Charm++> No provisioning arguments specified. Running with a single PE. Use +auto-provision to fully subscribe resources or +p1 to silence this message. Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads (PEs) Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.10.1-0-gcc60a79-namd-charm-6.10.1-build-2020-Mar-05-18422 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 hosts Charm++> cpu topology info is gathered in 0.001 seconds. Info: NAMD Git-2020-04-21 for Linux-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 61001 for multicore-linux-x86_64-iccstatic Info: Built Tue Apr 21 02:26:01 CDT 2020 by jim on belfast.ks.uiuc.edu Info: 1 NAMD Git-2020-04-21 Linux-x86_64-multicore 1 exp-1-21 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00326231 s CkLoopLib is used in SMP with simple dynamic scheduling (converse-level notification) Info: 58.5547 MB of memory in use based on /proc/self/stat Info: Configuration file is /scratch/xiaogenz/job_5693197/adk-step1.namd Info: Changed directory to /scratch/xiaogenz/job_5693197 TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME adk-step1.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME adk-step1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME adk-step1.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 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 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GRID FORCE ACTIVE Info: Please include this reference in published work using Info: the Gridforce module of NAMD: David Wells, Volha Abramkina, Info: and Aleksei Aksimentiev, J. Chem. Phys. 127:125101-10 (2007). Info: MGRIDFORCE key 0 Info: Potfile /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-grid.dx Info: Scale 1 1 1 Info: File /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf-grid.pdb Info: Col O Info: ChargeCol B Info: VOffset 0 0 0 Info: Continuous K1 FALSE Info: Continuous K2 FALSE Info: Continuous K3 FALSE Info: Volts FALSE Info: Gridforce-Lite FALSE Info: Gridforce-CheckSize TRUE Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1631156149 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 132 BONDS Info: 362 ANGLES Info: 702 DIHEDRAL Info: 35 IMPROPER Info: 6 CROSSTERM Info: 53 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.0724849 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds-chaira.txt Info: READ 11 EXTRA BONDS Info: READ 11 EXTRA ANGLES Warning: EXTRA ANGLES ARE COSINE-BASED BY DEFAULT TO MATCH PREVIOUS VERSIONS Warning: FOR NORMAL HARMONIC EXTRA ANGLES SET extraBondsCosAngles off Info: READ 402 EXTRA DIHEDRALS Info: READ 664 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00562894 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 4898 ATOMS Info: 4960 BONDS Info: 8924 ANGLES Info: 13476 DIHEDRALS Info: 1536 IMPROPERS Info: 316 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 14694 DEGREES OF FREEDOM Info: 2485 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2485 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 35388.7 amu Info: TOTAL CHARGE = -7 e Info: ***************************** Info: Info: Entering startup at 0.147462 s, 65.9883 MB of memory in use Info: Startup phase 0 took 7.7165e-05 s, 65.9883 MB of memory in use Info: ADDED 26721 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00341786 s, 66.4883 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 705 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 5.9557e-22 AT 9.99687 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.80795e-17 AT 9.99687 Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000290185 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.36772e-31 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.31322e-16 AT 9.99687 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.55429e-25 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 4.84505e-17 AT 9.99687 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00377068 AT 9.07951 Info: Startup phase 2 took 0.000299875 s, 66.8164 MB of memory in use Info: Startup phase 3 took 1.623e-05 s, 66.8164 MB of memory in use Info: Startup phase 4 took 1.4027e-05 s, 66.8164 MB of memory in use Info: Startup phase 5 took 1.2373e-05 s, 66.8164 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS -50.677 -29.747 -39.412 -6.339 25.163 1.693 Info: ADJUSTED ATOMS MINMAX IS -44.8711 -20.4439 -33.0892 -15.1699 21.5249 -3.88675 Info: PATCH GRID IS 3 BY 4 BY 3 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0122998 0.024058 0.079046 Info: LARGEST PATCH (19) HAS 385 ATOMS Info: TORUS A SIZE 1 USING 0 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.00267232 s, 67.7812 MB of memory in use Info: Startup phase 7 took 1.8084e-05 s, 67.7812 MB of memory in use Info: Startup phase 8 took 3.3203e-05 s, 67.7812 MB of memory in use Info: Startup phase 9 took 1.3585e-05 s, 67.7812 MB of memory in use Info: Startup phase 10 took 1.1802e-05 s, 67.7812 MB of memory in use Info: Startup phase 11 took 1.2604e-05 s, 67.7812 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 3.8944e-05 s, 67.7812 MB of memory in use Info: CREATING 484 COMPUTE OBJECTS Info: Startup phase 13 took 0.000908703 s, 68.8125 MB of memory in use Info: Startup phase 14 took 2.8453e-05 s, 68.8125 MB of memory in use Info: Startup phase 15 took 8.0602e-05 s, 73.4453 MB of memory in use Info: Finished startup at 0.155118 s, 73.4453 MB of memory in use TCL: Minimizing for 2000 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 1768.1256 2753.8503 3254.6835 230.4405 -35.2081 3521.6761 0.0000 7930.7597 0.0000 19424.3277 0.0000 19424.3277 19424.3277 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 469611 TO 469.611 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 1820.7126 2651.1922 4186.6531 131.7402 -35.4812 3412.5706 0.0000 7945.3533 0.0000 20112.7410 0.0000 20112.7410 20112.7410 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126226 DU 0 688.413 DUDX -469611 -469611 1.5446e+06 PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 1764.9359 2717.3256 3299.7367 184.7819 -35.2712 3490.6722 0.0000 7934.1287 0.0000 19356.3098 0.0000 19356.3098 19356.3098 0.0000 LINE MINIMIZER BRACKET: DX 0.000292006 0.000970249 DU -68.0179 756.431 DUDX -469611 3493.08 1.5446e+06 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 1764.8431 2720.6313 3290.5450 188.7375 -35.2648 3493.6137 0.0000 7933.7916 0.0000 19356.8972 0.0000 19356.8972 19356.8972 0.0000 LINE MINIMIZER BRACKET: DX 2.92006e-05 0.000970249 DU -0.587402 756.431 DUDX -43731.1 3493.08 1.5446e+06 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 1764.9225 2717.6527 3298.7708 185.1713 -35.2705 3490.9648 0.0000 7934.0950 0.0000 19356.3065 0.0000 19356.3065 19356.3065 0.0000 LINE MINIMIZER BRACKET: DX 2.62805e-05 2.92006e-06 DU -0.590717 0.00331449 DUDX -43731.1 -1228.09 3493.08 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 1764.9259 2717.5676 3299.0208 185.0700 -35.2707 3490.8887 0.0000 7934.1037 0.0000 19356.3061 0.0000 19356.3061 19356.3061 0.0000 LINE MINIMIZER BRACKET: DX 7.58747e-07 2.16131e-06 DU -0.000432538 0.00374703 DUDX -1228.09 -1.31248 3493.08 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 205008 TO 205.008 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 1756.5219 2750.8138 3712.6781 331.3648 -35.4713 3472.8139 0.0000 7950.7330 0.0000 19939.4542 0.0000 19939.4542 19939.4542 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162045 DU 0 583.148 DUDX -205008 -205008 916342 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 1755.1691 2717.1477 3270.9557 202.0410 -35.3075 3479.0952 0.0000 7937.1155 0.0000 19326.2167 0.0000 19326.2167 19326.2167 0.0000 LINE MINIMIZER BRACKET: DX 0.000294052 0.0013264 DU -30.0894 613.237 DUDX -205008 577.944 916342 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 1755.9825 2717.0620 3271.6880 200.1495 -35.3038 3480.1105 0.0000 7936.8142 0.0000 19326.5028 0.0000 19326.5028 19326.5028 0.0000 LINE MINIMIZER BRACKET: DX 2.94052e-05 0.0013264 DU -0.286053 613.237 DUDX -20032.4 577.944 916342 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 1755.2488 2717.1379 3271.0081 201.8499 -35.3071 3479.1951 0.0000 7937.0853 0.0000 19326.2181 0.0000 19326.2181 19326.2181 0.0000 LINE MINIMIZER BRACKET: DX 2.94052e-06 0.0013264 DU -0.00134345 613.237 DUDX -1483.43 577.944 916342 PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 1755.1914 2717.1450 3270.9699 201.9876 -35.3074 3479.1230 0.0000 7937.1071 0.0000 19326.2165 0.0000 19326.2165 19326.2165 0.0000 LINE MINIMIZER BRACKET: DX 2.11939e-06 8.21138e-07 DU -0.00158403 0.00024058 DUDX -1483.43 2.30144 577.944 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 216423 TO 216.423 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 1758.6299 2684.7531 3636.8565 188.7331 -35.4441 3426.2214 0.0000 7946.1550 0.0000 19605.9050 0.0000 19605.9050 19605.9050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000971312 DU 0 279.689 DUDX -216423 -216423 768543 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 1752.8107 2707.6962 3284.6757 193.9576 -35.3369 3461.5843 0.0000 7939.0458 0.0000 19304.4335 0.0000 19304.4335 19304.4335 0.0000 LINE MINIMIZER BRACKET: DX 0.000208392 0.00076292 DU -21.783 301.472 DUDX -216423 6602.86 768543 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 1752.9737 2708.5811 3281.6347 194.6328 -35.3339 3463.1856 0.0000 7938.8518 0.0000 19304.5259 0.0000 19304.5259 19304.5259 0.0000 LINE MINIMIZER BRACKET: DX 2.08392e-05 0.00076292 DU -0.0923816 301.472 DUDX -15477.6 6602.86 768543 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 1752.8577 2707.9595 3283.7275 194.1566 -35.3360 3462.0598 0.0000 7938.9878 0.0000 19304.4129 0.0000 19304.4129 19304.4129 0.0000 LINE MINIMIZER BRACKET: DX 1.46051e-05 6.2341e-06 DU -0.112942 0.0205607 DUDX -15477.6 3.52321 6602.86 LINE MINIMIZER REDUCING GRADIENT FROM 154641 TO 154.641 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 1742.6137 2663.8692 3549.0298 181.3460 -35.9766 3201.1126 0.0000 7978.6757 0.0000 19280.6704 0.0000 19280.6704 19280.6704 0.0000 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 1808.8818 2735.8447 4218.3794 231.3113 -36.5681 2986.7718 0.0000 8018.6856 0.0000 19963.3065 0.0000 19963.3065 19963.3065 0.0000 LINE MINIMIZER BRACKET: DX 0.00252123 0.00252123 DU -23.7425 682.636 DUDX -154641 133596 404744 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 1738.2199 2670.0725 3372.1390 179.3745 -35.6835 3316.9430 0.0000 7960.0983 0.0000 19201.1637 0.0000 19201.1637 19201.1637 0.0000 LINE MINIMIZER BRACKET: DX 0.00134362 0.00117761 DU -103.249 79.5067 DUDX -154641 717.468 133596 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 1738.7513 2672.3842 3357.7793 180.0321 -35.6494 3330.8231 0.0000 7957.9831 0.0000 19202.1038 0.0000 19202.1038 19202.1038 0.0000 LINE MINIMIZER BRACKET: DX 0.000134362 0.00117761 DU -0.940126 79.5067 DUDX -14719 717.468 133596 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 1738.2637 2670.2889 3370.6484 179.4321 -35.6801 3318.3248 0.0000 7959.8867 0.0000 19201.1644 0.0000 19201.1644 19201.1644 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.704627 LDB: ============== END OF LOAD BALANCING =============== 0.70469 LDB: =============== DONE WITH MIGRATION ================ 0.704752 LINE MINIMIZER BRACKET: DX 1.34362e-05 0.00117761 DU -0.000701107 79.5067 DUDX -823.885 717.468 133596 LINE MINIMIZER REDUCING GRADIENT FROM 890606 TO 890.606 PRESSURE: 20 0 0 0 0 0 0 0 0 0 GPRESSURE: 20 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 1699.5202 2687.3878 3392.9445 235.3254 -35.7553 3265.8262 0.0000 7972.1316 0.0000 19217.3804 0.0000 19217.3804 19217.3804 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000423236 DU 0 16.216 DUDX -890606 -890606 925982 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 1716.9704 2675.2177 3299.6481 199.7228 -35.7166 3290.9579 0.0000 7965.7511 0.0000 19112.5514 0.0000 19112.5514 19112.5514 0.0000 LINE MINIMIZER BRACKET: DX 0.000202889 0.000220346 DU -88.613 104.829 DUDX -890606 11666.4 925982 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 1718.8798 2674.4592 3299.7577 197.1496 -35.7130 3293.5121 0.0000 7965.1642 0.0000 19113.2096 0.0000 19113.2096 19113.2096 0.0000 LINE MINIMIZER BRACKET: DX 2.02889e-05 0.000220346 DU -0.658233 104.829 DUDX -76658 11666.4 925982 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 1717.2200 2675.1140 3299.5753 199.3756 -35.7161 3291.2934 0.0000 7965.6734 0.0000 19112.5357 0.0000 19112.5357 19112.5357 0.0000 LINE MINIMIZER BRACKET: DX 1.76058e-05 2.6831e-06 DU -0.673936 0.0157029 DUDX -76658 22.282 11666.4 LINE MINIMIZER REDUCING GRADIENT FROM 221520 TO 221.52 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 1704.7558 2686.4925 3364.6940 236.8864 -35.8465 3236.0934 0.0000 7974.4996 0.0000 19167.5752 0.0000 19167.5752 19167.5752 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000742511 DU 0 55.0395 DUDX -221520 -221520 371329 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 1710.0307 2677.7408 3280.4005 210.3699 -35.7651 3269.4441 0.0000 7968.9769 0.0000 19081.1979 0.0000 19081.1979 19081.1979 0.0000 LINE MINIMIZER BRACKET: DX 0.000278172 0.000464339 DU -31.3378 86.3773 DUDX -221520 -1516.65 371329 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 1709.1234 2678.3717 3282.2574 212.5624 -35.7732 3265.9328 0.0000 7969.5287 0.0000 19082.0031 0.0000 19082.0031 19082.0031 0.0000 LINE MINIMIZER BRACKET: DX 0.000278172 4.64339e-05 DU -31.3378 0.805239 DUDX -221520 -1516.65 36221.9 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 1709.9362 2677.8015 3280.5199 210.5845 -35.7659 3269.0913 0.0000 7969.0321 0.0000 19081.1996 0.0000 19081.1996 19081.1996 0.0000 LINE MINIMIZER BRACKET: DX 0.000278172 4.64339e-06 DU -31.3378 0.00169316 DUDX -221520 -1516.65 2250.78 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 1709.9925 2677.7652 3280.4468 210.4563 -35.7654 3269.3019 0.0000 7968.9991 0.0000 19081.1964 0.0000 19081.1964 19081.1964 0.0000 LINE MINIMIZER BRACKET: DX 1.87169e-06 2.77169e-06 DU -0.00143428 0.00312744 DUDX -1516.65 1.75768 2250.78 LINE MINIMIZER REDUCING GRADIENT FROM 197083 TO 197.083 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 1790.4974 2677.4544 3575.1604 225.4583 -36.1595 2990.7084 0.0000 8001.8127 0.0000 19224.9320 0.0000 19224.9320 19224.9320 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209829 DU 0 143.736 DUDX -197083 -197083 324663 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 1714.5196 2667.6785 3309.0285 208.4864 -35.9137 3161.0758 0.0000 7981.1412 0.0000 19006.0163 0.0000 19006.0163 19006.0163 0.0000 LINE MINIMIZER BRACKET: DX 0.000778543 0.00131975 DU -75.1801 218.916 DUDX -197083 3073.3 324663 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 1712.7283 2668.1607 3301.7137 208.2809 -35.8989 3171.6351 0.0000 7979.9252 0.0000 19006.5449 0.0000 19006.5449 19006.5449 0.0000 LINE MINIMIZER BRACKET: DX 7.78543e-05 0.00131975 DU -0.528583 218.916 DUDX -16665.2 3073.3 324663 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 1714.2209 2667.7459 3307.8248 208.4485 -35.9114 3162.7172 0.0000 7980.9517 0.0000 19005.9977 0.0000 19005.9977 19005.9977 0.0000 LINE MINIMIZER BRACKET: DX 6.57242e-05 1.213e-05 DU -0.547217 0.0186335 DUDX -16665.2 3.29603 3073.3 LINE MINIMIZER REDUCING GRADIENT FROM 518376 TO 518.376 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 1686.7109 2670.0233 3546.4033 218.1148 -36.1552 3052.0597 0.0000 8002.3560 0.0000 19139.5127 0.0000 19139.5127 19139.5127 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000708747 DU 0 133.515 DUDX -518376 -518376 879647 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 1700.2196 2665.1861 3295.0113 205.3352 -36.0016 3119.6692 0.0000 7988.7877 0.0000 18938.2075 0.0000 18938.2075 18938.2075 0.0000 LINE MINIMIZER BRACKET: DX 0.000259918 0.00044883 DU -67.7902 201.305 DUDX -518376 1320.96 879647 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 1701.4174 2665.2649 3291.0257 205.2970 -35.9926 3123.8453 0.0000 7988.0034 0.0000 18938.8612 0.0000 18938.8612 18938.8612 0.0000 LINE MINIMIZER BRACKET: DX 2.59918e-05 0.00044883 DU -0.653685 201.305 DUDX -51613.1 1320.96 879647 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 1700.3374 2665.1922 3294.5594 205.3278 -36.0007 3120.0855 0.0000 7988.7093 0.0000 18938.2110 0.0000 18938.2110 18938.2110 0.0000 LINE MINIMIZER BRACKET: DX 2.59918e-06 0.00044883 DU -0.00346983 201.305 DUDX -3974.05 1320.96 879647 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 1700.2489 2665.1876 3294.8978 205.3333 -36.0014 3119.7727 0.0000 7988.7682 0.0000 18938.2071 0.0000 18938.2071 18938.2071 0.0000 LINE MINIMIZER BRACKET: DX 1.95281e-06 6.46367e-07 DU -0.00388758 0.000417755 DUDX -3974.05 4.1776 1320.96 LINE MINIMIZER REDUCING GRADIENT FROM 375146 TO 375.146 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 1673.6506 2642.0919 3437.0857 218.5790 -36.1745 3007.2049 0.0000 8007.9434 0.0000 18950.3810 0.0000 18950.3810 18950.3810 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000667961 DU 0 12.1739 DUDX -375146 -375146 363540 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 1684.3899 2651.8028 3311.2828 208.2523 -36.0847 3064.7834 0.0000 7997.9013 0.0000 18882.3278 0.0000 18882.3278 18882.3278 0.0000 LINE MINIMIZER BRACKET: DX 0.000318507 0.000349454 DU -55.8792 68.0531 DUDX -375146 12813.6 363540 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 1685.7202 2652.9573 3305.0566 207.6678 -36.0764 3070.1743 0.0000 7996.9872 0.0000 18882.4870 0.0000 18882.4870 18882.4870 0.0000 LINE MINIMIZER BRACKET: DX 3.18507e-05 0.000349454 DU -0.159159 68.0531 DUDX -22913.5 12813.6 363540 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 1684.8618 2652.2132 3308.9337 208.0348 -36.0817 3066.7199 0.0000 7997.5725 0.0000 18882.2542 0.0000 18882.2542 18882.2542 0.0000 LINE MINIMIZER BRACKET: DX 2.03934e-05 1.14572e-05 DU -0.23284 0.0736813 DUDX -22913.5 34.4741 12813.6 LINE MINIMIZER REDUCING GRADIENT FROM 473654 TO 473.654 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 1719.7475 2623.9041 3504.8403 220.2086 -36.4500 2784.2225 0.0000 8040.2732 0.0000 18856.7461 0.0000 18856.7461 18856.7461 0.0000 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 1895.7677 2659.3216 4204.0192 283.3250 -36.7847 2537.1972 0.0000 8083.3555 0.0000 19626.2015 0.0000 19626.2015 19626.2015 0.0000 LINE MINIMIZER BRACKET: DX 0.00100241 0.00100241 DU -25.508 769.455 DUDX -473654 401075 1.10626e+06 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 1686.0956 2629.5949 3339.2832 207.8044 -36.2810 2912.4311 0.0000 8020.1491 0.0000 18759.0772 0.0000 18759.0772 18759.0772 0.0000 LINE MINIMIZER BRACKET: DX 0.000531106 0.000471301 DU -123.177 97.6689 DUDX -473654 6478.7 401075 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 1684.2310 2631.0920 3328.5029 207.1408 -36.2615 2927.3843 0.0000 8017.8866 0.0000 18759.9761 0.0000 18759.9761 18759.9761 0.0000 LINE MINIMIZER BRACKET: DX 5.31106e-05 0.000471301 DU -0.898852 97.6689 DUDX -40394.7 6478.7 401075 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 1685.8144 2629.7919 3337.6914 207.7036 -36.2783 2914.4947 0.0000 8019.8359 0.0000 18759.0534 0.0000 18759.0534 18759.0534 0.0000 LINE MINIMIZER BRACKET: DX 4.57592e-05 7.35139e-06 DU -0.922712 0.0238596 DUDX -40394.7 14.912 6478.7 LINE MINIMIZER REDUCING GRADIENT FROM 677553 TO 677.553 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 1682.6875 2616.0311 3384.3480 228.6154 -36.5976 2738.9074 0.0000 8053.8922 0.0000 18667.8840 0.0000 18667.8840 18667.8840 0.0000 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 1722.7474 2629.2206 3802.4007 276.7997 -36.8982 2586.1866 0.0000 8088.1889 0.0000 19068.6457 0.0000 19068.6457 19068.6457 0.0000 LINE MINIMIZER BRACKET: DX 0.000524652 0.000524652 DU -91.1694 400.762 DUDX -677553 319201 1.17968e+06 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 1679.0839 2617.6494 3325.0555 218.7023 -36.4962 2793.2153 0.0000 8042.8401 0.0000 18640.0504 0.0000 18640.0504 18640.0504 0.0000 LINE MINIMIZER BRACKET: DX 0.000354795 0.000169857 DU -119.003 27.8336 DUDX -677553 5714.7 319201 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 1678.8928 2618.3336 3317.8876 217.0058 -36.4748 2804.8637 0.0000 8040.5348 0.0000 18641.0435 0.0000 18641.0435 18641.0435 0.0000 LINE MINIMIZER BRACKET: DX 3.54795e-05 0.000169857 DU -0.993119 27.8336 DUDX -61775.7 5714.7 319201 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 1679.0561 2617.7125 3324.2558 218.5268 -36.4941 2794.3754 0.0000 8042.6095 0.0000 18640.0421 0.0000 18640.0421 18640.0421 0.0000 LINE MINIMIZER BRACKET: DX 3.19316e-05 3.54795e-06 DU -1.00144 0.00832155 DUDX -61775.7 -1012.16 5714.7 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 1679.0601 2617.7029 3324.3752 218.5532 -36.4944 2794.2005 0.0000 8042.6443 0.0000 18640.0418 0.0000 18640.0418 18640.0418 0.0000 LINE MINIMIZER BRACKET: DX 5.3477e-07 3.01318e-06 DU -0.00026226 0.00858381 DUDX -1012.16 2.15092 5714.7 LINE MINIMIZER REDUCING GRADIENT FROM 649862 TO 649.862 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 1629.9884 2608.5540 3390.5577 231.0640 -36.7846 2592.4163 0.0000 8081.4398 0.0000 18497.2357 0.0000 18497.2357 18497.2357 0.0000 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 1614.3793 2624.7550 3811.0158 271.2490 -37.0527 2415.2123 0.0000 8120.5494 0.0000 18820.1082 0.0000 18820.1082 18820.1082 0.0000 LINE MINIMIZER BRACKET: DX 0.000603203 0.000603203 DU -142.806 322.873 DUDX -649862 166771 882744 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 1637.4737 2608.4281 3345.7506 226.1893 -36.7264 2632.0376 0.0000 8073.3971 0.0000 18486.5500 0.0000 18486.5500 18486.5500 0.0000 LINE MINIMIZER BRACKET: DX 0.000478553 0.00012465 DU -153.492 10.6856 DUDX -649862 3990.68 166771 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 1640.7202 2608.6618 3332.7212 224.6354 -36.7038 2647.5309 0.0000 8070.3129 0.0000 18487.8785 0.0000 18487.8785 18487.8785 0.0000 LINE MINIMIZER BRACKET: DX 4.78553e-05 0.00012465 DU -1.3285 10.6856 DUDX -59623.3 3990.68 166771 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 1637.7891 2608.4445 3344.3423 226.0260 -36.7242 2633.5799 0.0000 8073.0885 0.0000 18486.5461 0.0000 18486.5461 18486.5461 0.0000 LINE MINIMIZER BRACKET: DX 4.30698e-05 4.78553e-06 DU -1.33247 0.00397297 DUDX -59623.3 -2340.16 3990.68 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 1637.6725 2608.4382 3344.8593 226.0860 -36.7250 2633.0105 0.0000 8073.2024 0.0000 18486.5440 0.0000 18486.5440 18486.5440 0.0000 LINE MINIMIZER BRACKET: DX 1.76619e-06 3.01935e-06 DU -0.0020373 0.00601028 DUDX -2340.16 -2.82897 3990.68 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 957193 TO 957.193 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 1662.8152 2598.5788 3417.0076 217.7562 -36.7121 2596.2597 0.0000 8073.4748 0.0000 18529.1803 0.0000 18529.1803 18529.1803 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000306864 DU 0 42.6363 DUDX -957193 -957193 1.23991e+06 PRESSURE: 60 0 0 0 0 0 0 0 0 0 GPRESSURE: 60 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 1645.6962 2601.9526 3303.7944 217.6351 -36.7193 2615.8609 0.0000 8073.3199 0.0000 18421.5397 0.0000 18421.5397 18421.5397 0.0000 LINE MINIMIZER BRACKET: DX 0.000133983 0.00017288 DU -65.0043 107.641 DUDX -957193 -4344.81 1.23991e+06 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 1647.0664 2601.3638 3306.6427 217.0921 -36.7185 2613.7724 0.0000 8073.3352 0.0000 18422.5539 0.0000 18422.5539 18422.5539 0.0000 LINE MINIMIZER BRACKET: DX 0.000133983 1.7288e-05 DU -65.0043 1.0142 DUDX -957193 -4344.81 121720 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 1645.8298 2601.8912 3303.9940 217.5752 -36.7192 2615.6507 0.0000 8073.3214 0.0000 18421.5431 0.0000 18421.5431 18421.5431 0.0000 LINE MINIMIZER BRACKET: DX 0.000133983 1.7288e-06 DU -65.0043 0.00336578 DUDX -957193 -4344.81 8248.38 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 1645.7423 2601.9313 3303.8612 217.6143 -36.7192 2615.7883 0.0000 8073.3204 0.0000 18421.5384 0.0000 18421.5384 18421.5384 0.0000 LINE MINIMIZER BRACKET: DX 5.96924e-07 1.13188e-06 DU -0.00130036 0.00466613 DUDX -4344.81 2.97999 8248.38 LINE MINIMIZER REDUCING GRADIENT FROM 120052 TO 120.052 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 1800.8019 2622.6397 3774.4456 224.4422 -36.6185 2535.1303 0.0000 8076.8194 0.0000 18997.6606 0.0000 18997.6606 18997.6606 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00234395 DU 0 576.122 DUDX -120052 -120052 608377 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 1639.8704 2596.0135 3313.6327 211.1089 -36.7026 2600.6926 0.0000 8073.8909 0.0000 18398.5063 0.0000 18398.5063 18398.5063 0.0000 LINE MINIMIZER BRACKET: DX 0.000384585 0.00195936 DU -23.0321 599.154 DUDX -120052 351.215 608377 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 1639.9059 2596.4410 3311.4541 211.6254 -36.7043 2602.1688 0.0000 8073.8337 0.0000 18398.7247 0.0000 18398.7247 18398.7247 0.0000 LINE MINIMIZER BRACKET: DX 3.84585e-05 0.00195936 DU -0.21833 599.154 DUDX -11705.5 351.215 608377 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 1639.8685 2596.0546 3313.4028 211.1592 -36.7028 2600.8399 0.0000 8073.8851 0.0000 18398.5073 0.0000 18398.5073 18398.5073 0.0000 LINE MINIMIZER BRACKET: DX 3.84585e-06 0.00195936 DU -0.00095358 599.154 DUDX -854.521 351.215 608377 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 1639.8697 2596.0255 3313.5650 211.1236 -36.7026 2600.7357 0.0000 8073.8892 0.0000 18398.5061 0.0000 18398.5061 18398.5061 0.0000 LINE MINIMIZER BRACKET: DX 2.71868e-06 1.12717e-06 DU -0.00114159 0.000188013 DUDX -854.521 -2.17141 351.215 LINE MINIMIZER REDUCING GRADIENT FROM 134817 TO 134.817 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 1863.8659 2652.9024 3512.6988 238.0067 -36.7030 2565.5346 0.0000 8082.9194 0.0000 18879.2248 0.0000 18879.2248 18879.2248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212229 DU 0 480.719 DUDX -134817 -134817 590638 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 1634.1488 2593.0979 3303.8421 209.9098 -36.7025 2591.5865 0.0000 8075.5668 0.0000 18371.4494 0.0000 18371.4494 18371.4494 0.0000 LINE MINIMIZER BRACKET: DX 0.00039593 0.00172635 DU -27.0567 507.775 DUDX -134817 -1564.27 590638 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 1638.4840 2593.7716 3306.1393 210.2733 -36.7025 2587.9702 0.0000 8076.2993 0.0000 18376.2352 0.0000 18376.2352 18376.2352 0.0000 LINE MINIMIZER BRACKET: DX 0.00039593 0.000172635 DU -27.0567 4.78574 DUDX -134817 -1564.27 57055.8 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 1634.3958 2593.1121 3303.8911 209.9217 -36.7025 2591.2147 0.0000 8075.6401 0.0000 18371.4729 0.0000 18371.4729 18371.4729 0.0000 LINE MINIMIZER BRACKET: DX 0.00039593 1.72635e-05 DU -27.0567 0.0234764 DUDX -134817 -1564.27 4284.56 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 1634.2108 2593.1006 3303.8513 209.9124 -36.7025 2591.4869 0.0000 8075.5864 0.0000 18371.4458 0.0000 18371.4458 18371.4458 0.0000 LINE MINIMIZER BRACKET: DX 4.61754e-06 1.2646e-05 DU -0.00361043 0.0270869 DUDX -1564.27 -0.15476 4284.56 LINE MINIMIZER REDUCING GRADIENT FROM 94096.9 TO 94.0969 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 1746.5314 2608.2155 3685.1176 271.9148 -36.8293 2392.3085 0.0000 8099.1815 0.0000 18766.4401 0.0000 18766.4401 18766.4401 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00329661 DU 0 394.994 DUDX -94096.9 -94096.9 333819 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 1646.8705 2586.3727 3302.1314 214.0187 -36.7301 2543.5634 0.0000 8080.7593 0.0000 18336.9860 0.0000 18336.9860 18336.9860 0.0000 LINE MINIMIZER BRACKET: DX 0.000725056 0.00257156 DU -34.4598 429.454 DUDX -94096.9 -685.23 333819 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 1652.9921 2585.3518 3313.0141 216.7597 -36.7399 2527.1345 0.0000 8082.5962 0.0000 18341.1085 0.0000 18341.1085 18341.1085 0.0000 LINE MINIMIZER BRACKET: DX 0.000725056 0.000257156 DU -34.4598 4.12248 DUDX -94096.9 -685.23 32767.9 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 1647.4443 2586.2385 3302.9470 214.2624 -36.7310 2541.9072 0.0000 8080.9429 0.0000 18337.0113 0.0000 18337.0113 18337.0113 0.0000 LINE MINIMIZER BRACKET: DX 0.000725056 2.57156e-05 DU -34.4598 0.0253084 DUDX -94096.9 -685.23 2654.35 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 1646.9876 2586.3446 3302.2939 214.0682 -36.7303 2543.2233 0.0000 8080.7970 0.0000 18336.9842 0.0000 18336.9842 18336.9842 