685.8613 22.9785 -55571.3106 171.3172 23.1680 0.0000 3207.7745 -48924.3308 244.0804 -48892.9703 -48893.8935 244.2148 4859.2463 3863.5951 49881.6000 4587.7028 4561.7656 TIMING: 3000 CPU: 711.266, 0.0726563/step Wall: 711.266, 0.0726563/step, 0.0403646 hours remaining, 30472 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 946.3733 1569.3358 682.5986 25.1078 -8768.4625 158.4925 23.1998 0.0000 3260.5981 -2102.7567 248.0997 -2070.7011 -2073.6246 246.4989 5334.4775 3930.8399 49881.6000 4158.7264 4182.3611 WRITING COORDINATES TO DCD FILE AT STEP 3000 ENERGY: 3010 965.9812 1561.8926 680.4488 23.2112 -55545.7744 175.2613 22.9753 0.0000 3250.6706 -48865.3333 247.3443 -48833.3983 -48835.8775 246.5434 5757.2455 4345.0822 49881.6000 4831.3913 4940.0481 ENERGY: 3020 981.8651 1597.9722 685.4815 23.2480 -8738.9355 147.6950 23.1449 0.0000 3246.8991 -2032.6297 247.0574 -2001.4400 -2000.6695 247.9146 5001.0577 3744.9008 49881.6000 4527.5630 4569.0113 ENERGY: 3030 1004.0014 1576.2937 673.0993 30.2005 -55511.7362 152.6236 23.3601 0.0000 3257.5579 -48794.5996 247.8684 -48762.0952 -48765.7408 246.0018 4753.4008 4035.8355 49881.6000 4151.3165 4200.6762 ENERGY: 3040 977.0716 1625.8189 675.8997 23.3594 -8718.5440 139.4799 23.8141 0.0000 3245.0387 -2008.0619 246.9158 -1975.0537 -1980.0514 250.1409 5053.3703 4595.2512 49881.6000 4542.1509 4536.0228 ENERGY: 3050 988.1806 1585.4568 673.4437 22.3467 -55454.9476 108.2711 24.0707 0.0000 3260.7444 -48792.4338 248.1109 -48760.4341 -48760.8202 247.6668 4572.4194 4278.7193 49881.6000 4292.7619 4220.2423 ENERGY: 3060 978.8123 1581.9902 675.2908 24.4584 -8632.9885 106.7123 23.8862 0.0000 3260.7186 -1981.1197 248.1089 -1948.4999 -1950.7188 247.0742 4916.0755 4403.3009 49881.6000 3934.0374 3908.9869 ENERGY: 3070 983.5187 1605.4187 690.8952 21.2870 -55450.9826 114.8807 24.4997 0.0000 3258.9201 -48751.5626 247.9721 -48718.5809 -48721.5224 247.0195 4735.7430 3801.6171 49881.6000 4237.1728 4174.3470 ENERGY: 3080 1006.8028 1585.7406 692.9436 21.3394 -8690.2873 138.6247 24.9549 0.0000 3259.8864 -1959.9948 248.0456 -1926.9112 -1930.0924 250.2559 4244.6216 3000.3087 49881.6000 3466.4883 3505.6183 ENERGY: 3090 983.8272 1557.9156 707.0307 27.7006 -55482.1810 130.0004 24.8877 0.0000 3321.2634 -48729.5553 252.7158 -48696.7616 -48699.0276 252.2620 5271.2756 4016.6209 49881.6000 4095.9559 4138.7157 TIMING: 3100 CPU: 720.691, 0.0942578/step Wall: 720.691, 0.0942578/step, 0.0497472 hours remaining, 30416 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100 973.2495 1512.5526 694.9313 21.9576 -8681.9531 142.8302 24.6814 0.0000 3380.2235 -1931.5271 257.2021 -1898.1316 -1902.1306 252.1561 5291.1938 4201.7923 49881.6000 4780.8774 4823.5225 WRITING COORDINATES TO DCD FILE AT STEP 3100 ENERGY: 3110 1008.9653 1590.5834 692.2192 23.4256 -55510.7517 145.0800 24.5329 0.0000 3295.5020 -48730.4431 250.7556 -48696.7850 -48700.7263 251.8490 4544.5290 3538.0305 49881.6000 4384.2242 4407.5252 ENERGY: 3120 1011.3529 1599.5097 678.6060 22.1084 -8737.4113 173.9011 24.7127 0.0000 3327.4283 -1899.7920 253.1849 -1865.4389 -1871.5921 253.3274 4925.8628 4112.6111 49881.6000 4254.4963 4268.4072 ENERGY: 3130 1026.0715 1570.0505 691.7858 27.5131 -55519.3496 169.6374 24.3451 0.0000 3337.0819 -48672.8643 253.9194 -48641.6923 -48634.4391 255.4436 4752.6479 4255.4423 49881.6000 4626.7706 4655.2554 ENERGY: 3140 1017.3758 1581.0360 694.7219 21.0821 -8737.3931 190.6564 24.3420 0.0000 3344.2611 -1863.9178 254.4657 -1829.7247 -1833.6967 255.1684 4194.6785 3677.1778 49881.6000 4102.5218 4042.2675 ENERGY: 3150 1016.3030 1573.9589 698.7206 23.3925 -55561.2153 201.6962 24.3335 0.0000 3369.6918 -48653.1187 256.4007 -48619.1860 -48621.0346 255.0549 5224.0122 4602.0186 49881.6000 4376.5599 4351.4329 ENERGY: 3160 1025.3803 1549.1657 711.2220 21.8021 -8766.6095 202.8891 24.3399 0.0000 3390.3081 -1841.5022 257.9694 -1808.5814 -1806.0015 256.6013 5517.7879 4625.0183 49881.6000 5133.7895 5108.6230 ENERGY: 3170 1024.0280 1541.6473 697.3706 23.7972 -55578.1264 193.1529 24.0607 0.0000 3466.3841 -48607.6856 263.7580 -48574.3524 -48573.0492 259.6166 5093.1803 4066.6459 49881.6000 4611.6030 4606.8893 ENERGY: 3180 1027.6773 1575.8298 706.0597 26.6749 -8783.6406 207.4024 23.8291 0.0000 3402.4286 -1813.7389 258.8917 -1779.4590 -1781.4572 259.0714 5738.5682 4448.9108 49881.6000 4867.7601 4887.7451 ENERGY: 3190 1027.7191 1610.4232 707.7386 16.5223 -55581.6653 227.3299 23.7058 0.0000 3338.0129 -48630.2134 253.9902 -48596.1943 -48595.8163 255.9158 5325.0243 3954.6817 49881.6000 5073.6860 5116.1358 TIMING: 3200 CPU: 729.207, 0.0851563/step Wall: 729.207, 0.0851563/step, 0.0425781 hours remaining, 30563 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 1036.9390 1561.8284 691.4487 22.2608 -8755.3181 219.5748 23.6618 0.0000 3374.2842 -1825.3205 256.7501 -1792.2192 -1788.0766 257.0964 4955.9928 3917.4139 49881.6000 4504.5071 4599.3660 WRITING COORDINATES TO DCD FILE AT STEP 3200 ENERGY: 3210 1036.9223 1594.5729 695.7921 19.0409 -55534.9188 181.1479 23.4211 0.0000 3394.1244 -48589.8973 258.2598 -48554.8556 -48558.9442 258.9130 5156.8296 4611.6766 49881.6000 4825.9761 4852.0453 ENERGY: 3220 1034.6956 1579.3932 694.4262 35.8636 -8692.6939 167.2193 23.3965 0.0000 3361.3146 -1796.3850 255.7633 -1760.4863 -1767.1248 258.0709 5034.3756 4729.2757 49881.6000 4930.0058 4900.3569 ENERGY: 3230 1066.8045 1602.7102 695.1577 20.9763 -55509.8737 163.7171 23.6149 0.0000 3369.0377 -48567.8554 256.3509 -48532.5132 -48536.5580 257.0773 5301.6975 5158.9626 49881.6000 4751.4765 4749.9716 ENERGY: 3240 1062.4159 1578.9314 693.9131 23.4686 -8690.5954 167.3533 23.4654 0.0000 3367.4221 -1773.6256 256.2280 -1737.0624 -1744.9633 257.5267 6029.7630 5774.8157 49881.6000 5177.8648 5074.1221 ENERGY: 3250 1030.6746 1598.2988 691.4670 25.4363 -55478.8449 147.1909 22.8479 0.0000 3441.1646 -48521.7648 261.8391 -48485.9297 -48491.4112 257.7835 6179.2412 5624.4336 49881.6000 5218.6033 5192.0996 ENERGY: 3260 1069.2398 1587.1139 689.0230 24.1831 -8691.7193 153.1074 22.5242 0.0000 3412.3944 -1734.1335 259.6500 -1695.9229 -1709.5851 261.0836 5564.5372 4527.3816 49881.6000 4862.3214 4841.9946 ENERGY: 3270 1080.7595 1632.6756 698.1460 29.1718 -55490.7196 130.0822 22.5087 0.0000 3376.6931 -48520.6825 256.9334 -48485.3474 -48487.0912 260.4137 5104.7973 3894.0723 49881.6000 4495.6572 4550.1911 ENERGY: 3280 1061.9429 1619.7608 697.2949 26.8379 -8660.1500 134.2573 22.4193 0.0000 3365.5388 -1732.0980 256.0847 -1696.9399 -1697.8496 260.1158 5027.3513 3743.6101 49881.6000 4532.8978 4633.4759 ENERGY: 3290 1058.0388 1633.8584 688.3274 26.5330 -55422.2023 135.1721 22.5815 0.0000 3337.7170 -48519.9741 253.9677 -48485.3423 -48484.1139 255.8987 4984.0128 4145.6276 49881.6000 4833.2752 4878.4792 TIMING: 3300 CPU: 737.727, 0.0851953/step Wall: 737.727, 0.0851953/step, 0.0402311 hours remaining, 30448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300 1051.0021 1599.9614 683.2188 28.1567 -8649.4479 128.7105 22.5460 0.0000 3455.7501 -1680.1025 262.9489 -1645.6338 -1644.4651 258.5140 4733.8206 4194.8190 49881.6000 4863.8504 4886.4934 WRITING COORDINATES TO DCD FILE AT STEP 3300 ENERGY: 3310 1088.9891 1604.3649 683.4634 23.8298 -55477.4316 119.9276 22.3675 0.0000 3493.7373 -48440.7521 265.8394 -48405.5691 -48406.7000 264.4258 4520.1047 4283.0449 49881.6000 4577.4610 4519.9485 ENERGY: 3320 1072.3739 1615.4085 696.1676 22.6708 -8641.2962 120.6512 21.9918 0.0000 3447.2878 -1644.7446 262.3050 -1608.6222 -1613.1173 263.1661 4505.5070 4217.0204 49881.6000 4302.1398 4256.5469 ENERGY: 3330 1078.8239 1677.8934 686.2880 26.2127 -55444.8231 99.3251 21.6229 0.0000 3408.2071 -48446.4501 259.3313 -48410.8615 -48413.4180 263.9906 5384.7619 4805.8891 49881.6000 4636.3272 4549.8310 ENERGY: 3340 1069.7137 1611.8683 679.3443 22.7067 -8652.2074 115.2733 21.9239 0.0000 3477.5506 -1653.8267 264.6077 -1618.7956 -1618.1670 261.0181 5252.9384 4358.2400 49881.6000 4610.4184 4589.7861 ENERGY: 3350 1084.9846 1596.8797 680.1284 27.3030 -55483.6110 104.1849 22.1730 0.0000 3525.9862 -48441.9711 268.2932 -48409.5136 -48398.5519 262.7014 5146.8072 3972.8704 49881.6000 4122.3359 4147.7017 ENERGY: 3360 1083.8364 1619.3957 691.5848 23.5646 -8633.6230 107.4961 22.4613 0.0000 3492.6102 -1592.6740 265.7536 -1557.0663 -1558.6531 267.0415 4966.3203 3735.1607 49881.6000 4065.9652 4126.2634 ENERGY: 3370 1103.4074 1640.7938 686.8290 23.3482 -55425.4885 112.0682 22.4787 0.0000 3465.2704 -48371.2929 263.6733 -48335.9640 -48336.0293 264.2332 4923.8885 3930.6732 49881.6000 4096.6221 4149.5619 ENERGY: 3380 1110.7612 1635.5197 677.6855 21.3522 -8621.4882 111.1045 22.7331 0.0000 3496.5717 -1545.7603 266.0550 -1511.3585 -1507.5191 266.2202 4435.6540 3801.9376 49881.6000 4117.5157 4141.4111 ENERGY: 3390 1092.4684 1646.4294 696.3348 26.7682 -55459.0197 111.1954 22.9112 0.0000 3559.9641 -48302.9483 270.8786 -48268.3145 -48265.3251 269.6412 4722.3384 4472.1411 49881.6000 4296.2554 4278.1633 TIMING: 3400 CPU: 744.867, 0.0714063/step Wall: 744.867, 0.0714063/step, 0.0317361 hours remaining, 30594 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400 1090.6772 1585.6999 690.9283 22.5293 -8561.7003 116.5300 22.7238 0.0000 3548.0327 -1484.5791 269.9707 -1448.0706 -1450.8771 269.6183 4386.8758 4151.4703 49881.6000 4489.4599 4409.4960 WRITING COORDINATES TO DCD FILE AT STEP 3400 ENERGY: 3410 1077.9336 1627.9688 692.7680 26.1518 -55391.7621 110.0379 22.6917 0.0000 3538.6320 -48295.5784 269.2554 -48259.8800 -48259.0838 266.5496 4834.5205 4174.7354 49881.6000 4418.0189 4300.3834 ENERGY: 3420 1092.9917 1626.1925 698.6235 22.7468 -8587.5995 117.4355 23.1255 0.0000 3533.5410 -1472.9429 268.8680 -1437.7105 -1434.6359 268.9928 5323.9694 3928.2820 49881.6000 4461.7001 4441.9004 ENERGY: 3430 1070.5392 1676.5051 694.3439 23.8197 -55408.9463 93.9688 23.3907 0.0000 3565.9975 -48260.3811 271.3377 -48226.2258 -48218.0083 269.3903 5918.2402 4229.6201 49881.6000 4509.5556 4594.4363 ENERGY: 3440 1107.2863 1604.5315 704.5798 27.2974 -8589.8552 90.2211 23.3281 0.0000 3602.3543 -1430.2567 274.1041 -1393.5608 -1395.7316 274.6336 5129.8989 3660.6523 49881.6000 4488.7288 4614.4535 ENERGY: 3450 1117.3024 1619.2933 708.5469 20.1525 -55400.2065 104.2704 23.2191 0.0000 3589.2277 -48218.1943 273.1052 -48181.5046 -48183.3718 272.8714 4184.7307 3162.5994 49881.6000 3478.9665 3552.0139 ENERGY: 3460 1107.0726 1629.6360 712.5304 30.0785 -8662.6498 154.9556 23.1536 0.0000 3572.7343 -1432.4888 271.8503 -1394.1168 -1401.3190 272.6015 5271.8517 4784.7704 49881.6000 4039.8995 4072.0647 ENERGY: 3470 1114.8050 1635.7691 716.2229 26.2378 -55454.6475 162.5893 23.2460 0.0000 3545.2353 -48230.5421 269.7579 -48193.1757 -48196.1914 271.8062 5147.8021 5033.6167 49881.6000 5123.6844 5094.3019 ENERGY: 3480 1148.4738 1637.0413 712.2397 29.2584 -8680.2505 177.4951 23.0104 0.0000 3555.9835 -1396.7482 270.5757 -1358.2677 -1365.4319 271.3149 3704.3863 3748.9854 49881.6000 4363.6134 4282.7364 ENERGY: 3490 1151.3027 1653.3275 699.1294 23.4187 -55448.8289 200.0616 23.1070 0.0000 3499.3047 -48199.1774 266.2630 -48161.1257 -48166.5004 274.0636 4315.1334 4140.0896 49881.6000 4317.2461 4270.2207 TIMING: 3500 CPU: 753.617, 0.0875/step Wall: 753.617, 0.0875/step, 0.0364583 hours remaining, 30608 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 1097.4867 1646.0177 697.8891 20.5150 -8654.9432 179.7174 23.2340 0.0000 3567.9786 -1422.1045 271.4884 -1383.3066 -1390.7861 270.0803 4871.9817 4301.1152 49881.6000 5343.0102 5273.5960 WRITING COORDINATES TO DCD FILE AT STEP 3500 ENERGY: 3510 1134.5634 1617.9179 705.4652 24.9066 -55458.2998 134.9006 23.2296 0.0000 3605.4975 -48211.8189 274.3432 -48176.8871 -48168.8478 269.3205 5078.0542 4083.8882 49881.6000 5012.6426 5044.2885 ENERGY: 3520 1173.7617 1651.5101 704.0665 24.4638 -8655.4086 127.2700 23.6550 0.0000 3551.8277 -1398.8538 270.2595 -1361.3841 -1363.4989 273.2780 5081.9892 3809.0635 49881.6000 4840.5634 4889.4982 ENERGY: 3530 1174.3690 1605.6017 699.1547 25.9150 -55478.0061 163.9213 23.8473 0.0000 3571.3315 -48213.8656 271.7435 -48174.9811 -48182.3875 273.1649 4949.0660 3817.1473 49881.6000 4257.4278 4362.7662 ENERGY: 3540 1143.8468 1708.7269 693.0611 20.2285 -8670.0741 133.8077 23.9585 0.0000 3544.6493 -1401.7954 269.7133 -1364.7380 -1364.2867 270.9531 5345.3179 4321.9607 49881.6000 4507.6271 4568.0616 ENERGY: 3550 1161.8139 1685.6417 686.3272 25.6420 -55478.5362 131.7434 23.6129 0.0000 3569.4947 -48194.2603 271.6038 -48156.3579 -48158.8046 274.2148 4902.8016 4611.6498 49881.6000 4670.3742 4753.9357 ENERGY: 3560 1154.1400 1638.0743 686.0535 21.4832 -8671.3136 133.5420 23.7358 0.0000 3637.5709 -1376.7139 276.7837 -1338.3511 -1342.0567 273.9427 3900.0016 4152.5773 49881.6000 4515.8887 4519.9335 ENERGY: 3570 1185.5238 1661.8144 691.5153 23.8939 -55437.5300 145.7638 23.8176 0.0000 3529.9340 -48175.2673 268.5936 -48136.1399 -48142.4322 274.5672 3780.0020 4325.2142 49881.6000 4471.0713 4334.4219 ENERGY: 3580 1154.1078 1660.0600 688.7719 18.2660 -8644.4184 166.9312 23.8225 0.0000 3593.9159 -1338.5433 273.4620 -1299.9676 -1303.7332 272.9243 4552.8584 4793.7989 49881.6000 5294.9316 5188.3713 ENERGY: 3590 1152.4017 1681.8262 696.2669 24.7382 -55481.7982 138.0257 24.0186 0.0000 3631.5660 -48132.9549 276.3268 -48096.0347 -48092.6120 275.7841 4426.0078 4095.3371 49881.6000 5146.0301 5064.4261 TIMING: 3600 CPU: 761.336, 0.0771875/step Wall: 761.336, 0.0771875/step, 0.0300174 hours remaining, 30736 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 1167.9353 1618.5119 693.7936 25.6752 -8648.0786 152.4019 23.8027 0.0000 3648.8685 -1317.0895 277.6433 -1278.2504 -1282.4705 276.5135 4912.8653 4110.5387 49881.6000 4812.9620 4786.4840 WRITING COORDINATES TO DCD FILE AT STEP 3600 ENERGY: 3610 1154.7651 1686.2801 688.3246 19.3776 -55475.7874 154.6572 23.1128 0.0000 3635.4594 -48113.8107 276.6230 -48075.1674 -48078.0218 276.5583 5977.7779 4604.8864 49881.6000 5090.9033 5137.1655 ENERGY: 3620 1150.2650 1696.9904 693.7505 27.5675 -8636.5035 158.5607 22.8119 0.0000 3579.7253 -1306.8322 272.3822 -1266.7790 -1274.1175 277.6713 5824.0175 4239.0271 49881.6000 5102.9308 5198.1099 ENERGY: 3630 1117.8953 1713.3624 686.0806 23.0379 -55472.5871 145.2391 23.0871 0.0000 3658.1898 -48105.6949 278.3526 -48067.3175 -48067.9049 276.4250 5315.4644 4287.1660 49881.6000 4264.4542 4426.1281 ENERGY: 3640 1161.7600 1666.7493 697.7669 24.3746 -8672.6079 143.5391 23.3240 0.0000 3647.2466 -1307.8472 277.5199 -1270.6102 -1266.7957 275.8198 5030.0177 4737.7596 49881.6000 4741.1246 4713.9888 ENERGY: 3650 1173.0244 1683.6022 697.3355 27.3564 -55444.9288 118.6423 22.9719 0.0000 3623.2605 -48098.7357 275.6948 -48059.8880 -48062.2604 273.8606 4543.7744 4675.1817 49881.6000 4696.3747 4648.5113 ENERGY: 3660 1176.0839 1712.6409 701.8719 22.3515 -8678.9042 143.1278 22.6851 0.0000 3597.7633 -1302.3799 273.7547 -1263.7048 -1265.1174 276.3113 4139.2193 4122.7887 49881.6000 4717.0647 4603.8493 ENERGY: 3670 1173.9039 1729.1772 688.7790 24.0386 -55490.5788 121.0536 22.5248 0.0000 3621.3048 -48109.7969 275.5460 -48071.5227 -48071.1849 276.6492 4003.1627 3739.4731 49881.6000 4204.1337 4164.8625 ENERGY: 3680 1165.7779 1680.8555 687.4595 26.4880 -8675.2500 152.2172 22.6829 0.0000 3653.6887 -1286.0802 278.0101 -1247.9675 -1246.4192 277.9815 5171.0327 4395.4819 49881.6000 4529.5052 4491.5439 ENERGY: 3690 1200.5447 1688.4048 689.6322 20.2630 -55466.1427 142.5984 22.5970 0.0000 3638.1968 -48063.9059 276.8313 -48022.6509 -48033.1898 278.2342 5226.7012 4173.3444 49881.6000 4566.9449 4577.9134 TIMING: 3700 CPU: 772.047, 0.107109/step Wall: 772.047, 0.107109/step, 0.0386784 hours remaining, 30622 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700 1190.5869 1699.7801 683.6957 23.6181 -8681.6261 138.7762 22.3490 0.0000 3640.5522 -1282.2680 277.0105 -1243.4392 -1243.8142 277.6015 6270.8152 4734.7088 49881.6000 4312.9445 4354.4991 WRITING COORDINATES TO DCD FILE AT STEP 3700 ENERGY: 3710 1184.3987 1669.9882 691.3695 21.3021 -55467.3055 140.9444 22.5673 0.0000 3698.5390 -48038.1963 281.4228 -47998.8972 -48000.9391 279.1459 6654.5042 5196.1963 49881.6000 4842.6977 4929.6097 ENERGY: 3720 1168.8182 1679.1982 674.8396 30.0503 -8646.8587 139.6171 22.9864 0.0000 3675.0366 -1256.3122 279.6345 -1216.5722 -1219.9972 280.0288 5940.8504 4668.5998 49881.6000 4592.6742 4681.1775 ENERGY: 3730 1179.1197 1670.5153 674.0631 20.2726 -55452.9573 158.9969 23.0628 0.0000 3670.2877 -48056.6392 279.2731 -48014.8762 -48025.5638 280.4498 5293.5254 4596.5577 49881.6000 4382.1525 4396.7483 ENERGY: 3740 1193.3460 1685.0966 665.1822 24.3379 -8710.9965 144.6807 22.5819 0.0000 3704.8200 -1270.9511 281.9007 -1231.3394 -1232.8718 281.4751 5877.5055 5451.4381 49881.6000 4952.1949 4947.8720 ENERGY: 3750 1180.3256 1665.0725 671.2509 21.7583 -55420.7115 158.5165 22.7976 0.0000 3619.8820 -48081.1081 275.4377 -48041.5063 -48042.6313 279.9806 5860.9902 5532.3370 49881.6000 5701.2848 5655.9041 ENERGY: 3760 1180.3166 1650.6955 687.9089 28.1514 -8639.8129 157.8323 23.0404 0.0000 3604.2624 -1307.6054 274.2492 -1267.1449 -1271.2971 275.7416 4809.4641 4232.1345 49881.6000 4954.4672 4858.0163 ENERGY: 3770 1158.7231 1630.3966 684.2130 30.5400 -55422.7730 143.8202 23.0500 0.0000 3689.3536 -48062.6766 280.7238 -48024.9880 -48018.0760 276.4279 5613.1985 4709.7913 49881.6000 4560.8479 4481.5923 ENERGY: 3780 1142.6627 1693.0812 691.4621 26.0376 -8658.3643 116.3804 22.8556 0.0000 3677.8960 -1287.9888 279.8520 -1247.4217 -1251.8804 277.5203 6462.7933 5143.5664 49881.6000 5362.9733 5376.6745 ENERGY: 3790 1185.8190 1703.9828 688.6432 27.3354 -55422.7021 129.8956 22.5983 0.0000 3631.4436 -48032.9842 276.3175 -47994.4191 -47990.8864 278.8924 5810.0139 4332.1000 49881.6000 5030.6282 5102.5661 TIMING: 3800 CPU: 779.309, 0.0726172/step Wall: 779.309, 0.0726172/step, 0.0242057 hours remaining, 30641 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800 1188.6445 1702.8833 690.4476 24.6958 -8644.0873 155.9385 22.5303 0.0000 3625.2017 -1233.7456 275.8425 -1193.9456 -1194.9176 275.7172 5784.1577 4349.9871 49881.6000 4728.1349 4800.8138 WRITING COORDINATES TO DCD FILE AT STEP 3800 ENERGY: 3810 1173.4692 1693.2316 698.3913 21.4008 -55438.6291 163.2329 22.2900 0.0000 3652.9999 -48013.6135 277.9577 -47974.8213 -47971.7475 280.5901 5383.6036 4372.1259 49881.6000 4843.9356 4929.7574 ENERGY: 3820 1157.7880 1672.3506 699.2218 28.0077 -8645.7366 140.4137 22.4247 0.0000 3735.7062 -1189.8238 284.2508 -1152.8632 -1143.2385 280.4559 5042.1039 4376.1692 49881.6000 4563.3149 4585.0324 ENERGY: 3830 1190.8395 1700.8644 687.5727 24.6873 -55411.6388 124.6291 22.0135 0.0000 3677.9377 -47983.0946 279.8552 -47943.6989 -47943.3831 281.3624 5650.2595 5569.9478 49881.6000 4986.9642 4988.0650 ENERGY: 3840 1206.3303 1679.0129 676.3106 26.9787 -8610.6399 119.0721 22.1021 0.0000 3694.4474 -1186.3858 281.1114 -1147.5242 -1145.8397 282.9470 4987.3508 5081.8897 49881.6000 5343.0693 5269.9212 ENERGY: 3850 1169.6033 1673.0501 680.3791 25.3713 -55413.1697 124.8304 22.0814 0.0000 3738.3224 -47979.5317 284.4499 -47941.9480 -47934.9255 282.2770 4806.3062 4649.4384 49881.6000 4535.7062 4422.6566 ENERGY: 3860 1161.7299 1699.3106 692.2110 27.5013 -8629.9063 105.2113 21.6168 0.0000 3725.6432 -1196.6823 283.4851 -1158.3711 -1154.0033 283.6827 5980.9054 5184.0921 49881.6000 4980.1799 4930.6296 ENERGY: 3870 1153.4419 1693.0503 690.4139 19.1627 -55405.7916 90.3349 21.7797 0.0000 3754.0677 -47983.5405 285.6480 -47945.5349 -47939.1274 283.3272 5640.9398 4439.5521 49881.6000 5160.2972 5198.5634 ENERGY: 3880 1177.7990 1710.9895 687.1222 30.1281 -8614.5659 103.8097 21.7883 0.0000 3709.0607 -1173.8684 282.2234 -1134.1789 -1134.6798 282.6193 5348.4464 4021.3156 49881.6000 4138.2671 4193.1108 ENERGY: 3890 1197.6325 1679.0050 678.4912 20.3692 -55379.9576 108.9324 21.8943 0.0000 3729.9434 -47943.6898 283.8123 -47904.5352 -47902.8956 284.5050 5874.1482 4653.5549 49881.6000 4672.6977 4715.7633 TIMING: 3900 CPU: 788.574, 0.0926562/step Wall: 788.574, 0.0926562/step, 0.0283116 hours remaining, 30773 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900 1186.6392 1669.5591 686.9874 29.6059 -8614.8471 104.4637 21.7050 0.0000 3762.3423 -1153.5445 286.2776 -1113.7366 -1114.5059 283.3419 4865.2382 3757.5927 49881.6000 4313.3845 4311.6643 WRITING COORDINATES TO DCD FILE AT STEP 3900 ENERGY: 3910 1193.2098 1700.2360 684.2480 28.6792 -55411.1977 115.8630 21.9532 0.0000 3742.9155 -47924.0930 284.7994 -47883.8487 -47886.8124 284.2265 4671.9008 3881.0555 49881.6000 3800.9570 3810.1134 ENERGY: 3920 1181.7396 1669.7092 683.7882 26.1772 -8635.4217 162.9767 22.3996 0.0000 3751.5856 -1137.0455 285.4591 -1096.6552 -1099.6418 285.9250 5471.9756 4798.9108 49881.6000 4737.7282 4700.5076 ENERGY: 3930 1196.0064 1693.8595 680.7251 31.5081 -55474.1262 165.9605 22.3698 0.0000 3786.9611 -47896.7358 288.1508 -47857.9769 -47854.4368 285.9044 5065.3787 4325.9826 49881.6000 4860.0400 4856.5977 ENERGY: 3940 1203.9580 1733.0353 673.6900 32.0768 -8640.6027 139.1792 22.5474 0.0000 3731.7381 -1104.3778 283.9489 -1065.5866 -1061.6876 286.4759 4909.9353 3944.1897 49881.6000 4578.9980 4553.6729 ENERGY: 3950 1186.2324 1713.9844 695.6629 29.0565 -55408.8735 129.8641 22.4157 0.0000 3741.9301 -47889.7275 284.7244 -47851.7554 -47844.6871 286.1383 5089.9493 4152.8287 49881.6000 4466.5888 4487.1423 ENERGY: 3960 1202.5976 1676.0362 690.3008 26.0031 -8658.7281 139.3761 22.4518 0.0000 3794.0244 -1107.9381 288.6883 -1068.8771 -1065.3930 285.8184 5324.9940 4465.0857 49881.6000 4983.9619 4996.6421 ENERGY: 3970 1210.9682 1706.1213 696.3077 25.2520 -55437.0698 133.5355 22.8387 0.0000 3740.1976 -47901.8488 284.5926 -47863.1349 -47858.1939 286.0306 4712.3543 3818.5002 49881.6000 4391.2939 4378.0302 ENERGY: 3980 1188.9479 1676.9596 697.3364 24.5728 -8599.9278 115.1812 23.1713 0.0000 3762.8036 -1110.9549 286.3127 -1071.7119 -1068.2304 284.2117 5077.5460 4058.4179 49881.6000 4231.1267 4246.2016 ENERGY: 3990 1215.1114 1725.6017 695.1331 27.6589 -55399.2355 74.5808 23.3813 0.0000 3753.6825 -47884.0858 285.6187 -47845.5508 -47839.3467 286.4978 4933.8960 4018.4332 49881.6000 4214.6771 4233.8716 TIMING: 4000 CPU: 795.809, 0.0723437/step Wall: 795.809, 0.0723437/step, 0.0200955 hours remaining, 30783 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 1203.1966 1686.8511 705.9160 27.3378 -8557.1157 73.2925 23.6323 0.0000 3754.9623 -1081.9271 285.7160 -1041.3699 -1043.0701 287.3562 5243.4026 4350.1726 49881.6000 4217.3264 4217.7127 WRITING COORDINATES TO DCD FILE AT STEP 4000 ENERGY: 4010 1214.6597 1724.0771 705.7279 22.7309 -55364.4602 65.9733 24.0157 0.0000 3720.4322 -47886.8435 283.0886 -47849.4607 -47838.1194 283.0990 5968.9748 5168.1867 49881.6000 4481.3182 4529.7987 ENERGY: 4020 1230.7723 1695.8546 697.7715 25.2389 -8562.0902 80.0276 24.2509 0.0000 3712.8426 -1095.3318 282.5111 -1054.8825 -1055.9113 285.4449 4719.3586 4143.6394 49881.6000 4683.1705 4683.7558 ENERGY: 4030 1189.7576 1695.8366 698.9806 24.0624 -55362.5775 79.3353 24.1285 0.0000 3772.2514 -47878.2252 287.0316 -47839.2296 -47834.3251 284.5833 5115.2383 4715.2122 49881.6000 4392.6200 4394.3751 ENERGY: 4040 1196.4726 1678.0847 688.2096 22.3428 -8523.1969 75.0765 24.1210 0.0000 3767.1240 -1071.7658 286.6414 -1032.9208 -1027.5129 284.3027 5082.0919 4449.0228 49881.6000 5243.0386 5197.2683 ENERGY: 4050 1185.2708 1716.2404 687.6135 23.5469 -55326.2807 30.1253 24.5137 0.0000 3796.3033 -47862.6669 288.8617 -47822.6672 -47821.9833 286.9737 4834.6886 4016.9347 49881.6000 4898.4028 4899.5856 ENERGY: 4060 1219.5179 1693.7557 686.5108 28.3328 -8493.5642 24.8194 24.6592 0.0000 3755.9408 -1060.0275 285.7905 -1017.5827 -1025.7201 289.4911 4384.7459 3347.8495 49881.6000 4449.4762 4482.4035 ENERGY: 4070 1229.5522 1720.1266 686.0950 20.2136 -55308.0434 15.1673 24.8852 0.0000 3771.5364 -47840.4671 286.9772 -47799.5163 -47802.2671 290.4543 5060.9467 4169.4860 49881.6000 4221.0811 4281.9924 ENERGY: 4080 1195.2454 1704.4341 677.9983 29.4746 -8517.8344 39.6634 24.8632 0.0000 3821.2015 -1024.9538 290.7562 -984.2256 -985.4499 290.1404 5184.5026 4328.4495 49881.6000 4153.1152 4181.6425 ENERGY: 4090 1197.8305 1753.5773 680.4801 26.9763 -55282.3781 22.7477 25.4761 0.0000 3773.7774 -47801.5127 287.1477 -47762.9944 -47755.2314 289.0687 4900.3736 4349.6616 49881.6000 4166.4661 4196.6293 TIMING: 4100 CPU: 805.473, 0.0966406/step Wall: 805.473, 0.0966406/step, 0.0241602 hours remaining, 30702 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4100 1235.3328 1697.5748 679.7461 25.3743 -8497.0391 27.4171 25.5519 0.0000 3782.4102 -1023.6320 287.8045 -981.3160 -988.0424 289.0139 3776.9431 3504.1732 49881.6000 3782.5748 3769.7446 WRITING COORDINATES TO DCD FILE AT STEP 4100 ENERGY: 4110 1247.3164 1725.7896 685.0320 18.7606 -55287.6293 20.2755 25.1785 0.0000 3753.5551 -47811.7215 285.6090 -47770.6489 -47772.2861 286.3418 3997.5552 3837.0002 49881.6000 3927.7312 3862.9179 ENERGY: 4120 1250.3626 1683.0966 678.9285 24.0043 -8483.0067 20.2070 25.8471 0.0000 3796.4829 -1004.0778 288.8753 -965.2737 -958.4415 287.5628 3745.8898 3292.4630 49881.6000 4053.3266 3984.3202 ENERGY: 4130 1208.3395 1777.6283 678.6176 25.1088 -55260.4930 -24.1095 25.7901 0.0000 3785.6392 -47783.4789 288.0502 -47743.3850 -47742.1148 290.3910 3800.2962 2976.8691 49881.6000 3932.3958 3934.4814 ENERGY: 4140 1240.4547 1753.4131 670.0154 23.9418 -8491.8726 -19.0889 25.9454 0.0000 3808.4542 -988.7368 289.7862 -946.7643 -953.0543 288.5223 3475.9623 2574.8709 49881.6000 3453.2526 3513.9691 ENERGY: 4150 1237.0824 1788.4078 675.3117 26.2093 -55298.4362 2.4080 26.0464 0.0000 3748.9283 -47794.0424 285.2569 -47752.8610 -47755.5469 289.6584 3408.7228 2812.7668 49881.6000 3423.9724 3498.0706 ENERGY: 4160 1223.9039 1710.2685 672.8443 24.6125 -8497.2881 11.7119 26.2327 0.0000 3812.3303 -1015.3839 290.0812 -973.6494 -977.7283 287.5728 4176.2815 3740.8559 49881.6000 3775.3007 3780.6124 ENERGY: 4170 1216.6925 1727.5608 656.0787 25.5899 -55288.7027 18.6589 26.5405 0.0000 3836.5974 -47780.9838 291.9277 -47741.8202 -47735.9126 290.1534 3543.6375 3258.7417 49881.6000 3823.6542 3801.5206 ENERGY: 4180 1195.9282 1755.1890 675.9445 22.0154 -8510.2887 37.5255 26.2597 0.0000 3802.9202 -994.5062 289.3652 -954.7835 -950.8433 287.8726 4396.4479 4136.9193 49881.6000 3575.7829 3525.8663 ENERGY: 4190 1220.2911 1734.6424 686.0058 20.2594 -55333.5241 62.0620 26.4026 0.0000 3778.8081 -47805.0528 287.5305 -47764.9862 -47761.8856 289.2241 4341.2579 4147.8060 49881.6000 4350.6511 4311.3409 TIMING: 4200 CPU: 813.43, 0.0795703/step Wall: 813.43, 0.0795703/step, 0.0176823 hours remaining, 30798 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4200 1262.2037 1740.0900 689.6632 23.8197 -8556.9743 82.8796 25.8788 0.0000 3736.8052 -995.6341 284.3345 -954.3147 -956.0167 288.0246 3513.4044 3061.9018 49881.6000 3866.7057 3829.9638 WRITING COORDINATES TO DCD FILE AT STEP 4200 ENERGY: 4210 1210.2234 1751.1972 686.3253 17.3109 -55345.9928 89.1391 25.7939 0.0000 3762.6501 -47803.3529 286.3010 -47763.2628 -47759.9835 286.2494 3677.2911 2971.4268 49881.6000 3634.2154 3639.6604 ENERGY: 4220 1222.1143 1713.0766 686.4082 22.4170 -8562.9111 92.6887 25.7720 0.0000 3800.9933 -999.4410 289.2185 -959.4445 -955.2437 286.6104 4432.7377 3585.1571 49881.6000 4371.2365 4460.4354 ENERGY: 4230 1239.0161 1711.7655 680.5953 26.7604 -55349.5326 70.3121 25.9908 0.0000 3859.5871 -47735.5052 293.6770 -47695.9340 -47690.2332 290.6276 3276.2010 2535.6935 49881.6000 4399.4736 4435.7617 ENERGY: 4240 1259.8929 1716.8032 686.7679 28.0690 -8528.3279 121.1546 26.1007 0.0000 3725.7029 -963.8366 283.4897 -920.5199 -929.0482 288.6213 3134.7479 2590.1599 49881.6000 3597.0132 3634.1946 ENERGY: 4250 1257.7068 1734.1842 677.1807 25.4236 -55312.2613 65.3105 26.1918 0.0000 3798.8008 -47727.4629 289.0517 -47686.4874 -47685.7715 289.0470 4001.7724 3745.6509 49881.6000 4158.9449 4181.3839 ENERGY: 4260 1251.7405 1720.9051 672.9077 28.2839 -8522.9894 61.8813 26.0078 0.0000 3827.3431 -933.9200 291.2235 -891.5832 -896.4169 292.2939 4193.9301 4228.5793 49881.6000 4139.2150 4126.1579 ENERGY: 4270 1242.7177 1728.8419 690.5234 30.7029 -55339.3246 57.7043 25.7572 0.0000 3796.6652 -47766.4120 288.8892 -47725.9929 -47722.7244 292.3121 4635.0420 4625.0241 49881.6000 4084.1353 4058.0634 ENERGY: 4280 1254.5488 1737.4172 670.1112 23.0664 -8537.8847 50.9533 26.1152 0.0000 3830.0078 -945.6649 291.4263 -904.9414 -903.4386 291.6418 4829.3678 4706.6583 49881.6000 4385.1409 4305.6840 ENERGY: 4290 1276.4402 1699.1708 666.8513 21.0488 -55325.8290 55.7586 26.1754 0.0000 3839.5537 -47740.8302 292.1526 -47699.2903 -47700.6628 293.2327 4330.9179 3883.2116 49881.6000 4182.4996 4170.2772 TIMING: 4300 CPU: 829.137, 0.15707/step Wall: 829.137, 0.15707/step, 0.0305414 hours remaining, 31037 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4300 1247.3853 1705.4430 663.5562 26.8936 -8468.8926 64.6155 26.0281 0.0000 3783.2467 -951.7243 287.8682 -910.8509 -909.3764 287.8032 5082.0545 4038.3776 49881.6000 4040.1374 4016.1664 WRITING COORDINATES TO DCD FILE AT STEP 4300 ENERGY: 4310 1236.7331 1715.3412 671.3970 23.3073 -55314.4844 82.6562 26.7504 0.0000 3801.9870 -47756.3122 289.2942 -47714.9534 -47715.4602 290.9809 6058.0783 4814.3533 49881.6000 4866.3794 4961.2543 ENERGY: 4320 1226.8957 1762.0602 683.2764 25.6150 -8578.0909 89.1148 27.0911 0.0000 3815.7662 -948.2715 290.3426 -906.7693 -908.1495 292.5537 5591.3345 4408.5225 49881.6000 5148.1472 5265.9117 ENERGY: 4330 1253.6033 1708.3454 678.4078 23.6358 -55320.9894 70.6232 27.0170 0.0000 3827.9886 -47731.3681 291.2726 -47690.1741 -47689.4982 292.5059 4052.8678 3505.3968 49881.6000 4365.9906 4444.7956 ENERGY: 4340 1260.2187 1685.4061 685.1782 28.0710 -8499.7662 51.3431 26.7218 0.0000 3857.8545 -904.9727 293.5451 -863.6735 -863.9217 291.2788 4491.4603 4370.0865 49881.6000 3862.2403 3843.3977 ENERGY: 4350 1221.6497 1731.2533 680.3759 22.2875 -55288.7577 64.3442 27.0535 0.0000 3885.2769 -47656.5168 295.6317 -47616.0719 -47613.0871 291.4845 4665.3950 4851.3602 49881.6000 4423.7516 4333.1922 ENERGY: 4360 1217.5292 1759.0523 681.3534 22.4096 -8464.0549 93.7371 27.2662 0.0000 3802.6864 -860.0207 289.3474 -819.3257 -817.2714 293.2056 4271.8316 4299.5863 49881.6000 4289.2675 4233.9935 ENERGY: 4370 1220.2581 1707.4146 675.4056 22.3640 -55244.5002 62.3159 27.3823 0.0000 3901.2176 -47628.1422 296.8446 -47588.7933 -47581.0839 291.4921 4877.0781 4543.6192 49881.6000 4132.5387 4031.2445 ENERGY: 4380 1242.6295 1739.8879 680.6169 25.9645 -8457.7875 70.3428 27.3986 0.0000 3850.0643 -820.8829 292.9524 -779.3114 -780.3368 293.7000 4766.6799 4010.2153 49881.6000 4070.5821 4065.7756 ENERGY: 4390 1255.4706 1702.3140 665.3145 26.3176 -55237.6672 34.6436 27.5090 0.0000 3935.5151 -47590.5828 299.4543 -47549.9471 -47547.6023 297.3877 5234.8716 4028.5388 49881.6000 3997.1814 3977.8959 LDB: LOAD: AVG 11.668 MAX 13.5664 MSGS: TOTAL 3 MAXC 2 MAXP 1 None LDB: LOAD: AVG 11.668 MAX 11.6758 MSGS: TOTAL 3 MAXC 2 MAXP 1 Refine TIMING: 4400 CPU: 842.762, 0.13625/step Wall: 842.762, 0.13625/step, 0.0227083 hours remaining, 30855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4400 1217.4064 1756.7045 662.8746 26.3137 -8378.9863 60.3494 27.5810 0.0000 3850.6916 -777.0651 293.0001 -734.7273 -738.3929 295.1064 5278.1699 3797.9427 49881.6000 4608.8856 4677.5986 WRITING COORDINATES TO DCD FILE AT STEP 4400 ENERGY: 4410 1219.5719 1716.1181 677.0735 29.4064 -55245.1479 39.9370 27.7716 0.0000 3961.0946 -47574.1747 301.4007 -47533.5719 -47530.2926 294.6440 4849.6496 3469.8132 49881.6000 4506.3309 4578.1126 ENERGY: 4420 1242.9097 1762.7060 694.9526 20.7797 -8484.5231 68.0914 28.4945 0.0000 3910.9966 -755.5926 297.5887 -716.1762 -708.6960 296.6842 4986.1776 4001.5596 49881.6000 4199.3985 4241.1908 ENERGY: 4430 1249.2245 1727.7477 688.8043 20.9466 -55236.9632 66.5963 29.1235 0.0000 3890.5640 -47563.9564 296.0340 -47523.2227 -47520.6827 296.9366 5304.8218 4629.7174 49881.6000 4609.3327 4625.6878 ENERGY: 4440 1228.6962 1721.0730 677.7594 30.0386 -8464.1991 75.4802 29.2638 0.0000 3938.6393 -763.2486 299.6921 -721.5581 -721.9201 298.1782 5538.1503 4952.1586 49881.6000 4748.9224 4701.2585 ENERGY: 4450 1191.2416 1754.5046 672.4322 25.3918 -55261.8497 79.3090 29.1839 0.0000 3933.8876 -47575.8989 299.3305 -47535.3446 -47530.8076 298.1102 5649.2977 5059.5369 49881.6000 4913.2232 4857.8179 ENERGY: 4460 1237.8120 1756.9198 677.9614 21.3429 -8478.8982 91.6058 29.0399 0.0000 3915.3239 -748.8925 297.9180 -708.2463 -703.8770 297.1661 5982.4092 5280.8880 49881.6000 5118.2457 5096.1967 ENERGY: 4470 1258.5613 1759.3355 684.6314 22.0056 -55262.9463 98.4292 28.7238 0.0000 3845.5219 -47565.7375 292.6067 -47523.7314 -47524.8418 297.8827 5732.5096 4809.2779 49881.6000 5571.3123 5532.5307 ENERGY: 4480 1222.4041 1740.0201 673.1686 24.2215 -8438.2493 72.6698 28.8588 0.0000 3875.9357 -800.9707 294.9209 -757.2222 -764.6047 296.2791 5456.4389 4258.8573 49881.6000 5033.8755 5061.4532 ENERGY: 4490 1190.7535 1722.6060 670.9775 25.9466 -55225.6357 44.5869 28.9142 0.0000 3943.8496 -47598.0014 300.0885 -47556.1098 -47556.2979 297.7096 5559.3426 