0.0000 LINE MINIMIZER BRACKET: DX 5.27768e-06 2.04379e-05 DU -0.00181028 0.0271186 DUDX -685.23 0.0502535 2654.35 LINE MINIMIZER REDUCING GRADIENT FROM 293813 TO 293.813 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 1613.5511 2560.8113 3377.4964 223.8676 -36.7568 2500.1841 0.0000 8092.0874 0.0000 18331.2411 0.0000 18331.2411 18331.2411 0.0000 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 1607.7172 2555.5234 3717.0257 254.9521 -36.7848 2466.6282 0.0000 8103.4169 0.0000 18668.4787 0.0000 18668.4787 18668.4787 0.0000 LINE MINIMIZER BRACKET: DX 0.000721907 0.000721907 DU -5.74309 337.238 DUDX -293813 257024 652159 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 1626.3853 2570.9081 3300.9244 216.2001 -36.7437 2519.8937 0.0000 8086.6068 0.0000 18284.1747 0.0000 18284.1747 18284.1747 0.0000 LINE MINIMIZER BRACKET: DX 0.00037179 0.000350117 DU -52.8095 47.0664 DUDX -293813 5646.19 257024 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 1628.1226 2572.2392 3297.0350 215.7017 -36.7424 2522.1160 0.0000 8086.0253 0.0000 18284.4975 0.0000 18284.4975 18284.4975 0.0000 LINE MINIMIZER BRACKET: DX 3.7179e-05 0.000350117 DU -0.322749 47.0664 DUDX -23063.1 5646.19 257024 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 1626.7220 2571.1666 3300.0900 216.0970 -36.7435 2520.3297 0.0000 8086.4922 0.0000 18284.1540 0.0000 18284.1540 18284.1540 0.0000 LINE MINIMIZER BRACKET: DX 2.98531e-05 7.32596e-06 DU -0.343482 0.020733 DUDX -23063.1 15.7295 5646.19 LINE MINIMIZER REDUCING GRADIENT FROM 396553 TO 396.553 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 1615.6472 2549.2709 3380.3801 208.0911 -36.8003 2441.8493 0.0000 8101.8737 0.0000 18260.3120 0.0000 18260.3120 18260.3120 0.0000 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 1663.6327 2551.8709 3722.8790 223.2413 -36.8561 2372.1132 0.0000 8117.3198 0.0000 18614.2008 0.0000 18614.2008 18614.2008 0.0000 LINE MINIMIZER BRACKET: DX 0.000599752 0.000599752 DU -23.842 353.889 DUDX -396553 306502 842284 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 1613.3146 2556.1075 3306.4198 208.5712 -36.7753 2475.4901 0.0000 8095.0579 0.0000 18218.1859 0.0000 18218.1859 18218.1859 0.0000 LINE MINIMIZER BRACKET: DX 0.000334305 0.000265448 DU -65.9681 42.1261 DUDX -396553 4432.76 306502 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1613.8349 2557.2926 3301.3328 208.9723 -36.7721 2479.8493 0.0000 8094.2004 0.0000 18218.7103 0.0000 18218.7103 18218.7103 0.0000 LINE MINIMIZER BRACKET: DX 3.34305e-05 0.000265448 DU -0.524405 42.1261 DUDX -35853.3 4432.76 306502 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 1613.3630 2556.2345 3305.8111 208.6116 -36.7749 2475.9690 0.0000 8094.9634 0.0000 18218.1777 0.0000 18218.1777 18218.1777 0.0000 LINE MINIMIZER BRACKET: DX 2.97477e-05 3.68278e-06 DU -0.532597 0.00819176 DUDX -35853.3 9.49393 4432.76 LINE MINIMIZER REDUCING GRADIENT FROM 349377 TO 349.377 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 1681.5831 2526.0323 3504.5010 201.5718 -36.8710 2313.5176 0.0000 8117.9111 0.0000 18308.2459 0.0000 18308.2459 18308.2459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000886843 DU 0 90.0682 DUDX -349377 -349377 527471 PRESSURE: 90 0 0 0 0 0 0 0 0 0 GPRESSURE: 90 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 1629.7699 2539.6766 3312.9746 200.2446 -36.8122 2410.4778 0.0000 8103.8370 0.0000 18160.1683 0.0000 18160.1683 18160.1683 0.0000 LINE MINIMIZER BRACKET: DX 0.000343554 0.000543289 DU -58.0094 148.078 DUDX -349377 8005.92 527471 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 1627.5610 2541.0616 3308.0936 200.7536 -36.8085 2416.8790 0.0000 8102.9487 0.0000 18160.4890 0.0000 18160.4890 18160.4890 0.0000 LINE MINIMIZER BRACKET: DX 3.43554e-05 0.000543289 DU -0.320644 148.078 DUDX -26710.1 8005.92 527471 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 1629.2487 2539.9910 3311.7679 200.3557 -36.8113 2411.9527 0.0000 8103.6319 0.0000 18160.1365 0.0000 18160.1365 18160.1365 0.0000 LINE MINIMIZER BRACKET: DX 2.6424e-05 7.9314e-06 DU -0.35246 0.031816 DUDX -26710.1 11.0188 8005.92 LINE MINIMIZER REDUCING GRADIENT FROM 343810 TO 343.81 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 1622.4584 2524.9811 3428.4176 207.0926 -36.9049 2307.2911 0.0000 8125.2260 0.0000 18178.5618 0.0000 18178.5618 18178.5618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000779881 DU 0 18.4253 DUDX -343810 -343810 386480 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 1621.4048 2529.5518 3309.2459 199.0363 -36.8553 2361.1814 0.0000 8113.7199 0.0000 18097.2848 0.0000 18097.2848 18097.2848 0.0000 LINE MINIMIZER BRACKET: DX 0.000364868 0.000415013 DU -62.8517 81.277 DUDX -343810 1158.1 386480 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 1621.8204 2530.3254 3304.9452 198.8118 -36.8509 2366.1157 0.0000 8112.7100 0.0000 18097.8776 0.0000 18097.8776 18097.8776 0.0000 LINE MINIMIZER BRACKET: DX 3.64868e-05 0.000415013 DU -0.592792 81.277 DUDX -33658.8 1158.1 386480 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 1621.4426 2529.6265 3308.7700 199.0103 -36.8549 2361.6734 0.0000 8113.6189 0.0000 18097.2869 0.0000 18097.2869 18097.2869 0.0000 LINE MINIMIZER BRACKET: DX 3.64868e-06 0.000415013 DU -0.00213028 81.277 DUDX -2321.65 1158.1 386480 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 1621.4173 2529.5766 3309.0866 199.0276 -36.8552 2361.3449 0.0000 8113.6864 0.0000 18097.2841 0.0000 18097.2841 18097.2841 0.0000 LINE MINIMIZER BRACKET: DX 2.4358e-06 1.21287e-06 DU -0.00283242 0.000702139 DUDX -2321.65 1.44203 1158.1 LINE MINIMIZER REDUCING GRADIENT FROM 447568 TO 447.568 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 1589.6222 2515.2252 3317.4541 217.4642 -36.9131 2254.3827 0.0000 8136.8032 0.0000 17994.0384 0.0000 17994.0384 17994.0384 0.0000 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 1588.9755 2523.9126 3542.6496 256.0417 -36.9698 2158.5041 0.0000 8160.0545 0.0000 18193.1683 0.0000 18193.1683 18193.1683 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.79729 LDB: ============== END OF LOAD BALANCING =============== 2.79734 LDB: =============== DONE WITH MIGRATION ================ 2.79752 LINE MINIMIZER BRACKET: DX 0.000609539 0.000609539 DU -103.246 199.13 DUDX -447568 94152.6 543890 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0263868 s/step 0.305403 days/ns 81.3984 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 1593.0696 2516.1470 3298.3957 212.6202 -36.9029 2272.6653 0.0000 8132.6639 0.0000 17988.6588 0.0000 17988.6588 17988.6588 0.0000 LINE MINIMIZER BRACKET: DX 0.000500655 0.000108884 DU -108.625 5.37968 DUDX -447568 4165.39 94152.6 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 1594.9844 2516.8143 3292.0421 210.6129 -36.8981 2281.1910 0.0000 8130.7621 0.0000 17989.5087 0.0000 17989.5087 17989.5087 0.0000 LINE MINIMIZER BRACKET: DX 5.00655e-05 0.000108884 DU -0.849951 5.37968 DUDX -38227 4165.39 94152.6 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 1593.2518 2516.2068 3297.6909 212.4132 -36.9024 2273.5145 0.0000 8132.4736 0.0000 17988.6484 0.0000 17988.6484 17988.6484 0.0000 LINE MINIMIZER BRACKET: DX 4.5059e-05 5.00655e-06 DU -0.860284 0.0103329 DUDX -38227 -44.5903 4165.39 LINE MINIMIZER REDUCING GRADIENT FROM 717441 TO 717.441 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 1622.8471 2499.4453 3322.1907 206.6145 -36.9351 2060.4550 0.0000 8166.1714 0.0000 17840.7890 0.0000 17840.7890 17840.7890 0.0000 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 1707.9067 2519.5613 3707.9332 234.0777 -36.9647 1869.5023 0.0000 8200.1486 0.0000 18202.1651 0.0000 18202.1651 18202.1651 0.0000 LINE MINIMIZER BRACKET: DX 0.000564653 0.000564653 DU -147.859 361.376 DUDX -717441 197682 1.06838e+06 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 1611.8596 2499.9400 3285.5745 205.0273 -36.9283 2104.3596 0.0000 8158.8998 0.0000 17828.7326 0.0000 17828.7326 17828.7326 0.0000 LINE MINIMIZER BRACKET: DX 0.000443204 0.000121449 DU -159.916 12.0564 DUDX -717441 403.642 197682 LINE MINIMIZER REDUCING GRADIENT FROM 740675 TO 740.675 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 1586.9916 2466.7218 3358.9004 182.1697 -37.1329 1934.4968 0.0000 8193.5980 0.0000 17685.7453 0.0000 17685.7453 17685.7453 0.0000 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 1603.3470 2461.9502 3758.0296 189.3483 -37.3348 1789.7822 0.0000 8228.5792 0.0000 17993.7016 0.0000 17993.7016 17993.7016 0.0000 LINE MINIMIZER BRACKET: DX 0.000524194 0.000524194 DU -142.987 307.956 DUDX -740675 176215 981486 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 1588.6903 2471.0262 3316.9292 184.2058 -37.0930 1965.8358 0.0000 8186.7666 0.0000 17676.3610 0.0000 17676.3610 17676.3610 0.0000 LINE MINIMIZER BRACKET: DX 0.000421329 0.000102865 DU -152.372 9.38432 DUDX -740675 5491.2 176215 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 1589.8398 2473.1037 3303.4595 185.3780 -37.0766 1978.9519 0.0000 8183.9717 0.0000 17677.6280 0.0000 17677.6280 17677.6280 0.0000 LINE MINIMIZER BRACKET: DX 4.21329e-05 0.000102865 DU -1.26704 9.38432 DUDX -65767.5 5491.2 176215 PRESSURE: 110 0 0 0 0 0 0 0 0 0 GPRESSURE: 110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110 1588.7935 2471.2258 3315.4836 184.3141 -37.0913 1967.1401 0.0000 8186.4870 0.0000 17676.3528 0.0000 17676.3528 17676.3528 0.0000 LINE MINIMIZER BRACKET: DX 3.79196e-05 4.21329e-06 DU -1.27524 0.00819995 DUDX -65767.5 -1599.1 5491.2 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 1588.7700 2471.1806 3315.8077 184.2895 -37.0917 1966.8458 0.0000 8186.5501 0.0000 17676.3520 0.0000 17676.3520 17676.3520 0.0000 LINE MINIMIZER BRACKET: DX 9.50196e-07 3.2631e-06 DU -0.000752382 0.00895233 DUDX -1599.1 0.616255 5491.2 LINE MINIMIZER REDUCING GRADIENT FROM 801881 TO 801.881 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 1562.3998 2441.2898 3343.0989 182.3665 -37.2533 1809.9047 0.0000 8222.1696 0.0000 17523.9759 0.0000 17523.9759 17523.9759 0.0000 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 1581.2744 2434.9992 3645.7810 200.8579 -37.4103 1672.7545 0.0000 8258.0679 0.0000 17756.3245 0.0000 17756.3245 17756.3245 0.0000 LINE MINIMIZER BRACKET: DX 0.000458261 0.000458261 DU -152.376 232.349 DUDX -801881 111881 879607 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 1563.2686 2443.7834 3323.1052 181.4290 -37.2332 1828.5647 0.0000 8217.6704 0.0000 17520.5880 0.0000 17520.5880 17520.5880 0.0000 LINE MINIMIZER BRACKET: DX 0.000400574 5.76864e-05 DU -155.764 3.38796 DUDX -801881 5179.68 111881 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 1564.2908 2445.7333 3311.8576 180.9709 -37.2192 1841.7067 0.0000 8214.5487 0.0000 17521.8889 0.0000 17521.8889 17521.8889 0.0000 LINE MINIMIZER BRACKET: DX 4.00574e-05 5.76864e-05 DU -1.30097 3.38796 DUDX -70326.6 5179.68 111881 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 1563.3554 2443.9704 3321.8821 181.3760 -37.2318 1829.8720 0.0000 8217.3581 0.0000 17520.5822 0.0000 17520.5822 17520.5822 0.0000 LINE MINIMIZER BRACKET: DX 3.60517e-05 4.00574e-06 DU -1.30671 0.00573547 DUDX -70326.6 -2318.85 5179.68 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 1563.3282 2443.9124 3322.2579 181.3922 -37.2322 1829.4677 0.0000 8217.4546 0.0000 17520.5808 0.0000 17520.5808 17520.5808 0.0000 LINE MINIMIZER BRACKET: DX 1.23828e-06 2.76747e-06 DU -0.00142943 0.0071649 DUDX -2318.85 0.369353 5179.68 LINE MINIMIZER REDUCING GRADIENT FROM 870707 TO 870.707 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 1573.0758 2431.1294 3275.3760 206.5861 -37.4117 1640.6023 0.0000 8255.4151 0.0000 17344.7730 0.0000 17344.7730 17344.7730 0.0000 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 1629.7537 2441.2084 3493.5196 253.9779 -37.5842 1466.4444 0.0000 8293.6784 0.0000 17540.9982 0.0000 17540.9982 17540.9982 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.31555 LDB: ============== END OF LOAD BALANCING =============== 3.31557 LDB: =============== DONE WITH MIGRATION ================ 3.31562 LINE MINIMIZER BRACKET: DX 0.000416831 0.000416831 DU -175.808 196.225 DUDX -870707 30127.5 897936 PRESSURE: 120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120 1570.0061 2431.3822 3267.9255 203.0628 -37.3940 1658.8124 0.0000 8251.6054 0.0000 17345.4003 0.0000 17345.4003 17345.4003 0.0000 LINE MINIMIZER BRACKET: DX 4.16831e-05 0.000416831 DU -0.627329 196.225 DUDX -60274.8 30127.5 897936 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 1572.0002 2431.1884 3272.5919 205.3865 -37.4058 1646.6578 0.0000 8254.1445 0.0000 17344.5635 0.0000 17344.5635 17344.5635 0.0000 LINE MINIMIZER BRACKET: DX 2.77845e-05 1.38986e-05 DU -0.836865 0.209536 DUDX -60274.8 17.124 30127.5 LINE MINIMIZER REDUCING GRADIENT FROM 751867 TO 751.867 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 1563.5707 2406.4228 3305.5499 212.7962 -37.6263 1485.9678 0.0000 8292.3144 0.0000 17228.9954 0.0000 17228.9954 17228.9954 0.0000 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 1590.2755 2401.8179 3660.8929 243.9183 -37.8382 1341.5137 0.0000 8330.7807 0.0000 17531.3607 0.0000 17531.3607 17531.3607 0.0000 LINE MINIMIZER BRACKET: DX 0.000450015 0.000450015 DU -115.568 302.365 DUDX -751867 224437 1.0982e+06 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 1562.4548 2410.4472 3267.3643 208.8949 -37.5757 1521.9654 0.0000 8283.3871 0.0000 17216.9380 0.0000 17216.9380 17216.9380 0.0000 LINE MINIMIZER BRACKET: DX 0.000345079 0.000104936 DU -127.625 12.0574 DUDX -751867 4526.53 224437 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 1562.5005 2412.0063 3258.7489 207.8976 -37.5589 1533.9971 0.0000 8280.4550 0.0000 17218.0465 0.0000 17218.0465 17218.0465 0.0000 LINE MINIMIZER BRACKET: DX 3.45079e-05 0.000104936 DU -1.10852 12.0574 DUDX -68860.7 4526.53 224437 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 1562.4502 2410.5979 3266.4141 208.7888 -37.5740 1523.1643 0.0000 8283.0938 0.0000 17216.9350 0.0000 17216.9350 17216.9350 0.0000 LINE MINIMIZER BRACKET: DX 3.10571e-05 3.45079e-06 DU -1.11151 0.0029827 DUDX -68860.7 -2788.7 4526.53 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 1562.4517 2410.5402 3266.7744 208.8291 -37.5746 1522.7066 0.0000 8283.2058 0.0000 17216.9332 0.0000 17216.9332 17216.9332 0.0000 LINE MINIMIZER BRACKET: DX 1.31715e-06 2.13364e-06 DU -0.00182388 0.00480658 DUDX -2788.7 4.09892 4526.53 LINE MINIMIZER REDUCING GRADIENT FROM 795634 TO 795.634 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 1539.5504 2373.9177 3315.9070 182.0810 -37.8024 1356.4319 0.0000 8324.3947 0.0000 17054.4803 0.0000 17054.4803 17054.4803 0.0000 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 1559.4957 2357.8363 3623.7100 178.2907 -38.0224 1207.9228 0.0000 8365.9170 0.0000 17255.1502 0.0000 17255.1502 17255.1502 0.0000 LINE MINIMIZER BRACKET: DX 0.000433649 0.000433649 DU -162.453 200.67 DUDX -795634 50337.2 864370 PRESSURE: 130 0 0 0 0 0 0 0 0 0 GPRESSURE: 130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130 1539.9132 2376.6620 3299.1166 183.7154 -37.7800 1372.2483 0.0000 8320.2608 0.0000 17054.1363 0.0000 17054.1363 17054.1363 0.0000 LINE MINIMIZER BRACKET: DX 0.000390284 4.33649e-05 DU -162.797 0.34395 DUDX -795634 -34554.9 50337.2 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 1539.7141 2375.5214 3305.6263 183.0229 -37.7891 1365.7949 0.0000 8321.9415 0.0000 17053.8320 0.0000 17053.8320 17053.8320 0.0000 LINE MINIMIZER BRACKET: DX 1.76347e-05 2.57302e-05 DU -0.304354 0.648304 DUDX -34554.9 24.4192 50337.2 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 806126 TO 806.126 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 1542.1328 2374.4190 3346.5894 204.0413 -37.8516 1345.2995 0.0000 8322.9770 0.0000 17097.6073 0.0000 17097.6073 17097.6073 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00034008 DU 0 43.7754 DUDX -806126 -806126 1.03512e+06 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 1537.2341 2372.6116 3258.2778 187.0309 -37.8158 1355.7970 0.0000 8322.3869 0.0000 16995.5224 0.0000 16995.5224 16995.5224 0.0000 LINE MINIMIZER BRACKET: DX 0.000146627 0.000193453 DU -58.3095 102.085 DUDX -806126 8436.44 1.03512e+06 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 1537.2445 2372.7402 3258.4749 186.2838 -37.8131 1356.7166 0.0000 8322.3423 0.0000 16995.9891 0.0000 16995.9891 16995.9891 0.0000 LINE MINIMIZER BRACKET: DX 1.46627e-05 0.000193453 DU -0.466682 102.085 DUDX -72144.4 8436.44 1.03512e+06 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 1537.2327 2372.6234 3258.2517 186.9490 -37.8155 1355.8925 0.0000 8322.3822 0.0000 16995.5160 0.0000 16995.5160 16995.5160 0.0000 LINE MINIMIZER BRACKET: DX 1.31266e-05 1.53611e-06 DU -0.473165 0.00648302 DUDX -72144.4 10.1062 8436.44 LINE MINIMIZER REDUCING GRADIENT FROM 128429 TO 128.429 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 1551.9318 2389.2924 3373.8948 229.4876 -37.8764 1327.9633 0.0000 8326.9214 0.0000 17161.6150 0.0000 17161.6150 17161.6150 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123689 DU 0 166.099 DUDX -128429 -128429 403355 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 1528.9389 2372.0895 3247.2482 193.4306 -37.8304 1348.2798 0.0000 8323.4896 0.0000 16975.6463 0.0000 16975.6463 16975.6463 0.0000 LINE MINIMIZER BRACKET: DX 0.000302326 0.000934562 DU -19.8697 185.969 DUDX -128429 -2400.93 403355 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 1527.9316 2372.5298 3248.8440 195.9410 -37.8350 1346.0303 0.0000 8323.8322 0.0000 16977.2741 0.0000 16977.2741 16977.2741 0.0000 LINE MINIMIZER BRACKET: DX 0.000302326 9.34562e-05 DU -19.8697 1.6278 DUDX -128429 -2400.93 37289.9 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 1528.8051 2372.1207 3247.3000 193.6708 -37.8308 1348.0527 0.0000 8323.5239 0.0000 16975.6423 0.0000 16975.6423 16975.6423 0.0000 LINE MINIMIZER BRACKET: DX 9.34562e-06 8.41106e-05 DU -0.00398731 1.63179 DUDX -2400.93 1553.63 37289.9 PRESSURE: 140 0 0 0 0 0 0 0 0 0 GPRESSURE: 140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140 1528.8567 2372.1081 3247.2769 193.5763 -37.8307 1348.1417 0.0000 8323.5104 0.0000 16975.6394 0.0000 16975.6394 16975.6394 0.0000 LINE MINIMIZER BRACKET: DX 5.67957e-06 3.66606e-06 DU -0.00682862 0.00284131 DUDX -2400.93 1.95151 1553.63 LINE MINIMIZER REDUCING GRADIENT FROM 97454.5 TO 97.4545 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 1647.7434 2399.5985 3469.0341 219.4869 -38.0755 1298.2607 0.0000 8337.6920 0.0000 17333.7402 0.0000 17333.7402 17333.7402 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232709 DU 0 358.101 DUDX -97454.5 -97454.5 396141 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 1520.9904 2366.2402 3247.9989 194.4108 -37.8784 1336.3414 0.0000 8326.2532 0.0000 16954.3565 0.0000 16954.3565 16954.3565 0.0000 LINE MINIMIZER BRACKET: DX 0.000451156 0.00187593 DU -21.2829 379.384 DUDX -97454.5 2597.63 396141 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 1521.1069 2366.5865 3246.9529 194.2356 -37.8736 1337.4750 0.0000 8325.9788 0.0000 16954.4621 0.0000 16954.4621 16954.4621 0.0000 LINE MINIMIZER BRACKET: DX 4.51156e-05 0.00187593 DU -0.105581 379.384 DUDX -7280.46 2597.63 396141 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 1521.0066 2366.3261 3247.7032 194.3627 -37.8771 1336.6385 0.0000 8326.1810 0.0000 16954.3411 0.0000 16954.3411 16954.3411 0.0000 LINE MINIMIZER BRACKET: DX 3.32488e-05 1.18669e-05 DU -0.120982 0.0154016 DUDX -7280.46 1.62066 2597.63 LINE MINIMIZER REDUCING GRADIENT FROM 129784 TO 129.784 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 1571.0477 2363.6307 3396.0487 181.5386 -38.0656 1252.4116 0.0000 8339.3583 0.0000 17065.9700 0.0000 17065.9700 17065.9700 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114639 DU 0 111.629 DUDX -129784 -129784 337371 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 1525.6199 2359.7375 3255.7872 187.7863 -37.9315 1311.0344 0.0000 8329.9398 0.0000 16931.9737 0.0000 16931.9737 16931.9737 0.0000 LINE MINIMIZER BRACKET: DX 0.000327489 0.000818904 DU -22.3674 133.996 DUDX -129784 -5273.06 337371 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 1527.9903 2358.8227 3261.8059 186.4911 -37.9450 1304.8268 0.0000 8330.8804 0.0000 16932.8722 0.0000 16932.8722 16932.8722 0.0000 LINE MINIMIZER BRACKET: DX 0.000327489 8.18904e-05 DU -22.3674 0.898534 DUDX -129784 -5273.06 27308.9 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 1525.9716 2359.5692 3256.6508 187.5664 -37.9337 1310.0217 0.0000 8330.0924 0.0000 16931.9385 0.0000 16931.9385 16931.9385 0.0000 LINE MINIMIZER BRACKET: DX 1.32903e-05 6.86002e-05 DU -0.0352102 0.933744 DUDX -5273.06 -22.3679 27308.9 LINE MINIMIZER REDUCING GRADIENT FROM 132358 TO 132.358 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 1549.3003 2356.1000 3345.0901 190.2947 -38.0924 1203.3892 0.0000 8346.9402 0.0000 16953.0221 0.0000 16953.0221 16953.0221 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112632 DU 0 21.0836 DUDX -132358 -132358 186701 PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150 1531.8157 2350.9944 3268.2268 185.6309 -38.0037 1261.3472 0.0000 8337.4627 0.0000 16897.4740 0.0000 16897.4740 16897.4740 0.0000 LINE MINIMIZER BRACKET: DX 0.000493382 0.000632938 DU -34.4645 55.5481 DUDX -132358 -4868.09 186701 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 1533.0660 2350.6921 3272.5204 185.7181 -38.0126 1255.3260 0.0000 8338.4093 0.0000 16897.7193 0.0000 16897.7193 16897.7193 0.0000 LINE MINIMIZER BRACKET: DX 0.000493382 6.32938e-05 DU -34.4645 0.245284 DUDX -132358 -4868.09 12670.2 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 1532.1525 2350.8920 3269.3533 185.6472 -38.0061 1259.6659 0.0000 8337.7262 0.0000 16897.4309 0.0000 16897.4309 16897.4309 0.0000 LINE MINIMIZER BRACKET: DX 1.76201e-05 4.56737e-05 DU -0.0430712 0.288355 DUDX -4868.09 -16.8543 12670.2 LINE MINIMIZER REDUCING GRADIENT FROM 229236 TO 229.236 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 1515.0780 2388.5981 3359.2667 219.4665 -38.2919 1171.7763 0.0000 8361.6077 0.0000 16977.5014 0.0000 16977.5014 16977.5014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00095926 DU 0 80.0705 DUDX -229236 -229236 417297 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 1517.0475 2353.7885 3257.7950 193.8114 -38.1121 1224.2916 0.0000 8346.4627 0.0000 16855.0845 0.0000 16855.0845 16855.0845 0.0000 LINE MINIMIZER BRACKET: DX 0.000351602 0.000607658 DU -42.3464 122.417 DUDX -229236 -7818.02 417297 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 1515.4780 2355.5790 3260.6812 195.7012 -38.1302 1218.5526 0.0000 8347.9745 0.0000 16855.8364 0.0000 16855.8364 16855.8364 0.0000 LINE MINIMIZER BRACKET: DX 0.000351602 6.07658e-05 DU -42.3464 0.75183 DUDX -229236 -7818.02 32664.2 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 1516.7197 2354.1056 3258.2353 194.1660 -38.1156 1223.1720 0.0000 8346.7553 0.0000 16855.0383 0.0000 16855.0383 16855.0383 0.0000 LINE MINIMIZER BRACKET: DX 1.17646e-05 4.90012e-05 DU -0.0462184 0.798048 DUDX -7818.02 -27.3692 32664.2 LINE MINIMIZER REDUCING GRADIENT FROM 218651 TO 218.651 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 1522.3142 2367.7709 3337.5563 219.4171 -38.2742 1155.4351 0.0000 8363.2227 0.0000 16927.4421 0.0000 16927.4421 16927.4421 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000662024 DU 0 72.4037 DUDX -218651 -218651 389382 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 1512.2466 2353.2783 3254.6979 200.0164 -38.1687 1199.1923 0.0000 8352.2359 0.0000 16833.4987 0.0000 16833.4987 16833.4987 0.0000 LINE MINIMIZER BRACKET: DX 0.000220647 0.000441378 DU -21.5396 93.9434 DUDX -218651 17189.8 389382 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 1512.4088 2353.1256 3253.4677 199.3070 -38.1634 1201.5266 0.0000 8351.6875 0.0000 16833.3598 0.0000 16833.3598 16833.3598 0.0000 LINE MINIMIZER BRACKET: DX 0.000198582 2.20647e-05 DU -21.6785 0.138908 DUDX -218651 -4662.83 17189.8 PRESSURE: 160 0 0 0 0 0 0 0 0 0 GPRESSURE: 160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160 1512.3690 2353.1537 3253.7022 199.4557 -38.1645 1201.0288 0.0000 8351.8041 0.0000 16833.3489 0.0000 16833.3489 16833.3489 0.0000 LINE MINIMIZER BRACKET: DX 4.69432e-06 1.73704e-05 DU -0.0109144 0.149823 DUDX -4662.83 17.6667 17189.8 LINE MINIMIZER REDUCING GRADIENT FROM 136092 TO 136.092 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 1549.2281 2360.6072 3392.7523 204.6725 -38.3052 1117.6029 0.0000 8367.1810 0.0000 16953.7389 0.0000 16953.7389 16953.7389 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000960961 DU 0 120.39 DUDX -136092 -136092 368724 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 1515.4593 2350.6100 3257.3089 198.1213 -38.2016 1178.1406 0.0000 8355.8005 0.0000 16817.2390 0.0000 16817.2390 16817.2390 0.0000 LINE MINIMIZER BRACKET: DX 0.000250177 0.000710784 DU -16.1099 136.5 DUDX -136092 5985.63 368724 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 1514.9439 2350.7238 3255.8354 198.1646 -38.1979 1180.3920 0.0000 8355.4006 0.0000 16817.2624 0.0000 16817.2624 16817.2624 0.0000 LINE MINIMIZER BRACKET: DX 2.50177e-05 0.000710784 DU -0.0234153 136.5 DUDX -7869.05 5985.63 368724 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 1515.2308 2350.6553 3256.6421 198.1376 -38.2000 1179.1131 0.0000 8355.6276 0.0000 16817.2065 0.0000 16817.2065 16817.2065 0.0000 LINE MINIMIZER BRACKET: DX 1.42003e-05 1.08174e-05 DU -0.0558232 0.0324078 DUDX -7869.05 4.41601 5985.63 LINE MINIMIZER REDUCING GRADIENT FROM 88242 TO 88.242 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 1564.8234 2347.7845 3447.2318 204.9969 -38.3287 1100.2730 0.0000 8376.8457 0.0000 17003.6266 0.0000 17003.6266 17003.6266 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00200572 DU 0 186.42 DUDX -88242 -88242 266986 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 1514.1782 2341.1765 3264.6151 195.8863 -38.2315 1157.9566 0.0000 8360.7819 0.0000 16796.3631 0.0000 16796.3631 16796.3631 0.0000 LINE MINIMIZER BRACKET: DX 0.000488418 0.00151731 DU -20.8435 207.263 DUDX -88242 2363.91 266986 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 1513.9066 2341.8706 3262.6416 195.9939 -38.2283 1160.0150 0.0000 8360.2661 0.0000 16796.4654 0.0000 16796.4654 16796.4654 0.0000 LINE MINIMIZER BRACKET: DX 4.88418e-05 0.00151731 DU -0.102319 207.263 DUDX -6559.67 2363.91 266986 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 1514.0980 2341.3550 3264.0669 195.9123 -38.2307 1158.5010 0.0000 8360.6452 0.0000 16796.3478 0.0000 16796.3478 16796.3478 0.0000 LINE MINIMIZER BRACKET: DX 3.58947e-05 1.29471e-05 DU -0.117636 0.0153166 DUDX -6559.67 1.17014 2363.91 LINE MINIMIZER REDUCING GRADIENT FROM 125452 TO 125.452 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 1518.8189 2340.5631 3335.1162 202.7502 -38.2321 1120.6820 0.0000 8375.9867 0.0000 16855.6851 0.0000 16855.6851 16855.6851 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010025 DU 0 59.3373 DUDX -125452 -125452 235311 PRESSURE: 170 0 0 0 0 0 0 0 0 0 GPRESSURE: 170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170 1508.4343 2336.1142 3262.9131 195.9729 -38.2311 1144.4591 0.0000 8365.8488 0.0000 16775.5113 0.0000 16775.5113 16775.5113 0.0000 LINE MINIMIZER BRACKET: DX 0.000340567 0.000661934 DU -20.8365 80.1738 DUDX -125452 2512.78 235311 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 1508.6671 2336.4072 3261.8052 195.8559 -38.2311 1145.8082 0.0000 8365.3281 0.0000 16775.6406 0.0000 16775.6406 16775.6406 0.0000 LINE MINIMIZER BRACKET: DX 3.40567e-05 0.000661934 DU -0.129353 80.1738 DUDX -10116 2512.78 235311 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 1508.4747 2336.1684 3262.6712 195.9477 -38.2311 1144.7267 0.0000 8365.7451 0.0000 16775.5027 0.0000 16775.5027 16775.5027 0.0000 LINE MINIMIZER BRACKET: DX 2.72767e-05 6.78006e-06 DU -0.13788 0.00852749 DUDX -10116 2.25978 2512.78 LINE MINIMIZER REDUCING GRADIENT FROM 143770 TO 143.77 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 1536.8660 2333.5757 3294.1771 210.6679 -38.2243 1076.7754 0.0000 8383.3861 0.0000 16797.2239 0.0000 16797.2239 16797.2239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968975 DU 0 21.7212 DUDX -143770 -143770 182639 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 1512.9910 2329.6352 3254.2708 199.9935 -38.2281 1114.0246 0.0000 8373.3642 0.0000 16746.0513 0.0000 16746.0513 16746.0513 0.0000 LINE MINIMIZER BRACKET: DX 0.000419136 0.000549839 DU -29.4515 51.1726 DUDX -143770 1907.86 182639 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 1512.0124 2329.9167 3253.5351 199.4269 -38.2284 1117.0048 0.0000 8372.6014 0.0000 16746.2689 0.0000 16746.2689 16746.2689 0.0000 LINE MINIMIZER BRACKET: DX 4.19136e-05 0.000549839 DU -0.217654 51.1726 DUDX -12307.7 1907.86 182639 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 1512.8526 2329.6682 3254.1523 199.9153 -38.2282 1114.4238 0.0000 8373.2617 0.0000 16746.0458 0.0000 16746.0458 16746.0458 0.0000 LINE MINIMIZER BRACKET: DX 3.62828e-05 5.63074e-06 DU -0.223065 0.00541086 DUDX -12307.7 2.34204 1907.86 LINE MINIMIZER REDUCING GRADIENT FROM 136518 TO 136.518 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 1547.4419 2326.4740 3338.7477 207.8201 -38.2052 1015.8276 0.0000 8395.1186 0.0000 16793.2248 0.0000 16793.2248 16793.2248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117185 DU 0 47.179 DUDX -136518 -136518 209585 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 1518.0169 2323.6120 3255.8495 200.3378 -38.2196 1074.5087 0.0000 8381.6848 0.0000 16715.7902 0.0000 16715.7902 16715.7902 0.0000 LINE MINIMIZER BRACKET: DX 0.000452485 0.000719367 DU -30.2556 77.4346 DUDX -136518 2206.04 209585 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 1517.0435 2323.9442 3253.8547 200.1416 -38.2204 1078.3945 0.0000 8380.8416 0.0000 16715.9997 0.0000 16715.9997 16715.9997 0.0000 LINE MINIMIZER BRACKET: DX 4.52485e-05 0.000719367 DU -0.20944 77.4346 DUDX -11472.9 2206.04 209585 PRESSURE: 180 0 0 0 0 0 0 0 0 0 GPRESSURE: 180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180 1517.8529 2323.6615 3255.5006 200.3039 -38.2197 1075.1342 0.0000 8381.5487 0.0000 16715.7822 0.0000 16715.7822 16715.7822 0.0000 LINE MINIMIZER BRACKET: DX 3.7946e-05 7.30245e-06 DU -0.217488 0.00804839 DUDX -11472.9 2.44751 2206.04 LINE MINIMIZER REDUCING GRADIENT FROM 263638 TO 263.638 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 1518.4921 2306.1316 3294.6178 199.0256 -38.2046 1022.8434 0.0000 8397.0014 0.0000 16699.9072 0.0000 16699.9072 16699.9072 0.0000 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 1558.5570 2309.5324 3442.0739 204.8702 -38.1885 977.3351 0.0000 8412.5192 0.0000 16866.6993 0.0000 16866.6993 16866.6993 0.0000 LINE MINIMIZER BRACKET: DX 0.000522397 0.000522397 DU -15.8749 166.792 DUDX -263638 168062 454367 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 1513.5954 2311.0641 3260.1318 198.4906 -38.2111 1044.1681 0.0000 8390.4502 0.0000 16679.6890 0.0000 16679.6890 16679.6890 0.0000 LINE MINIMIZER BRACKET: DX 0.000301196 0.000221201 DU -36.0932 20.2182 DUDX -263638 10120.7 168062 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 1513.4614 2312.0227 3257.2166 198.5289 -38.2120 1047.1649 0.0000 8389.5591 0.0000 16679.7416 0.0000 16679.7416 16679.7416 0.0000 LINE MINIMIZER BRACKET: DX 3.01196e-05 0.000221201 DU -0.052626 20.2182 DUDX -13720.4 10120.7 168062 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 1513.5228 2311.4645 3258.8310 198.5034 -38.2115 1045.4431 0.0000 8390.0702 0.0000 16679.6237 0.0000 16679.6237 16679.6237 0.0000 LINE MINIMIZER BRACKET: DX 1.72769e-05 1.28426e-05 DU -0.117941 0.0653153 DUDX -13720.4 34.1129 10120.7 LINE MINIMIZER REDUCING GRADIENT FROM 222827 TO 222.827 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 1510.9396 2297.7879 3333.1888 190.8471 -38.2769 974.1753 0.0000 8411.7434 0.0000 16680.4053 0.0000 16680.4053 16680.4053 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000813601 DU 0 0.78157 DUDX -222827 -222827 210349 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 1505.5757 2301.1494 3265.5615 192.2322 -38.2444 1008.7407 0.0000 8400.8438 0.0000 16635.8588 0.0000 16635.8588 16635.8588 0.0000 LINE MINIMIZER BRACKET: DX 0.000405054 0.000408546 DU -43.7649 44.5464 DUDX -222827 3700.46 210349 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 1505.7801 2301.8692 3262.0429 192.6320 -38.2411 1012.3013 0.0000 8399.7650 0.0000 16636.1493 0.0000 16636.1493 16636.1493 0.0000 LINE MINIMIZER BRACKET: DX 4.05054e-05 0.000408546 DU -0.290516 44.5464 DUDX -18084.3 3700.46 210349 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 1505.6012 2301.2670 3264.9199 192.2967 -38.2438 1009.3449 0.0000 8400.6602 0.0000 16635.8460 0.0000 16635.8460 16635.8460 0.0000 LINE MINIMIZER BRACKET: DX 3.36125e-05 6.89286e-06 DU -0.303292 0.012776 DUDX -18084.3 9.29894 3700.46 LINE MINIMIZER REDUCING GRADIENT FROM 240346 TO 240.346 PRESSURE: 190 0 0 0 0 0 0 0 0 0 GPRESSURE: 190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190 1562.5880 2287.4641 3304.6498 197.1967 -38.3346 872.9431 0.0000 8429.0508 0.0000 16615.5578 0.0000 16615.5578 16615.5578 0.0000 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 1709.2559 2311.8676 3578.6405 223.7516 -38.4216 758.1754 0.0000 8457.6602 0.0000 17000.9297 0.0000 17000.9297 17000.9297 0.0000 LINE MINIMIZER BRACKET: DX 0.00095248 0.00095248 DU -20.2882 385.372 DUDX -240346 195330 609090 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 1525.8384 2288.9817 3256.6344 192.2942 -38.2942 931.6420 0.0000 8416.2244 0.0000 16573.3209 0.0000 16573.3209 16573.3209 0.0000 LINE MINIMIZER BRACKET: DX 0.000523067 0.000429413 DU -62.5252 42.237 DUDX -240346 740.34 195330 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 1522.6038 2289.6948 3254.1337 191.9994 -38.2892 939.1007 0.0000 8414.6650 0.0000 16573.9082 0.0000 16573.9082 16573.9082 0.0000 LINE MINIMIZER BRACKET: DX 5.23067e-05 0.000429413 DU -0.587387 42.237 DUDX -23206.3 740.34 195330 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 1525.5028 2289.0478 3256.3513 192.2618 -38.2937 932.3848 0.0000 8416.0684 0.0000 16573.3232 0.0000 16573.3232 16573.3232 0.0000 LINE MINIMIZER BRACKET: DX 5.23067e-06 0.000429413 DU -0.00237687 42.237 DUDX -1652.31 740.34 195330 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 1525.7341 2289.0021 3256.5459 192.2841 -38.2940 931.8721 0.0000 8416.1760 0.0000 16573.3202 0.0000 16573.3202 16573.3202 0.0000 LINE MINIMIZER BRACKET: DX 3.61005e-06 1.62062e-06 DU -0.00297786 0.000600988 DUDX -1652.31 -0.927565 740.34 LINE MINIMIZER REDUCING GRADIENT FROM 342868 TO 342.868 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 1523.9052 2264.2455 3265.0275 199.5602 -38.4142 832.4004 0.0000 8444.1110 0.0000 16490.8356 0.0000 16490.8356 16490.8356 0.0000 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 1565.9840 2266.9757 3446.8327 223.2726 -38.5305 757.4868 0.0000 8472.2586 0.0000 16694.2799 0.0000 16694.2799 16694.2799 0.0000 LINE MINIMIZER BRACKET: DX 0.000656476 0.000656476 DU -82.4846 203.444 DUDX -342868 92152.6 527503 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 1520.6290 2267.2042 3248.7432 196.6476 -38.3891 851.4260 0.0000 8438.1835 0.0000 16484.4444 0.0000 16484.4444 16484.4444 0.0000 LINE MINIMIZER BRACKET: DX 0.000517597 0.00013888 DU -88.8759 6.39126 DUDX -342868 -114.232 92152.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 514164 TO 514.164 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 1531.5376 2267.0040 3456.9255 199.2175 -38.3705 841.6198 0.0000 8437.6725 0.0000 16695.6064 0.0000 16695.6064 16695.6064 0.0000 LDB: ============= START OF LOAD BALANCING ============== 5.39932 LDB: ============== END OF LOAD BALANCING =============== 5.39937 LDB: =============== DONE WITH MIGRATION ================ 5.39951 LINE MINIMIZER BRACKET: DX 0 0.000574835 DU 0 211.162 DUDX -514164 -514164 1.23288e+06 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0260002 s/step 0.300929 days/ns 81.6602 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 1512.4545 2263.0057 3234.2393 191.1335 -38.3835 841.2615 0.0000 8438.0331 0.0000 16441.7440 0.0000 16441.7440 16441.7440 0.0000 LINE MINIMIZER BRACKET: DX 0.000167644 0.000407191 DU -42.7004 253.862 DUDX -514164 4350.57 1.23288e+06 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 1512.8516 2263.2737 3232.8613 191.4524 -38.3841 842.0013 0.0000 8438.0480 0.0000 16442.1043 0.0000 16442.1043 16442.1043 0.0000 LINE MINIMIZER BRACKET: DX 1.67644e-05 0.000407191 DU -0.360301 253.862 DUDX -47346.9 4350.57 1.23288e+06 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 1512.4900 2263.0310 3234.0733 191.1631 -38.3836 841.3327 0.0000 8438.0346 0.0000 16441.7410 0.0000 16441.7410 16441.7410 0.0000 LINE MINIMIZER BRACKET: DX 1.5088e-05 1.67644e-06 DU -0.363268 0.00296744 DUDX -47346.9 -816.648 4350.57 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 1512.4843 2263.0269 3234.0991 191.1584 -38.3836 841.3214 0.0000 8438.0343 0.0000 16441.7409 0.0000 16441.7409 16441.7409 0.0000 LINE MINIMIZER BRACKET: DX 2.64632e-07 1.41181e-06 DU -0.000120214 0.00308766 DUDX -816.648 -0.948191 4350.57 LINE MINIMIZER REDUCING GRADIENT FROM 146039 TO 146.039 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 1508.4150 2258.8088 3279.2886 182.7054 -38.3823 837.6025 0.0000 8437.3244 0.0000 16465.7624 0.0000 16465.7624 16465.7624 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000905252 DU 0 24.0215 DUDX -146039 -146039 200117 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 1493.9334 2256.3834 3239.4749 185.8975 -38.3829 838.6439 0.0000 8437.7325 0.0000 16413.6827 0.0000 16413.6827 16413.6827 0.0000 LINE MINIMIZER BRACKET: DX 0.000383028 0.000522223 DU -28.0582 52.0797 DUDX -146039 -305.228 200117 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 1493.3196 2256.0280 3241.7553 185.3724 -38.3828 838.4036 0.0000 8437.6915 0.0000 16414.1875 0.0000 16414.1875 16414.1875 0.0000 LINE MINIMIZER BRACKET: DX 0.000383028 5.22223e-05 DU -28.0582 0.504832 DUDX -146039 -305.228 19642.9 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 1493.8514 2256.3419 3239.6861 185.8430 -38.3829 838.6185 0.0000 8437.7284 0.0000 16413.6863 0.0000 16413.6863 16413.6863 0.0000 LINE MINIMIZER BRACKET: DX 0.000383028 5.22223e-06 DU -28.0582 0.00360937 DUDX -146039 -305.228 1688.69 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 1493.9206 2256.3769 3239.5070 185.8891 -38.3829 838.6400 0.0000 8437.7319 0.0000 16413.6826 0.0000 16413.6826 16413.6826 0.0000 LINE MINIMIZER BRACKET: DX 7.99879e-07 4.42235e-06 DU -0.000106968 0.00371634 DUDX -305.228 0.162828 1688.69 LINE MINIMIZER REDUCING GRADIENT FROM 98889.1 TO 98.8891 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 1549.7564 2266.8087 3383.3055 209.3867 -38.4120 810.5427 0.0000 8437.8504 0.0000 16619.2383 0.0000 16619.2383 16619.2383 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152628 DU 0 205.556 DUDX -98889.1 -98889.1 369361 PRESSURE: 210 0 0 0 0 0 0 0 0 0 GPRESSURE: 210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210 1492.5771 2252.1114 3233.9462 187.7324 -38.3890 831.7363 0.0000 8437.7546 0.0000 16397.4690 0.0000 16397.4690 16397.4690 0.0000 LINE MINIMIZER BRACKET: DX 0.000323104 0.00120318 DU -16.2136 221.769 DUDX -98889.1 -1180.02 369361 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 1493.8962 2251.4088 3236.7245 188.8410 -38.3913 829.2965 0.0000 8437.7634 0.0000 16399.5391 0.0000 16399.5391 16399.5391 0.0000 LINE MINIMIZER BRACKET: DX 0.000323104 0.000120318 DU -16.2136 2.07011 DUDX -98889.1 -1180.02 35624.8 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 1492.6647 2252.0195 3234.1044 187.8329 -38.3892 831.4891 0.0000 8437.7555 0.0000 16397.4769 0.0000 16397.4769 16397.4769 0.0000 LINE MINIMIZER BRACKET: DX 0.000323104 1.20318e-05 DU -16.2136 0.00788825 DUDX -98889.1 -1180.02 2491.1 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 1492.6042 2252.0814 3233.9942 187.7644 -38.3891 831.6567 0.0000 8437.7548 0.0000 16397.4667 0.0000 16397.4667 16397.4667 0.0000 LINE MINIMIZER BRACKET: DX 3.86724e-06 8.16453e-06 DU -0.00229743 0.0101857 DUDX -1180.02 -0.285397 2491.1 LINE MINIMIZER REDUCING GRADIENT FROM 95851.9 TO 95.8519 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 1527.6183 2269.5650 3311.5375 202.4544 -38.4463 804.6917 0.0000 8439.3128 0.0000 16516.7334 0.0000 16516.7334 16516.7334 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108782 DU 0 119.267 DUDX -95851.9 -95851.9 344059 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 1492.7890 2251.8704 3225.8595 189.3287 -38.4024 824.4142 0.0000 8438.1171 0.0000 16383.9767 0.0000 16383.9767 16383.9767 0.0000 LINE MINIMIZER BRACKET: DX 0.00025371 0.000834112 DU -13.4901 132.757 DUDX -95851.9 -9011.29 344059 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 1493.9248 2252.3771 3226.1352 190.0683 -38.4068 822.1612 0.0000 8438.2364 0.0000 16384.4962 0.0000 16384.4962 16384.4962 0.0000 LINE MINIMIZER BRACKET: DX 0.00025371 8.34112e-05 DU -13.4901 0.519558 DUDX -95851.9 -9011.29 21648.2 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 1493.0697 2251.9906 3225.7786 189.5354 -38.4037 823.7416 0.0000 8438.1524 0.0000 16383.8646 0.0000 16383.8646 16383.8646 0.0000 LINE MINIMIZER BRACKET: DX 2.46599e-05 5.87513e-05 DU -0.112017 0.631575 DUDX -9011.29 -58.6411 21648.2 LINE MINIMIZER REDUCING GRADIENT FROM 76915.9 TO 76.9159 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 1505.9771 2253.0750 3248.6926 193.0832 -38.4562 809.8439 0.0000 8441.3525 0.0000 16413.5680 0.0000 16413.5680 16413.5680 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111315 DU 0 29.7034 DUDX -76915.9 -76915.9 134686 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 1490.9248 2248.4868 3220.0147 189.4368 -38.4233 817.8109 0.0000 8439.3385 0.0000 16367.5892 0.0000 16367.5892 16367.5892 0.0000 LINE MINIMIZER BRACKET: DX 0.000413217 0.000699929 DU -16.2754 45.9788 DUDX -76915.9 -1365.7 134686 PRESSURE: 220 0 0 0 0 0 0 0 0 0 GPRESSURE: 220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220 1491.3788 2248.3484 3220.6357 189.5791 -38.4266 816.8967 0.0000 8439.5397 0.0000 16367.9518 0.0000 16367.9518 16367.9518 0.0000 LINE MINIMIZER BRACKET: DX 0.000413217 6.99929e-05 DU -16.2754 0.362541 DUDX -76915.9 -1365.7 11740.6 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 1490.9611 2248.4662 3220.0573 189.4495 -38.4236 817.7143 0.0000 8439.3595 0.0000 16367.5842 0.0000 16367.5842 16367.5842 0.0000 LINE MINIMIZER BRACKET: DX 7.30202e-06 6.26908e-05 DU -0.00501491 0.367556 DUDX -1365.7 -2.91922 11740.6 LINE MINIMIZER REDUCING GRADIENT FROM 90933.7 TO 90.9337 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 1509.4549 2250.1134 3305.6571 185.2460 -38.4970 779.9211 0.0000 8446.0767 0.0000 16437.9722 0.0000 16437.9722 16437.9722 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130688 DU 0 70.388 DUDX -90933.7 -90933.7 199229 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 1490.3844 2242.4939 3222.7355 185.6785 -38.4469 804.4470 0.0000 8441.4648 0.0000 16348.7573 0.0000 16348.7573 16348.7573 0.0000 LINE MINIMIZER BRACKET: DX 0.000410378 0.000896505 DU -18.8269 89.2149 DUDX -90933.7 -494.269 199229 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 1491.0463 2241.9783 3226.2401 185.1487 -38.4519 801.7208 0.0000 8441.9253 0.0000 16349.6076 0.0000 16349.6076 16349.6076 0.0000 LINE MINIMIZER BRACKET: DX 0.000410378 8.96505e-05 DU -18.8269 0.850256 DUDX -90933.7 -494.269 19469.6 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 1490.4380 2242.4296 3223.0384 185.6207 -38.4474 804.1717 0.0000 8441.5109 0.0000 16348.7619 0.0000 16348.7619 16348.7619 0.0000 LINE MINIMIZER BRACKET: DX 0.000410378 8.96505e-06 DU -18.8269 0.00452494 DUDX -90933.7 -494.269 1499.97 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 1490.3974 2242.4777 3222.8095 185.6641 -38.4470 804.3789 0.0000 8441.4762 0.0000 16348.7568 0.0000 16348.7568 16348.7568 0.0000 LINE MINIMIZER BRACKET: DX 2.21779e-06 6.74726e-06 DU -0.000530093 0.00505503 DUDX -494.269 -0.977785 1499.97 LINE MINIMIZER REDUCING GRADIENT FROM 128259 TO 128.259 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 1511.2512 2246.7207 3283.4423 183.6945 -38.4582 764.0761 0.0000 8448.6070 0.0000 16399.3335 0.0000 16399.3335 16399.3335 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000842097 DU 0 50.5766 DUDX -128259 -128259 237842 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 1491.3038 2237.9717 3223.7983 183.2549 -38.4508 789.3149 0.0000 8443.9005 0.0000 16331.0933 0.0000 16331.0933 16331.0933 0.0000 LINE MINIMIZER BRACKET: DX 0.000286765 0.000555332 DU -17.6635 68.2401 DUDX -128259 3624.37 237842 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 1490.9204 2238.1507 3222.7213 183.4142 -38.4504 790.7587 0.0000 8443.6579 0.0000 16331.1728 0.0000 16331.1728 16331.1728 0.0000 LINE MINIMIZER BRACKET: DX 2.86765e-05 0.000555332 DU -0.0794955 68.2401 DUDX -9180.89 3624.37 237842 PRESSURE: 230 0 0 0 0 0 0 0 0 0 GPRESSURE: 230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230 1491.1886 2238.0162 3223.4719 183.2982 -38.4507 789.7225 0.0000 8443.8318 0.0000 16331.0786 0.0000 16331.0786 16331.0786 0.0000 LINE MINIMIZER BRACKET: DX 2.05522e-05 8.12427e-06 DU -0.0942509 0.0147554 DUDX -9180.89 4.41412 3624.37 LINE MINIMIZER REDUCING GRADIENT FROM 127374 TO 127.374 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 1522.4456 2267.8665 3323.1681 186.0472 -38.4484 753.0942 0.0000 8453.7088 0.0000 16467.8820 0.0000 16467.8820 16467.8820 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108536 DU 0 136.803 DUDX -127374 -127374 377094 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 1489.6092 2238.3566 3217.4399 181.4355 -38.4505 778.8300 0.0000 8446.3076 0.0000 16313.5284 0.0000 16313.5284 16313.5284 0.0000 LINE MINIMIZER BRACKET: DX 0.000272764 0.000812597 DU -17.5502 154.354 DUDX -127374 -765.89 377094 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 1490.3688 2239.3845 3219.6506 181.2155 -38.4503 775.8052 0.0000 8447.0460 0.0000 16315.0203 0.0000 16315.0203 16315.0203 0.0000 LINE MINIMIZER BRACKET: DX 0.000272764 8.12597e-05 DU -17.5502 1.49189 DUDX -127374 -765.89 37510.1 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 1489.6598 2238.4402 3217.5771 181.4066 -38.4504 778.5229 0.0000 8446.3814 0.0000 16313.5376 0.0000 16313.5376 16313.5376 0.0000 LINE MINIMIZER BRACKET: DX 0.000272764 8.12597e-06 DU -17.5502 0.00928519 DUDX -127374 -765.89 3053.51 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 1489.6189 2238.3731 3217.4659 181.4296 -38.4505 778.7683 0.0000 8446.3224 0.0000 16313.5277 0.0000 16313.5277 16313.5277 0.0000 LINE MINIMIZER BRACKET: DX 1.63045e-06 6.49552e-06 DU -0.000630071 0.00991527 DUDX -765.89 0.265964 3053.51 LINE MINIMIZER REDUCING GRADIENT FROM 98811.4 TO 98.8114 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 1544.6712 2284.9859 3386.3882 212.8548 -38.3601 750.3310 0.0000 8459.1796 0.0000 16600.0505 0.0000 16600.0505 16600.0505 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173227 DU 0 286.523 DUDX -98811.4 -98811.4 438563 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 1487.1501 2237.0200 3208.4224 183.2589 -38.4347 771.0218 0.0000 8448.7178 0.0000 16297.1564 0.0000 16297.1564 16297.1564 0.0000 LINE MINIMIZER BRACKET: DX 0.000323919 0.00140835 DU -16.3713 302.894 DUDX -98811.4 -2086.4 438563 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 1487.8997 2237.8832 3210.1084 184.6234 -38.4277 768.0004 0.0000 8449.7606 0.0000 16299.8480 0.0000 16299.8480 16299.8480 0.0000 LINE MINIMIZER BRACKET: DX 0.000323919 0.000140835 DU -16.3713 2.69155 DUDX -98811.4 -2086.4 40355.1 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 1487.1753 2237.0668 3208.4367 183.3798 -38.4340 770.7102 0.0000 8448.8221 0.0000 16297.1568 0.0000 16297.1568 16297.1568 0.0000 LINE MINIMIZER BRACKET: DX 0.000323919 1.40835e-05 DU -16.3713 0.000416589 DUDX -98811.4 -2086.4 2145.61 LINE MINIMIZER REDUCING GRADIENT FROM 88618.3 TO 88.6183 PRESSURE: 240 0 0 0 0 0 0 0 0 0 GPRESSURE: 240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240 1536.1503 2255.1490 3307.5167 184.1550 -38.2788 729.6555 0.0000 8459.3535 0.0000 16433.7011 0.0000 16433.7011 16433.7011 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143763 DU 0 136.544 DUDX -88618.3 -88618.3 280901 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 1489.3488 2234.9146 3204.4222 180.7639 -38.3970 759.1688 0.0000 8451.3574 0.0000 16281.5787 0.0000 16281.5787 16281.5787 0.0000 LINE MINIMIZER BRACKET: DX 0.000346958 0.00109068 DU -15.5781 152.122 DUDX -88618.3 -897.797 280901 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 1491.2894 2235.1020 3206.7625 180.3209 -38.3854 755.7566 0.0000 8452.1552 0.0000 16283.0011 0.0000 16283.0011 16283.0011 0.0000 LINE MINIMIZER BRACKET: DX 0.000346958 0.000109068 DU -15.5781 1.42239 DUDX -88618.3 -897.797 27000.5 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 1489.5157 2234.9148 3204.5778 180.7116 -38.3959 758.8229 0.0000 8451.4371 0.0000 16281.5841 0.0000 16281.5841 16281.5841 0.0000 LINE MINIMIZER BRACKET: DX 0.000346958 1.09068e-05 DU -15.5781 0.00539222 DUDX -88618.3 -897.797 1886.41 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 1489.4020 2234.9142 3204.4705 180.7469 -38.3967 759.0572 0.0000 8451.3831 0.0000 16281.5771 0.0000 16281.5771 16281.5771 0.0000 LINE MINIMIZER BRACKET: DX 3.51678e-06 7.38998e-06 DU -0.00157925 0.00697148 DUDX -897.797 -0.200576 1886.41 LINE MINIMIZER REDUCING GRADIENT FROM 122204 TO 122.204 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 1518.7609 2222.0310 3296.1720 172.5772 -38.2437 726.5456 0.0000 8461.8066 0.0000 16359.6494 0.0000 16359.6494 16359.6494 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000963175 DU 0 78.0723 DUDX -122204 -122204 265993 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 1491.6318 2226.1432 3207.1338 176.0226 -38.3513 748.0270 0.0000 8454.5098 0.0000 16265.1168 0.0000 16265.1168 16265.1168 0.0000 LINE MINIMIZER BRACKET: DX 0.000289538 0.000673637 DU -16.4603 94.5326 DUDX -122204 6515.19 265993 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 1491.1575 2226.8323 3205.7915 176.4027 -38.3559 749.0816 0.0000 8454.1968 0.0000 16265.1065 0.0000 16265.1065 16265.1065 0.0000 LINE MINIMIZER BRACKET: DX 0.000260584 2.89538e-05 DU -16.4706 0.0103228 DUDX -122204 -5821.17 6515.19 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 1491.3740 2226.5024 3206.3955 176.2211 -38.3537 748.5834 0.0000 8454.3442 0.0000 16265.0669 0.0000 16265.0669 16265.0669 0.0000 LINE MINIMIZER BRACKET: DX 1.36414e-05 1.53124e-05 DU -0.0396444 0.0499671 DUDX -5821.17 5.25076 6515.19 LINE MINIMIZER REDUCING GRADIENT FROM 148753 TO 148.753 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 1500.4505 2213.4511 3267.8536 167.5396 -38.2695 727.2515 0.0000 8465.5768 0.0000 16303.8537 0.0000 16303.8537 16303.8537 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000760976 DU 0 38.7868 DUDX -148753 -148753 227229 PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250 1489.1980 2216.3556 3210.0394 170.9188 -38.3227 739.1166 0.0000 8458.5193 0.0000 16245.8250 0.0000 16245.8250 16245.8250 0.0000 LINE MINIMIZER BRACKET: DX 0.000283386 0.00047759 DU -19.2419 58.0287 DUDX -148753 8515.01 227229 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 1489.1259 2217.0896 3208.4861 171.3305 -38.3259 739.9820 0.0000 8458.1014 0.0000 16245.7896 0.0000 16245.7896 16245.7896 0.0000 LINE MINIMIZER BRACKET: DX 0.000255048 2.83386e-05 DU -19.2773 0.035364 DUDX -148753 -6058.2 8515.01 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 1489.1479 2216.7777 3209.1007 171.1567 -38.3246 739.6210 0.0000 8458.2747 0.0000 16245.7542 0.0000 16245.7542 16245.7542 0.0000 LINE MINIMIZER BRACKET: DX 1.17492e-05 1.65895e-05 DU -0.0354631 0.0708271 DUDX -6058.2 11.9994 8515.01 LINE MINIMIZER REDUCING GRADIENT FROM 133297 TO 133.297 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 1499.3276 2211.8560 3226.6792 179.7283 -38.2670 713.4117 0.0000 8470.3319 0.0000 16263.0676 0.0000 16263.0676 16263.0676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000776873 DU 0 17.3135 DUDX -133297 -133297 173427 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 1487.3689 2209.5884 3201.1500 173.4013 -38.3003 727.3610 0.0000 8463.4324 0.0000 16224.0018 0.0000 16224.0018 16224.0018 0.0000 LINE MINIMIZER BRACKET: DX 0.000332796 0.000444077 DU -21.7523 39.0658 DUDX -133297 1410.7 173427 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 1487.1390 2209.9610 3200.8638 173.0792 -38.3027 728.5177 0.0000 8462.9162 0.0000 16224.1741 0.0000 16224.1741 16224.1741 0.0000 LINE MINIMIZER BRACKET: DX 3.32796e-05 0.000444077 DU -0.172317 39.0658 DUDX -11774.4 1410.7 173427 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 1487.3399 2209.6247 3201.1082 173.3658 -38.3006 727.4841 0.0000 8463.3772 0.0000 16223.9993 0.0000 16223.9993 16223.9993 0.0000 LINE MINIMIZER BRACKET: DX 2.97168e-05 3.5628e-06 DU -0.174826 0.0025086 DUDX -11774.4 1.53938 1410.7 LINE MINIMIZER REDUCING GRADIENT FROM 103143 TO 103.143 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 1520.7113 2220.4769 3234.0293 191.4479 -38.2529 674.4105 0.0000 8480.7095 0.0000 16283.5325 0.0000 16283.5325 16283.5325 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116967 DU 0 59.5332 DUDX -103143 -103143 201221 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 1488.4373 2207.5933 3191.5096 177.3043 -38.2851 708.4252 0.0000 8469.1687 0.0000 16204.1533 0.0000 16204.1533 16204.1533 0.0000 LINE MINIMIZER BRACKET: DX 0.000391596 0.000778073 DU -19.846 79.3792 DUDX -103143 1311.6 201221 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 1487.8751 2207.5389 3191.5022 176.8130 -38.2867 710.2724 0.0000 8468.5890 0.0000 16204.3039 0.0000 16204.3039 16204.3039 0.0000 LINE MINIMIZER BRACKET: DX 3.91596e-05 0.000778073 DU -0.15059 79.3792 DUDX -9006.65 1311.6 201221 PRESSURE: 260 0 0 0 0 0 0 0 0 0 GPRESSURE: 260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260 1488.3602 2207.5832 3191.4969 177.2407 -38.2853 708.6594 0.0000 8469.0950 0.0000 16204.1501 0.0000 16204.1501 16204.1501 0.0000 LINE MINIMIZER BRACKET: DX 3.41799e-05 4.97967e-06 DU -0.153832 0.00324255 DUDX -9006.65 1.02405 1311.6 LINE MINIMIZER REDUCING GRADIENT FROM 104280 TO 104.28 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 1534.7038 2209.1713 3271.6917 174.2476 -38.2001 650.3692 0.0000 8490.8878 0.0000 16292.8713 0.0000 16292.8713 16292.8713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122332 DU 0 88.7212 DUDX -104280 -104280 248501 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 1489.5059 2202.2563 3192.4198 173.9633 -38.2606 689.9610 0.0000 8475.5076 0.0000 16185.3532 0.0000 16185.3532 16185.3532 0.0000 LINE MINIMIZER BRACKET: DX 0.000360758 0.00086256 DU -18.7969 107.518 DUDX -104280 105.316 248501 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 1488.9231 2202.5693 3191.4700 174.1988 -38.2631 691.7740 0.0000 8474.8658 0.0000 16185.5378 0.0000 16185.5378 16185.5378 0.0000 LINE MINIMIZER BRACKET: DX 3.60758e-05 0.00086256 DU -0.184616 107.518 DUDX -10340.7 105.316 248501 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 1489.4429 2202.2854 3192.3162 173.9859 -38.2609 690.1418 0.0000 8475.4434 0.0000 16185.3547 0.0000 16185.3547 16185.3547 0.0000 LINE MINIMIZER BRACKET: DX 3.60758e-06 0.00086256 DU -0.00147599 107.518 DUDX -939.297 105.316 248501 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 1489.4994 2202.2592 3192.4091 173.9656 -38.2607 689.9795 0.0000 8475.5010 0.0000 16185.3532 0.0000 16185.3532 16185.3532 0.0000 LINE MINIMIZER BRACKET: DX 3.23832e-06 3.69262e-07 DU -0.00149009 1.40997e-05 DUDX -939.297 -1.60787 105.316 LINE MINIMIZER REDUCING GRADIENT FROM 98044 TO 98.044 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 1524.4047 2183.3835 3319.9882 168.4545 -38.2407 607.1030 0.0000 8500.2588 0.0000 16265.3520 0.0000 16265.3520 16265.3520 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012694 DU 0 79.9988 DUDX -98044 -98044 221863 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 1493.4856 2193.1164 3201.7926 169.7579 -38.2552 663.5165 0.0000 8483.0196 0.0000 16166.4335 0.0000 16166.4335 16166.4335 0.0000 LINE MINIMIZER BRACKET: DX 0.000386355 0.000883042 DU -18.9197 98.9185 DUDX -98044 269.765 221863 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 1492.8271 2193.8977 3199.6823 170.0807 -38.2558 666.1144 0.0000 8482.2671 0.0000 16166.6135 0.0000 16166.6135 16166.6135 0.0000 LINE MINIMIZER BRACKET: DX 3.86355e-05 0.000883042 DU -0.180079 98.9185 DUDX -9592.97 269.765 221863 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 1493.4171 2193.1932 3201.5698 169.7892 -38.2553 663.7758 0.0000 8482.9444 0.0000 16166.4344 0.0000 16166.4344 16166.4344 0.0000 LINE MINIMIZER BRACKET: DX 3.86355e-06 0.000883042 DU -0.000885115 98.9185 DUDX -716.53 269.765 221863 PRESSURE: 270 0 0 0 0 0 0 0 0 0 GPRESSURE: 