4222.7331 49881.6000 4961.3755 5002.6946 TIMING: 4500 CPU: 853.352, 0.105898/step Wall: 853.352, 0.105898/step, 0.0147081 hours remaining, 30803 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500 1237.3731 1731.9855 678.3888 21.2092 -8402.9790 38.4624 28.2122 0.0000 3856.6618 -810.6861 293.4544 -768.5029 -769.7619 293.2513 5292.3894 4113.8785 49881.6000 4794.7429 4832.4677 WRITING COORDINATES TO DCD FILE AT STEP 4500 ENERGY: 4510 1277.5257 1739.9035 683.3650 24.0009 -55185.4122 25.5773 28.0367 0.0000 3832.3899 -47574.6130 291.6075 -47533.3852 -47531.2603 293.6671 4849.7992 3796.5434 49881.6000 4327.1564 4376.4159 ENERGY: 4520 1263.2116 1769.4681 676.6797 27.0301 -8407.6710 47.9856 27.8776 0.0000 3811.6767 -783.7417 290.0314 -740.9714 -745.2585 292.8183 5383.2468 4488.5201 49881.6000 4669.0694 4703.7440 ENERGY: 4530 1214.6570 1770.4694 667.5197 27.2850 -55192.5224 14.2609 27.4200 0.0000 3894.6926 -47576.2177 296.3482 -47535.7142 -47531.3320 294.9463 4292.2177 3686.6097 49881.6000 4193.8794 4215.5711 ENERGY: 4540 1233.5643 1698.5386 688.9959 22.1102 -8360.8632 -7.7140 26.8873 0.0000 3894.4987 -803.9822 296.3334 -761.7633 -764.1611 294.1867 5200.2827 4811.8549 49881.6000 4290.3553 4224.3301 ENERGY: 4550 1253.2248 1736.7475 686.7847 31.8133 -55213.5495 -11.9738 26.7480 0.0000 3907.8960 -47582.3090 297.3528 -47541.4419 -47538.8734 297.7986 4433.7963 3919.7663 49881.6000 4372.4875 4296.1800 ENERGY: 4560 1232.5355 1749.8074 677.6210 26.1049 -8417.1782 1.8283 26.6803 0.0000 3880.7285 -821.8722 295.2856 -780.2569 -780.3100 295.5310 4107.2210 3059.9418 49881.6000 3403.6816 3332.4192 ENERGY: 4570 1218.2059 1760.7589 673.3272 29.5950 -55194.0781 13.3205 26.6569 0.0000 3843.8408 -47628.3729 292.4788 -47586.2792 -47587.3843 294.7369 5326.3431 3714.0250 49881.6000 3702.6644 3704.1552 ENERGY: 4580 1203.2149 1743.2232 678.4453 21.5289 -8372.3256 29.6425 27.2104 0.0000 3837.5011 -831.5592 291.9964 -788.3682 -793.6127 292.9184 5651.9673 3868.4791 49881.6000 4639.1127 4699.9339 ENERGY: 4590 1233.2451 1781.8885 691.6973 28.5607 -55236.4194 18.0747 26.9215 0.0000 3863.2957 -47592.7360 293.9591 -47551.1313 -47550.5428 292.6857 4585.2565 2816.9536 49881.6000 3815.6238 3912.6902 TIMING: 4600 CPU: 860.957, 0.0760547/step Wall: 860.957, 0.0760547/step, 0.00845052 hours remaining, 30766 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4600 1250.9885 1715.0875 678.2026 26.3338 -8411.1819 21.3063 26.5583 0.0000 3902.6435 -790.0614 296.9531 -746.2034 -753.9651 296.9689 4486.8203 2917.9711 49881.6000 3666.3126 3709.1979 WRITING COORDINATES TO DCD FILE AT STEP 4600 ENERGY: 4610 1218.8787 1739.8744 680.5312 24.7997 -55159.1341 -19.9398 26.9174 0.0000 3883.2532 -47604.8194 295.4777 -47563.5678 -47560.7543 295.7508 4644.1710 3432.2004 49881.6000 3577.4909 3622.3651 ENERGY: 4620 1236.7975 1720.7795 682.9626 23.4337 -8340.7971 -10.1616 27.2937 0.0000 3866.7027 -792.9891 294.2184 -750.4080 -753.0153 295.2411 4612.0532 3784.4011 49881.6000 3948.0366 3906.1279 ENERGY: 4630 1227.7987 1735.7682 688.8199 26.2821 -55174.3078 4.9346 27.1894 0.0000 3910.9764 -47552.5386 297.5872 -47511.2241 -47508.9529 295.2829 4191.3367 3461.5133 49881.6000 3579.2260 3513.3954 ENERGY: 4640 1230.6600 1766.2627 690.0741 26.6064 -8412.0473 30.0954 27.0912 0.0000 3925.5672 -715.6903 298.6974 -674.4940 -672.1569 298.5234 5287.9125 4335.0170 49881.6000 3838.4536 3780.0139 ENERGY: 4650 1236.1885 1738.8814 693.8944 27.6052 -55245.9718 78.4412 27.2298 0.0000 3910.3955 -47533.3357 297.5430 -47489.3266 -47497.9464 299.2111 5777.6694 4600.1016 49881.6000 4537.7638 4536.3539 ENERGY: 4660 1217.3367 1739.2705 696.0424 31.8789 -8426.4839 61.0455 27.3064 0.0000 3928.7094 -724.8941 298.9365 -681.9512 -685.9447 297.6807 4810.3728 3328.9238 49881.6000 4370.8184 4320.1822 ENERGY: 4670 1224.5472 1739.2199 690.5050 26.3100 -55247.1264 70.9097 27.2509 0.0000 3964.6262 -47503.7574 301.6694 -47462.1100 -47461.0568 299.5263 5376.4453 3652.4605 49881.6000 3936.8175 3940.0828 ENERGY: 4680 1222.4391 1773.5201 682.0160 27.4615 -8504.8808 90.2722 27.8924 0.0000 3955.1789 -726.1005 300.9506 -682.4911 -688.5911 301.6340 5766.1995 3875.7172 49881.6000 4542.8522 4596.5663 ENERGY: 4690 1221.1497 1732.4603 686.2596 23.2003 -55300.3429 92.4956 27.7015 0.0000 3990.1607 -47526.9152 303.6123 -47482.9397 -47490.4818 299.9376 5086.5501 3371.6947 49881.6000 4506.1720 4559.6189 TIMING: 4700 CPU: 871.383, 0.104258/step Wall: 871.383, 0.104258/step, 0.00868815 hours remaining, 30816 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4700 1251.8789 1711.0407 699.5434 24.8934 -8478.0159 114.9558 27.6870 0.0000 3924.1062 -723.9105 298.5862 -682.3053 -679.7656 299.0177 4655.8969 3130.1376 49881.6000 3895.9285 3895.1215 WRITING COORDINATES TO DCD FILE AT STEP 4700 ENERGY: 4710 1240.3881 1772.3477 703.9307 29.2738 -55309.0763 100.2838 27.4693 0.0000 3867.9448 -47567.4379 294.3129 -47524.8202 -47526.0882 297.1393 5453.6717 4118.2847 49881.6000 4499.5606 4519.2781 ENERGY: 4720 1228.0609 1751.4197 690.8478 25.0280 -8491.8411 101.7091 26.7603 0.0000 3889.3811 -778.6343 295.9440 -733.3480 -744.0587 296.3866 5538.9452 4359.5103 49881.6000 4726.8280 4736.9972 ENERGY: 4730 1228.4574 1723.0608 687.4146 20.0537 -55256.6164 79.7386 26.5827 0.0000 3905.1662 -47586.1425 297.1451 -47541.5199 -47549.1246 297.1378 5572.4771 4500.7016 49881.6000 4840.4865 4807.4291 ENERGY: 4740 1234.0238 1705.3115 689.2035 27.8364 -8454.7351 68.6474 26.7165 0.0000 3900.7952 -802.2008 296.8125 -756.9320 -766.3419 298.8759 5261.0120 4075.2932 49881.6000 4457.6705 4424.8247 ENERGY: 4750 1241.4845 1773.7389 695.1265 31.4127 -55314.6234 79.0343 27.0878 0.0000 3896.6005 -47570.1381 296.4933 -47529.2618 -47522.0783 294.8187 6015.1035 4767.0846 49881.6000 4818.2946 4821.0158 ENERGY: 4760 1249.2554 1731.3860 697.1793 32.8418 -8454.7361 99.3907 26.9424 0.0000 3858.8007 -758.9398 293.6171 -713.9445 -722.2480 297.5880 5730.8604 4328.6774 49881.6000 5115.4517 5117.7021 ENERGY: 4770 1271.2323 1778.0722 696.9666 27.0433 -55263.1299 80.3793 26.7349 0.0000 3839.9691 -47542.7322 292.1842 -47499.8862 -47499.9317 294.0959 5726.3697 4353.5447 49881.6000 4946.8338 4976.5952 ENERGY: 4780 1232.8471 1777.3533 684.6393 27.1908 -8422.5384 67.4840 26.6842 0.0000 3865.5615 -740.7782 294.1316 -696.1029 -702.9219 295.8328 5492.5191 4080.5339 49881.6000 4952.7410 4934.2605 ENERGY: 4790 1234.3891 1741.6672 692.9043 25.9348 -55268.4336 75.8310 26.9621 0.0000 3900.3045 -47570.4406 296.7752 -47528.2636 -47524.8644 296.2486 4957.9384 3536.8452 49881.6000 4528.2075 4551.9660 TIMING: 4800 CPU: 878.836, 0.0745313/step Wall: 878.836, 0.0745313/step, 0.00414063 hours remaining, 30833 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800 1252.9780 1744.4404 686.4388 28.1409 -8453.5387 47.9203 27.1156 0.0000 3911.9790 -754.5257 297.6635 -712.4443 -709.2632 296.8140 4972.7938 3567.2044 49881.6000 4221.7651 4228.2606 WRITING COORDINATES TO DCD FILE AT STEP 4800 ENERGY: 4810 1246.0888 1745.4876 703.0295 32.9016 -55235.0240 49.4136 26.9197 0.0000 3893.9410 -47537.2423 296.2910 -47494.7887 -47492.4754 296.0550 5371.2511 3905.4542 49881.6000 4539.3585 4548.0012 ENERGY: 4820 1210.7363 1748.3969 695.3485 21.9319 -8413.6318 39.3361 26.6497 0.0000 3909.5578 -761.6746 297.4792 -717.4206 -721.9609 296.8830 5674.5062 4199.9203 49881.6000 4622.3071 4634.9887 ENERGY: 4830 1223.5527 1794.0730 698.8434 28.6392 -55224.8986 46.5447 26.2335 0.0000 3854.3013 -47552.7109 293.2748 -47510.1998 -47508.6952 295.3888 5134.7122 3721.0458 49881.6000 4510.5110 4527.8139 ENERGY: 4840 1249.4571 1728.0749 692.3721 19.0269 -8451.8628 50.1570 26.3052 0.0000 3932.2539 -754.2156 299.2062 -710.2423 -713.8397 296.5618 5542.8754 4271.8105 49881.6000 4400.6653 4390.0729 ENERGY: 4850 1278.8528 1719.6169 707.1973 23.3717 -55265.0466 54.9614 26.1273 0.0000 3913.9683 -47540.9510 297.8148 -47496.8751 -47501.3411 297.7627 4665.6630 3599.9991 49881.6000 4213.7497 4190.5647 ENERGY: 4860 1273.4037 1731.5656 703.7700 32.2158 -8466.3656 57.3641 26.0060 0.0000 3878.8708 -763.1697 295.1443 -718.0877 -725.7764 296.5399 4865.0576 3635.6714 49881.6000 3681.3358 3592.7791 ENERGY: 4870 1232.1871 1752.2061 699.4027 23.2850 -55302.9627 60.5135 26.0754 0.0000 3952.7395 -47556.5535 300.7649 -47513.0405 -47514.6848 298.9649 5308.1788 3828.4849 49881.6000 4218.7953 4145.8592 ENERGY: 4880 1237.9249 1747.4089 690.0050 22.1053 -8450.5088 83.8662 26.1776 0.0000 3890.5803 -752.4407 296.0352 -707.8845 -712.7884 297.5596 5294.7842 3528.1976 49881.6000 4179.9528 4179.6477 ENERGY: 4890 1287.3517 1737.4280 691.7376 22.9781 -55288.8181 66.7754 26.2470 0.0000 3926.2698 -47530.0305 298.7509 -47485.5855 -47490.5079 296.8775 5312.3573 3366.3730 49881.6000 4009.9654 3980.8947 TIMING: 4900 CPU: 889.555, 0.107188/step Wall: 889.555, 0.107188/step, 0.00297743 hours remaining, 30812 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4900 1290.8881 1703.4644 680.9192 30.5056 -8458.3220 86.2601 26.1925 0.0000 3946.9313 -693.1607 300.3230 -648.0696 -655.7162 298.8836 6157.1012 4051.8034 49881.6000 4633.1571 4664.5063 WRITING COORDINATES TO DCD FILE AT STEP 4900 ENERGY: 4910 1281.0485 1721.7409 679.3300 24.6246 -55272.6615 81.4676 26.3481 0.0000 3958.2069 -47499.8950 301.1810 -47455.4949 -47460.6338 298.9371 5627.4981 3328.3554 49881.6000 4384.0217 4423.5008 ENERGY: 4920 1280.9731 1711.2243 694.6343 28.8741 -8497.8119 112.8606 26.3024 0.0000 3943.6101 -699.3330 300.0703 -655.8820 -656.3787 303.7047 6005.1512 3967.8161 49881.6000 4382.3485 4468.9616 ENERGY: 4930 1254.9056 1734.2033 700.4082 29.6522 -55242.3819 89.7988 26.4416 0.0000 3925.1421 -47481.8301 298.6651 -47438.3735 -47438.6059 296.9412 5625.9815 3991.3315 49881.6000 4179.4964 4219.9604 ENERGY: 4940 1294.0708 1696.1529 699.2351 27.9799 -8424.5636 81.4848 26.3957 0.0000 3908.6211 -690.6233 297.4080 -644.0300 -655.8765 302.0042 6027.5444 4811.2591 49881.6000 4779.9633 4749.0070 ENERGY: 4950 1276.6369 1760.1808 695.0965 22.8114 -55222.5428 43.1162 26.6010 0.0000 3926.3497 -47471.7503 298.7569 -47427.6284 -47429.8706 300.8439 5262.0718 4150.8389 49881.6000 4442.2302 4423.9441 ENERGY: 4960 1249.8165 1765.2372 691.8815 25.3113 -8372.0671 36.3421 26.2521 0.0000 3904.7372 -672.4892 297.1124 -627.1882 -634.5469 300.2660 4807.1861 3588.9080 49881.6000 4210.3174 4102.7003 ENERGY: 4970 1280.4665 1716.1355 696.8795 23.0118 -55206.5029 37.0029 25.7803 0.0000 3958.9534 -47468.2728 301.2378 -47424.5515 -47425.9541 301.3492 5042.9137 3783.3326 49881.6000 4258.3353 4265.1426 ENERGY: 4980 1277.2893 1692.9563 708.6673 21.8205 -8415.3104 49.7463 26.0439 0.0000 3952.3050 -686.4818 300.7319 -640.8502 -649.6296 300.9226 5890.5739 4241.7100 49881.6000 4919.2367 4853.5226 ENERGY: 4990 1275.4613 1781.8287 690.0147 27.4242 -55241.1675 69.7123 26.3897 0.0000 3895.2082 -47475.1285 296.3874 -47431.8045 -47431.3964 296.4230 6078.0371 4114.0991 49881.6000 4610.4074 4654.3814 TIMING: 5000 CPU: 897.008, 0.0745313/step Wall: 897.008, 0.0745313/step, 0 hours remaining, 30423 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1276.7541 1717.5126 694.1179 23.1319 -8498.0035 93.3391 26.4516 0.0000 3984.7656 -681.9306 303.2018 -637.7084 -640.8442 302.7554 6212.8304 4012.3037 49881.6000 5006.1920 5109.2598 WRITING COORDINATES TO DCD FILE AT STEP 5000 TCL: Writing to files with basename heat. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 5000 WRITING COORDINATES TO OUTPUT FILE AT STEP 5000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 5000 TCL: Setting parameter langevinPiston to on TCL: Running for 5000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1276.7541 1717.5126 694.1179 23.1319 -8498.0035 93.3391 26.4516 0.0000 3984.7656 -681.9306 303.2018 -637.9092 -640.0959 303.2018 6212.2708 4010.4871 49881.6000 6212.2708 4010.4871 ENERGY: 5010 1250.0708 1773.3668 674.5265 25.2014 -55158.4250 -20.6780 25.9739 0.0000 3961.0559 -47468.9075 301.3977 -47425.1360 -47426.0665 299.8582 4538.3846 2685.3907 50220.5031 3718.2174 3780.6890 ENERGY: 5020 1294.5660 1815.8173 671.4440 26.4263 -8134.8492 -220.4484 24.7814 0.0000 4008.0022 -514.2604 304.9699 -471.8801 -468.0391 301.7567 2203.5684 782.6944 51510.7015 1877.5455 1886.9036 ENERGY: 5030 1341.4536 1887.7404 684.4931 23.3536 -54758.6710 -303.9071 23.8160 0.0000 3929.1372 -47172.5842 298.9690 -47130.0137 -47127.9311 301.8475 1943.3058 896.3807 52594.4355 1274.3373 1218.1022 ENERGY: 5040 1406.1183 1878.4855 678.1965 19.0157 -7668.6997 -441.5291 22.3902 0.0000 3990.9422 -115.0805 303.6718 -73.1754 -69.5279 301.9208 -760.0108 -1508.3929 54270.5210 -183.4187 -238.5237 ENERGY: 5050 1378.8709 1921.6343 671.5652 24.0619 -54321.1187 -447.1819 21.2135 0.0000 4018.8117 -46732.1431 305.7924 -46690.2217 -46687.6711 305.9051 162.0532 -652.5426 55172.3367 -784.1524 -893.9635 ENERGY: 5060 1349.1395 1943.4311 684.3205 24.9428 -7475.3256 -423.9215 20.1409 0.0000 4038.2008 160.9284 307.2677 203.1395 204.1111 304.6986 794.8522 -199.5908 56062.5897 16.0385 -57.4144 ENERGY: 5070 1343.1862 1939.6083 684.9613 24.7415 -54221.5743 -383.9487 19.7859 0.0000 4054.6393 -46538.6005 308.5185 -46497.4978 -46493.5519 309.1389 524.8368 -893.9859 56601.0450 -206.6244 -208.3796 ENERGY: 5080 1323.7310 1882.6381 687.5046 23.2601 -7366.8876 -348.7636 19.2727 0.0000 4057.3836 278.1389 308.7273 318.7409 324.6624 310.6859 1434.5278 -34.3507 57109.5849 -156.7272 -130.3300 ENERGY: 5090 1317.4175 1872.2463 676.1863 22.1279 -54119.6808 -322.0888 19.5352 0.0000 4045.1667 -46489.0897 307.7978 -46447.0206 -46447.2698 308.0575 1912.8494 578.7779 57585.3669 969.7658 1054.1669 Info: Initial time: 2 CPUs 0.0745312 s/step 0.86263 days/ns 30933 kB memory TIMING: 5100 CPU: 904.797, 0.0745313/step Wall: 904.797, 0.0745313/step, 0.101445 hours remaining, 30933 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5100 1293.8929 1853.6324 676.8572 29.2235 -7264.7089 -334.6851 19.1288 0.0000 4098.2044 371.5451 311.8334 412.3091 416.5624 310.9582 106.3969 -982.8658 58492.4847 -301.8904 -294.2246 WRITING COORDINATES TO DCD FILE AT STEP 5100 ENERGY: 5110 1246.3344 1814.4776 680.1524 22.8116 -54043.1566 -290.7108 18.8160 0.0000 4152.1649 -46399.1104 315.9393 -46357.5092 -46356.5382 312.8088 1363.3722 662.4341 58965.8109 11.4613 9.2204 ENERGY: 5120 1297.0926 1818.9356 685.8265 27.4725 -7198.7692 -287.1763 18.2580 0.0000 4091.0535 452.6931 311.2893 496.3615 488.7286 311.6531 837.5284 303.9822 59819.8222 543.0693 492.5997 ENERGY: 5130 1274.5534 1853.5730 681.3293 27.9821 -53912.6995 -282.8015 17.9504 0.0000 4094.7889 -46245.3239 311.5735 -46204.8263 -46200.1825 311.8815 250.3539 -238.2536 60516.6420 -93.4875 -165.0715 ENERGY: 5140 1287.6902 1842.4737 679.4737 24.1766 -7126.4073 -247.2337 17.6227 0.0000 4101.9528 579.7487 312.1186 623.3306 615.7301 312.9243 988.5173 335.9715 61329.4899 64.0042 31.3284 ENERGY: 5150 1237.7233 1837.5004 700.8698 24.9276 -53849.5878 -213.2723 17.5430 0.0000 4118.3443 -46125.9517 313.3659 -46083.9114 -46086.0334 314.2799 756.3288 -111.3616 61932.0508 680.6444 649.7358 ENERGY: 5160 1303.3252 1819.6026 694.3854 29.7402 -7084.9894 -192.4950 17.3698 0.0000 4080.0929 667.0318 310.4553 711.1773 701.5177 312.4853 410.3491 -569.1563 62721.7467 -73.5046 -59.7161 ENERGY: 5170 1284.6411 1822.7939 703.3542 32.5619 -53818.8621 -153.2427 17.0527 0.0000 4025.2681 -46086.4331 306.2837 -46041.7972 -46054.1001 311.4010 1104.5313 43.2611 63183.9640 165.1164 171.2463 ENERGY: 5180 1246.5216 1785.0010 684.4005 32.5823 -7005.7187 -149.2690 16.3091 0.0000 4092.7474 702.5741 311.4182 745.4988 740.7799 310.2824 1108.9349 77.7812 64013.2965 643.3193 655.3148 ENERGY: 5190 1259.4383 1790.0808 697.0795 24.5210 -53722.3412 -146.6599 16.0167 0.0000 4079.2657 -46002.5993 310.3924 -45960.5748 -45962.1684 308.6511 699.4952 -282.4603 64720.8140 190.3601 210.5725 Info: Initial time: 2 CPUs 0.10375 s/step 1.20081 days/ns 30825 kB memory TIMING: 5200 CPU: 915.172, 0.10375/step Wall: 915.172, 0.10375/step, 0.138333 hours remaining, 30825 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200 1302.7655 1782.8113 718.1441 27.2609 -6912.9222 -139.2949 15.5739 0.0000 4044.4175 838.7562 307.7408 882.7720 872.3158 311.2222 1062.2989 269.1446 65748.1258 355.3906 347.8985 WRITING COORDINATES TO DCD FILE AT STEP 5200 ENERGY: 5210 1262.2537 1798.3138 712.0008 30.1386 -53591.1585 -159.4286 15.4368 0.0000 4034.1777 -45898.2657 306.9616 -45854.4652 -45864.3468 311.1956 590.0758 -203.2085 66563.6425 350.9502 327.8021 ENERGY: 5220 1223.9138 1822.1642 703.0591 36.2575 -6769.5548 -154.2421 14.9425 0.0000 4059.4436 