270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270 1493.4670 2193.1372 3201.7321 169.7663 -38.2552 663.5866 0.0000 8482.9993 0.0000 16166.4333 0.0000 16166.4333 16166.4333 0.0000 LINE MINIMIZER BRACKET: DX 2.81892e-06 1.04464e-06 DU -0.00100968 0.000124564 DUDX -716.53 3.08839 269.765 LINE MINIMIZER REDUCING GRADIENT FROM 167550 TO 167.55 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 1510.5725 2179.8911 3261.9640 168.0850 -38.3683 545.6529 0.0000 8515.7760 0.0000 16143.5732 0.0000 16143.5732 16143.5732 0.0000 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 1569.7079 2195.6864 3488.3289 181.2371 -38.4766 439.2595 0.0000 8548.8083 0.0000 16384.5515 0.0000 16384.5515 16384.5515 0.0000 LINE MINIMIZER BRACKET: DX 0.00102685 0.00102685 DU -22.8601 240.978 DUDX -167550 116305 343191 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 1498.3512 2182.0378 3212.8998 166.9203 -38.3214 593.7249 0.0000 8501.9894 0.0000 16117.6019 0.0000 16117.6019 16117.6019 0.0000 LINE MINIMIZER BRACKET: DX 0.000595912 0.000430937 DU -48.8314 25.9713 DUDX -167550 2424.58 116305 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 1497.2372 2182.7268 3208.7092 166.9712 -38.3149 600.5333 0.0000 8500.0865 0.0000 16117.9494 0.0000 16117.9494 16117.9494 0.0000 LINE MINIMIZER BRACKET: DX 5.95912e-05 0.000430937 DU -0.347449 25.9713 DUDX -14112.1 2424.58 116305 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 1498.1789 2182.1331 3212.2431 166.9245 -38.3205 594.7222 0.0000 8501.7099 0.0000 16117.5913 0.0000 16117.5913 16117.5913 0.0000 LINE MINIMIZER BRACKET: DX 5.084e-05 8.75115e-06 DU -0.358096 0.0106466 DUDX -14112.1 6.30927 2424.58 LINE MINIMIZER REDUCING GRADIENT FROM 451797 TO 451.797 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 1493.3470 2165.8983 3226.1239 178.1259 -38.3892 516.1544 0.0000 8525.9162 0.0000 16067.1767 0.0000 16067.1767 16067.1767 0.0000 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 1516.6556 2170.9888 3443.8919 205.1953 -38.4557 447.0680 0.0000 8550.2610 0.0000 16295.6048 0.0000 16295.6048 16295.6048 0.0000 LINE MINIMIZER BRACKET: DX 0.000481692 0.000481692 DU -50.4146 228.428 DUDX -451797 211349 714327 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 1491.8820 2169.0615 3194.9155 172.4629 -38.3665 541.3741 0.0000 8517.8062 0.0000 16049.1357 0.0000 16049.1357 16049.1357 0.0000 LINE MINIMIZER BRACKET: DX 0.000320613 0.000161079 DU -68.4556 18.041 DUDX -451797 9773.68 211349 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 1491.9614 2169.9691 3191.6585 171.5567 -38.3619 546.5202 0.0000 8516.1938 0.0000 16049.4977 0.0000 16049.4977 16049.4977 0.0000 LINE MINIMIZER BRACKET: DX 3.20613e-05 0.000161079 DU -0.361978 18.041 DUDX -32479.7 9773.68 211349 PRESSURE: 280 0 0 0 0 0 0 0 0 0 GPRESSURE: 280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280 1491.8894 2169.2639 3194.0689 172.2460 -38.3654 542.5643 0.0000 8517.4321 0.0000 16049.0992 0.0000 16049.0992 16049.0992 0.0000 LINE MINIMIZER BRACKET: DX 2.46231e-05 7.43826e-06 DU -0.398491 0.0365133 DUDX -32479.7 37.6665 9773.68 LINE MINIMIZER REDUCING GRADIENT FROM 308339 TO 308.339 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 1487.1845 2157.8585 3253.9916 178.2861 -38.4782 450.5319 0.0000 8543.6862 0.0000 16033.0605 0.0000 16033.0605 16033.0605 0.0000 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 1533.6209 2170.1604 3597.9966 202.7314 -38.5870 369.3495 0.0000 8570.1023 0.0000 16405.3741 0.0000 16405.3741 16405.3741 0.0000 LINE MINIMIZER BRACKET: DX 0.000716954 0.000716954 DU -16.0386 372.314 DUDX -308339 263470 756119 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 1482.9574 2160.2285 3188.0018 173.0954 -38.4267 491.5665 0.0000 8531.5663 0.0000 15988.9892 0.0000 15988.9892 15988.9892 0.0000 LINE MINIMIZER BRACKET: DX 0.000386532 0.000330422 DU -60.11 44.0714 DUDX -308339 262.328 263470 LINE MINIMIZER REDUCING GRADIENT FROM 306425 TO 306.425 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 1496.3356 2136.4749 3286.5757 175.6333 -38.6203 369.0911 0.0000 8565.3369 0.0000 15990.8271 0.0000 15990.8271 15990.8271 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000874088 DU 0 1.83793 DUDX -306425 -306425 306099 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 1481.1224 2143.1515 3188.9868 170.5929 -38.5240 429.1300 0.0000 8548.3037 0.0000 15922.7634 0.0000 15922.7634 15922.7634 0.0000 LINE MINIMIZER BRACKET: DX 0.000434065 0.000440023 DU -66.2258 68.0637 DUDX -306425 1182.53 306099 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 1480.5460 2144.3942 3184.5845 170.5107 -38.5143 435.2285 0.0000 8546.6271 0.0000 15923.3767 0.0000 15923.3767 15923.3767 0.0000 LINE MINIMIZER BRACKET: DX 4.34065e-05 0.000440023 DU -0.613266 68.0637 DUDX -29451.1 1182.53 306099 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 1481.0572 2143.2711 3188.5038 170.5814 -38.5230 429.7385 0.0000 8548.1360 0.0000 15922.7649 0.0000 15922.7649 15922.7649 0.0000 LINE MINIMIZER BRACKET: DX 4.34065e-06 0.000440023 DU -0.00148705 68.0637 DUDX -1877.8 1182.53 306099 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 1481.0969 2143.1977 3188.7984 170.5884 -38.5236 429.3659 0.0000 8548.2387 0.0000 15922.7624 0.0000 15922.7624 15922.7624 0.0000 LINE MINIMIZER BRACKET: DX 2.65785e-06 1.68281e-06 DU -0.00246737 0.000980317 DUDX -1877.8 -3.82496 1182.53 LINE MINIMIZER REDUCING GRADIENT FROM 335024 TO 335.024 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 1486.8933 2132.7037 3277.8039 169.2010 -38.6421 320.5446 0.0000 8578.5542 0.0000 15927.0586 0.0000 15927.0586 15927.0586 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000682653 DU 0 4.29619 DUDX -335024 -335024 375038 PRESSURE: 290 0 0 0 0 0 0 0 0 0 GPRESSURE: 290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290 1478.7055 2133.3081 3185.9412 166.8473 -38.5823 374.6429 0.0000 8563.0913 0.0000 15863.9540 0.0000 15863.9540 15863.9540 0.0000 LINE MINIMIZER BRACKET: DX 0.000335033 0.00034762 DU -58.8084 63.1046 DUDX -335024 -7482.08 375038 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 1479.0426 2132.8084 3190.5360 166.7878 -38.5884 369.1118 0.0000 8564.6352 0.0000 15864.3333 0.0000 15864.3333 15864.3333 0.0000 LINE MINIMIZER BRACKET: DX 0.000335033 3.4762e-05 DU -58.8084 0.379258 DUDX -335024 -7482.08 29377.6 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 1478.7653 2133.1985 3186.7963 166.8300 -38.5836 373.5157 0.0000 8563.4053 0.0000 15863.9275 0.0000 15863.9275 15863.9275 0.0000 LINE MINIMIZER BRACKET: DX 7.07071e-06 2.76913e-05 DU -0.0265443 0.405802 DUDX -7482.08 -21.5206 29377.6 LINE MINIMIZER REDUCING GRADIENT FROM 288742 TO 288.742 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 1485.5370 2125.9798 3228.2853 179.8851 -38.6544 276.3319 0.0000 8591.5238 0.0000 15848.8884 0.0000 15848.8884 15848.8884 0.0000 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 1539.6853 2150.4144 3527.3683 216.9408 -38.7204 188.9871 0.0000 8619.8139 0.0000 16204.4896 0.0000 16204.4896 16204.4896 0.0000 LINE MINIMIZER BRACKET: DX 0.000697325 0.000697325 DU -15.0391 355.601 DUDX -288742 245869 767969 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 1476.5144 2125.4162 3176.7912 171.0020 -38.6225 319.7599 0.0000 8578.5770 0.0000 15809.4383 0.0000 15809.4383 15809.4383 0.0000 LINE MINIMIZER BRACKET: DX 0.00037678 0.000320546 DU -54.4892 39.4501 DUDX -288742 77.9615 245869 LINE MINIMIZER REDUCING GRADIENT FROM 250483 TO 250.483 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 1483.5793 2128.2335 3304.5183 180.1727 -38.7345 219.7628 0.0000 8611.6346 0.0000 15889.1666 0.0000 15889.1666 15889.1666 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000899473 DU 0 79.7283 DUDX -250483 -250483 425342 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 1471.8259 2122.1865 3169.5612 170.6477 -38.6648 281.0132 0.0000 8590.7575 0.0000 15767.3272 0.0000 15767.3272 15767.3272 0.0000 LINE MINIMIZER BRACKET: DX 0.000332185 0.000567288 DU -42.1111 121.839 DUDX -250483 -853.179 425342 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 1471.8833 2122.1364 3174.6942 171.0209 -38.6719 274.6107 0.0000 8592.8410 0.0000 15768.5145 0.0000 15768.5145 15768.5145 0.0000 LINE MINIMIZER BRACKET: DX 0.000332185 5.67288e-05 DU -42.1111 1.18733 DUDX -250483 -853.179 42725.5 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 1471.8204 2122.1749 3169.9896 170.6793 -38.6655 280.3702 0.0000 8590.9659 0.0000 15767.3347 0.0000 15767.3347 15767.3347 0.0000 LDB: ============= START OF LOAD BALANCING ============== 7.96949 LDB: ============== END OF LOAD BALANCING =============== 7.96954 LDB: =============== DONE WITH MIGRATION ================ 7.9697 LINE MINIMIZER BRACKET: DX 0.000332185 5.67288e-06 DU -42.1111 0.0075351 DUDX -250483 -853.179 3500.42 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0257142 s/step 0.297618 days/ns 81.8086 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 1471.8246 2122.1841 3169.6435 170.6538 -38.6649 280.8874 0.0000 8590.7983 0.0000 15767.3267 0.0000 15767.3267 15767.3267 0.0000 LINE MINIMIZER BRACKET: DX 1.10935e-06 4.56353e-06 DU -0.000466117 0.00800122 DUDX -853.179 -1.91931 3500.42 LINE MINIMIZER REDUCING GRADIENT FROM 236436 TO 236.436 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 1477.4934 2108.5978 3219.3956 175.0224 -38.7538 210.7751 0.0000 8612.6826 0.0000 15765.2130 0.0000 15765.2130 15765.2130 0.0000 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 1513.2481 2114.5654 3415.3017 189.6462 -38.8408 145.9264 0.0000 8634.6705 0.0000 15974.5174 0.0000 15974.5174 15974.5174 0.0000 LINE MINIMIZER BRACKET: DX 0.000608197 0.000608197 DU -2.11374 209.304 DUDX -236436 198221 468647 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 1470.9887 2113.0186 3170.2475 171.3218 -38.7104 244.5603 0.0000 8601.9160 0.0000 15733.3425 0.0000 15733.3425 15733.3425 0.0000 LINE MINIMIZER BRACKET: DX 0.000309338 0.000298858 DU -33.9842 31.8705 DUDX -236436 8065.68 198221 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 1470.7262 2113.7315 3167.6482 171.1002 -38.7058 248.1305 0.0000 8600.8030 0.0000 15733.4339 0.0000 15733.4339 15733.4339 0.0000 LINE MINIMIZER BRACKET: DX 3.09338e-05 0.000298858 DU -0.0913534 31.8705 DUDX -14052.4 8065.68 198221 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 1470.8837 2113.2741 3169.2366 171.2370 -38.7087 245.8654 0.0000 8601.5086 0.0000 15733.2966 0.0000 15733.2966 15733.2966 0.0000 LINE MINIMIZER BRACKET: DX 1.96122e-05 1.13216e-05 DU -0.137216 0.0458622 DUDX -14052.4 26.6433 8065.68 LINE MINIMIZER REDUCING GRADIENT FROM 232205 TO 232.205 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 1479.9251 2099.0430 3268.2551 167.9830 -38.8777 155.4669 0.0000 8631.9762 0.0000 15763.7716 0.0000 15763.7716 15763.7716 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000836438 DU 0 30.4749 DUDX -232205 -232205 293673 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 1468.9213 2103.1635 3171.8063 166.8558 -38.7824 205.2191 0.0000 8614.6512 0.0000 15691.8348 0.0000 15691.8348 15691.8348 0.0000 LINE MINIMIZER BRACKET: DX 0.000361498 0.00047494 DU -41.4618 71.9367 DUDX -232205 2911.53 293673 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 1468.7146 2103.9046 3168.7133 167.0852 -38.7751 209.1745 0.0000 8613.3352 0.0000 15692.1525 0.0000 15692.1525 15692.1525 0.0000 LINE MINIMIZER BRACKET: DX 3.61498e-05 0.00047494 DU -0.317654 71.9367 DUDX -20503 2911.53 293673 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 1468.8907 2103.2525 3171.3873 166.8818 -38.7815 205.7100 0.0000 8614.4875 0.0000 15691.8283 0.0000 15691.8283 15691.8283 0.0000 LINE MINIMIZER BRACKET: DX 3.16514e-05 4.49843e-06 DU -0.324198 0.0065434 DUDX -20503 3.47747 2911.53 LINE MINIMIZER REDUCING GRADIENT FROM 216818 TO 216.818 PRESSURE: 310 0 0 0 0 0 0 0 0 0 GPRESSURE: 310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310 1469.8142 2083.8610 3237.9529 173.6131 -38.8873 130.9149 0.0000 8645.1707 0.0000 15702.4394 0.0000 15702.4394 15702.4394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000884892 DU 0 10.6112 DUDX -216818 -216818 236620 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 1462.6929 2089.6608 3168.1942 167.2865 -38.8323 168.6280 0.0000 8628.9992 0.0000 15646.6294 0.0000 15646.6294 15646.6294 0.0000 LINE MINIMIZER BRACKET: DX 0.000419258 0.000465634 DU -45.1989 55.81 DUDX -216818 1096.48 236620 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 1462.7763 2090.6632 3165.6593 167.0185 -38.8272 172.2022 0.0000 8627.5460 0.0000 15647.0381 0.0000 15647.0381 15647.0381 0.0000 LINE MINIMIZER BRACKET: DX 4.19258e-05 0.000465634 DU -0.408754 55.81 DUDX -20601.1 1096.48 236620 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 1462.6958 2089.7575 3167.9124 167.2574 -38.8318 168.9841 0.0000 8628.8539 0.0000 15646.6293 0.0000 15646.6293 15646.6293 0.0000 LINE MINIMIZER BRACKET: DX 3.77332e-05 4.19258e-06 DU -0.408799 4.48342e-05 DUDX -20601.1 -1070.94 1096.48 LINE MINIMIZER REDUCING GRADIENT FROM 202572 TO 202.572 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 1496.0173 2077.2589 3315.2085 187.2627 -38.9474 68.4149 0.0000 8664.4335 0.0000 15769.6483 0.0000 15769.6483 15769.6483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108479 DU 0 123.019 DUDX -202572 -202572 429181 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 1464.8388 2080.8365 3159.5154 169.8386 -38.8695 134.6567 0.0000 8640.2288 0.0000 15611.0451 0.0000 15611.0451 15611.0451 0.0000 LINE MINIMIZER BRACKET: DX 0.000347729 0.00073706 DU -35.5842 158.603 DUDX -202572 -1041.63 429181 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 1466.3150 2079.5440 3164.4569 170.8462 -38.8775 127.6363 0.0000 8642.6436 0.0000 15612.5646 0.0000 15612.5646 15612.5646 0.0000 LINE MINIMIZER BRACKET: DX 0.000347729 7.3706e-05 DU -35.5842 1.51945 DUDX -202572 -1041.63 42289 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 1464.9702 2080.6978 3159.9028 169.9321 -38.8703 133.9506 0.0000 8640.4702 0.0000 15611.0534 0.0000 15611.0534 15611.0534 0.0000 LINE MINIMIZER BRACKET: DX 0.000347729 7.3706e-06 DU -35.5842 0.008271 DUDX -202572 -1041.63 3286.13 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 1464.8701 2080.8029 3159.6064 169.8610 -38.8697 134.4866 0.0000 8640.2869 0.0000 15611.0442 0.0000 15611.0442 15611.0442 0.0000 LINE MINIMIZER BRACKET: DX 1.77407e-06 5.59653e-06 DU -0.000912756 0.00918376 DUDX -1041.63 -0.0842835 3286.13 LINE MINIMIZER REDUCING GRADIENT FROM 151546 TO 151.546 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 1481.9837 2057.7700 3272.9724 179.5316 -38.9294 56.1732 0.0000 8670.2269 0.0000 15679.7284 0.0000 15679.7284 15679.7284 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118769 DU 0 68.6842 DUDX -151546 -151546 259114 PRESSURE: 320 0 0 0 0 0 0 0 0 0 GPRESSURE: 320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320 1463.8867 2068.3786 3159.4554 170.1827 -38.8918 104.9090 0.0000 8651.0987 0.0000 15579.0194 0.0000 15579.0194 15579.0194 0.0000 LINE MINIMIZER BRACKET: DX 0.000429823 0.000757865 DU -32.0248 100.709 DUDX -151546 2218.87 259114 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 1463.6219 2069.4136 3157.2997 169.9865 -38.8896 107.8032 0.0000 8650.0163 0.0000 15579.2516 0.0000 15579.2516 15579.2516 0.0000 LINE MINIMIZER BRACKET: DX 4.29823e-05 0.000757865 DU -0.232251 100.709 DUDX -13033.6 2218.87 259114 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 1463.8432 2068.5264 3159.1119 170.1519 -38.8915 105.3293 0.0000 8650.9412 0.0000 15579.0124 0.0000 15579.0124 15579.0124 0.0000 LINE MINIMIZER BRACKET: DX 3.67262e-05 6.25614e-06 DU -0.239206 0.00695449 DUDX -13033.6 1.77497 2218.87 LINE MINIMIZER REDUCING GRADIENT FROM 171405 TO 171.405 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 1476.6463 2055.0852 3221.7505 169.7663 -38.9714 36.8965 0.0000 8675.5283 0.0000 15596.7017 0.0000 15596.7017 15596.7017 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000839055 DU 0 17.6893 DUDX -171405 -171405 197045 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 1464.6283 2059.2392 3159.4206 168.0840 -38.9275 73.9487 0.0000 8661.8714 0.0000 15548.2645 0.0000 15548.2645 15548.2645 0.0000 LINE MINIMIZER BRACKET: DX 0.000373578 0.000465476 DU -30.7479 48.4372 DUDX -171405 4826.17 197045 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 1464.1991 2059.9318 3157.2496 168.1460 -38.9239 77.0207 0.0000 8660.7771 0.0000 15548.4004 0.0000 15548.4004 15548.4004 0.0000 LINE MINIMIZER BRACKET: DX 3.73578e-05 0.000465476 DU -0.135943 48.4372 DUDX -12139.9 4826.17 197045 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 1464.4979 2059.4312 3158.7553 168.0985 -38.9265 74.8229 0.0000 8661.5594 0.0000 15548.2387 0.0000 15548.2387 15548.2387 0.0000 LINE MINIMIZER BRACKET: DX 2.67085e-05 1.06493e-05 DU -0.161733 0.0257909 DUDX -12139.9 10.1303 4826.17 LINE MINIMIZER REDUCING GRADIENT FROM 173865 TO 173.865 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 1478.6924 2045.6147 3201.6201 171.6925 -38.9620 18.1528 0.0000 8681.5992 0.0000 15558.4097 0.0000 15558.4097 15558.4097 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000654596 DU 0 10.1709 DUDX -173865 -173865 182256 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 1468.0604 2050.7913 3156.8173 168.4065 -38.9430 48.1004 0.0000 8670.7463 0.0000 15523.9791 0.0000 15523.9791 15523.9791 0.0000 LINE MINIMIZER BRACKET: DX 0.000300448 0.000354148 DU -24.2596 34.4305 DUDX -173865 6645.79 182256 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 1467.4823 2051.4832 3155.1924 168.2656 -38.9414 50.7183 0.0000 8669.8267 0.0000 15524.0273 0.0000 15524.0273 15524.0273 0.0000 LINE MINIMIZER BRACKET: DX 3.00448e-05 0.000354148 DU -0.0481179 34.4305 DUDX -9896.75 6645.79 182256 PRESSURE: 330 0 0 0 0 0 0 0 0 0 GPRESSURE: 330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330 1467.8215 2051.0654 3156.1178 168.3470 -38.9423 49.1537 0.0000 8670.3758 0.0000 15523.9388 0.0000 15523.9388 15523.9388 0.0000 LINE MINIMIZER BRACKET: DX 1.79396e-05 1.21052e-05 DU -0.0884726 0.0403548 DUDX -9896.75 16.2902 6645.79 LINE MINIMIZER REDUCING GRADIENT FROM 137703 TO 137.703 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 1477.5655 2043.9306 3255.8661 170.0903 -39.0185 -15.9569 0.0000 8697.5533 0.0000 15590.0304 0.0000 15590.0304 15590.0304 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108447 DU 0 66.0916 DUDX -137703 -137703 257197 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 1465.3620 2044.9637 3154.9636 166.2158 -38.9692 25.7198 0.0000 8679.7769 0.0000 15498.0325 0.0000 15498.0325 15498.0325 0.0000 LINE MINIMIZER BRACKET: DX 0.000375882 0.000708591 DU -25.9062 91.9978 DUDX -137703 197.292 257197 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 1465.3312 2045.4004 3153.3673 166.2963 -38.9665 28.0213 0.0000 8678.8359 0.0000 15498.2859 0.0000 15498.2859 15498.2859 0.0000 LINE MINIMIZER BRACKET: DX 3.75882e-05 0.000708591 DU -0.25332 91.9978 DUDX -13674.4 197.292 257197 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 1465.3562 2045.0056 3154.7867 166.2225 -38.9689 25.9495 0.0000 8679.6828 0.0000 15498.0344 0.0000 15498.0344 15498.0344 0.0000 LINE MINIMIZER BRACKET: DX 3.75882e-06 0.000708591 DU -0.00184754 91.9978 DUDX -1190.36 197.292 257197 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 1465.3611 2044.9697 3154.9380 166.2167 -38.9692 25.7527 0.0000 8679.7634 0.0000 15498.0325 0.0000 15498.0325 15498.0325 0.0000 LINE MINIMIZER BRACKET: DX 3.22051e-06 5.38307e-07 DU -0.0019426 9.50619e-05 DUDX -1190.36 -1.44205 197.292 LINE MINIMIZER REDUCING GRADIENT FROM 139101 TO 139.101 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 1481.9426 2037.1832 3210.9942 173.7657 -39.1020 -38.1695 0.0000 8705.4725 0.0000 15532.0867 0.0000 15532.0867 15532.0867 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000998571 DU 0 34.0543 DUDX -139101 -139101 201299 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 1464.9990 2038.2499 3150.0151 167.1721 -39.0230 -0.8147 0.0000 8690.0686 0.0000 15470.6670 0.0000 15470.6670 15470.6670 0.0000 LINE MINIMIZER BRACKET: DX 0.000400979 0.000597592 DU -27.3655 61.4197 DUDX -139101 1894.5 201299 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 1464.6130 2038.7073 3148.7937 166.9486 -39.0177 1.7872 0.0000 8689.0370 0.0000 15470.8691 0.0000 15470.8691 15470.8691 0.0000 LINE MINIMIZER BRACKET: DX 4.00979e-05 0.000597592 DU -0.202094 61.4197 DUDX -11987.3 1894.5 201299 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 1464.9408 2038.3095 3149.8262 167.1399 -39.0223 -0.4600 0.0000 8689.9277 0.0000 15470.6618 0.0000 15470.6618 15470.6618 0.0000 LINE MINIMIZER BRACKET: DX 3.46206e-05 5.47734e-06 DU -0.20731 0.00521646 DUDX -11987.3 1.73233 1894.5 LINE MINIMIZER REDUCING GRADIENT FROM 120175 TO 120.175 PRESSURE: 340 0 0 0 0 0 0 0 0 0 GPRESSURE: 340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340 1491.2736 2029.3274 3273.0315 175.4197 -39.1166 -83.4524 0.0000 8719.6188 0.0000 15566.1020 0.0000 15566.1020 15566.1020 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001335 DU 0 95.4402 DUDX -120175 -120175 266544 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 1467.1179 2031.6069 3147.5045 166.5692 -39.0520 -27.9633 0.0000 8699.2132 0.0000 15444.9965 0.0000 15444.9965 15444.9965 0.0000 LINE MINIMIZER BRACKET: DX 0.000418524 0.000916475 DU -25.6653 121.106 DUDX -120175 -1634.05 266544 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 1468.3334 2030.6137 3151.9016 166.8260 -39.0585 -33.8029 0.0000 8701.2493 0.0000 15446.0626 0.0000 15446.0626 15446.0626 0.0000 LINE MINIMIZER BRACKET: DX 0.000418524 9.16475e-05 DU -25.6653 1.06614 DUDX -120175 -1634.05 24926.4 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 1467.2275 2031.5000 3147.8636 166.5886 -39.0526 -28.5502 0.0000 8699.4167 0.0000 15444.9936 0.0000 15444.9936 15444.9936 0.0000 LINE MINIMIZER BRACKET: DX 9.16475e-06 8.24827e-05 DU -0.00284673 1.06899 DUDX -1634.05 1014.52 24926.4 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 1467.1853 2031.5407 3147.7240 166.5810 -39.0524 -28.3256 0.0000 8699.3388 0.0000 15444.9918 0.0000 15444.9918 15444.9918 0.0000 LINE MINIMIZER BRACKET: DX 5.65651e-06 3.50824e-06 DU -0.00463083 0.0017841 DUDX -1634.05 0.439367 1014.52 LINE MINIMIZER REDUCING GRADIENT FROM 138622 TO 138.622 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 1480.3018 2033.1236 3277.3399 166.7457 -39.1262 -112.8643 0.0000 8734.5156 0.0000 15540.0362 0.0000 15540.0362 15540.0362 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138468 DU 0 95.0444 DUDX -138622 -138622 272100 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 1462.3787 2026.3390 3147.4246 163.4281 -39.0782 -58.5906 0.0000 8711.0685 0.0000 15412.9701 0.0000 15412.9701 15412.9701 0.0000 LINE MINIMIZER BRACKET: DX 0.000463054 0.000921625 DU -32.0218 127.066 DUDX -138622 621.541 272100 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 1462.4436 2026.6014 3145.4562 163.6003 -39.0756 -55.6551 0.0000 8709.8940 0.0000 15413.2648 0.0000 15413.2648 15413.2648 0.0000 LINE MINIMIZER BRACKET: DX 4.63054e-05 0.000921625 DU -0.294711 127.066 DUDX -13351.7 621.541 272100 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 1462.3810 2026.3626 3147.2077 163.4439 -39.0779 -58.2980 0.0000 8710.9511 0.0000 15412.9704 0.0000 15412.9704 15412.9704 0.0000 LINE MINIMIZER BRACKET: DX 4.63054e-06 0.000921625 DU -0.000363291 127.066 DUDX -775.543 621.541 272100 LINE MINIMIZER REDUCING GRADIENT FROM 170945 TO 170.945 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 1478.1320 2030.1131 3238.6428 173.0365 -39.0931 -135.0253 0.0000 8740.6725 0.0000 15486.4785 0.0000 15486.4785 15486.4785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000954881 DU 0 73.508 DUDX -170945 -170945 306243 PRESSURE: 350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350 1461.6511 2023.3981 3140.7929 164.1868 -39.0838 -85.9735 0.0000 8721.1721 0.0000 15386.1436 0.0000 15386.1436 15386.1436 0.0000 LINE MINIMIZER BRACKET: DX 0.000329195 0.000625686 DU -26.8268 100.335 DUDX -170945 5884.78 306243 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 1461.4324 2023.4973 3139.5145 163.9856 -39.0833 -83.2642 0.0000 8720.1489 0.0000 15386.2312 0.0000 15386.2312 15386.2312 0.0000 LINE MINIMIZER BRACKET: DX 3.29195e-05 0.000625686 DU -0.0876182 100.335 DUDX -11225.8 5884.78 306243 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 1461.5685 2023.4272 3140.3061 164.1144 -39.0836 -85.0422 0.0000 8720.8198 0.0000 15386.1102 0.0000 15386.1102 15386.1102 0.0000 LINE MINIMIZER BRACKET: DX 2.15858e-05 1.13337e-05 DU -0.121047 0.0334293 DUDX -11225.8 7.59733 5884.78 LINE MINIMIZER REDUCING GRADIENT FROM 156365 TO 156.365 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 1490.4266 2032.3156 3302.4654 174.8074 -39.1141 -176.4443 0.0000 8754.3351 0.0000 15538.7915 0.0000 15538.7915 15538.7915 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115477 DU 0 152.681 DUDX -156365 -156365 420749 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 1461.8575 2021.7410 3134.1019 163.6368 -39.0928 -111.0665 0.0000 8729.8719 0.0000 15361.0497 0.0000 15361.0497 15361.0497 0.0000 LINE MINIMIZER BRACKET: DX 0.000312848 0.000841921 DU -25.0604 177.742 DUDX -156365 -2449.37 420749 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 1462.9065 2021.8087 3138.6815 163.9341 -39.0952 -117.9075 0.0000 8732.3115 0.0000 15362.6396 0.0000 15362.6396 15362.6396 0.0000 LINE MINIMIZER BRACKET: DX 0.000312848 8.41921e-05 DU -25.0604 1.5899 DUDX -156365 -2449.37 40279.6 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 1461.9440 2021.7378 3134.4378 163.6583 -39.0931 -111.7537 0.0000 8730.1158 0.0000 15361.0470 0.0000 15361.0470 15361.0470 0.0000 LINE MINIMIZER BRACKET: DX 8.41921e-06 7.57729e-05 DU -0.00269768 1.5926 DUDX -2449.37 1806.16 40279.6 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 1461.9068 2021.7389 3134.2919 163.6490 -39.0930 -111.4620 0.0000 8730.0122 0.0000 15361.0438 0.0000 15361.0438 15361.0438 0.0000 LINE MINIMIZER BRACKET: DX 4.84388e-06 3.57533e-06 DU -0.00595535 0.00325767 DUDX -2449.37 -1.53396 1806.16 LINE MINIMIZER REDUCING GRADIENT FROM 141447 TO 141.447 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 1476.2184 2009.1404 3204.4671 172.6547 -39.1642 -173.9521 0.0000 8756.0803 0.0000 15405.4447 0.0000 15405.4447 15405.4447 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000967912 DU 0 44.4009 DUDX -141447 -141447 228718 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 1461.5741 2013.7695 3131.2212 164.5655 -39.1205 -136.2853 0.0000 8739.8344 0.0000 15335.5589 0.0000 15335.5589 15335.5589 0.0000 LINE MINIMIZER BRACKET: DX 0.00036544 0.000602472 DU -25.4849 69.8858 DUDX -141447 1472.89 228718 PRESSURE: 360 0 0 0 0 0 0 0 0 0 GPRESSURE: 360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360 1461.2945 2014.3928 3129.8745 164.3385 -39.1177 -133.8704 0.0000 8738.8511 0.0000 15335.7634 0.0000 15335.7634 15335.7634 0.0000 LINE MINIMIZER BRACKET: DX 3.6544e-05 0.000602472 DU -0.204444 69.8858 DUDX -12667.7 1472.89 228718 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 1461.5417 2013.8326 3131.0639 164.5405 -39.1202 -136.0343 0.0000 8739.7319 0.0000 15335.5561 0.0000 15335.5561 15335.5561 0.0000 LINE MINIMIZER BRACKET: DX 3.27359e-05 3.80802e-06 DU -0.207234 0.00279058 DUDX -12667.7 1.25817 1472.89 LINE MINIMIZER REDUCING GRADIENT FROM 136988 TO 136.988 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 1481.9752 2004.0429 3245.6239 168.9246 -39.2015 -212.2666 0.0000 8774.6004 0.0000 15423.6990 0.0000 15423.6990 15423.6990 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128658 DU 0 88.1428 DUDX -136988 -136988 275916 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 1460.7896 2005.0429 3128.1338 162.6395 -39.1485 -162.8933 0.0000 8751.3211 0.0000 15305.8851 0.0000 15305.8851 15305.8851 0.0000 LINE MINIMIZER BRACKET: DX 0.000428827 0.000857752 DU -29.671 117.814 DUDX -136988 -866.147 275916 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 1461.5460 2003.9471 3132.4388 162.6610 -39.1540 -168.0903 0.0000 8753.6431 0.0000 15306.9917 0.0000 15306.9917 15306.9917 0.0000 LINE MINIMIZER BRACKET: DX 0.000428827 8.57752e-05 DU -29.671 1.10658 DUDX -136988 -866.147 26679.9 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 1460.8516 2004.9234 3128.4903 162.6356 -39.1491 -163.4156 0.0000 8751.5532 0.0000 15305.8894 0.0000 15305.8894 15305.8894 0.0000 LINE MINIMIZER BRACKET: DX 0.000428827 8.57752e-06 DU -29.671 0.00435114 DUDX -136988 -866.147 1885.28 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 1460.8088 2005.0050 3128.2444 162.6381 -39.1487 -163.0581 0.0000 8751.3943 0.0000 15305.8839 0.0000 15305.8839 15305.8839 0.0000 LINE MINIMIZER BRACKET: DX 2.70471e-06 5.87281e-06 DU -0.00115775 0.00550889 DUDX -866.147 1.36532 1885.28 LINE MINIMIZER REDUCING GRADIENT FROM 154577 TO 154.577 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 1487.3670 1997.9239 3246.9097 166.2581 -39.1897 -241.7566 0.0000 8786.8622 0.0000 15404.3746 0.0000 15404.3746 15404.3746 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112448 DU 0 98.4907 DUDX -154577 -154577 325653 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 1461.4602 1998.1199 3123.8312 160.6569 -39.1629 -189.3462 0.0000 8762.6813 0.0000 15278.2403 0.0000 15278.2403 15278.2403 0.0000 LINE MINIMIZER BRACKET: DX 0.000358886 0.000765596 DU -27.6436 126.134 DUDX -154577 749.3 325653 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 1461.0651 1998.6131 3122.4687 160.7237 -39.1615 -186.7676 0.0000 8761.5512 0.0000 15278.4927 0.0000 15278.4927 15278.4927 0.0000 LINE MINIMIZER BRACKET: DX 3.58886e-05 0.000765596 DU -0.252378 126.134 DUDX -14815.3 749.3 325653 PRESSURE: 370 0 0 0 0 0 0 0 0 0 GPRESSURE: 370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370 1461.4174 1998.1673 3123.6769 160.6622 -39.1628 -189.0888 0.0000 8762.5683 0.0000 15278.2404 0.0000 15278.2404 15278.2404 0.0000 LINE MINIMIZER BRACKET: DX 3.58886e-06 0.000765596 DU -9.72919e-05 126.134 DUDX -806.836 749.3 325653 LINE MINIMIZER REDUCING GRADIENT FROM 158427 TO 158.427 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 1478.2962 1982.5948 3205.1278 170.5101 -39.2019 -246.2479 0.0000 8789.7526 0.0000 15340.8317 0.0000 15340.8317 15340.8317 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00082786 DU 0 62.5913 DUDX -158427 -158427 287920 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 1462.5749 1990.2751 3119.3009 162.0156 -39.1765 -209.2546 0.0000 8771.7497 0.0000 15257.4851 0.0000 15257.4851 15257.4851 0.0000 LINE MINIMIZER BRACKET: DX 0.000280207 0.000547653 DU -20.7553 83.3466 DUDX -158427 7382.67 287920 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 1462.2502 1990.9468 3118.1391 161.7838 -39.1751 -207.2760 0.0000 8770.8307 0.0000 15257.4993 0.0000 15257.4993 15257.4993 0.0000 LINE MINIMIZER BRACKET: DX 2.80207e-05 0.000547653 DU -0.014227 83.3466 DUDX -8422.64 7382.67 287920 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 1462.4172 1990.5860 3118.7150 161.9045 -39.1758 -208.3300 0.0000 8771.3197 0.0000 15257.4366 0.0000 15257.4366 15257.4366 0.0000 LINE MINIMIZER BRACKET: DX 1.49119e-05 1.31088e-05 DU -0.0627213 0.0484943 DUDX -8422.64 7.84894 7382.67 LINE MINIMIZER REDUCING GRADIENT FROM 151106 TO 151.106 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 1481.2260 1980.3588 3223.6136 166.6157 -39.2102 -271.2128 0.0000 8801.3483 0.0000 15342.7394 0.0000 15342.7394 15342.7394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000938109 DU 0 85.3029 DUDX -151106 -151106 328436 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 1462.8323 1984.3055 3114.9446 160.5975 -39.1875 -228.7831 0.0000 8780.6700 0.0000 15235.3793 0.0000 15235.3793 15235.3793 0.0000 LINE MINIMIZER BRACKET: DX 0.000292836 0.000645273 DU -22.0572 107.36 DUDX -151106 651.284 328436 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 1462.5682 1984.8077 3113.8193 160.6121 -39.1863 -226.7718 0.0000 8779.7340 0.0000 15235.5832 0.0000 15235.5832 15235.5832 0.0000 LINE MINIMIZER BRACKET: DX 2.92836e-05 0.000645273 DU -0.203853 107.36 DUDX -14573 651.284 328436 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 1462.8037 1984.3544 3114.8170 160.5978 -39.1873 -228.5823 0.0000 8780.5764 0.0000 15235.3796 0.0000 15235.3796 15235.3796 0.0000 LINE MINIMIZER BRACKET: DX 2.92836e-06 0.000645273 DU -0.000307811 107.36 DUDX -871.399 651.284 328436 LINE MINIMIZER REDUCING GRADIENT FROM 138125 TO 138.125 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 1482.5189 1971.7905 3215.3694 162.6903 -39.1567 -297.2101 0.0000 8814.3180 0.0000 15310.3203 0.0000 15310.3203 15310.3203 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114643 DU 0 74.9407 DUDX -138125 -138125 259379 PRESSURE: 380 0 0 0 0 0 0 0 0 0 GPRESSURE: 380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380 1461.9291 1975.9908 3113.0116 158.5692 -39.1778 -253.0559 0.0000 8791.9968 0.0000 15209.2636 0.0000 15209.2636 15209.2636 0.0000 LINE MINIMIZER BRACKET: DX 0.000389079 0.000757349 DU -26.1161 101.057 DUDX -138125 3077.39 259379 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 1461.6690 1976.6387 3111.4509 158.6444 -39.1788 -250.6638 0.0000 8790.8533 0.0000 15209.4137 0.0000 15209.4137 15209.4137 0.0000 LINE MINIMIZER BRACKET: DX 3.89079e-05 0.000757349 DU -0.150141 101.057 DUDX -10805.5 3077.39 259379 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 1461.8647 1976.1309 3112.6326 158.5834 -39.1781 -252.5263 0.0000 8791.7431 0.0000 15209.2503 0.0000 15209.2503 15209.2503 0.0000 LINE MINIMIZER BRACKET: DX 3.02769e-05 8.63106e-06 DU -0.163434 0.013293 DUDX -10805.5 3.14802 3077.39 LINE MINIMIZER REDUCING GRADIENT FROM 142137 TO 142.137 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 1475.8547 1964.1835 3199.7615 161.9100 -39.2177 -316.5734 0.0000 8824.1925 0.0000 15270.1111 0.0000 15270.1111 15270.1111 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105396 DU 0 60.8608 DUDX -142137 -142137 255137 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 1460.6088 1968.6196 3108.7386 157.1833 -39.1930 -276.5276 0.0000 8803.2510 0.0000 15182.6808 0.0000 15182.6808 15182.6808 0.0000 LINE MINIMIZER BRACKET: DX 0.00037474 0.000679224 DU -26.5695 87.4303 DUDX -142137 442.991 255137 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 1460.4269 1969.2086 3107.3833 157.1944 -39.1916 -274.1888 0.0000 8802.0987 0.0000 15182.9316 0.0000 15182.9316 15182.9316 0.0000 LINE MINIMIZER BRACKET: DX 3.7474e-05 0.000679224 DU -0.250818 87.4303 DUDX -13830.5 442.991 255137 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 1460.5876 1968.6769 3108.5857 157.1831 -39.1929 -276.2943 0.0000 8803.1357 0.0000 15182.6817 0.0000 15182.6817 15182.6817 0.0000 LINE MINIMIZER BRACKET: DX 3.7474e-06 0.000679224 DU -0.000978807 87.4303 DUDX -984.156 442.991 255137 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 1460.6021 1968.6376 3108.6901 157.1832 -39.1930 -276.4543 0.0000 8803.2148 0.0000 15182.6805 0.0000 15182.6805 15182.6805 0.0000 LINE MINIMIZER BRACKET: DX 2.56869e-06 1.17871e-06 DU -0.00123507 0.00025626 DUDX -984.156 -5.899 442.991 LINE MINIMIZER REDUCING GRADIENT FROM 171371 TO 171.371 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 1475.2643 1962.2697 3186.1927 156.9656 -39.2477 -342.4330 0.0000 8832.6701 0.0000 15231.6816 0.0000 15231.6816 15231.6816 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000782359 DU 0 49.0011 DUDX -171371 -171371 290950 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 1460.8966 1963.6502 3105.1716 154.9742 -39.2140 -301.4410 0.0000 8813.9760 0.0000 15158.0136 0.0000 15158.0136 15158.0136 0.0000 LINE MINIMIZER BRACKET: DX 0.000286478 0.000495881 DU -24.6669 73.668 DUDX -171371 506.386 290950 PRESSURE: 390 0 0 0 0 0 0 0 0 0 GPRESSURE: 390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390 1460.6074 1964.0103 3103.8460 155.0849 -39.2119 -298.9860 0.0000 8812.8986 0.0000 15158.2493 0.0000 15158.2493 15158.2493 0.0000 LINE MINIMIZER BRACKET: DX 2.86478e-05 0.000495881 DU -0.235668 73.668 DUDX -16958.1 506.386 290950 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 1460.8651 1963.6848 3105.0221 154.9842 -39.2138 -301.1959 0.0000 8813.8682 0.0000 15158.0146 0.0000 15158.0146 15158.0146 0.0000 LINE MINIMIZER BRACKET: DX 2.86478e-06 0.000495881 DU -0.00101055 73.668 DUDX -1240.35 506.386 290950 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 1460.8872 1963.6604 3105.1271 154.9771 -39.2139 -301.3688 0.0000 8813.9442 0.0000 15158.0134 0.0000 15158.0134 15158.0134 0.0000 LINE MINIMIZER BRACKET: DX 2.02051e-06 8.44267e-07 DU -0.00124155 0.000231 DUDX -1240.35 -8.39063 506.386 LINE MINIMIZER REDUCING GRADIENT FROM 174854 TO 174.854 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 1473.1957 1952.5444 3159.0514 160.5561 -39.2596 -362.1885 0.0000 8842.7247 0.0000 15186.6241 0.0000 15186.6241 15186.6241 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000734389 DU 0 28.6108 DUDX -174854 -174854 240332 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 1461.0195 1956.3234 3100.6738 155.4263 -39.2333 -327.1574 0.0000 8825.6883 0.0000 15132.7406 0.0000 15132.7406 15132.7406 0.0000 LINE MINIMIZER BRACKET: DX 0.000300288 0.000434101 DU -25.2727 53.8835 DUDX -174854 4122.72 240332 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 1460.7031 1956.8843 3099.3786 155.2645 -39.2314 -324.6362 0.0000 8824.5124 0.0000 15132.8755 0.0000 15132.8755 15132.8755 0.0000 LINE MINIMIZER BRACKET: DX 3.00288e-05 0.000434101 DU -0.134822 53.8835 DUDX -13124.7 4122.72 240332 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 1460.9376 1956.4542 3100.3299 155.3852 -39.2328 -326.5551 0.0000 8825.4068 0.0000 15132.7258 0.0000 15132.7258 15132.7258 0.0000 LINE MINIMIZER BRACKET: DX 2.28416e-05 7.18729e-06 DU -0.149691 0.0148695 DUDX -13124.7 7.00006 4122.72 LINE MINIMIZER REDUCING GRADIENT FROM 139910 TO 139.91 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 1465.9267 1948.5685 3167.4217 162.5898 -39.3365 -385.5182 0.0000 8858.9880 0.0000 15178.6400 0.0000 15178.6400 15178.6400 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103555 DU 0 45.9142 DUDX -139910 -139910 226927 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 1456.8461 1949.9347 3094.3376 155.6942 -39.2734 -350.4576 0.0000 8838.1254 0.0000 15105.2068 0.0000 15105.2068 15105.2068 0.0000 LINE MINIMIZER BRACKET: DX 0.000393178 0.000642376 DU -27.5189 73.4332 DUDX -139910 235.672 226927 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 1456.9264 1950.3921 3093.1962 155.5281 -39.2694 -348.1510 0.0000 8836.8518 0.0000 15105.4743 0.0000 15105.4743 15105.4743 0.0000 LDB: ============= START OF LOAD BALANCING ============== 10.5288 LDB: ============== END OF LOAD BALANCING =============== 10.5289 LDB: =============== DONE WITH MIGRATION ================ 10.529 LINE MINIMIZER BRACKET: DX 3.93178e-05 0.000642376 DU -0.267428 73.4332 DUDX -13838.7 235.672 226927 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0255565 s/step 0.295793 days/ns 81.9492 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 1456.8508 1949.9785 3094.2060 155.6762 -39.2730 -350.2278 0.0000 8837.9980 0.0000 15105.2087 0.0000 15105.2087 15105.2087 0.0000 LINE MINIMIZER BRACKET: DX 3.93178e-06 0.000642376 DU -0.00188531 73.4332 DUDX -1171.78 235.672 226927 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 1456.8468 1949.9419 3094.3156 155.6912 -39.2734 -350.4198 0.0000 8838.1044 0.0000 15105.2068 0.0000 15105.2068 15105.2068 0.0000 LINE MINIMIZER BRACKET: DX 3.28396e-06 6.47817e-07 DU -0.00193348 4.81621e-05 DUDX -1171.78 3.77535 235.672 LINE MINIMIZER REDUCING GRADIENT FROM 150666 TO 150.666 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 1474.3677 1940.4948 3163.2593 157.7880 -39.3047 -422.9134 0.0000 8870.8913 0.0000 15144.5830 0.0000 15144.5830 15144.5830 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000907059 DU 0 39.3762 DUDX -150666 -150666 233768 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 1458.2902 1942.8247 3091.5347 154.2928 -39.2866 -379.5727 0.0000 8850.8012 0.0000 15078.8843 0.0000 15078.8843 15078.8843 0.0000 LINE MINIMIZER BRACKET: DX 0.000352085 0.000554975 DU -26.3225 65.6987 DUDX -150666 979.311 233768 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 1457.8403 1943.3386 3090.1038 154.3042 -39.2853 -376.7158 0.0000 8849.5298 0.0000 15079.1156 0.0000 15079.1156 15079.1156 0.0000 LINE MINIMIZER BRACKET: DX 3.52085e-05 0.000554975 DU -0.231299 65.6987 DUDX -14123.5 979.311 233768 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 1458.2422 1942.8741 3091.3745 154.2927 -39.2865 -379.2876 0.0000 8850.6741 0.0000 15078.8836 0.0000 15078.8836 15078.8836 0.0000 LINE MINIMIZER BRACKET: DX 3.16876e-05 3.52085e-06 DU -0.232068 0.000769878 DUDX -14123.5 -529.903 979.311 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 1458.2591 1942.8565 3091.4308 154.2927 -39.2865 -379.3885 0.0000 8850.7191 0.0000 15078.8832 0.0000 15078.8832 15078.8832 0.0000 LINE MINIMIZER BRACKET: DX 1.24619e-06 2.27466e-06 DU -0.000336571 0.00110645 DUDX -529.903 4.30476 979.311 LINE MINIMIZER REDUCING GRADIENT FROM 150333 TO 150.333 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 1470.8129 1927.7373 3173.4522 159.8527 -39.3177 -444.6575 0.0000 8882.7123 0.0000 15130.5921 0.0000 15130.5921 15130.5921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000857131 DU 0 51.7089 DUDX -150333 -150333 258187 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 1458.2944 1934.7090 3090.1442 154.3030 -39.2987 -403.5248 0.0000 8862.1076 0.0000 15056.7347 0.0000 15056.7347 15056.7347 0.0000 LINE MINIMIZER BRACKET: DX 0.000305835 0.000551295 DU -22.1485 73.8574 DUDX -150333 4034.46 258187 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 1458.0707 1935.3890 3088.6635 154.2011 -39.2975 -401.1534 0.0000 8860.9674 0.0000 15056.8408 0.0000 15056.8408 15056.8408 0.0000 LINE MINIMIZER BRACKET: DX 3.05835e-05 0.000551295 DU -0.106101 73.8574 DUDX -10989 4034.46 258187 PRESSURE: 410 0 0 0 0 0 0 0 0 0 GPRESSURE: 410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410 1458.2294 1934.8888 3089.7119 154.2734 -39.2984 -402.8882 0.0000 8861.8010 0.0000 15056.7181 0.0000 15056.7181 15056.7181 0.0000 LINE MINIMIZER BRACKET: DX 2.23617e-05 8.22182e-06 DU -0.122727 0.016626 DUDX -10989 4.59357 4034.46 LINE MINIMIZER REDUCING GRADIENT FROM 141276 TO 141.276 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 1468.9432 1929.4567 3179.1036 157.7927 -39.3671 -463.9705 0.0000 8896.0863 0.0000 15128.0450 0.0000 15128.0450 15128.0450 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000945953 DU 0 71.327 DUDX -141276 -141276 294789 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 1456.2222 1930.1521 3085.3928 153.1126 -39.3219 -424.0347 0.0000 8872.9493 0.0000 15034.4723 0.0000 15034.4723 15034.4723 0.0000 LINE MINIMIZER BRACKET: DX 0.000308385 0.000637569 DU -22.2457 93.5727 DUDX -141276 -1873.63 294789 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 1456.4720 1929.5307 3088.4726 153.1450 -39.3266 -428.2575 0.0000 8875.2576 0.0000 15035.2938 0.0000 15035.2938 15035.2938 0.0000 LINE MINIMIZER BRACKET: DX 0.000308385 6.37569e-05 DU -22.2457 0.821462 DUDX -141276 -1873.63 27671.2 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 1456.2369 1930.0844 3085.6385 153.1116 -39.3224 -424.4593 0.0000 8873.1801 0.0000 15034.4698 0.0000 15034.4698 15034.4698 0.0000 LINE MINIMIZER BRACKET: DX 6.37569e-06 5.73812e-05 DU -0.00256525 0.824027 DUDX -1873.63 1072.96 27671.2 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 1456.2313 1930.1089 3085.5475 153.1118 -39.3222 -424.3050 0.0000 8873.0962 0.0000 15034.4686 0.0000 15034.4686 15034.4686 0.0000 LINE MINIMIZER BRACKET: DX 4.05724e-06 2.31845e-06 DU -0.00378395 0.0012187 DUDX -1873.63 1.24553 1072.96 LINE MINIMIZER REDUCING GRADIENT FROM 119508 TO 119.508 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 1479.5876 1919.5268 3170.6267 157.7286 -39.3638 -496.5254 0.0000 8907.2161 0.0000 15098.7965 0.0000 15098.7965 15098.7965 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108148 DU 0 64.328 DUDX -119508 -119508 234166 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 1458.4947 1923.1033 3083.5007 152.3063 -39.3371 -449.3652 0.0000 8884.4581 0.0000 15013.1609 0.0000 15013.1609 15013.1609 0.0000 LINE MINIMIZER BRACKET: DX 0.000361042 0.000720437 DU -21.3077 85.6356 DUDX -119508 1248.86 234166 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 1458.0185 1923.6484 3082.3017 152.2814 -39.3357 -446.9026 0.0000 8883.3206 0.0000 15013.3324 0.0000 15013.3324 15013.3324 0.0000 LINE MINIMIZER BRACKET: DX 3.61042e-05 0.000720437 DU -0.171517 85.6356 DUDX -10754.2 1248.86 234166 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 1458.4426 1923.1584 3083.3615 152.3026 -39.3369 -449.1093 0.0000 8884.3397 0.0000 15013.1586 0.0000 15013.1586 15013.1586 0.0000 LINE MINIMIZER BRACKET: DX 3.23465e-05 3.75778e-06 DU -0.173877 0.00236048 DUDX -10754.2 0.60244 1248.86 LINE MINIMIZER REDUCING GRADIENT FROM 106624 TO 106.624 PRESSURE: 420 0 0 0 0 0 0 0 0 0 GPRESSURE: 420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420 1475.5108 1911.1357 3164.1450 161.5511 -39.4627 -510.5765 0.0000 8916.4930 0.0000 15078.7964 0.0000 15078.7964 15078.7964 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111828 DU 0 65.6379 DUDX -106624 -106624 222013 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 1459.0224 1916.2349 3080.1341 153.0773 -39.3785 -469.7043 0.0000 8894.6838 0.0000 14994.0695 0.0000 14994.0695 14994.0695 0.0000 LINE MINIMIZER BRACKET: DX 0.000360619 0.000757656 DU -19.089 84.7269 DUDX -106624 582.836 222013 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 1458.7530 1916.7973 3079.1894 152.9056 -39.3744 -467.6782 0.0000 8893.6483 0.0000 14994.2410 0.0000 14994.2410 14994.2410 0.0000 LINE MINIMIZER BRACKET: DX 3.60619e-05 0.000757656 DU -0.171442 84.7269 DUDX -10092.6 582.836 222013 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 1458.9933 1916.2898 3080.0270 153.0592 -39.3781 -469.5020 0.0000 8894.5802 0.0000 14994.0694 0.0000 14994.0694 14994.0694 0.0000 LINE MINIMIZER BRACKET: DX 3.24557e-05 3.60619e-06 DU -0.171606 0.000164754 DUDX -10092.6 -484.275 582.836 LINE MINIMIZER REDUCING GRADIENT FROM 113536 TO 113.536 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 1473.9113 1914.1230 3178.4857 156.8111 -39.4872 -524.1982 0.0000 8925.4881 0.0000 15085.1338 0.0000 15085.1338 15085.1338 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100117 DU 0 91.0644 DUDX -113536 -113536 298569 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 1457.8335 1913.0023 3076.3767 152.1728 -39.4091 -485.4624 0.0000 8903.1393 0.0000 14977.6530 0.0000 14977.6530 14977.6530 0.0000 LINE MINIMIZER BRACKET: DX 0.000277927 0.000723242 DU -16.4163 107.481 DUDX -113536 -3072.23 298569 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 1458.2025 1912.4892 3079.2073 152.1810 -39.4171 -489.5167 0.0000 8905.3692 0.0000 14978.5155 0.0000 14978.5155 14978.5155 0.0000 LINE MINIMIZER BRACKET: DX 0.000277927 7.23242e-05 DU -16.4163 0.862445 DUDX -113536 -3072.23 26988.6 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 1457.8586 1912.9433 3076.5925 152.1690 -39.4100 -485.8795 0.0000 8903.3676 0.0000 14977.6416 0.0000 14977.6416 14977.6416 0.0000 LINE MINIMIZER BRACKET: DX 7.40806e-06 6.49161e-05 DU -0.01142 0.873865 DUDX -3072.23 -12.233 26988.6 LINE MINIMIZER REDUCING GRADIENT FROM 96425.3 TO 96.4253 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 1477.2926 1902.3750 3194.0093 160.5574 -39.4376 -546.1482 0.0000 8933.8307 0.0000 15082.4792 0.0000 15082.4792 15082.4792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114661 DU 0 104.838 DUDX -96425.3 -96425.3 273924 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 1458.8833 1907.9165 3075.0907 151.9871 -39.4178 -502.0511 0.0000 8911.1660 0.0000 14963.5748 0.0000 14963.5748 14963.5748 0.0000 LINE MINIMIZER BRACKET: DX 0.00029427 0.000852338 DU -14.0668 118.904 DUDX -96425.3 931.529 273924 PRESSURE: 430 0 0 0 0 0 0 0 0 0 GPRESSURE: 430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430 1458.6573 1908.3480 3074.2400 151.9329 -39.4170 -500.4560 0.0000 8910.3855 0.0000 14963.6908 0.0000 14963.6908 14963.6908 0.0000 LINE MINIMIZER BRACKET: DX 2.9427e-05 0.000852338 DU -0.115968 118.904 DUDX -8816.23 931.529 273924 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 1458.8595 1907.9589 3074.9956 151.9810 -39.4177 -501.8918 0.0000 8911.0880 0.0000 14963.5735 0.0000 14963.5735 14963.5735 0.0000 LINE MINIMIZER BRACKET: DX 2.64843e-05 2.9427e-06 DU -0.117265 0.00129704 DUDX -8816.23 -43.0092 931.529 LINE MINIMIZER REDUCING GRADIENT FROM 75078.6 TO 75.0786 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 1481.5423 1903.6296 3159.3917 156.4928 -39.4465 -557.9769 0.0000 8940.8110 0.0000 15044.4439 0.0000 15044.4439 15044.4439 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142558 DU 0 80.8704 DUDX -75078.6 -75078.6 188262 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 1459.8295 1903.4138 3072.5862 151.0581 -39.4268 -518.6925 0.0000 8919.5328 0.0000 14948.3012 0.0000 14948.3012 14948.3012 0.0000 LINE MINIMIZER BRACKET: DX 0.000406014 0.00101957 DU -15.2724 96.1428 DUDX -75078.6 -71.5039 188262 LINE MINIMIZER REDUCING GRADIENT FROM 77662 TO 77.662 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 1467.7018 1897.4439 3138.4051 155.7233 -39.3991 -559.8650 0.0000 8947.0116 0.0000 15007.0217 0.0000 15007.0217 15007.0217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126499 DU 0 58.7206 DUDX -77662 -77662 170829 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 1457.6320 1898.8626 3069.5660 150.6595 -39.4189 -532.5451 0.0000 8928.1138 0.0000 14932.8699 0.0000 14932.8699 14932.8699 0.0000 LINE MINIMIZER BRACKET: DX 0.000395873 0.000869114 DU -15.4313 74.1519 DUDX -77662 -188.713 170829 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 1457.7170 1898.1904 3071.7761 150.7974 -39.4170 -535.4682 0.0000 8929.9999 0.0000 14933.5956 0.0000 14933.5956 14933.5956 0.0000 LINE MINIMIZER BRACKET: DX 0.000395873 8.69114e-05 DU -15.4313 0.72574 DUDX -77662 -188.713 16892.4 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 1457.6313 1898.7901 3069.7403 150.6696 -39.4187 -532.8393 0.0000 8928.3023 0.0000 14932.8756 0.0000 14932.8756 14932.8756 0.0000 LINE MINIMIZER BRACKET: DX 0.000395873 8.69114e-06 DU -15.4313 0.00576808 DUDX -77662 -188.713 1518.69 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 1457.6318 1898.8545 3069.5848 150.6606 -39.4189 -532.5777 0.0000 8928.1347 0.0000 14932.8698 0.0000 14932.8698 14932.8698 0.0000 LINE MINIMIZER BRACKET: DX 9.62081e-07 7.72905e-06 DU -9.47958e-05 0.00586288 DUDX -188.713 0.283243 1518.69 LINE MINIMIZER REDUCING GRADIENT FROM 82363.1 TO 82.3631 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 1472.6967 1885.0686 3144.6401 160.4348 -39.4416 -581.0115 0.0000 8953.7181 0.0000 14996.1051 0.0000 14996.1051 14996.1051 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109593 DU 0 63.2353 DUDX -82363.1 -82363.1 185005 PRESSURE: 440 0 0 0 0 0 0 0 0 0 GPRESSURE: 440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440 1458.7296 1892.4558 3068.6414 151.9939 -39.4261 -547.4960 0.0000 8935.6413 0.0000 14920.5399 0.0000 14920.5399 14920.5399 0.0000 LINE MINIMIZER BRACKET: DX 0.000322225 0.000773702 DU -12.3299 75.5652 DUDX -82363.1 4404.29 185005 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 1458.4958 1893.0100 3067.7905 151.8004 -39.4254 -546.0297 0.0000 8934.8900 0.0000 14920.5316 0.0000 14920.5316 14920.5316 0.0000 LINE MINIMIZER BRACKET: DX 0.000290003 3.22225e-05 DU -12.3382 0.00827184 DUDX -82363.1 -3902.77 4404.29 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 1458.6020 1892.7476 3068.1646 151.8895 -39.4257 -546.7183 0.0000 8935.2424 0.0000 14920.5022 0.0000 14920.5022 14920.5022 0.0000 LINE MINIMIZER BRACKET: DX 1.51169e-05 1.71056e-05 DU -0.0294519 0.0377237 DUDX -3902.77 3.39744 4404.29 LINE MINIMIZER REDUCING GRADIENT FROM 94998.6 TO 94.9986 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 1472.8061 1885.3723 3128.8550 152.1200 -39.5156 -594.9019 0.0000 8960.0925 0.0000 14964.8283 0.0000 14964.8283 14964.8283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000908502 DU 0 44.3262 DUDX -94998.6 -94998.6 187163 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 1459.8768 1888.2568 3067.1321 150.4790 -39.4560 -563.2361 0.0000 8943.4355 0.0000 14906.4881 0.0000 14906.4881 14906.4881 0.0000 LINE MINIMIZER BRACKET: DX 0.000300115 0.000608387 DU -14.014 58.3402 DUDX -94998.6 1428.87 187163 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 1459.5973 1888.6149 3066.2736 150.5521 -39.4530 -561.6113 0.0000 8942.6155 0.0000 14906.5890 0.0000 14906.5890 14906.5890 0.0000 LINE MINIMIZER BRACKET: DX 3.00115e-05 0.000608387 DU -0.100853 58.3402 DUDX -8155.22 1428.87 187163 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 1459.8330 1888.3089 3066.9905 150.4890 -39.4556 -562.9941 0.0000 8943.3132 0.0000 14906.4849 0.0000 14906.4849 14906.4849 0.0000 LINE MINIMIZER BRACKET: DX 2.55346e-05 4.47686e-06 DU -0.104067 0.00321396 DUDX -8155.22 0.832426 1428.87 LINE MINIMIZER REDUCING GRADIENT FROM 81579.2 TO 81.5792 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 1470.1975 1880.7354 3115.8492 150.4473 -39.5386 -599.1800 0.0000 8967.9228 0.0000 14946.4335 0.0000 14946.4335 14946.4335 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102449 DU 0 39.9486 DUDX -81579.2 -81579.2 159507 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 1459.6852 1883.7121 3064.2226 148.8763 -39.4843 -576.3122 0.0000 8951.6233 0.0000 14892.3229 0.0000 14892.3229 14892.3229 0.0000 LINE MINIMIZER BRACKET: DX 0.000346581 0.000677904 DU -14.162 54.1106 DUDX -81579.2 -68.6411 159507 LINE MINIMIZER REDUCING GRADIENT FROM 68756.7 TO 68.7567 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 1476.4589 1872.4345 3101.6859 159.0502 -39.5517 -616.0033 0.0000 8975.2336 0.0000 14929.3082 0.0000 14929.3082 14929.3082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113236 DU 0 36.9853 DUDX -68756.7 -68756.7 132569 PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450 1461.9867 1877.7734 3058.9487 150.8980 -39.5078 -590.4632 0.0000 8959.6126 0.0000 14879.2484 0.0000 14879.2484 14879.2484 0.0000 LINE MINIMIZER BRACKET: DX 0.000383839 0.000748517 DU -13.0746 50.0598 DUDX -68756.7 484.862 132569 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 1461.6007 1878.2697 3058.6349 150.6295 -39.5055 -589.0805 0.0000 8958.8131 0.0000 14879.3619 0.0000 14879.3619 14879.3619 0.0000 LINE MINIMIZER BRACKET: DX 3.83839e-05 0.000748517 DU -0.113509 50.0598 DUDX -6398.3 484.862 132569 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 1461.9465 1877.8221 3058.9090 150.8705 -39.5076 -590.3253 0.0000 8959.5326 0.0000 14879.2478 0.0000 14879.2478 14879.2478 0.0000 LINE MINIMIZER BRACKET: DX 3.45455e-05 3.83839e-06 DU -0.114035 0.000526264 DUDX -6398.3 -203.009 484.862 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 1461.9584 1877.8076 3058.9207 150.8787 -39.5077 -590.3665 0.0000 8959.5565 0.0000 14879.2477 0.0000 14879.2477 14879.2477 0.0000 LINE MINIMIZER BRACKET: DX 1.14554e-06 2.69285e-06 DU -0.000116068 0.000642331 DUDX -203.009 2.29138 484.862 LINE MINIMIZER REDUCING GRADIENT FROM 71737.5 TO 71.7375 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 1472.5038 1868.6788 3126.5964 154.3847 -39.5275 -626.9658 0.0000 8981.6550 0.0000 14937.3255 0.0000 14937.3255 14937.3255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000988665 DU 0 58.0778 DUDX -71737.5 -71737.5 189026 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 1462.4659 1873.9109 3056.9106 150.6378 -39.5135 -600.7897 0.0000 8965.6205 0.0000 14869.2427 0.0000 14869.2427 14869.2427 0.0000 LINE MINIMIZER BRACKET: DX 0.00027178 0.000716885 DU -10.005 68.0827 DUDX -71737.5 -1149.09 189026 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 1462.8993 1873.0601 3058.9516 150.7237 -39.5149 -603.4929 0.0000 8967.2215 0.0000 14869.8484 0.0000 14869.8484 14869.8484 0.0000 LINE MINIMIZER BRACKET: DX 0.00027178 7.16885e-05 DU -10.005 0.605617 DUDX -71737.5 -1149.09 18071.4 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 1462.5036 1873.8225 3057.0655 150.6435 -39.5136 -601.0608 0.0000 8965.7806 0.0000 14869.2414 0.0000 14869.2414 14869.2414 0.0000 LINE MINIMIZER BRACKET: DX 7.16885e-06 6.45196e-05 DU -0.00137016 0.606987 DUDX -1149.09 765.211 18071.4 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 1462.4884 1873.8578 3057.0022 150.6412 -39.5135 -600.9524 0.0000 8965.7166 0.0000 14869.2403 0.0000 14869.2403 14869.2403 0.0000 LINE MINIMIZER BRACKET: DX 4.30078e-06 2.86807e-06 DU -0.00244268 0.00107253 DUDX -1149.09 -0.878724 765.211 LINE MINIMIZER REDUCING GRADIENT FROM 76712.6 TO 76.7126 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 1469.5191 1859.2993 3095.3864 151.0119 -39.5141 -633.6734 0.0000 8986.8259 0.0000 14888.8550 0.0000 14888.8550 14888.8550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000866225 DU 0 19.6148 DUDX -76712.6 -76712.6 116828 PRESSURE: 460 0 0 0 0 0 0 0 0 0 GPRESSURE: 460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460 1462.0965 1866.5798 3058.2340 149.7439 -39.5142 -614.1585 0.0000 8973.8542 0.0000 14856.8357 0.0000 14856.8357 14856.8357 0.0000 LINE MINIMIZER BRACKET: DX 0.000334404 0.000531822 DU -12.4046 32.0194 DUDX -76712.6 1734.13 116828 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 1461.9608 1867.2149 3057.3009 149.7734 -39.5142 -612.8705 0.0000 8973.0398 0.0000 14856.9051 0.0000 14856.9051 14856.9051 0.0000 LINE MINIMIZER BRACKET: DX 3.34404e-05 0.000531822 DU -0.0693662 32.0194 DUDX -5890.28 1734.13 116828 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 1462.0622 1866.7226 3058.0062 149.7494 -39.5142 -613.8659 0.0000 8973.6688 0.0000 14856.8291 0.0000 14856.8291 14856.8291 0.0000 LINE MINIMIZER BRACKET: DX 2.5827e-05 7.61332e-06 DU -0.0759733 0.00660712 DUDX -5890.28 2.64235 1734.13 LINE MINIMIZER REDUCING GRADIENT FROM 66283.2 TO 66.2832 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 1473.3899 1858.4742 3094.1891 150.8835 -39.5666 -649.9374 0.0000 8994.4723 0.0000 14881.9050 0.0000 14881.9050 14881.9050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000971605 DU 0 25.0759 DUDX -66283.2 -66283.2 116679 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 1463.4924 1862.0483 3056.7101 148.9822 -39.5335 -627.5041 0.0000 8981.1444 0.0000 14845.3396 0.0000 14845.3396 14845.3396 0.0000 LINE MINIMIZER BRACKET: DX 0.000349656 0.000621949 DU -11.4895 36.5654 DUDX -66283.2 408.448 116679 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 1463.2156 1862.4295 3056.1059 148.9993 -39.5316 -626.1737 0.0000 8980.3962 0.0000 14845.4412 0.0000 14845.4412 14845.4412 0.0000 LINE MINIMIZER BRACKET: DX 3.49656e-05 0.000621949 DU -0.101549 36.5654 DUDX -6217.92 408.448 116679 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 1463.4633 1862.0856 3056.6424 148.9833 -39.5334 -627.3714 0.0000 8981.0695 0.0000 14845.3393 0.0000 14845.3393 14845.3393 0.0000 LINE MINIMIZER BRACKET: DX 3.14691e-05 3.49656e-06 DU -0.101837 0.000288382 DUDX -6217.92 -253.753 408.448 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 1463.4743 1862.0715 3056.6677 148.9828 -39.5334 -627.4215 0.0000 8981.0978 0.0000 14845.3392 0.0000 14845.3392 14845.3392 0.0000 LINE MINIMIZER BRACKET: DX 1.31944e-06 2.17713e-06 DU -0.000152199 0.000440581 DUDX -253.753 -3.85914 408.448 LINE MINIMIZER REDUCING GRADIENT FROM 55716.6 TO 55.7166 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 1464.8972 1860.0688 3102.3231 151.9498 -39.5573 -657.1153 0.0000 9001.3007 0.0000 14883.8670 0.0000 14883.8670 14883.8670 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110793 DU 0 38.5278 DUDX -55716.6 -55716.6 124443 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 1461.7532 1859.9899 3054.6404 148.6232 -39.5412 -636.9197 0.0000 8987.3075 0.0000 14835.8532 0.0000 14835.8532 14835.8532 0.0000 LINE MINIMIZER BRACKET: DX 0.000341086 0.000766849 DU -9.48598 48.0138 DUDX -55716.6 123.998 124443 PRESSURE: 470 0 0 0 0 0 0 0 0 0 GPRESSURE: 470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470 1461.8391 1860.1394 3054.1969 148.6075 -39.5405 -635.9843 0.0000 8986.6862 0.0000 14835.9443 0.0000 14835.9443 14835.9443 0.0000 LINE MINIMIZER BRACKET: DX 3.41086e-05 0.000766849 DU -0.0910915 48.0138 DUDX -5465.34 123.998 124443 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 1461.7609 1860.0042 3054.5896 148.6211 -39.5412 -636.8263 0.0000 8987.2454 0.0000 14835.8538 0.0000 14835.8538 14835.8538 0.0000 LINE MINIMIZER BRACKET: DX 3.41086e-06 0.000766849 DU -0.000547522 48.0138 DUDX -434.915 123.998 124443 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 1461.7548 1859.9930 3054.6292 148.6227 -39.5412 -636.8994 0.0000 8987.2940 0.0000 14835.8532 0.0000 14835.8532 14835.8532 0.0000 LINE MINIMIZER BRACKET: DX 2.66761e-06 7.43246e-07 DU -0.000598851 5.13289e-05 DUDX -434.915 2.20787 123.998 LINE MINIMIZER REDUCING GRADIENT FROM 55956 TO 55.956 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 1465.4591 1854.8284 3090.0924 153.3194 -39.5946 -664.2390 0.0000 9006.2706 0.0000 14866.1365 0.0000 14866.1365 14866.1365 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102326 DU 0 30.2834 DUDX -55956 -55956 110916 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 1460.8138 1857.1726 3051.8911 149.1930 -39.5592 -646.2280 0.0000 8993.4910 0.0000 14826.7742 0.0000 14826.7742 14826.7742 0.0000 LINE MINIMIZER BRACKET: DX 0.000334642 0.000688623 DU -9.07892 39.3623 DUDX -55956 1330.55 110916 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 1460.8135 1857.4058 3051.5110 149.0922 -39.5574 -645.3122 0.0000 8992.8709 0.0000 14826.8237 0.0000 14826.8237 14826.8237 0.0000 LINE MINIMIZER BRACKET: DX 3.34642e-05 0.000688623 DU -0.049512 39.3623 DUDX -4294.3 1330.55 110916 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 1460.8118 1857.2268 3051.7882 149.1683 -39.5588 -646.0115 0.0000 8993.3442 0.0000 14826.7690 0.0000 14826.7690 14826.7690 0.0000 LINE MINIMIZER BRACKET: DX 2.55417e-05 7.92246e-06 DU -0.0547971 0.00528509 DUDX -4294.3 1.1533 1330.55 LINE MINIMIZER REDUCING GRADIENT FROM 59080 TO 59.08 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 1471.1000 1854.7476 3076.1603 149.3941 -39.6367 -677.6108 0.0000 9011.2972 0.0000 14845.4517 0.0000 14845.4517 14845.4517 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000904641 DU 0 18.6828 DUDX -59080 -59080 102282 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 1462.4338 1854.9921 3048.5485 148.4530 -39.5880 -658.1458 0.0000 8999.9870 0.0000 14816.6805 0.0000 14816.6805 14816.6805 0.0000 LINE MINIMIZER BRACKET: DX 0.000335161 0.00056948 DU -10.0884 28.7712 DUDX -59080 -719.823 102282 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 1462.9661 1854.7673 3049.4047 148.4236 -39.5930 -660.1574 0.0000 9001.1167 0.0000 14816.9279 0.0000 14816.9279 14816.9279 0.0000 LINE MINIMIZER BRACKET: DX 0.000335161 5.6948e-05 DU -10.0884 0.24735 DUDX -59080 -719.823 9413.85 PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480 1462.4837 1854.9676 3048.6154 148.4489 -39.5885 -658.3476 0.0000 9000.0999 0.0000 14816.6793 0.0000 14816.6793 14816.6793 0.0000 LINE MINIMIZER BRACKET: DX 5.6948e-06 5.12532e-05 DU -0.00121483 0.248565 DUDX -719.823 291.27 9413.85 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 1462.4692 1854.9747 3048.5957 148.4500 -39.5884 -658.2894 0.0000 9000.0673 0.0000 14816.6791 0.0000 14816.6791 14816.6791 0.0000 LINE MINIMIZER BRACKET: DX 4.05117e-06 1.64363e-06 DU -0.00144733 0.000232502 DUDX -719.823 -0.604028 291.27 LINE MINIMIZER REDUCING GRADIENT FROM 51422.8 TO 51.4228 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 1465.4535 1847.4673 3075.5518 149.4114 -39.5980 -684.7521 0.0000 9017.5980 0.0000 14831.1318 0.0000 14831.1318 14831.1318 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000999833 DU 0 14.4527 DUDX -51422.8 -51422.8 80563.1 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 1461.6980 1850.7442 3047.8275 147.9564 -39.5926 -668.9188 0.0000 9006.9008 0.0000 14806.6156 0.0000 14806.6156 14806.6156 0.0000 LINE MINIMIZER BRACKET: DX 0.000390223 0.00060961 DU -10.0635 24.5162 DUDX -51422.8 -91.4589 80563.1 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 1461.8019 1850.2338 3049.0087 147.9791 -39.5932 -670.5443 0.0000 9007.9693 0.0000 14806.8554 0.0000 14806.8554 14806.8554 0.0000 LINE MINIMIZER BRACKET: DX 0.000390223 6.0961e-05 DU -10.0635 0.239757 DUDX -51422.8 -91.4589 7958.22 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 1461.7057 1850.6913 3047.9297 147.9574 -39.5926 -669.0817 0.0000 9007.0077 0.0000 14806.6175 0.0000 14806.6175 14806.6175 0.0000 LINE MINIMIZER BRACKET: DX 0.000390223 6.0961e-06 DU -10.0635 0.00192103 DUDX -51422.8 -91.4589 713.219 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 1461.6989 1850.7382 3047.8388 147.9565 -39.5926 -668.9371 0.0000 9006.9128 0.0000 14806.6156 0.0000 14806.6156 14806.6156 0.0000 LINE MINIMIZER BRACKET: DX 6.85644e-07 5.41045e-06 DU -2.27715e-05 0.0019438 DUDX -91.4589 -0.958036 713.219 LINE MINIMIZER REDUCING GRADIENT FROM 53688.6 TO 53.6886 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 1464.8001 1844.2117 3071.3422 149.2998 -39.6195 -692.7759 0.0000 9024.4086 0.0000 14821.6671 0.0000 14821.6671 14821.6671 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000939913 DU 0 15.0515 DUDX -53688.6 -53688.6 85368.2 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 1460.7500 1846.9775 3045.9168 147.6352 -39.6034 -678.3894 0.0000 9013.6426 0.0000 14796.9292 0.0000 14796.9292 14796.9292 0.0000 LINE MINIMIZER BRACKET: DX 0.000361987 0.000577926 DU -9.68637 24.7379 DUDX -53688.6 113.269 85368.2 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 1460.7242 1847.2835 3045.4871 147.6202 -39.6023 -677.4595 0.0000 9012.9691 0.0000 14797.0222 0.0000 14797.0222 14797.0222 0.0000 LINE MINIMIZER BRACKET: DX 3.61987e-05 0.000577926 DU -0.0929815 24.7379 DUDX -5251.62 113.269 85368.2 PRESSURE: 490 0 0 0 0 0 0 0 0 0 GPRESSURE: 490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490 1460.7462 1847.0074 3045.8676 147.6332 -39.6033 -678.2966 0.0000 9013.5752 0.0000 14796.9298 0.0000 14796.9298 14796.9298 0.0000 LINE MINIMIZER BRACKET: DX 3.61987e-06 0.000577926 DU -0.000590891 24.7379 DUDX -423.072 113.269 85368.2 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 1460.7492 1846.9836 3045.9066 147.6348 -39.6034 -678.3704 0.0000 9013.6288 0.0000 14796.9292 0.0000 14796.9292 14796.9292 0.0000 LINE MINIMIZER BRACKET: DX 2.87844e-06 7.41432e-07 DU -0.000635707 4.48165e-05 DUDX -423.072 3.41651 113.269 LINE MINIMIZER REDUCING GRADIENT FROM 59809.9 TO 59.8099 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 1466.1606 1842.3457 3071.5756 147.5525 -39.6265 -707.3269 0.0000 9030.7913 0.0000 14811.4722 0.0000 14811.4722 14811.4722 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000814832 DU 0 14.543 DUDX -59809.9 -59809.9 95372.7 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 1461.3877 1844.2602 3044.2070 146.8469 -39.6127 -689.8398 0.0000 9020.2297 0.0000 14787.4790 0.0000 14787.4790 14787.4790 0.0000 LINE MINIMIZER BRACKET: DX 0.000313781 0.000501051 DU -9.4502 23.9932 DUDX -59809.9 -131.498 95372.7 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 1461.6577 1843.9337 3045.2779 146.8082 -39.6141 -691.6342 0.0000 9021.2847 0.0000 14787.7139 0.0000 14787.7139 14787.7139 0.0000 LINE MINIMIZER BRACKET: DX 0.000313781 5.01051e-05 DU -9.4502 0.234915 DUDX -59809.9 -131.498 9509.47 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 1461.4126 1844.2262 3044.2974 146.8419 -39.6128 -690.0197 0.0000 9020.3352 0.0000 14787.4807 0.0000 14787.4807 14787.4807 0.0000 LINE MINIMIZER BRACKET: DX 0.000313781 5.01051e-06 DU -9.4502 0.00176535 DUDX -59809.9 -131.498 832.226 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 1461.3910 1844.2555 3044.2191 146.8462 -39.6127 -689.8643 0.0000 9020.2441 0.0000 14787.4789 0.0000 14787.4789 14787.4789 0.0000 LINE MINIMIZER BRACKET: DX 6.80899e-07 4.32961e-06 DU -4.14871e-05 0.00180683 DUDX -131.498 -0.5404 832.226 LINE MINIMIZER REDUCING GRADIENT FROM 59079.2 TO 59.0792 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 1465.5649 1834.5380 3062.3870 150.4896 -39.6064 -716.3428 0.0000 9036.8901 0.0000 14793.9204 0.0000 14793.9204 14793.9204 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000788847 DU 0 6.44153 DUDX -59079.2 -59079.2 73960.8 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 1461.7591 1839.0927 3042.5476 147.7577 -39.6104 -701.7444 0.0000 9027.5485 0.0000 14777.3508 0.0000 14777.3508 14777.3508 0.0000 LINE MINIMIZER BRACKET: DX 0.000346528 0.00044232 DU -10.1281 16.5696 DUDX -59079.2 422.72 73960.8 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 1461.6188 1839.5464 3042.0224 147.6177 -39.6107 -700.5740 0.0000 9026.8175 0.0000 14777.4381 0.0000 14777.4381 14777.4381 0.0000 LINE MINIMIZER BRACKET: DX 3.46528e-05 0.00044232 DU -0.0873288 16.5696 DUDX -5466.17 422.72 73960.8 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0250664 s/step 0.29012 days/ns 81.9492 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 1461.7441 1839.1374 3042.4883 147.7432 -39.6104 -701.6275 0.0000 9027.4754 0.0000 14777.3504 0.0000 14777.3504 14777.3504 0.0000 LINE MINIMIZER BRACKET: DX 3.11875e-05 3.46528e-06 DU -0.0877928 0.000464058 DUDX -5466.17 -165.438 422.72 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 1461.7482 1839.1251 3042.5045 147.7472 -39.6104 -701.6598 0.0000 9027.4956 0.0000 14777.3503 0.0000 14777.3503 14777.3503 0.0000 LINE MINIMIZER BRACKET: DX 9.57541e-07 2.50774e-06 DU -9.44163e-05 0.000558474 DUDX -165.438 -2.89918 422.72 LINE MINIMIZER REDUCING GRADIENT FROM 60226.8 TO 60.2268 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 1466.0430 1832.3686 3050.5517 147.5640 -39.6371 -723.7841 0.0000 9044.0262 0.0000 14777.1323 0.0000 14777.1323 14777.1323 0.0000 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 1483.4015 1832.9308 3122.5882 152.2577 -39.6601 -743.7899 0.0000 9060.6194 0.0000 14868.3476 0.0000 14868.3476 14868.3476 0.0000 LINE MINIMIZER BRACKET: DX 0.000757028 0.000757028 DU -0.217914 91.2152 DUDX -60226.8 60186.4 180321 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 1462.2768 1834.8159 3038.5701 147.0458 -39.6243 -713.0407 0.0000 9035.7924 0.0000 14765.8361 0.0000 14765.8361 14765.8361 0.0000 LINE MINIMIZER BRACKET: DX 0.000380316 0.000376712 DU -11.5142 11.2962 DUDX -60226.8 -136.101 60186.4 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 1462.5082 1834.4897 3039.0521 147.0433 -39.6256 -714.1387 0.0000 9036.6151 0.0000 14765.9441 0.0000 14765.9441 14765.9441 0.0000 LINE MINIMIZER BRACKET: DX 0.000380316 3.76712e-05 DU -11.5142 0.107958 DUDX -60226.8 -136.101 5871.02 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 1462.2985 1834.7825 3038.6111 147.0450 -39.6244 -713.1507 0.0000 9035.8746 0.0000 14765.8367 0.0000 14765.8367 14765.8367 0.0000 LINE MINIMIZER BRACKET: DX 0.000380316 3.76712e-06 DU -11.5142 0.000584874 DUDX -60226.8 -136.101 464.258 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 1462.2819 1834.8081 3038.5795 147.0457 -39.6243 -713.0664 0.0000 9035.8116 0.0000 14765.8360 0.0000 14765.8360 14765.8360 0.0000 LINE MINIMIZER BRACKET: DX 8.79859e-07 2.88726e-06 DU -7.67046e-05 0.000661578 DUDX -136.101 4.11335 464.258 LINE MINIMIZER REDUCING GRADIENT FROM 56510.8 TO 56.5108 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 1471.1942 1827.6050 3056.9277 146.1599 -39.6600 -741.0742 0.0000 9052.7355 0.0000 14773.8882 0.0000 14773.8882 14773.8882 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000813047 DU 0 8.05221 DUDX -56510.8 -56510.8 76494.6 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 1464.5491 1830.7442 3036.7535 145.9622 -39.6399 -725.3371 0.0000 9043.0037 0.0000 14756.0357 0.0000 14756.0357 14756.0357 0.0000 LINE MINIMIZER BRACKET: DX 0.000345903 0.000467144 DU -9.80033 17.8525 DUDX -56510.8 -68.551 76494.6 PRESSURE: 510 0 0 0 0 0 0 0 0 0 GPRESSURE: 510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 510 1465.0280 1830.3089 3037.5985 145.8957 -39.6420 -726.9538 0.0000 9043.9759 0.0000 14756.2112 0.0000 14756.2112 14756.2112 0.0000 LINE MINIMIZER BRACKET: DX 0.000345903 4.67144e-05 DU -9.80033 0.175517 DUDX -56510.8 -68.551 7583.83 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 1464.5951 1830.6995 3036.8263 145.9547 -39.6402 -725.4992 0.0000 9043.1009 0.0000 14756.0372 0.0000 14756.0372 14756.0372 0.0000 LINE MINIMIZER BRACKET: DX 0.000345903 4.67144e-06 DU -9.80033 0.00145 DUDX -56510.8 -68.551 696.508 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 1464.5536 1830.7398 3036.7606 145.9615 -39.6400 -725.3533 0.0000 9043.0134 0.0000 14756.0357 0.0000 14756.0357 14756.0357 0.0000 LINE MINIMIZER BRACKET: DX 4.67144e-07 4.2043e-06 DU -1.26845e-05 0.00146269 DUDX -68.551 7.95299 696.508 LINE MINIMIZER REDUCING GRADIENT FROM 56355.5 TO 56.3555 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 1468.1772 1821.0463 3061.3454 150.1917 -39.6686 -748.4738 0.0000 9060.1070 0.0000 14772.7250 0.0000 14772.7250 14772.7250 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000812826 DU 0 16.6894 DUDX -56355.5 -56355.5 93833.4 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 1464.3488 1826.1692 3035.0433 146.7791 -39.6509 -734.0729 0.0000 9049.2701 0.0000 14747.8868 0.0000 14747.8868 14747.8868 0.0000 LINE MINIMIZER BRACKET: DX 0.000297883 0.000514944 DU -8.14894 24.8383 DUDX -56355.5 1182.89 93833.4 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 1464.2900 1826.5740 3034.6319 146.6588 -39.6498 -733.2138 0.0000 9048.6440 0.0000 14747.9352 0.0000 14747.9352 14747.9352 0.0000 LINE MINIMIZER BRACKET: DX 2.97883e-05 0.000514944 DU -0.0484643 24.8383 DUDX -4441.79 1182.89 93833.4 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 1464.3350 1826.2535 3034.9462 146.7531 -39.6507 -733.8923 0.0000 9049.1383 0.0000 14747.8830 0.0000 14747.8830 14747.8830 0.0000 LINE MINIMIZER BRACKET: DX 2.35182e-05 6.27013e-06 DU -0.0521815 0.00371722 DUDX -4441.79 1.3855 1182.89 LINE MINIMIZER REDUCING GRADIENT FROM 56673.8 TO 56.6738 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 1464.8365 1820.5127 3052.2531 146.5245 -39.6803 -754.3089 0.0000 9066.0056 0.0000 14756.1432 0.0000 14756.1432 14756.1432 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000789734 DU 0 8.2602 DUDX -56673.8 -56673.8 77998.5 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 1462.9641 1822.9132 3032.7288 146.0012 -39.6636 -742.8048 0.0000 9056.2499 0.0000 14738.3888 0.0000 14738.3888 14738.3888 0.0000 LINE MINIMIZER BRACKET: DX 0.000333346 0.000456388 DU -9.4942 17.7544 DUDX -56673.8 -158.875 77998.5 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 1462.9560 1822.5602 3033.5029 145.9727 -39.6653 -743.9915 0.0000 9057.2245 0.0000 14738.5594 0.0000 14738.5594 14738.5594 0.0000 LINE MINIMIZER BRACKET: DX 0.000333346 4.56388e-05 DU -9.4942 0.170582 DUDX -56673.8 -158.875 7636.5 PRESSURE: 520 0 0 0 0 0 0 0 0 0 GPRESSURE: 520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 520 1462.9614 1822.8768 3032.7945 145.9976 -39.6638 -742.9239 0.0000 9056.3474 0.0000 14738.3899 0.0000 14738.3899 14738.3899 0.0000 LINE MINIMIZER BRACKET: DX 0.000333346 4.56388e-06 DU -9.4942 0.00106607 DUDX -56673.8 -158.875 620.091 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 1462.9636 1822.9058 3032.7419 146.0005 -39.6637 -742.8289 0.0000 9056.2697 0.0000 14738.3888 0.0000 14738.3888 14738.3888 0.0000 LINE MINIMIZER BRACKET: DX 9.23765e-07 3.64011e-06 DU -4.93601e-05 0.00111543 DUDX -158.875 -1.21688 620.091 LINE MINIMIZER REDUCING GRADIENT FROM 54875.5 TO 54.8755 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 1468.9763 1815.0425 3049.3294 146.0446 -39.6714 -769.2261 0.0000 9072.8156 0.0000 14743.3109 0.0000 14743.3109 14743.3109 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000795734 DU 0 4.92216 DUDX -54875.5 -54875.5 66588.7 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 1464.0848 1818.3401 3031.9003 145.3419 -39.6676 -755.0686 0.0000 9063.6967 0.0000 14728.6277 0.0000 14728.6277 14728.6277 0.0000 LINE MINIMIZER BRACKET: DX 0.000357562 0.000438172 DU -9.76109 14.6833 DUDX -54875.5 184.962 66588.7 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 1463.8569 1818.7209 3031.3695 145.3581 -39.6672 -753.8725 0.0000 9062.9534 0.0000 14728.7190 0.0000 14728.7190 14728.7190 0.0000 LINE MINIMIZER BRACKET: DX 3.57562e-05 0.000438172 DU -0.0913161 14.6833 DUDX -5293.52 184.962 66588.7 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 1464.0609 1818.3774 3031.8411 145.3431 -39.6675 -754.9493 0.0000 9063.6223 0.0000 14728.6280 0.0000 14728.6280 14728.6280 0.0000 LINE MINIMIZER BRACKET: DX 3.57562e-06 0.000438172 DU -0.000321233 14.6833 DUDX -362.549 184.962 66588.7 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 1464.0768 1818.3527 3031.8802 145.3423 -39.6675 -755.0285 0.0000 9063.6717 0.0000 14728.6276 0.0000 14728.6276 14728.6276 0.0000 LINE MINIMIZER BRACKET: DX 2.37229e-06 1.20333e-06 DU -0.000423215 0.000101982 DUDX -362.549 0.712608 184.962 LINE MINIMIZER REDUCING GRADIENT FROM 49039.8 TO 49.0398 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 1465.9637 1811.8107 3050.0487 147.8545 -39.6994 -774.9395 0.0000 9080.3197 0.0000 14741.3584 0.0000 14741.3584 14741.3584 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000892984 DU 0 12.7308 DUDX -49039.8 -49039.8 76279 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 1463.1870 1814.8613 3029.1581 145.6308 -39.6804 -763.0248 0.0000 9070.1130 0.0000 14720.2450 0.0000 14720.2450 14720.2450 0.0000 LINE MINIMIZER BRACKET: DX 0.000345927 0.000547057 DU -8.38262 21.1134 DUDX -49039.8 403.475 76279 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 1463.1841 1815.1563 3028.8649 145.5624 -39.6791 -762.2413 0.0000 9069.4684 0.0000 14720.3157 0.0000 14720.3157 14720.3157 0.0000 LINE MINIMIZER BRACKET: DX 3.45927e-05 0.000547057 DU -0.0706845 21.1134 DUDX -4493.54 403.475 76279 PRESSURE: 530 0 0 0 0 0 0 0 0 0 GPRESSURE: 530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 530 1463.1858 1814.8903 3029.1232 145.6236 -39.6803 -762.9467 0.0000 9070.0485 0.0000 14720.2444 0.0000 14720.2444 14720.2444 0.0000 LINE MINIMIZER BRACKET: DX 3.11334e-05 3.45927e-06 DU -0.0712635 0.000579021 DUDX -4493.54 -85.7279 403.475 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 1463.1860 1814.8854 3029.1290 145.6248 -39.6803 -762.9599 0.0000 9070.0594 0.0000 14720.2443 0.0000 14720.2443 14720.2443 0.0000 LINE MINIMIZER BRACKET: DX 5.85824e-07 2.87345e-06 DU -4.08894e-05 0.00061991 DUDX -85.7279 -2.874 403.475 LINE MINIMIZER REDUCING GRADIENT FROM 45929.4 TO 45.9294 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 1464.0018 1811.9870 3058.0187 146.4915 -39.7395 -782.8962 0.0000 9086.9836 0.0000 14744.8468 0.0000 14744.8468 14744.8468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000967262 DU 0 24.6025 DUDX -45929.4 -45929.4 95792.7 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 1461.8894 1813.0381 3026.8190 145.1607 -39.6997 -769.6190 0.0000 9075.4978 0.0000 14713.0861 0.0000 14713.0861 14713.0861 0.0000 LINE MINIMIZER BRACKET: DX 0.000311259 0.000656003 DU -7.1582 31.7607 DUDX -45929.4 83.3833 95792.7 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 1461.9529 1813.1837 3026.5516 145.1752 -39.6978 -768.9636 0.0000 9074.9536 0.0000 14713.1556 0.0000 14713.1556 14713.1556 0.0000 LINE MINIMIZER BRACKET: DX 3.11259e-05 0.000656003 DU -0.069488 31.7607 DUDX -4549.54 83.3833 95792.7 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 1461.8951 1813.0523 3026.7872 145.1618 -39.6995 -769.5536 0.0000 9075.4434 0.0000 14713.0866 0.0000 14713.0866 14713.0866 0.0000 LINE MINIMIZER BRACKET: DX 3.11259e-06 0.000656003 DU -0.000451592 31.7607 DUDX -379.915 83.3833 95792.7 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 1461.8904 1813.0407 3026.8131 145.1609 -39.6997 -769.6071 0.0000 9075.4878 0.0000 14713.0861 0.0000 14713.0861 14713.0861 0.0000 LINE MINIMIZER BRACKET: DX 2.5446e-06 5.67995e-07 DU -0.000510152 5.85596e-05 DUDX -379.915 -1.16049 83.3833 LINE MINIMIZER REDUCING GRADIENT FROM 46478.1 TO 46.4781 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 1468.0649 1805.2185 3048.3974 148.3599 -39.7363 -795.2660 0.0000 9092.3313 0.0000 14727.3697 0.0000 14727.3697 14727.3697 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000950569 DU 0 14.2836 DUDX -46478.1 -46478.1 75468 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 1462.4447 1808.9938 3025.3138 145.6122 -39.7141 -779.6595 0.0000 9081.8436 0.0000 14704.8344 0.0000 14704.8344 14704.8344 0.0000 LINE MINIMIZER BRACKET: DX 0.000359166 0.000591403 DU -8.25168 22.5353 DUDX -46478.1 362.839 75468 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 1462.2924 1809.3391 3024.9265 145.5257 -39.7127 -778.6738 0.0000 9081.2076 0.0000 14704.9047 0.0000 14704.9047 14704.9047 0.0000 LINE MINIMIZER BRACKET: DX 3.59166e-05 0.000591403 DU -0.0702847 22.5353 DUDX -4275.87 362.839 75468 PRESSURE: 540 0 0 0 0 0 0 0 0 0 GPRESSURE: 540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 540 1462.4285 1809.0277 3025.2697 145.6031 -39.7140 -779.5611 0.0000 9081.7800 0.0000 14704.8339 0.0000 14704.8339 14704.8339 0.0000 LINE MINIMIZER BRACKET: DX 3.23249e-05 3.59166e-06 DU -0.0707526 0.000467902 DUDX -4275.87 -100.584 362.839 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 1462.4320 1809.0203 3025.2792 145.6051 -39.7140 -779.5826 0.0000 9081.7938 0.0000 14704.8339 0.0000 14704.8339 14704.8339 0.0000 LINE MINIMIZER BRACKET: DX 7.82437e-07 2.80922e-06 DU -5.69401e-05 0.000524842 DUDX -100.584 0.379957 362.839 LINE MINIMIZER REDUCING GRADIENT FROM 47271.2 TO 47.2712 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 1466.8095 1803.3049 3045.2066 145.8297 -39.7512 -801.7654 0.0000 9098.2544 0.0000 14717.8886 0.0000 14717.8886 14717.8886 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000910316 DU 0 13.0547 DUDX -47271.2 -47271.2 76447.9 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 1462.3685 1805.7969 3023.4012 144.9619 -39.7288 -788.3700 0.0000 9088.1002 0.0000 14696.5298 0.0000 14696.5298 14696.5298 0.0000 LINE MINIMIZER BRACKET: DX 0.000349215 0.000561101 DU -8.30404 21.3588 DUDX -47271.2 -183.707 76447.9 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 1462.5609 1805.3986 3024.1969 144.9432 -39.7311 -789.7497 0.0000 9089.1145 0.0000 14696.7333 0.0000 14696.7333 14696.7333 0.0000 LINE MINIMIZER BRACKET: DX 0.000349215 5.61101e-05 DU -8.30404 0.203414 DUDX -47271.2 -183.707 7436.34 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 1462.3852 1805.7556 3023.4670 144.9590 -39.7290 -788.5084 0.0000 9088.2017 0.0000 14696.5310 0.0000 14696.5310 14696.5310 0.0000 LINE MINIMIZER BRACKET: DX 0.000349215 5.61101e-06 DU -8.30404 0.00111852 DUDX -47271.2 -183.707 577.694 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 1462.3725 1805.7869 3023.4167 144.9612 -39.7288 -788.4032 0.0000 9088.1246 0.0000 14696.5297 0.0000 14696.5297 14696.5297 0.0000 LINE MINIMIZER BRACKET: DX 1.34549e-06 4.26552e-06 DU -0.000116287 0.00123481 DUDX -183.707 -1.13967 577.694 LINE MINIMIZER REDUCING GRADIENT FROM 43897.4 TO 43.8974 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 1463.7857 1801.5503 3040.9288 145.0313 -39.7626 -808.8055 0.0000 9104.5175 0.0000 14707.2454 0.0000 14707.2454 14707.2454 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000970193 DU 0 10.7157 DUDX -43897.4 -43897.4 66007.1 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 1461.3752 1803.0651 3021.1734 144.2786 -39.7429 -796.8058 0.0000 9094.6650 0.0000 14688.0087 0.0000 14688.0087 14688.0087 0.0000 LINE MINIMIZER BRACKET: DX 0.000387579 0.000582614 DU -8.52105 19.2367 DUDX -43897.4 -23.6841 66007.1 LINE MINIMIZER REDUCING GRADIENT FROM 45907.9 TO 45.9079 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 1467.1071 1794.6718 3043.7218 148.4731 -39.7434 -820.3696 0.0000 9111.5223 0.0000 14705.3831 0.0000 14705.3831 14705.3831 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00095005 DU 0 17.3744 DUDX -45907.9 -45907.9 79044.5 PRESSURE: 550 0 0 0 0 0 0 0 0 0 GPRESSURE: 550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 550 1461.7286 1799.0358 3019.2392 145.1248 -39.7437 -805.5862 0.0000 9100.6840 0.0000 14680.4825 0.0000 14680.4825 14680.4825 0.0000 LINE MINIMIZER BRACKET: DX 0.000339702 0.000610348 DU -7.52613 24.9005 DUDX -45907.9 1155.31 79044.5 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 1461.6084 1799.3880 3018.9063 145.0063 -39.7436 -804.7260 0.0000 9100.0817 0.0000 14680.5211 0.0000 14680.5211 14680.5211 0.0000 LINE MINIMIZER BRACKET: DX 3.39702e-05 0.000610348 DU -0.0385692 24.9005 DUDX -3429.03 1155.31 79044.5 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 1461.6965 1799.1235 3019.1445 145.0942 -39.7437 -805.3696 0.0000 9100.5321 0.0000 14680.4776 0.0000 14680.4776 14680.4776 0.0000 LINE MINIMIZER BRACKET: DX 2.54037e-05 8.56642e-06 DU -0.0435324 0.00496323 DUDX -3429.03 1.82632 1155.31 LINE MINIMIZER REDUCING GRADIENT FROM 47944.7 TO 47.9447 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 1467.4238 1792.8092 3046.1236 144.3652 -39.7490 -828.5524 0.0000 9117.7407 0.0000 14700.1611 0.0000 14700.1611 