935.9839 308.8841 978.7807 973.0594 306.2467 757.5299 -165.0712 67645.6072 -181.0485 -238.5682 ENERGY: 5230 1196.3967 1820.8826 723.4513 29.6454 -53520.6053 -124.9678 14.6590 0.0000 4120.0965 -45740.4416 313.4992 -45700.4939 -45694.9492 310.5922 2365.5664 1364.0637 68354.2713 892.6903 898.2030 ENERGY: 5240 1266.8359 1860.3219 730.1573 27.3931 -6650.1845 -149.6339 15.2052 0.0000 3988.3988 1088.4938 303.4783 1131.7496 1124.2533 305.7446 458.1609 -559.3868 69866.0975 637.3551 618.0854 ENERGY: 5250 1278.7342 1812.7531 732.9183 27.1839 -53358.5316 -136.9082 15.4516 0.0000 4032.8971 -45595.5017 306.8642 -45555.0107 -45551.1488 307.4063 428.0860 -558.5301 70845.9906 -494.7460 -514.7076 ENERGY: 5260 1249.5479 1815.4768 713.8439 23.4863 -6563.5973 -138.6933 15.4904 0.0000 4098.7720 1214.3268 311.8766 1252.6524 1264.4042 307.3752 314.6282 -641.0235 72144.5388 47.8941 35.9052 ENERGY: 5270 1218.3258 1854.8396 710.4214 25.0471 -53272.6162 -104.3956 15.8331 0.0000 4104.8972 -45447.6476 312.3427 -45406.9671 -45405.5115 308.9400 569.5285 -308.7809 72955.7059 35.1398 41.3483 ENERGY: 5280 1261.3317 1829.0866 698.6900 22.3757 -6466.1479 -105.2476 15.9805 0.0000 4106.9390 1363.0079 312.4980 1403.5176 1405.0171 311.2384 -20.4562 -674.2208 74065.7854 -128.8341 -117.2543 ENERGY: 5290 1267.1372 1838.0504 697.6739 25.4932 -53191.0730 -81.9296 15.8065 0.0000 4080.1143 -45348.7272 310.4569 -45306.0377 -45313.8263 311.5088 633.2070 116.6056 74654.2709 -9.0990 -51.8859 Info: Initial time: 2 CPUs 0.0975781 s/step 1.12938 days/ns 30961 kB memory TIMING: 5300 CPU: 924.93, 0.0975781/step Wall: 924.93, 0.0975781/step, 0.127394 hours remaining, 30961 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5300 1302.1446 1827.9055 702.0994 28.2073 -6457.0012 -55.2483 15.6165 0.0000 4071.6122 1435.3360 309.8100 1476.5186 1474.6937 310.8231 322.9559 -210.9893 75708.5838 135.1564 100.3909 WRITING COORDINATES TO DCD FILE AT STEP 5300 ENERGY: 5310 1243.2046 1812.8227 712.5302 26.8642 -53153.8713 2.8061 15.9520 0.0000 4080.0879 -45259.6035 310.4549 -45217.2112 -45224.0419 311.0866 1457.7969 803.1073 76432.5630 402.3339 377.3370 ENERGY: 5320 1246.5048 1830.0631 721.4861 30.0877 -6375.0499 -3.2076 16.0726 0.0000 4059.6671 1525.6240 308.9011 1567.2988 1563.7018 309.6886 770.9504 143.2895 77780.8940 796.9387 777.3473 ENERGY: 5330 1256.6996 1766.9056 719.9138 24.4824 -53085.2808 28.0639 15.7811 0.0000 4153.4998 -45119.9346 316.0409 -45081.3350 -45072.8113 308.2596 658.6608 -124.2515 78762.8969 220.5825 188.5310 ENERGY: 5340 1268.2476 1880.2044 716.6605 30.6968 -6277.4623 -1.2578 15.9101 0.0000 4045.0500 1678.0492 307.7889 1719.2796 1717.1689 308.9608 660.8872 -297.5570 80208.8149 123.6194 119.7440 ENERGY: 5350 1293.1930 1854.7650 726.8864 30.5527 -52912.2604 2.9769 16.4593 0.0000 4020.9069 -44966.5203 305.9518 -44925.8331 -44925.8478 309.7424 955.0150 -38.2788 81369.2657 550.3061 592.6737 ENERGY: 5360 1307.3346 1843.5618 740.5908 22.1172 -6133.8652 -44.7100 16.7012 0.0000 4090.7048 1842.4351 311.2628 1883.7952 1880.8373 309.8769 -346.6962 -1075.7748 83216.4159 -371.3063 -366.0892 ENERGY: 5370 1283.4344 1830.5943 757.9115 33.8618 -52838.7556 -7.9504 17.0499 0.0000 4152.4240 -44771.4299 315.9590 -44731.8542 -44728.5897 313.8614 886.6718 378.1906 84076.1506 133.0397 133.3609 ENERGY: 5380 1259.9598 1896.7623 744.3183 28.5038 -6123.3326 6.8738 17.1763 0.0000 4174.6517 2004.9134 317.6503 2045.8910 2043.0731 317.6509 639.8919 294.9282 85370.6943 533.2945 513.0222 ENERGY: 5390 1300.8560 1809.6812 733.3532 28.6563 -52822.3881 85.2072 17.1198 0.0000 4208.2445 -44639.2699 320.2064 -44597.0287 -44605.6932 316.4374 657.9166 243.4637 86275.2265 308.4232 233.7206 Info: Benchmark time: 2 CPUs 0.0762891 s/step 0.882975 days/ns 30925 kB memory TIMING: 5400 CPU: 932.559, 0.0762891/step Wall: 932.559, 0.0762891/step, 0.0974805 hours remaining, 30925 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5400 1322.0897 1878.2470 731.5173 33.9992 -6123.0281 119.0913 17.6173 0.0000 4113.0726 2092.6063 312.9647 2133.8009 2129.3459 315.9744 1011.8950 417.5495 87513.5754 229.9499 202.7234 WRITING COORDINATES TO DCD FILE AT STEP 5400 ENERGY: 5410 1283.2160 1855.8198 732.2697 33.9967 -52795.1845 134.2535 18.3306 0.0000 4139.3555 -44597.9427 314.9646 -44557.1693 -44559.4251 318.3630 1420.7028 628.8083 88727.5217 888.9524 885.9780 ENERGY: 5420 1274.7933 1868.9663 735.3921 26.6458 -5970.8637 64.3097 18.7539 0.0000 4181.6525 2199.6499 318.1830 2240.0778 2239.6673 316.6772 128.0652 -629.3177 91139.0130 63.0591 93.8338 ENERGY: 5430 1283.1689 1827.0607 736.3237 25.8008 -52558.2481 56.9024 19.4096 0.0000 4235.4057 -44374.1762 322.2731 -44333.9879 -44333.7412 317.3806 462.8510 -120.2877 92717.4597 -75.8821 -70.4346 ENERGY: 5440 1359.9195 1859.9284 743.6593 27.9823 -5869.9304 15.3510 20.1465 0.0000 4234.6731 2391.7297 322.2174 2432.7164 2429.8169 323.1069 -235.2799 -550.2685 94865.9695 -162.2678 -168.9364 ENERGY: 5450 1335.2462 1876.1693 746.9663 28.2046 -52575.2912 84.1224 20.2127 0.0000 4237.6027 -44246.7671 322.4403 -44205.9803 -44208.5043 322.9837 621.1459 310.5366 96076.2679 131.6878 98.9300 ENERGY: 5460 1336.0602 1884.5718 750.8874 30.3339 -5806.0606 85.0394 21.4341 0.0000 4178.1248 2480.3908 317.9146 2521.2761 2518.8320 320.2586 85.9509 -247.7493 98154.1611 165.7502 136.7729 ENERGY: 5470 1320.9283 1893.0273 742.9197 28.2755 -52403.3772 116.9892 22.0974 0.0000 4149.9379 -44129.2019 315.7698 -44088.5975 -44089.5702 316.6228 542.7689 126.5203 99464.0404 -46.8817 -65.6486 ENERGY: 5480 1368.4059 1891.4228 744.3056 24.8846 -5761.2919 132.7734 22.8952 0.0000 4198.8160 2622.2114 319.4890 2664.2800 2657.5062 320.7285 906.4067 443.3040 101331.4648 378.3460 356.9937 ENERGY: 5490 1336.9851 1927.1422 745.2567 23.3205 -52409.5446 159.6917 23.2395 0.0000 4223.6545 -43970.2544 321.3789 -43929.2926 -43931.3453 321.1639 1125.5092 565.8184 102697.0753 386.4130 382.0013 Info: Benchmark time: 2 CPUs 0.0667187 s/step 0.772208 days/ns 31018 kB memory TIMING: 5500 CPU: 939.23, 0.0667188/step Wall: 939.23, 0.0667188/step, 0.0833984 hours remaining, 31018 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500 1359.0117 1893.2675 758.1016 26.0525 -5707.9759 147.0863 24.2010 0.0000 4243.1497 2742.8944 322.8623 2786.2741 2775.2281 327.1513 496.8427 -77.2075 104912.1190 111.7641 116.9414 WRITING COORDINATES TO DCD FILE AT STEP 5500 ENERGY: 5510 1301.3135 1927.7485 761.7790 32.2303 -52338.0965 174.3950 24.6716 0.0000 4247.8183 -43868.1404 323.2176 -43827.5550 -43827.8604 324.0727 773.5974 270.4833 106379.5126 -36.6913 -13.7994 ENERGY: 5520 1323.9789 1914.2858 758.1417 27.4943 -5693.3219 181.7174 25.0328 0.0000 4267.7895 2805.1185 324.7372 2846.1834 2843.8452 324.5406 373.5561 10.4886 108313.4011 165.4076 166.6958 ENERGY: 5530 1307.0713 1940.4234 768.2804 20.6370 -52319.8967 224.4590 25.5687 0.0000 4253.5237 -43779.9332 323.6517 -43737.3708 -43745.3451 323.5676 456.2553 246.6355 109536.7346 117.6427 120.5606 ENERGY: 5540 1308.9956 1882.4940 785.1502 29.0763 -5662.4637 244.0577 25.7490 0.0000 4232.4518 2845.5110 322.0483 2888.2556 2879.5901 324.3653 518.2972 355.6969 111324.6626 374.2756 354.1910 ENERGY: 5550 1301.7114 1911.6729 784.4162 27.7270 -52287.6395 276.8101 26.3810 0.0000 4234.8716 -43724.0492 322.2325 -43683.2261 -43684.3528 322.8841 720.9293 581.8358 112955.3061 425.9635 413.7706 ENERGY: 5560 1307.9397 1926.0632 789.2585 27.9372 -5597.1298 220.9312 27.1870 0.0000 4277.8750 2980.0620 325.5046 3020.1282 3021.8226 323.5905 515.6435 324.9991 115622.4933 268.9836 249.8305 ENERGY: 5570 1277.1387 2002.8553 802.3002 30.1073 -52154.7476 197.6364 27.8335 0.0000 4247.0441 -43569.8322 323.1587 -43531.0303 -43523.1844 321.0169 471.6845 243.9341 117574.6566 282.6445 269.1263 ENERGY: 5580 1348.5698 1947.3741 802.8027 25.3504 -5442.4479 154.1621 28.8454 0.0000 4281.9527 3146.6093 325.8149 3184.1723 3196.5562 324.5238 -49.7513 -297.8116 120603.3565 29.8981 31.0746 ENERGY: 5590 1344.3339 1948.3270 801.6287 25.2151 -51981.0130 150.7197 28.8178 0.0000 4302.1550 -43379.8159 327.3521 -43340.9962 -43334.3273 324.4805 217.2611 -0.2640 122498.8038 10.3123 18.1984 Info: Benchmark time: 2 CPUs 0.0494531 s/step 0.572374 days/ns 31073 kB memory TIMING: 5600 CPU: 944.176, 0.0494531/step Wall: 944.176, 0.0494531/step, 0.0604427 hours remaining, 31073 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600 1324.9029 1959.4169 821.3182 24.7292 -5309.0655 147.0427 30.0558 0.0000 4277.1213 3275.5215 325.4472 3314.9425 3319.3486 325.4970 148.6813 -103.2528 125034.9352 9.0254 16.1467 WRITING COORDINATES TO DCD FILE AT STEP 5600 ENERGY: 5610 1272.8914 1968.4966 813.5992 24.0115 -51953.3311 224.9660 30.2914 0.0000 4343.9555 -43275.1195 330.5327 -43237.5861 -43226.0634 328.0905 751.6766 523.9603 126588.3237 397.8278 408.9919 ENERGY: 5620 1320.1972 1955.1081 824.7525 22.8440 -5342.2803 199.9948 30.9708 0.0000 4377.9723 3389.5594 333.1210 3425.8087 3441.3619 330.7593 -109.0212 -182.3283 129596.1342 91.9858 103.0348 ENERGY: 5630 1333.8509 1913.4900 808.4633 23.3300 -51908.5057 249.2698 31.4198 0.0000 4392.3657 -43156.3162 334.2162 -43116.6331 -43114.4157 332.0599 285.8942 312.9377 131482.6870 7.0754 -17.2044 ENERGY: 5640 1337.6866 1966.0292 812.1928 23.1804 -5320.1065 250.0370 32.7633 0.0000 4393.3123 3495.0952 334.2882 3536.1736 3533.4659 335.7331 165.5064 192.7236 134439.6068 261.2178 237.8589 ENERGY: 5650 1322.0877 1972.2012 789.3459 23.8124 -51875.0670 295.1912 33.5827 0.0000 4420.0015 -43018.8444 336.3190 -42975.5287 -42987.2484 337.4703 470.5801 478.4671 136587.2463 273.8596 263.8637 ENERGY: 5660 1367.2206 1924.5030 802.6651 24.2557 -5256.0579 281.5203 35.1666 0.0000 4476.0739 3655.3472 340.5856 3694.9632 3697.7085 339.7672 278.7473 251.5842 139804.7377 362.4588 346.5651 ENERGY: 5670 1387.0539 1937.1582 819.1015 27.8312 -51749.7582 279.4492 36.4143 0.0000 4397.4196 -42865.3303 334.6008 -42824.5694 -42825.8211 337.9050 299.4572 223.8242 142412.6868 84.9184 74.8792 ENERGY: 5680 1364.5197 2016.6406 820.6469 27.5527 -5154.9946 251.2828 37.2059 0.0000 4426.7637 3789.6176 336.8336 3827.9155 3835.5429 336.7314 250.2142 85.6915 146221.2479 112.5600 111.6704 ENERGY: 5690 1369.8245 2017.3725 826.8793 36.0412 -51667.7837 254.1012 37.3268 0.0000 4382.4485 -42743.7897 333.4616 -42701.6744 -42708.4655 337.5061 457.1046 305.3753 148832.0856 185.2019 195.1362 TIMING: 5700 CPU: 950.156, 0.0598047/step Wall: 950.156, 0.0598047/step, 0.0714334 hours remaining, 31210 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5700 1381.3972 1988.2858 817.5382 28.8122 -5004.8817 199.2788 38.8902 0.0000 4421.7284 3871.0491 336.4504 3911.7845 3910.8579 336.8794 -366.1054 -435.7847 152839.3500 -196.7107 -188.8153 WRITING COORDINATES TO DCD FILE AT STEP 5700 ENERGY: 5710 1367.5265 1934.4728 824.6636 31.9591 -51571.3371 249.6334 39.8436 0.0000 4472.6550 -42650.5832 340.3254 -42610.4212 -42608.7734 338.8685 214.4038 247.1838 155028.0858 -114.3721 -128.5466 ENERGY: 5720 1348.5931 1978.2238 816.6552 25.6453 -5004.3592 230.2788 40.9092 0.0000 4509.5638 3945.5100 343.1339 3985.7850 3986.7662 341.6691 158.2364 210.0790 158201.5957 229.7479 207.7951 ENERGY: 5730 1365.8180 2004.9976 823.8146 31.8343 -51488.7881 258.5829 41.8036 0.0000 4393.7555 -42568.1816 334.3220 -42527.3118 -42527.8203 340.0256 168.6239 153.4525 160654.9093 209.9248 180.7788 ENERGY: 5740 1377.2969 1995.5198 827.2932 27.1102 -4947.4003 228.1230 42.8430 0.0000 4447.5572 3998.3429 338.4158 4040.1530 4036.0654 338.9673 -52.9569 -146.7801 164030.9552 -17.1666 -30.9455 ENERGY: 5750 1343.5112 1985.6948 840.3825 27.0934 -51511.4219 256.8861 42.7130 0.0000 4456.2260 -42558.9150 339.0754 -42517.7637 -42519.7105 341.0612 642.2230 432.1569 166078.9435 244.6657 238.9929 ENERGY: 5760 1376.3159 1957.8826 853.2247 32.1709 -4943.1931 266.2592 44.1628 0.0000 4426.3793 4013.2022 336.8043 4052.8009 4056.7360 336.6485 183.6438 -62.4557 169796.7407 229.1374 225.5511 ENERGY: 5770 1360.2037 1936.4356 820.6576 22.8329 -51447.4492 292.0240 44.8799 0.0000 4476.3585 -42494.0570 340.6073 -42452.4645 -42457.6419 338.5369 546.9111 264.5462 172149.4825 90.1053 97.5342 ENERGY: 5780 1365.4832 1913.6913 822.3793 34.0110 -4832.7855 246.3954 45.9836 0.0000 4521.3484 4116.5068 344.0305 4156.3464 4158.0026 341.2618 235.0318 25.3651 176071.8755 71.3594 79.4055 ENERGY: 5790 1339.1428 1959.9040 833.2255 40.0643 -51315.7502 260.5016 47.0697 0.0000 4483.4662 -42352.3759 341.1481 -42313.3224 -42309.0503 341.9586 265.5075 61.1211 178992.9753 -34.2906 -34.6217 TIMING: 5800 CPU: 954.754, 0.0459766/step Wall: 954.754, 0.0459766/step, 0.0536393 hours remaining, 31291 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5800 1360.8411 2002.5997 833.1155 28.6327 -4772.3825 228.8261 49.0853 0.0000 4479.0000 4209.7179 340.8082 4250.3771 4248.5956 341.4723 105.9211 -4.9569 182911.6333 -165.3089 -171.3486 WRITING COORDINATES TO DCD FILE AT STEP 5800 ENERGY: 5810 1364.3536 1931.6402 823.4618 24.0095 -51276.0464 274.8741 49.7738 0.0000 4504.4611 -42303.4724 342.7456 -42259.9787 -42272.6834 344.6382 451.4146 400.5266 185222.1014 198.7665 204.2580 ENERGY: 5820 1374.5430 2009.0373 813.4024 27.9398 -4761.3625 254.9099 51.8019 0.0000 4431.7955 4202.0672 337.2164 4241.8464 4244.0361 338.3063 -55.0655 -111.2578 188754.0480 -14.5195 -32.9959 ENERGY: 5830 1312.7764 2003.8664 806.2539 28.5810 -51301.5783 327.6519 52.8548 0.0000 4444.5257 -42325.0682 338.1851 -42285.4502 -42282.4442 340.5894 344.4262 234.4678 190603.2602 174.6138 170.4045 ENERGY: 5840 1341.5892 1955.1780 806.4928 31.9418 -4780.8695 303.5292 54.0436 0.0000 4501.5832 4213.4883 342.5266 4254.0045 4253.6004 338.5669 106.4298 -35.7412 194049.9838 210.8546 216.8620 ENERGY: 5850 1331.8308 1945.0847 816.9589 27.9531 -51245.4616 331.2548 54.3207 0.0000 4496.0569 -42242.0018 342.1061 -42200.6095 -42204.4177 338.3284 395.4752 253.3232 196764.5214 195.0900 192.5153 ENERGY: 5860 1373.5493 1959.1049 819.6488 33.4130 -4726.7771 286.7240 55.2383 0.0000 4532.1177 4333.0189 344.8500 4372.4841 4375.5205 343.4482 217.4746 90.7461 201548.1678 186.1742 186.3466 ENERGY: 5870 1343.1807 2030.3624 815.5236 27.7584 -51175.5650 275.7028 55.2700 0.0000 4492.7728 -42134.9943 341.8562 -42094.5964 -42095.4652 340.8023 278.0087 173.9280 204975.4522 72.3938 65.0401 ENERGY: 5880 1386.8927 2001.3413 814.7889 23.2146 -4647.9331 294.6882 56.8725 0.0000 4509.4097 4439.2748 343.1221 4481.0652 4475.1830 342.0295 212.8111 131.9087 209552.2243 -25.8985 -25.0133 ENERGY: 5890 1364.3454 2017.4510 829.8416 32.3400 -51141.1638 284.2185 58.8892 0.0000 4552.2623 -42001.8158 346.3828 -41961.7783 -41960.2872 345.1592 119.1443 58.7489 212633.3267 82.7389 78.9984 TIMING: 5900 CPU: 958.699, 0.0394531/step Wall: 958.699, 0.0394531/step, 0.0449327 hours remaining, 31334 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5900 1378.0902 2052.3068 825.8008 33.0029 -4633.7371 267.5983 60.3981 0.0000 4559.6173 4543.0771 346.9424 4584.4062 4580.5063 346.5693 15.2304 -20.0448 216494.1771 -75.1554 -87.2285 WRITING COORDINATES TO DCD FILE AT STEP 5900 ENERGY: 5910 1351.7073 1999.9774 815.1085 26.3589 -51143.5489 318.4107 60.8343 0.0000 4624.3794 -41946.7724 351.8702 -41907.4240 -41902.8615 347.6100 146.0604 78.9165 218768.0682 117.6625 105.4041 ENERGY: 5920 1378.6593 2075.1177 817.3784 24.6108 -4659.8546 283.8808 61.8469 0.0000 4536.1733 4517.8124 345.1586 4560.3361 4553.4351 346.4947 -26.5153 -175.5685 222397.9843 62.3528 49.1244 ENERGY: 5930 1323.7673 1990.1873 827.3589 29.8404 -51111.3919 340.2863 61.7610 0.0000 4566.5931 -41971.5974 347.4732 -41931.2200 -41929.5864 348.0231 351.3989 152.9781 224492.3988 64.0078 65.4797 ENERGY: 5940 1330.9839 2001.5658 817.8240 28.3980 -4662.7459 315.0244 62.6637 0.0000 4577.0913 4470.8051 348.2720 4510.5812 4515.4378 345.3197 285.7870 90.5305 228184.2167 207.0580 204.1261 ENERGY: 5950 1345.0477 1978.9640 808.1714 21.4227 -51112.3007 344.4959 62.7322 0.0000 4538.7754 -42012.6913 345.3566 -41971.0412 -41973.3609 344.9173 234.0793 64.3283 231238.6578 25.4330 28.6704 ENERGY: 5960 1383.2131 2022.1165 814.7769 30.5633 -4650.1010 336.0381 63.9616 0.0000 4406.2484 4406.8169 335.2726 4449.0151 4445.2681 340.9716 289.4521 171.6271 235369.3606 57.1642 58.5777 FATAL ERROR: Periodic cell has become too small for original patch grid! Possible solutions are to restart from a recent checkpoint, increase margin, or disable useFlexibleCell for liquid simulation. p0_4974: p4_error: : 1 p1_4978: p4_error: : 1 p0_4974: (989.289062) net_send: could not write to fd=4, errno = 32