14700.1611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000926932 DU 0 19.6835 DUDX -47944.7 -47944.7 90600 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 1461.9409 1795.8737 3017.8118 144.0674 -39.7461 -813.6866 0.0000 9106.4864 0.0000 14672.7475 0.0000 14672.7475 14672.7475 0.0000 LINE MINIMIZER BRACKET: DX 0.000321202 0.000605729 DU -7.73009 27.4136 DUDX -47944.7 -116.889 90600 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 1462.1940 1795.3871 3018.8249 143.9663 -39.7465 -815.2212 0.0000 9107.6103 0.0000 14673.0149 0.0000 14673.0149 14673.0149 0.0000 LINE MINIMIZER BRACKET: DX 0.000321202 6.05729e-05 DU -7.73009 0.267425 DUDX -47944.7 -116.889 8948.85 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 1461.9633 1795.8232 3017.8950 144.0560 -39.7461 -813.8406 0.0000 9106.5988 0.0000 14672.7495 0.0000 14672.7495 14672.7495 0.0000 LINE MINIMIZER BRACKET: DX 0.000321202 6.05729e-06 DU -7.73009 0.00201785 DUDX -47944.7 -116.889 789.128 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 1461.9438 1795.8671 3017.8224 144.0659 -39.7461 -813.7066 0.0000 9106.5010 0.0000 14672.7474 0.0000 14672.7474 14672.7474 0.0000 LINE MINIMIZER BRACKET: DX 7.8667e-07 5.27062e-06 DU -6.4048e-05 0.0020819 DUDX -116.889 0.768797 789.128 LINE MINIMIZER REDUCING GRADIENT FROM 41752.6 TO 41.7526 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 1465.3892 1787.6569 3042.5911 144.9773 -39.7579 -834.8268 0.0000 9123.5035 0.0000 14689.5334 0.0000 14689.5334 14689.5334 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105484 DU 0 16.7859 DUDX -41752.6 -41752.6 73269.8 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 1461.5130 1791.8526 3016.6648 143.5200 -39.7511 -821.6517 0.0000 9112.6472 0.0000 14664.7948 0.0000 14664.7948 14664.7948 0.0000 LINE MINIMIZER BRACKET: DX 0.000381876 0.000672965 DU -7.95265 24.7386 DUDX -41752.6 84.4019 73269.8 PRESSURE: 560 0 0 0 0 0 0 0 0 0 GPRESSURE: 560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 560 1461.4703 1792.2009 3016.2612 143.5300 -39.7506 -820.8725 0.0000 9112.0321 0.0000 14664.8713 0.0000 14664.8713 14664.8713 0.0000 LINE MINIMIZER BRACKET: DX 3.81876e-05 0.000672965 DU -0.0765636 24.7386 DUDX -4093.49 84.4019 73269.8 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 1461.5078 1791.8869 3016.6193 143.5205 -39.7510 -821.5740 0.0000 9112.5857 0.0000 14664.7953 0.0000 14664.7953 14664.7953 0.0000 LINE MINIMIZER BRACKET: DX 3.81876e-06 0.000672965 DU -0.00050112 24.7386 DUDX -333.306 84.4019 73269.8 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 1461.5119 1791.8593 3016.6558 143.5201 -39.7511 -821.6365 0.0000 9112.6351 0.0000 14664.7948 0.0000 14664.7948 14664.7948 0.0000 LINE MINIMIZER BRACKET: DX 3.07138e-06 7.47377e-07 DU -0.000514012 1.28922e-05 DUDX -333.306 2.65297 84.4019 LINE MINIMIZER REDUCING GRADIENT FROM 43276.8 TO 43.2768 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 1466.2458 1785.8051 3031.0839 148.4751 -39.7676 -842.4185 0.0000 9129.3177 0.0000 14678.7416 0.0000 14678.7416 14678.7416 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100188 DU 0 13.9468 DUDX -43276.8 -43276.8 70675.8 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 1461.4325 1788.4113 3012.8766 144.6474 -39.7579 -829.9153 0.0000 9118.9372 0.0000 14656.6317 0.0000 14656.6317 14656.6317 0.0000 LINE MINIMIZER BRACKET: DX 0.000379024 0.00062286 DU -8.16303 22.1098 DUDX -43276.8 141.507 70675.8 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 1461.3380 1788.6929 3012.7447 144.4938 -39.7573 -829.1103 0.0000 9118.3065 0.0000 14656.7083 0.0000 14656.7083 14656.7083 0.0000 LINE MINIMIZER BRACKET: DX 3.79024e-05 0.00062286 DU -0.0765912 22.1098 DUDX -4183.71 141.507 70675.8 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 1461.4220 1788.4388 3012.8584 144.6316 -39.7579 -829.8350 0.0000 9118.8741 0.0000 14656.6320 0.0000 14656.6320 14656.6320 0.0000 LINE MINIMIZER BRACKET: DX 3.79024e-06 0.00062286 DU -0.000294363 22.1098 DUDX -290.849 141.507 70675.8 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 1461.4291 1788.4201 3012.8706 144.6423 -39.7579 -829.8894 0.0000 9118.9168 0.0000 14656.6316 0.0000 14656.6316 14656.6316 0.0000 LINE MINIMIZER BRACKET: DX 2.56666e-06 1.22358e-06 DU -0.000393688 9.93245e-05 DUDX -290.849 1.93589 141.507 LINE MINIMIZER REDUCING GRADIENT FROM 43625.5 TO 43.6255 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 1463.6045 1788.4158 3045.8676 143.7625 -39.8072 -848.5729 0.0000 9135.8483 0.0000 14689.1186 0.0000 14689.1186 14689.1186 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100932 DU 0 32.4869 DUDX -43625.5 -43625.5 111395 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 1460.3509 1787.3147 3010.3622 143.6001 -39.7727 -835.6073 0.0000 9123.7800 0.0000 14650.0280 0.0000 14650.0280 14650.0280 0.0000 LINE MINIMIZER BRACKET: DX 0.0002904 0.000718916 DU -6.60363 39.0905 DUDX -43625.5 -1410.93 111395 PRESSURE: 570 0 0 0 0 0 0 0 0 0 GPRESSURE: 570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 570 1460.2973 1787.1805 3011.1713 143.4379 -39.7763 -836.9800 0.0000 9124.9850 0.0000 14650.3157 0.0000 14650.3157 14650.3157 0.0000 LINE MINIMIZER BRACKET: DX 0.0002904 7.18916e-05 DU -6.60363 0.287691 DUDX -43625.5 -1410.93 9438.19 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 1460.3392 1787.2941 3010.4346 143.5768 -39.7731 -835.7872 0.0000 9123.9370 0.0000 14650.0214 0.0000 14650.0214 14650.0214 0.0000 LINE MINIMIZER BRACKET: DX 9.37009e-06 6.25216e-05 DU -0.00663414 0.294325 DUDX -1410.93 -4.90421 9438.19 LINE MINIMIZER REDUCING GRADIENT FROM 39190.4 TO 39.1904 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 1465.9633 1781.3388 3047.8716 144.7551 -39.7801 -856.3841 0.0000 9141.5391 0.0000 14685.3037 0.0000 14685.3037 14685.3037 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116402 DU 0 35.2824 DUDX -39190.4 -39190.4 98548.7 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 1459.9721 1784.4199 3009.0952 142.9776 -39.7757 -841.9036 0.0000 9128.8907 0.0000 14643.6763 0.0000 14643.6763 14643.6763 0.0000 LINE MINIMIZER BRACKET: DX 0.000328186 0.000835837 DU -6.34512 41.6275 DUDX -39190.4 424.576 98548.7 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 1459.9400 1784.6653 3008.8004 143.0046 -39.7755 -841.3029 0.0000 9128.3950 0.0000 14643.7269 0.0000 14643.7269 14643.7269 0.0000 LINE MINIMIZER BRACKET: DX 3.28186e-05 0.000835837 DU -0.0506165 41.6275 DUDX -3509.48 424.576 98548.7 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 1459.9679 1784.4460 3009.0589 142.9802 -39.7757 -841.8389 0.0000 9128.8371 0.0000 14643.6755 0.0000 14643.6755 14643.6755 0.0000 LINE MINIMIZER BRACKET: DX 2.92764e-05 3.54214e-06 DU -0.0513737 0.000757242 DUDX -3509.48 0.280053 424.576 LINE MINIMIZER REDUCING GRADIENT FROM 35190.4 TO 35.1904 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 1469.9038 1775.0181 3042.1020 145.6708 -39.7058 -862.3644 0.0000 9146.5855 0.0000 14677.2101 0.0000 14677.2101 14677.2101 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129382 DU 0 33.5346 DUDX -35190.4 -35190.4 86925.3 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 1460.4974 1780.4844 3007.4033 142.8688 -39.7562 -848.3166 0.0000 9133.9380 0.0000 14637.1191 0.0000 14637.1191 14637.1191 0.0000 LINE MINIMIZER BRACKET: DX 0.000372529 0.000921292 DU -6.55641 40.091 DUDX -35190.4 3.98497 86925.3 LINE MINIMIZER REDUCING GRADIENT FROM 32078.8 TO 32.0788 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 1463.4189 1772.2489 3047.9331 143.0976 -39.7413 -859.8814 0.0000 9151.5168 0.0000 14678.5925 0.0000 14678.5925 14678.5925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139005 DU 0 41.4735 DUDX -32078.8 -32078.8 90781.3 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 1459.3695 1777.1816 3005.9421 142.0355 -39.7530 -851.8843 0.0000 9138.4833 0.0000 14631.3748 0.0000 14631.3748 14631.3748 0.0000 LINE MINIMIZER BRACKET: DX 0.000360102 0.00102995 DU -5.74428 47.2177 DUDX -32078.8 187.988 90781.3 PRESSURE: 580 0 0 0 0 0 0 0 0 0 GPRESSURE: 580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 580 1459.4232 1777.4753 3005.7070 142.0910 -39.7533 -851.5454 0.0000 9138.0284 0.0000 14631.4261 0.0000 14631.4261 14631.4261 0.0000 LINE MINIMIZER BRACKET: DX 3.60102e-05 0.00102995 DU -0.0512738 47.2177 DUDX -3038.94 187.988 90781.3 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 1459.3743 1777.2106 3005.9148 142.0408 -39.7530 -851.8506 0.0000 9138.4378 0.0000 14631.3747 0.0000 14631.3747 14631.3747 0.0000 LINE MINIMIZER BRACKET: DX 3.24092e-05 3.60102e-06 DU -0.0513786 0.000104824 DUDX -3038.94 -134.632 187.988 LINE MINIMIZER REDUCING GRADIENT FROM 34284.5 TO 34.2845 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 1468.8136 1765.3932 3048.6014 147.4195 -39.7478 -869.8506 0.0000 9155.8354 0.0000 14676.4648 0.0000 14676.4648 14676.4648 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012836 DU 0 45.0901 DUDX -34284.5 -34284.5 102157 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 1459.7895 1773.0528 3004.3454 142.4856 -39.7523 -856.5389 0.0000 9142.7261 0.0000 14626.1081 0.0000 14626.1081 14626.1081 0.0000 LINE MINIMIZER BRACKET: DX 0.000317002 0.0009666 DU -5.26663 50.3568 DUDX -34284.5 839.723 102157 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 1459.6916 1773.4325 3004.1300 142.4148 -39.7524 -856.0773 0.0000 9142.2970 0.0000 14626.1362 0.0000 14626.1362 14626.1362 0.0000 LINE MINIMIZER BRACKET: DX 3.17002e-05 0.0009666 DU -0.0281035 50.3568 DUDX -2615.31 839.723 102157 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 1459.7645 1773.1444 3004.2855 142.4678 -39.7523 -856.4268 0.0000 9142.6217 0.0000 14626.1048 0.0000 14626.1048 14626.1048 0.0000 LINE MINIMIZER BRACKET: DX 2.39901e-05 7.7101e-06 DU -0.0313553 0.0032518 DUDX -2615.31 0.381906 839.723 LINE MINIMIZER REDUCING GRADIENT FROM 33147.5 TO 33.1475 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 1473.1478 1765.9172 3039.6283 144.8367 -39.7500 -877.5955 0.0000 9159.8111 0.0000 14665.9956 0.0000 14665.9956 14665.9956 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130106 DU 0 39.8908 DUDX -33147.5 -33147.5 95105.7 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 1460.8557 1770.0036 3002.5038 142.2206 -39.7523 -862.4681 0.0000 9147.0781 0.0000 14620.4413 0.0000 14620.4413 14620.4413 0.0000 LINE MINIMIZER BRACKET: DX 0.000337943 0.000963114 DU -5.66352 45.5543 DUDX -33147.5 -288.455 95105.7 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 1461.4725 1769.2711 3003.3871 142.2605 -39.7522 -864.1198 0.0000 9148.3492 0.0000 14620.8683 0.0000 14620.8683 14620.8683 0.0000 LINE MINIMIZER BRACKET: DX 0.000337943 9.63114e-05 DU -5.66352 0.427021 DUDX -33147.5 -288.455 9161.48 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 1460.9112 1769.9272 3002.5642 142.2224 -39.7523 -862.6347 0.0000 9147.2052 0.0000 14620.4431 0.0000 14620.4431 14620.4431 0.0000 LINE MINIMIZER BRACKET: DX 0.000337943 9.63114e-06 DU -5.66352 0.00177569 DUDX -33147.5 -288.455 654.95 PRESSURE: 590 0 0 0 0 0 0 0 0 0 GPRESSURE: 590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 590 1460.8725 1769.9802 3002.5216 142.2211 -39.7523 -862.5190 0.0000 9147.1169 0.0000 14620.4409 0.0000 14620.4409 14620.4409 0.0000 LINE MINIMIZER BRACKET: DX 2.93783e-06 6.69331e-06 DU -0.00037738 0.00215307 DUDX -288.455 -0.723061 654.95 LINE MINIMIZER REDUCING GRADIENT FROM 30863 TO 30.863 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 1463.7963 1764.7406 3037.9778 143.3513 -39.7685 -876.3940 0.0000 9164.0243 0.0000 14657.7279 0.0000 14657.7279 14657.7279 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137605 DU 0 37.287 DUDX -30863 -30863 83778.9 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 1459.6346 1767.4074 3001.0913 141.6873 -39.7572 -866.8044 0.0000 9151.6098 0.0000 14614.8688 0.0000 14614.8688 14614.8688 0.0000 LINE MINIMIZER BRACKET: DX 0.000366363 0.00100968 DU -5.57213 42.8591 DUDX -30863 378.09 83778.9 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 1459.6929 1767.6263 3000.8708 141.7133 -39.7568 -866.3951 0.0000 9151.1602 0.0000 14614.9118 0.0000 14614.9118 14614.9118 0.0000 LINE MINIMIZER BRACKET: DX 3.66363e-05 0.00100968 DU -0.0429906 42.8591 DUDX -2727.15 378.09 83778.9 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 1459.6409 1767.4336 3001.0602 141.6901 -39.7572 -866.7547 0.0000 9151.5550 0.0000 14614.8679 0.0000 14614.8679 14614.8679 0.0000 LINE MINIMIZER BRACKET: DX 3.21724e-05 4.46393e-06 DU -0.0438425 0.000851899 DUDX -2727.15 -0.0162154 378.09 LINE MINIMIZER REDUCING GRADIENT FROM 29994.1 TO 29.9941 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 1467.1073 1761.8056 3035.2682 145.4375 -39.7270 -887.1180 0.0000 9168.1820 0.0000 14650.9557 0.0000 14650.9557 14650.9557 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139518 DU 0 36.0878 DUDX -29994.1 -29994.1 80381.8 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 1459.9631 1764.8511 2998.8308 141.9508 -39.7498 -872.5301 0.0000 9156.0105 0.0000 14609.3264 0.0000 14609.3264 14609.3264 0.0000 LINE MINIMIZER BRACKET: DX 0.000374571 0.00102061 DU -5.54151 41.6293 DUDX -29994.1 355.781 80381.8 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 1459.8755 1765.0741 2998.6693 141.8995 -39.7505 -871.9628 0.0000 9155.5646 0.0000 14609.3696 0.0000 14609.3696 14609.3696 0.0000 LINE MINIMIZER BRACKET: DX 3.74571e-05 0.00102061 DU -0.0431791 41.6293 DUDX -2664.66 355.781 80381.8 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 1459.9521 1764.8770 2998.8073 141.9444 -39.7498 -872.4633 0.0000 9155.9579 0.0000 14609.3256 0.0000 14609.3256 14609.3256 0.0000 LINE MINIMIZER BRACKET: DX 3.30401e-05 4.41702e-06 DU -0.0439691 0.000790002 DUDX -2664.66 -0.186795 355.781 LINE MINIMIZER REDUCING GRADIENT FROM 36166.2 TO 36.1662 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 1470.3592 1761.5355 3028.8448 143.5273 -39.7325 -894.4101 0.0000 9172.4278 0.0000 14642.5521 0.0000 14642.5521 14642.5521 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114445 DU 0 33.2264 DUDX -36166.2 -36166.2 94198.5 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.02391 s/step 0.276736 days/ns 81.9492 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 1460.8905 1762.7348 2996.5562 141.5241 -39.7458 -878.9239 0.0000 9160.5172 0.0000 14603.5531 0.0000 14603.5531 14603.5531 0.0000 LINE MINIMIZER BRACKET: DX 0.000317416 0.000827032 DU -5.77255 38.999 DUDX -36166.2 -127.915 94198.5 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 1461.3796 1762.3299 2997.2984 141.5238 -39.7446 -880.5600 0.0000 9161.7062 0.0000 14603.9334 0.0000 14603.9334 14603.9334 0.0000 LINE MINIMIZER BRACKET: DX 0.000317416 8.27032e-05 DU -5.77255 0.380309 DUDX -36166.2 -127.915 9327.49 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 1460.9348 1762.6914 2996.6056 141.5221 -39.7457 -879.0884 0.0000 9160.6360 0.0000 14603.5559 0.0000 14603.5559 14603.5559 0.0000 LINE MINIMIZER BRACKET: DX 0.000317416 8.27032e-06 DU -5.77255 0.00284166 DUDX -36166.2 -127.915 816.891 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 1460.8964 1762.7288 2996.5626 141.5238 -39.7458 -878.9462 0.0000 9160.5333 0.0000 14603.5530 0.0000 14603.5530 14603.5530 0.0000 LINE MINIMIZER BRACKET: DX 1.12181e-06 7.14851e-06 DU -6.61973e-05 0.00290786 DUDX -127.915 0.231148 816.891 LINE MINIMIZER REDUCING GRADIENT FROM 32211.1 TO 32.2111 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 1462.7476 1755.0082 3038.6305 143.3733 -39.7444 -893.4018 0.0000 9176.9320 0.0000 14643.5455 0.0000 14643.5455 14643.5455 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012725 DU 0 39.9924 DUDX -32211.1 -32211.1 93871 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 1459.7152 1759.6721 2996.1227 141.1340 -39.7461 -883.1370 0.0000 9164.6752 0.0000 14598.4362 0.0000 14598.4362 14598.4362 0.0000 LINE MINIMIZER BRACKET: DX 0.000322039 0.000950463 DU -5.11687 45.1093 DUDX -32211.1 363.891 93871 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 1459.7833 1759.9443 2995.8216 141.1469 -39.7461 -882.7341 0.0000 9164.2607 0.0000 14598.4766 0.0000 14598.4766 14598.4766 0.0000 LINE MINIMIZER BRACKET: DX 3.22039e-05 0.000950463 DU -0.0403993 45.1093 DUDX -2874.43 363.891 93871 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 1459.7223 1759.7023 2996.0850 141.1352 -39.7461 -883.0919 0.0000 9164.6286 0.0000 14598.4355 0.0000 14598.4355 14598.4355 0.0000 LINE MINIMIZER BRACKET: DX 2.85834e-05 3.62052e-06 DU -0.0410801 0.000680881 DUDX -2874.43 0.0503159 363.891 LINE MINIMIZER REDUCING GRADIENT FROM 28009.8 TO 28.0098 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 1464.6390 1753.2290 3032.2706 143.7114 -39.6854 -900.7076 0.0000 9181.0809 0.0000 14634.5380 0.0000 14634.5380 14634.5380 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145206 DU 0 36.1025 DUDX -28009.8 -28009.8 77193 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 1458.9327 1756.8447 2995.0411 141.0081 -39.7306 -888.0291 0.0000 9168.9778 0.0000 14593.0446 0.0000 14593.0446 14593.0446 0.0000 LINE MINIMIZER BRACKET: DX 0.000384621 0.00106744 DU -5.39089 41.4934 DUDX -28009.8 33.824 77193 PRESSURE: 610 0 0 0 0 0 0 0 0 0 GPRESSURE: 610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 610 1458.9438 1757.0933 2994.7997 140.9945 -39.7322 -887.5442 0.0000 9168.5426 0.0000 14593.0975 0.0000 14593.0975 14593.0975 0.0000 LINE MINIMIZER BRACKET: DX 3.84621e-05 0.00106744 DU -0.0528762 41.4934 DUDX -2783.12 33.824 77193 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 1458.9331 1756.8692 2995.0135 141.0065 -39.7308 -887.9807 0.0000 9168.9342 0.0000 14593.0450 0.0000 14593.0450 14593.0450 0.0000 LINE MINIMIZER BRACKET: DX 3.84621e-06 0.00106744 DU -0.000408594 41.4934 DUDX -247.935 33.824 77193 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 1458.9327 1756.8476 2995.0377 141.0079 -39.7307 -888.0233 0.0000 9168.9725 0.0000 14593.0446 0.0000 14593.0446 14593.0446 0.0000 LINE MINIMIZER BRACKET: DX 3.38177e-06 4.64432e-07 DU -0.000435878 2.72835e-05 DUDX -247.935 -0.199273 33.824 LINE MINIMIZER REDUCING GRADIENT FROM 30512 TO 30.512 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 1468.0981 1751.9904 3028.6882 145.3213 -39.6642 -908.5909 0.0000 9185.5500 0.0000 14631.3929 0.0000 14631.3929 14631.3929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132797 DU 0 38.3483 DUDX -30512 -30512 87560.2 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 1459.2917 1754.4200 2992.9746 141.3116 -39.7143 -893.6392 0.0000 9173.2223 0.0000 14587.8668 0.0000 14587.8668 14587.8668 0.0000 LINE MINIMIZER BRACKET: DX 0.00034113 0.000986839 DU -5.17775 43.5261 DUDX -30512 150.293 87560.2 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 1459.1938 1754.6262 2992.8446 141.2562 -39.7160 -893.0879 0.0000 9172.7970 0.0000 14587.9139 0.0000 14587.9139 14587.9139 0.0000 LINE MINIMIZER BRACKET: DX 3.4113e-05 0.000986839 DU -0.0471122 43.5261 DUDX -2913.45 150.293 87560.2 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 1459.2813 1754.4403 2992.9583 141.3058 -39.7145 -893.5841 0.0000 9173.1798 0.0000 14587.8668 0.0000 14587.8668 14587.8668 0.0000 LINE MINIMIZER BRACKET: DX 3.4113e-06 0.000986839 DU -2.29861e-06 43.5261 DUDX -156.036 150.293 87560.2 LINE MINIMIZER REDUCING GRADIENT FROM 28975.7 TO 28.9757 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 1460.9522 1751.0358 3029.8743 145.0738 -39.6723 -907.5837 0.0000 9189.9126 0.0000 14629.5927 0.0000 14629.5927 14629.5927 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140448 DU 0 41.7259 DUDX -28975.7 -28975.7 86269 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 1457.9745 1752.4019 2991.1118 141.4190 -39.7048 -897.5145 0.0000 9177.3019 0.0000 14582.9898 0.0000 14582.9898 14582.9898 0.0000 LINE MINIMIZER BRACKET: DX 0.000346733 0.00105775 DU -4.87701 46.6029 DUDX -28975.7 700.103 86269 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 1458.0546 1752.5707 2990.9596 141.3831 -39.7058 -897.1354 0.0000 9176.8895 0.0000 14583.0163 0.0000 14583.0163 14583.0163 0.0000 LINE MINIMIZER BRACKET: DX 3.46733e-05 0.00105775 DU -0.0264974 46.6029 DUDX -2228.32 700.103 86269 PRESSURE: 620 0 0 0 0 0 0 0 0 0 GPRESSURE: 620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 620 1457.9926 1752.4415 2991.0687 141.4099 -39.7050 -897.4241 0.0000 9177.2033 0.0000 14582.9869 0.0000 14582.9869 14582.9869 0.0000 LINE MINIMIZER BRACKET: DX 2.63844e-05 8.28889e-06 DU -0.0294244 0.00292704 DUDX -2228.32 0.839752 700.103 LINE MINIMIZER REDUCING GRADIENT FROM 29611.8 TO 29.6118 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 1463.8141 1751.9108 3027.1848 142.3817 -39.6475 -913.8592 0.0000 9194.0753 0.0000 14625.8602 0.0000 14625.8602 14625.8602 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137023 DU 0 42.8733 DUDX -29611.8 -29611.8 92467.5 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 1457.2301 1751.0873 2988.9768 140.8139 -39.6918 -901.6992 0.0000 9181.2963 0.0000 14578.0134 0.0000 14578.0134 14578.0134 0.0000 LINE MINIMIZER BRACKET: DX 0.000333124 0.00103711 DU -4.97346 47.8467 DUDX -29611.8 -185.084 92467.5 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 1457.2782 1750.8267 2989.7394 140.7378 -39.6875 -902.9935 0.0000 9182.5717 0.0000 14578.4727 0.0000 14578.4727 14578.4727 0.0000 LINE MINIMIZER BRACKET: DX 0.000333124 0.000103711 DU -4.97346 0.459265 DUDX -29611.8 -185.084 9046.66 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 1457.2288 1751.0578 2989.0227 140.8040 -39.6913 -901.8294 0.0000 9181.4238 0.0000 14578.0163 0.0000 14578.0163 14578.0163 0.0000 LINE MINIMIZER BRACKET: DX 0.000333124 1.03711e-05 DU -4.97346 0.00287283 DUDX -29611.8 -185.084 736.77 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 1457.2297 1751.0813 2988.9854 140.8119 -39.6917 -901.7253 0.0000 9181.3218 0.0000 14578.0132 0.0000 14578.0132 14578.0132 0.0000 LINE MINIMIZER BRACKET: DX 2.07701e-06 8.29408e-06 DU -0.000175541 0.00304837 DUDX -185.084 -0.49008 736.77 LINE MINIMIZER REDUCING GRADIENT FROM 26735.6 TO 26.7356 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 1468.5564 1742.3110 3034.4302 145.4004 -39.6171 -920.9986 0.0000 9198.2584 0.0000 14628.3406 0.0000 14628.3406 14628.3406 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152627 DU 0 50.3273 DUDX -26735.6 -26735.6 90474.7 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 1457.8416 1747.8783 2987.9392 140.9439 -39.6756 -906.4751 0.0000 9185.1050 0.0000 14573.5572 0.0000 14573.5572 14573.5572 0.0000 LINE MINIMIZER BRACKET: DX 0.000341701 0.00118457 DU -4.45603 54.7834 DUDX -26735.6 591.529 90474.7 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 1457.7306 1748.1667 2987.7409 140.9074 -39.6773 -906.0115 0.0000 9184.7265 0.0000 14573.5834 0.0000 14573.5834 14573.5834 0.0000 LINE MINIMIZER BRACKET: DX 3.41701e-05 0.00118457 DU -0.0261487 54.7834 DUDX -2122.27 591.529 90474.7 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 1457.8164 1747.9405 2987.8903 140.9355 -39.6760 -906.3743 0.0000 9185.0225 0.0000 14573.5550 0.0000 14573.5550 14573.5550 0.0000 LINE MINIMIZER BRACKET: DX 2.67214e-05 7.44876e-06 DU -0.0283528 0.00220412 DUDX -2122.27 0.377357 591.529 LINE MINIMIZER REDUCING GRADIENT FROM 23712.5 TO 23.7125 PRESSURE: 630 0 0 0 0 0 0 0 0 0 GPRESSURE: 630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 630 1464.8739 1738.9171 3039.8739 144.4965 -39.6074 -920.4590 0.0000 9202.0006 0.0000 14630.0956 0.0000 14630.0956 14630.0956 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173745 DU 0 56.5406 DUDX -23712.5 -23712.5 88720.3 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 1457.3284 1744.8491 2987.2655 140.6937 -39.6622 -909.8576 0.0000 9188.5923 0.0000 14569.2092 0.0000 14569.2092 14569.2092 0.0000 LINE MINIMIZER BRACKET: DX 0.000366184 0.00137126 DU -4.34581 60.8864 DUDX -23712.5 -14.4751 88720.3 LINE MINIMIZER REDUCING GRADIENT FROM 26608 TO 26.608 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 1470.0916 1741.2632 3036.4905 143.0367 -39.5889 -927.9836 0.0000 9205.6936 0.0000 14629.0033 0.0000 14629.0033 14629.0033 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015685 DU 0 59.7941 DUDX -26608 -26608 104578 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 1457.7385 1742.7609 2985.3971 140.3336 -39.6479 -913.8837 0.0000 9192.0986 0.0000 14564.7970 0.0000 14564.7970 14564.7970 0.0000 LINE MINIMIZER BRACKET: DX 0.000322374 0.00124612 DU -4.41225 64.2063 DUDX -26608 -647.679 104578 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 1458.2042 1742.1410 2986.2837 140.3086 -39.6423 -915.3982 0.0000 9193.4551 0.0000 14565.3520 0.0000 14565.3520 14565.3520 0.0000 LINE MINIMIZER BRACKET: DX 0.000322374 0.000124612 DU -4.41225 0.555077 DUDX -26608 -647.679 9573.12 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 1457.7774 1742.6942 2985.4449 140.3282 -39.6474 -914.0362 0.0000 9192.2342 0.0000 14564.7952 0.0000 14564.7952 14564.7952 0.0000 LINE MINIMIZER BRACKET: DX 1.24612e-05 0.000112151 DU -0.00175773 0.556835 DUDX -647.679 370.039 9573.12 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 1457.7631 1742.7182 2985.4265 140.3300 -39.6476 -913.9810 0.0000 9192.1851 0.0000 14564.7944 0.0000 14564.7944 14564.7944 0.0000 LINE MINIMIZER BRACKET: DX 7.95018e-06 4.51103e-06 DU -0.00258232 0.000824589 DUDX -647.679 1.50562 370.039 LINE MINIMIZER REDUCING GRADIENT FROM 26020 TO 26.02 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 1468.5353 1733.8121 3037.6006 147.4628 -39.5772 -930.6514 0.0000 9209.2687 0.0000 14626.4509 0.0000 14626.4509 14626.4509 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160596 DU 0 61.6566 DUDX -26020 -26020 100972 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 1458.1321 1739.7230 2983.7523 140.8484 -39.6341 -917.7921 0.0000 9195.6268 0.0000 14560.6563 0.0000 14560.6563 14560.6563 0.0000 LINE MINIMIZER BRACKET: DX 0.000324373 0.00128159 DU -4.13802 65.7946 DUDX -26020 457.022 100972 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 1458.0541 1739.9955 2983.6332 140.7756 -39.6355 -917.4211 0.0000 9195.2825 0.0000 14560.6842 0.0000 14560.6842 14560.6842 0.0000 LINE MINIMIZER BRACKET: DX 3.24373e-05 0.00128159 DU -0.027877 65.7946 DUDX -2176.74 457.022 100972 PRESSURE: 640 0 0 0 0 0 0 0 0 0 GPRESSURE: 640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 640 1458.1179 1739.7698 2983.7271 140.8355 -39.6344 -917.7279 0.0000 9195.5671 0.0000 14560.6551 0.0000 14560.6551 14560.6551 0.0000 LINE MINIMIZER BRACKET: DX 2.68068e-05 5.63058e-06 DU -0.0291712 0.00129418 DUDX -2176.74 0.0896212 457.022 LINE MINIMIZER REDUCING GRADIENT FROM 23536.5 TO 23.5365 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 1465.0833 1734.8592 3029.8981 141.9797 -39.5712 -928.8139 0.0000 9212.5916 0.0000 14616.0269 0.0000 14616.0269 14616.0269 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176388 DU 0 55.3718 DUDX -23536.5 -23536.5 85831.3 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 1457.1632 1737.4613 2982.5319 140.1907 -39.6216 -920.7111 0.0000 9199.2050 0.0000 14556.2195 0.0000 14556.2195 14556.2195 0.0000 LINE MINIMIZER BRACKET: DX 0.000377906 0.00138598 DU -4.43551 59.8073 DUDX -23536.5 71.3979 85831.3 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 1457.1987 1737.6614 2982.3777 140.2332 -39.6229 -920.4277 0.0000 9198.8410 0.0000 14556.2615 0.0000 14556.2615 14556.2615 0.0000 LINE MINIMIZER BRACKET: DX 3.77906e-05 0.00138598 DU -0.0419595 59.8073 DUDX -2290.98 71.3979 85831.3 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 1457.1662 1737.4810 2982.5138 140.1947 -39.6217 -920.6829 0.0000 9199.1686 0.0000 14556.2197 0.0000 14556.2197 14556.2197 0.0000 LINE MINIMIZER BRACKET: DX 3.77906e-06 0.00138598 DU -0.000174475 59.8073 DUDX -164.836 71.3979 85831.3 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 1457.1641 1737.4673 2982.5264 140.1919 -39.6216 -920.7025 0.0000 9199.1940 0.0000 14556.2195 0.0000 14556.2195 14556.2195 0.0000 LINE MINIMIZER BRACKET: DX 2.63156e-06 1.1475e-06 DU -0.00018881 1.43344e-05 DUDX -164.836 -0.333982 71.3979 LINE MINIMIZER REDUCING GRADIENT FROM 22965.5 TO 22.9655 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 1471.3730 1732.7783 3035.1413 142.0845 -39.5509 -939.9240 0.0000 9216.2859 0.0000 14618.1881 0.0000 14618.1881 14618.1881 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179347 DU 0 61.9686 DUDX -22965.5 -22965.5 92217.4 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 1457.9901 1735.3638 2981.0496 139.5747 -39.6083 -924.8913 0.0000 9202.5972 0.0000 14552.0758 0.0000 14552.0758 14552.0758 0.0000 LINE MINIMIZER BRACKET: DX 0.000358044 0.00143542 DU -4.14376 66.1124 DUDX -22965.5 -144.649 92217.4 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 1458.6024 1734.6839 2982.1231 139.4673 -39.6028 -926.5213 0.0000 9203.9628 0.0000 14552.7154 0.0000 14552.7154 14552.7154 0.0000 LINE MINIMIZER BRACKET: DX 0.000358044 0.000143542 DU -4.14376 0.639661 DUDX -22965.5 -144.649 9062.13 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 1458.0441 1735.2916 2981.1138 139.5603 -39.6077 -925.0556 0.0000 9202.7338 0.0000 14552.0803 0.0000 14552.0803 14552.0803 0.0000 LINE MINIMIZER BRACKET: DX 0.000358044 1.43542e-05 DU -4.14376 0.00454718 DUDX -22965.5 -144.649 774.716 PRESSURE: 650 0 0 0 0 0 0 0 0 0 GPRESSURE: 650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 650 1457.9984 1735.3524 2981.0590 139.5724 -39.6082 -924.9171 0.0000 9202.6186 0.0000 14552.0756 0.0000 14552.0756 14552.0756 0.0000 LINE MINIMIZER BRACKET: DX 2.24987e-06 1.21044e-05 DU -0.000143897 0.00469107 DUDX -144.649 -0.569904 774.716 LINE MINIMIZER REDUCING GRADIENT FROM 24412.7 TO 24.4127 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 1465.5982 1727.5901 3034.4477 144.0622 -39.5642 -939.8385 0.0000 9219.8143 0.0000 14612.1097 0.0000 14612.1097 14612.1097 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167305 DU 0 60.0341 DUDX -24412.7 -24412.7 93947.1 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 1457.8310 1732.6504 2979.7061 139.6242 -39.6000 -928.2324 0.0000 9206.0906 0.0000 14548.0699 0.0000 14548.0699 14548.0699 0.0000 LINE MINIMIZER BRACKET: DX 0.000338696 0.00133436 DU -4.00573 64.0398 DUDX -24412.7 651.97 93947.1 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 1457.8089 1732.8951 2979.5519 139.5991 -39.6009 -927.9076 0.0000 9205.7431 0.0000 14548.0897 0.0000 14548.0897 14548.0897 0.0000 LINE MINIMIZER BRACKET: DX 3.38696e-05 0.00133436 DU -0.0198194 64.0398 DUDX -1826.03 651.97 93947.1 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 1457.8244 1732.7143 2979.6593 139.6171 -39.6003 -928.1470 0.0000 9205.9991 0.0000 14548.0670 0.0000 14548.0670 14548.0670 0.0000 LINE MINIMIZER BRACKET: DX 2.4945e-05 8.92462e-06 DU -0.0227096 0.00289022 DUDX -1826.03 -0.389818 651.97 LINE MINIMIZER REDUCING GRADIENT FROM 26619.9 TO 26.6199 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 1459.8940 1729.4846 3018.4089 140.7710 -39.5643 -937.1008 0.0000 9223.3137 0.0000 14595.2071 0.0000 14595.2071 14595.2071 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152224 DU 0 47.1401 DUDX -26619.9 -26619.9 89312.4 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 1456.0718 1730.6976 2977.7802 139.1020 -39.5928 -930.7390 0.0000 9209.9908 0.0000 14543.3104 0.0000 14543.3104 14543.3104 0.0000 LINE MINIMIZER BRACKET: DX 0.000351827 0.00117041 DU -4.75658 51.8967 DUDX -26619.9 -335.14 89312.4 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 1455.7851 1730.1963 2978.5766 139.0329 -39.5902 -931.5319 0.0000 9211.3200 0.0000 14543.7887 0.0000 14543.7887 14543.7887 0.0000 LINE MINIMIZER BRACKET: DX 0.000351827 0.000117041 DU -4.75658 0.478323 DUDX -26619.9 -335.14 8516.17 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 1456.0365 1730.6436 2977.8276 139.0927 -39.5926 -930.8199 0.0000 9210.1237 0.0000 14543.3117 0.0000 14543.3117 14543.3117 0.0000 LINE MINIMIZER BRACKET: DX 0.000351827 1.17041e-05 DU -4.75658 0.0012474 DUDX -26619.9 -335.14 547.773 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 1456.0583 1730.6770 2977.7973 139.0984 -39.5927 -930.7698 0.0000 9210.0412 0.0000 14543.3097 0.0000 14543.3097 14543.3097 0.0000 LINE MINIMIZER BRACKET: DX 4.44005e-06 7.26403e-06 DU -0.000743719 0.00199112 DUDX -335.14 -0.261199 547.773 LINE MINIMIZER REDUCING GRADIENT FROM 25452.8 TO 25.4528 PRESSURE: 660 0 0 0 0 0 0 0 0 0 GPRESSURE: 660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 660 1467.3179 1721.4570 3020.7536 143.6191 -39.5017 -948.7599 0.0000 9227.4522 0.0000 14592.3382 0.0000 14592.3382 14592.3382 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015804 DU 0 49.0285 DUDX -25452.8 -25452.8 87123.9 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 1456.5539 1727.3189 2976.5473 139.1712 -39.5730 -935.1806 0.0000 9213.9546 0.0000 14538.7921 0.0000 14538.7921 14538.7921 0.0000 LINE MINIMIZER BRACKET: DX 0.000356132 0.00122427 DU -4.51755 53.546 DUDX -25452.8 78.0004 87123.9 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 1456.4509 1727.6212 2976.3845 139.1391 -39.5750 -934.7489 0.0000 9213.5630 0.0000 14538.8348 0.0000 14538.8348 14538.8348 0.0000 LINE MINIMIZER BRACKET: DX 3.56132e-05 0.00122427 DU -0.0426577 53.546 DUDX -2473.38 78.0004 87123.9 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 1456.5430 1727.3488 2976.5281 139.1677 -39.5732 -935.1376 0.0000 9213.9154 0.0000 14538.7923 0.0000 14538.7923 14538.7923 0.0000 LINE MINIMIZER BRACKET: DX 3.56132e-06 0.00122427 DU -0.00018681 53.546 DUDX -177.113 78.0004 87123.9 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 1456.5506 1727.3278 2976.5415 139.1702 -39.5731 -935.1678 0.0000 9213.9429 0.0000 14538.7921 0.0000 14538.7921 14538.7921 0.0000 LINE MINIMIZER BRACKET: DX 2.49665e-06 1.06467e-06 DU -0.000214374 2.75642e-05 DUDX -177.113 1.73391 78.0004 LINE MINIMIZER REDUCING GRADIENT FROM 22163 TO 22.163 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 1463.0736 1719.1561 3028.8278 140.0488 -39.4836 -949.6873 0.0000 9231.3895 0.0000 14593.3249 0.0000 14593.3249 14593.3249 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00180402 DU 0 54.5328 DUDX -22163 -22163 80547 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 1455.9093 1724.3370 2976.3504 138.5560 -39.5549 -938.5120 0.0000 9217.6233 0.0000 14534.7091 0.0000 14534.7091 14534.7091 0.0000 LINE MINIMIZER BRACKET: DX 0.000381576 0.00142245 DU -4.08297 58.6157 DUDX -22163 648.099 80547 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 1455.9249 1724.6059 2976.0849 138.5976 -39.5568 -938.1842 0.0000 9217.2550 0.0000 14534.7273 0.0000 14534.7273 14534.7273 0.0000 LINE MINIMIZER BRACKET: DX 3.81576e-05 0.00142245 DU -0.0181792 58.6157 DUDX -1602.69 648.099 80547 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 1455.9127 1724.4138 2976.2675 138.5676 -39.5555 -938.4177 0.0000 9217.5171 0.0000 14534.7056 0.0000 14534.7056 14534.7056 0.0000 LINE MINIMIZER BRACKET: DX 2.71619e-05 1.09957e-05 DU -0.0217436 0.00356433 DUDX -1602.69 0.144643 648.099 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 26540.9 TO 26.5409 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 1457.5771 1735.0809 3166.3012 151.4091 -39.6009 -933.9028 0.0000 9217.5418 0.0000 14754.4064 0.0000 14754.4064 14754.4064 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015379 DU 0 219.701 DUDX -26540.9 -26540.9 308679 PRESSURE: 670 0 0 0 0 0 0 0 0 0 GPRESSURE: 670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 670 1455.1838 1724.9166 2974.6593 138.5669 -39.5600 -938.1342 0.0000 9217.5192 0.0000 14533.1515 0.0000 14533.1515 14533.1515 0.0000 LINE MINIMIZER BRACKET: DX 0.00015379 0.00138411 DU -1.55406 221.255 DUDX -26540.9 6490.14 308679 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 1455.3106 1724.8081 2974.6243 138.5447 -39.5591 -938.1926 0.0000 9217.5188 0.0000 14533.0547 0.0000 14533.0547 14533.0547 0.0000 LINE MINIMIZER BRACKET: DX 0.000123718 3.00724e-05 DU -1.65089 0.0968271 DUDX -26540.9 -44.8645 6490.14 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 1455.2976 1724.8187 2974.6200 138.5464 -39.5592 -938.1868 0.0000 9217.5188 0.0000 14533.0555 0.0000 14533.0555 14533.0555 0.0000 LINE MINIMIZER BRACKET: DX 0.000123718 3.00724e-06 DU -1.65089 0.000858326 DUDX -26540.9 -44.8645 606.929 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 1455.3093 1724.8091 2974.6238 138.5448 -39.5591 -938.1920 0.0000 9217.5188 0.0000 14533.0547 0.0000 14533.0547 14533.0547 0.0000 LINE MINIMIZER BRACKET: DX 3.00724e-07 2.70652e-06 DU -3.82081e-06 0.000862146 DUDX -44.8645 20.2979 606.929 LINE MINIMIZER REDUCING GRADIENT FROM 4083.7 TO 4.0837 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 1535.2545 1757.2024 3088.2493 162.2268 -39.6573 -938.1769 0.0000 9217.6655 0.0000 14782.7643 0.0000 14782.7643 14782.7643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00785696 DU 0 249.71 DUDX -4083.7 -4083.7 67468 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 1454.8912 1724.8402 2973.8974 139.5098 -39.5689 -938.4220 0.0000 9217.5329 0.0000 14532.6806 0.0000 14532.6806 14532.6806 0.0000 LINE MINIMIZER BRACKET: DX 0.000785696 0.00707126 DU -0.374057 250.084 DUDX -4083.7 3128.4 67468 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 1454.8430 1724.7388 2973.8792 139.0526 -39.5647 -938.3286 0.0000 9217.5267 0.0000 14532.1470 0.0000 14532.1470 14532.1470 0.0000 LINE MINIMIZER BRACKET: DX 0.000444736 0.00034096 DU -0.907641 0.533584 DUDX -4083.7 0.887402 3128.4 LINE MINIMIZER REDUCING GRADIENT FROM 3973.65 TO 3.97365 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 1598.6442 1794.8302 3185.5917 154.0047 -39.5098 -947.5953 0.0000 9218.1656 0.0000 14964.1313 0.0000 14964.1313 14964.1313 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0103557 DU 0 431.984 DUDX -3973.65 -3973.65 86714.3 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 1456.7044 1724.5112 2975.2689 138.6208 -39.5590 -940.3309 0.0000 9217.5886 0.0000 14532.8040 0.0000 14532.8040 14532.8040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103557 DU 0 0.65696 DUDX -3973.65 -3973.65 5241.33 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 1455.3054 1724.4434 2973.9284 138.8133 -39.5622 -939.2216 0.0000 9217.5533 0.0000 14531.2600 0.0000 14531.2600 14531.2600 0.0000 LINE MINIMIZER BRACKET: DX 0.000446503 0.000589071 DU -0.88703 1.54399 DUDX -3973.65 0.345103 5241.33 LINE MINIMIZER REDUCING GRADIENT FROM 4242.04 TO 4.24204 PRESSURE: 680 0 0 0 0 0 0 0 0 0 GPRESSURE: 680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 680 1561.9829 1803.2616 3335.2981 182.3827 -39.5033 -925.5140 0.0000 9219.0324 0.0000 15136.9403 0.0000 15136.9403 15136.9403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.010615 DU 0 605.68 DUDX -4242.04 -4242.04 117179 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 1455.1655 1723.2829 2976.8646 139.4767 -39.5564 -939.5986 0.0000 9217.6980 0.0000 14533.3328 0.0000 14533.3328 14533.3328 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010615 DU 0 2.07275 DUDX -4242.04 -4242.04 8145.7 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 1454.9881 1723.8213 2974.0840 138.9476 -39.5602 -939.3943 0.0000 9217.6028 0.0000 14530.4893 0.0000 14530.4893 14530.4893 0.0000 LINE MINIMIZER BRACKET: DX 0.000363449 0.00069805 DU -0.77074 2.84349 DUDX -4242.04 0.481977 8145.7 LINE MINIMIZER REDUCING GRADIENT FROM 4190.32 TO 4.19032 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 1533.8183 1772.3014 3115.5636 159.7696 -39.5662 -944.2071 0.0000 9219.6290 0.0000 14817.3085 0.0000 14817.3085 14817.3085 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00849627 DU 0 286.819 DUDX -4190.32 -4190.32 71470.7 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 1455.3888 1723.4909 2974.2230 139.5209 -39.5610 -940.7065 0.0000 9217.8030 0.0000 14530.1591 0.0000 14530.1591 14530.1591 0.0000 LINE MINIMIZER BRACKET: DX 0.000849627 0.00764665 DU -0.330198 287.149 DUDX -4190.32 3414.1 71470.7 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 1455.0019 1723.4970 2973.7749 139.2222 -39.5607 -940.1404 0.0000 9217.7131 0.0000 14529.5081 0.0000 14529.5081 14529.5081 0.0000 LINE MINIMIZER BRACKET: DX 0.000468229 0.000381398 DU -0.981185 0.650987 DUDX -4190.32 -0.244968 3414.1 LINE MINIMIZER REDUCING GRADIENT FROM 4758.2 TO 4.7582 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 1492.1983 1750.2861 3062.2489 155.2210 -39.5492 -943.9242 0.0000 9219.9716 0.0000 14696.4523 0.0000 14696.4523 14696.4523 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00626878 DU 0 166.944 DUDX -4758.2 -4758.2 58040.6 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 1455.1393 1722.8016 2973.4839 139.7090 -39.5596 -941.0207 0.0000 9217.9371 0.0000 14528.4906 0.0000 14528.4906 14528.4906 0.0000 LINE MINIMIZER BRACKET: DX 0.000626878 0.0056419 DU -1.01749 167.962 DUDX -4758.2 1512.65 58040.6 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 1455.0332 1722.9007 2973.3689 139.5690 -39.5599 -940.8187 0.0000 9217.8830 0.0000 14528.3762 0.0000 14528.3762 14528.3762 0.0000 LINE MINIMIZER BRACKET: DX 0.000475679 0.000151199 DU -1.13183 0.114344 DUDX -4758.2 -0.183995 1512.65 LINE MINIMIZER REDUCING GRADIENT FROM 5284.32 TO 5.28432 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 1483.4535 1742.0705 3039.2667 146.8022 -39.5499 -939.0252 0.0000 9220.1026 0.0000 14653.1204 0.0000 14653.1204 14653.1204 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0049762 DU 0 124.744 DUDX -5284.32 -5284.32 55276.7 PRESSURE: 690 0 0 0 0 0 0 0 0 0 GPRESSURE: 690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 690 1454.5588 1722.1865 2973.5273 139.6158 -39.5591 -941.1716 0.0000 9218.1035 0.0000 14527.2613 0.0000 14527.2613 14527.2613 0.0000 LINE MINIMIZER BRACKET: DX 0.00049762 0.00447858 DU -1.11498 125.859 DUDX -5284.32 802.617 55276.7 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 1454.5793 1722.2472 2973.4241 139.6010 -39.5592 -941.1318 0.0000 9218.0744 0.0000 14527.2349 0.0000 14527.2349 14527.2349 0.0000 LINE MINIMIZER BRACKET: DX 0.000431999 6.56203e-05 DU -1.14132 0.0263417 DUDX -5284.32 0.119141 802.617 LINE MINIMIZER REDUCING GRADIENT FROM 5559.76 TO 5.55976 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 1484.4424 1739.8904 3035.0300 147.4351 -39.5471 -943.6227 0.0000 9220.0646 0.0000 14643.6925 0.0000 14643.6925 14643.6925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00426723 DU 0 116.458 DUDX -5559.76 -5559.76 60107.8 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 1454.8540 1722.0608 2972.8388 139.6935 -39.5581 -941.8977 0.0000 9218.2720 0.0000 14526.2632 0.0000 14526.2632 14526.2632 0.0000 LINE MINIMIZER BRACKET: DX 0.000426723 0.00384051 DU -0.971763 117.429 DUDX -5559.76 1005.97 60107.8 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 1454.7729 1722.0612 2972.8314 139.6693 -39.5583 -941.7879 0.0000 9218.2417 0.0000 14526.2303 0.0000 14526.2303 14526.2303 0.0000 LINE MINIMIZER BRACKET: DX 0.00036135 6.53732e-05 DU -1.00466 0.0328936 DUDX -5559.76 -0.176827 1005.97 LINE MINIMIZER REDUCING GRADIENT FROM 4554.62 TO 4.55462 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 1471.1965 1738.6805 3019.3848 142.8889 -39.5361 -937.4731 0.0000 9219.8031 0.0000 14614.9446 0.0000 14614.9446 14614.9446 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00455419 DU 0 88.7143 DUDX -4554.62 -4554.62 43612.1 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 1454.2026 1722.1840 2972.2852 139.4343 -39.5563 -941.7010 0.0000 9218.3966 0.0000 14525.2454 0.0000 14525.2454 14525.2454 0.0000 LINE MINIMIZER BRACKET: DX 0.000455419 0.00409877 DU -0.984835 89.6991 DUDX -4554.62 231.213 43612.1 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 1454.2376 1722.1564 2972.2882 139.4522 -39.5565 -941.7132 0.0000 9218.3811 0.0000 14525.2458 0.0000 14525.2458 14525.2458 0.0000 LINE MINIMIZER BRACKET: DX 4.55419e-05 0.00409877 DU -0.000373494 89.6991 DUDX -247.796 231.213 43612.1 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 1454.2189 1722.1702 2972.2852 139.4428 -39.5564 -941.7070 0.0000 9218.3891 0.0000 14525.2429 0.0000 14525.2429 14525.2429 0.0000 LINE MINIMIZER BRACKET: DX 2.3551e-05 2.19909e-05 DU -0.00292996 0.00255646 DUDX -247.796 -0.0987527 231.213 LINE MINIMIZER REDUCING GRADIENT FROM 5775.79 TO 5.77579 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 1468.9560 1723.9065 3002.1111 143.8095 -39.5374 -942.7422 0.0000 9219.7259 0.0000 14576.2293 0.0000 14576.2293 14576.2293 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00322505 DU 0 50.9865 DUDX -5775.79 -5775.79 37294.8 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0237275 s/step 0.274624 days/ns 82.1016 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 1454.4277 1721.0220 2972.0509 139.5872 -39.5541 -942.0973 0.0000 9218.5665 0.0000 14524.0029 0.0000 14524.0029 14524.0029 0.0000 LINE MINIMIZER BRACKET: DX 0.00043148 0.00279357 DU -1.24002 52.2265 DUDX -5775.79 25.38 37294.8 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 1454.3824 1721.1177 2972.0150 139.5666 -39.5543 -942.0618 0.0000 9218.5487 0.0000 14524.0143 0.0000 14524.0143 14524.0143 0.0000 LINE MINIMIZER BRACKET: DX 4.3148e-05 0.00279357 DU -0.0114002 52.2265 DUDX -554.07 25.38 37294.8 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 1454.4229 1721.0314 2972.0467 139.5851 -39.5541 -942.0938 0.0000 9218.5647 0.0000 14524.0028 0.0000 14524.0028 14524.0028 0.0000 LINE MINIMIZER BRACKET: DX 3.88332e-05 4.3148e-06 DU -0.0114077 7.44663e-06 DUDX -554.07 -32.5585 25.38 LINE MINIMIZER REDUCING GRADIENT FROM 6912.02 TO 6.91202 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 1466.8972 1722.1560 2998.3636 142.0061 -39.5159 -943.4607 0.0000 9219.8914 0.0000 14566.3376 0.0000 14566.3376 14566.3376 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00251188 DU 0 42.3348 DUDX -6912.02 -6912.02 40598.9 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 1454.7748 1719.9565 2971.8479 139.5161 -39.5488 -942.5626 0.0000 9218.7562 0.0000 14522.7400 0.0000 14522.7400 14522.7400 0.0000 LINE MINIMIZER BRACKET: DX 0.000365275 0.0021466 DU -1.2628 43.5976 DUDX -6912.02 -1.35893 40598.9 LINE MINIMIZER REDUCING GRADIENT FROM 5870.68 TO 5.87068 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 1462.7197 1720.3723 2997.8949 140.4838 -39.5070 -937.8169 0.0000 9220.1995 0.0000 14564.3464 0.0000 14564.3464 14564.3464 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00273058 DU 0 41.6063 DUDX -5870.68 -5870.68 36134.4 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 1454.3187 1718.9446 2971.8463 139.2957 -39.5431 -942.1806 0.0000 9218.9556 0.0000 14521.6372 0.0000 14521.6372 14521.6372 0.0000 LINE MINIMIZER BRACKET: DX 0.000379726 0.00235086 DU -1.10289 42.7092 DUDX -5870.68 55.5756 36134.4 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 1454.3417 1719.0303 2971.7926 139.3126 -39.5437 -942.2228 0.0000 9218.9356 0.0000 14521.6462 0.0000 14521.6462 14521.6462 0.0000 LINE MINIMIZER BRACKET: DX 3.79726e-05 0.00235086 DU -0.00908537 42.7092 DUDX -535.429 55.5756 36134.4 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 1454.3208 1718.9530 2971.8404 139.2973 -39.5432 -942.1849 0.0000 9218.9536 0.0000 14521.6370 0.0000 14521.6370 14521.6370 0.0000 LINE MINIMIZER BRACKET: DX 3.41753e-05 3.79726e-06 DU -0.0091959 0.000110533 DUDX -535.429 -3.50923 55.5756 LINE MINIMIZER REDUCING GRADIENT FROM 6181.96 TO 6.18196 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 1466.1778 1720.8454 2986.8676 139.7526 -39.5161 -943.2459 0.0000 9220.5684 0.0000 14551.4498 0.0000 14551.4498 14551.4498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00242769 DU 0 29.8127 DUDX -6181.96 -6181.96 30831.6 PRESSURE: 710 0 0 0 0 0 0 0 0 0 GPRESSURE: 710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 710 1454.7657 1718.2873 2971.1850 139.0242 -39.5388 -942.5707 0.0000 9219.2225 0.0000 14520.3752 0.0000 14520.3752 14520.3752 0.0000 LINE MINIMIZER BRACKET: DX 0.000406449 0.00202124 DU -1.26187 31.0746 DUDX -6181.96 -24.4805 30831.6 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 1455.2171 1718.1032 2971.3307 138.9408 -39.5366 -942.7314 0.0000 9219.3564 0.0000 14520.6803 0.0000 14520.6803 14520.6803 0.0000 LINE MINIMIZER BRACKET: DX 0.000406449 0.000202124 DU -1.26187 0.305101 DUDX -6181.96 -24.4805 3043.97 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 1454.8039 1718.2645 2971.1855 139.0143 -39.5386 -942.5877 0.0000 9219.2359 0.0000 14520.3778 0.0000 14520.3778 14520.3778 0.0000 LINE MINIMIZER BRACKET: DX 0.000406449 2.02124e-05 DU -1.26187 0.00261172 DUDX -6181.96 -24.4805 282.169 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 1454.7694 1718.2849 2971.1849 139.0232 -39.5388 -942.5724 0.0000 9219.2238 0.0000 14520.3751 0.0000 14520.3751 14520.3751 0.0000 LINE MINIMIZER BRACKET: DX 2.02124e-06 1.81912e-05 DU -5.57482e-05 0.00266747 DUDX -24.4805 6.18254 282.169 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 1454.7690 1718.2852 2971.1849 139.0233 -39.5388 -942.5722 0.0000 9219.2237 0.0000 14520.3751 0.0000 14520.3751 14520.3751 0.0000 LINE MINIMIZER BRACKET: DX 2.02124e-07 1.81912e-05 DU -3.2442e-05 0.00266747 DUDX 3.11622 6.18254 282.169 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 1454.7694 1718.2849 2971.1849 139.0232 -39.5388 -942.5724 0.0000 9219.2238 0.0000 14520.3751 0.0000 14520.3751 14520.3751 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5864.27 TO 5.86427 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 1462.8392 1719.8587 2980.9398 141.5130 -39.4954 -943.6165 0.0000 9220.9673 0.0000 14543.0062 0.0000 14543.0062 14543.0062 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00239547 DU 0 22.6311 DUDX -5864.27 -5864.27 24902.2 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 1454.7823 1717.7191 2970.2496 139.1689 -39.5306 -942.9251 0.0000 9219.5561 0.0000 14519.0203 0.0000 14519.0203 14519.0203 0.0000 LINE MINIMIZER BRACKET: DX 0.000458724 0.00193675 DU -1.35485 23.9859 DUDX -5864.27 -37.9209 24902.2 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 1455.0052 1717.6035 2970.2487 139.2774 -39.5272 -943.0523 0.0000 9219.6967 0.0000 14519.2519 0.0000 14519.2519 14519.2519 0.0000 LINE MINIMIZER BRACKET: DX 0.000458724 0.000193675 DU -1.35485 0.231687 DUDX -5864.27 -37.9209 2430.86 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 1454.7988 1717.7042 2970.2390 139.1785 -39.5303 -942.9384 0.0000 9219.5702 0.0000 14519.0219 0.0000 14519.0219 14519.0219 0.0000 LINE MINIMIZER BRACKET: DX 0.000458724 1.93675e-05 DU -1.35485 0.00165961 DUDX -5864.27 -37.9209 208.717 PRESSURE: 720 0 0 0 0 0 0 0 0 0 GPRESSURE: 720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 720 1454.7847 1717.7168 2970.2479 139.1703 -39.5306 -942.9272 0.0000 9219.5583 0.0000 14519.0202 0.0000 14519.0202 14519.0202 0.0000 LINE MINIMIZER BRACKET: DX 2.97073e-06 1.63967e-05 DU -4.3153e-05 0.00170276 DUDX -37.9209 -0.0930983 208.717 LINE MINIMIZER REDUCING GRADIENT FROM 6772.33 TO 6.77233 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 1457.0909 1717.7264 2980.5178 139.9119 -39.5010 -942.0396 0.0000 9221.3467 0.0000 14535.0533 0.0000 14535.0533 14535.0533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199335 DU 0 16.0331 DUDX -6772.33 -6772.33 22929.2 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 1454.1390 1717.0541 2969.6973 139.0545 -39.5240 -942.9143 0.0000 9219.9654 0.0000 14517.4721 0.0000 14517.4721 14517.4721 0.0000 LINE MINIMIZER BRACKET: DX 0.00045559 0.00153776 DU -1.54813 17.5812 DUDX -6772.33 -20.5599 22929.2 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 1454.0777 1716.9193 2969.8971 139.0536 -39.5218 -942.8846 0.0000 9220.1030 0.0000 14517.6445 0.0000 14517.6445 14517.6445 0.0000 LINE MINIMIZER BRACKET: DX 0.00045559 0.000153776 DU -1.54813 0.172394 DUDX -6772.33 -20.5599 2263.05 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 1454.1293 1717.0386 2969.7085 139.0536 -39.5238 -942.9119 0.0000 9219.9791 0.0000 14517.4735 0.0000 14517.4735 14517.4735 0.0000 LINE MINIMIZER BRACKET: DX 0.00045559 1.53776e-05 DU -1.54813 0.00141273 DUDX -6772.33 -20.5599 207.694 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 1454.1380 1717.0526 2969.6983 139.0544 -39.5240 -942.9141 0.0000 9219.9668 0.0000 14517.4721 0.0000 14517.4721 14517.4721 0.0000 LINE MINIMIZER BRACKET: DX 1.53776e-06 1.38399e-05 DU -3.01983e-06 0.00141575 DUDX -20.5599 2.26438 207.694 LINE MINIMIZER REDUCING GRADIENT FROM 9031.51 TO 9.03151 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 1457.2963 1714.2754 2971.5042 140.1468 -39.4785 -946.4657 0.0000 9221.7473 0.0000 14519.0257 0.0000 14519.0257 14519.0257 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146759 DU 0 1.55363 DUDX -9031.51 -9031.51 11180.9 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 1454.6141 1715.1651 2968.8619 139.3508 -39.5039 -944.7480 0.0000 9220.7613 0.0000 14514.5014 0.0000 14514.5014 14514.5014 0.0000 LINE MINIMIZER BRACKET: DX 0.000656809 0.000810784 DU -2.9707 4.52433 DUDX -9031.51 -9.12978 11180.9 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 1454.7781 1715.0045 2968.9429 139.4090 -39.5014 -944.9470 0.0000 9220.8597 0.0000 14514.5459 0.0000 14514.5459 14514.5459 0.0000 LINE MINIMIZER BRACKET: DX 0.000656809 8.10784e-05 DU -2.9707 0.0444992 DUDX -9031.51 -9.12978 1106.96 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 1454.6295 1715.1483 2968.8682 139.3564 -39.5036 -944.7682 0.0000 9220.7712 0.0000 14514.5018 0.0000 14514.5018 14514.5018 0.0000 LINE MINIMIZER BRACKET: DX 0.000656809 8.10784e-06 DU -2.9707 0.000378651 DUDX -9031.51 -9.12978 102.453 PRESSURE: 730 0 0 0 0 0 0 0 0 0 GPRESSURE: 730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 730 1454.6157 1715.1634 2968.8625 139.3514 -39.5039 -944.7501 0.0000 9220.7623 0.0000 14514.5014 0.0000 14514.5014 14514.5014 0.0000 LINE MINIMIZER BRACKET: DX 0.000656809 8.10784e-07 DU -2.9707 1.22188e-05 DUDX -9031.51 -9.12978 2.02825 LINE MINIMIZER REDUCING GRADIENT FROM 15937.7 TO 15.9377 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 1452.0096 1713.2856 2973.6505 139.2957 -39.4423 -943.4428 0.0000 9222.5131 0.0000 14517.8694 0.0000 14517.8694 14517.8694 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000976225 DU 0 3.368 DUDX -15937.7 -15937.7 22834.9 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 1452.8002 1713.8642 2968.1170 139.0547 -39.4788 -944.5325 0.0000 9221.4796 0.0000 14511.3044 0.0000 14511.3044 14511.3044 0.0000 LINE MINIMIZER BRACKET: DX 0.000401253 0.000574971 DU -3.19701 6.56501 DUDX -15937.7 1.44793 22834.9 LINE MINIMIZER REDUCING GRADIENT FROM 15850.4 TO 15.8504 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 1454.3338 1711.9182 2971.6139 139.0572 -39.4122 -948.4861 0.0000 9223.2325 0.0000 14512.2573 0.0000 14512.2573 14512.2573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000991509 DU 0 0.952886 DUDX -15850.4 -15850.4 17793.6 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 1452.5627 1712.3776 2967.6306 138.8292 -39.4477 -946.6580 0.0000 9222.3034 0.0000 14507.5978 0.0000 14507.5978 14507.5978 0.0000 LINE MINIMIZER BRACKET: DX 0.000467414 0.000524095 DU -3.70662 4.65951 DUDX -15850.4 -6.14291 17793.6 LINE MINIMIZER REDUCING GRADIENT FROM 17725.2 TO 17.7252 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 1451.7494 1711.9059 2972.4282 138.3392 -39.4065 -948.6925 0.0000 9224.1383 0.0000 14510.4620 0.0000 14510.4620 14510.4620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000911575 DU 0 2.86421 DUDX -17725.2 -17725.2 24026.9 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 1451.3650 1711.5752 2966.9228 138.3682 -39.4306 -947.7157 0.0000 9223.0800 0.0000 14504.1649 0.0000 14504.1649 14504.1649 0.0000 LINE MINIMIZER BRACKET: DX 0.000387158 0.000524417 DU -3.43287 6.29708 DUDX -17725.2 -4.889 24026.9 LINE MINIMIZER REDUCING GRADIENT FROM 16743.8 TO 16.7438 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 1452.3066 1710.6415 2968.8079 141.4032 -39.4037 -949.8621 0.0000 9225.0815 0.0000 14508.9749 0.0000 14508.9749 14508.9749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100665 DU 0 4.81004 DUDX -16743.8 -16743.8 26390 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 1450.6430 1710.5502 2964.7349 139.2289 -39.4205 -948.7133 0.0000 9223.8556 0.0000 14500.8789 0.0000 14500.8789 14500.8789 0.0000 LINE MINIMIZER BRACKET: DX 0.000391579 0.000615072 DU -3.28602 8.09607 DUDX -16743.8 -27.4887 26390 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 1450.6552 1710.4657 2964.7286 139.4010 -39.4189 -948.8512 0.0000 9223.9778 0.0000 14500.9581 0.0000 14500.9581 14500.9581 0.0000 LINE MINIMIZER BRACKET: DX 0.000391579 6.15072e-05 DU -3.28602 0.0792389 DUDX -16743.8 -27.4887 2604.89 PRESSURE: 740 0 0 0 0 0 0 0 0 0 GPRESSURE: 740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 740 1450.6427 1710.5408 2964.7301 139.2456 -39.4203 -948.7273 0.0000 9223.8678 0.0000 14500.8795 0.0000 14500.8795 14500.8795 0.0000 LINE MINIMIZER BRACKET: DX 0.000391579 6.15072e-06 DU -3.28602 0.000602359 DUDX -16743.8 -27.4887 235.665 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 1450.6430 1710.5492 2964.7343 139.2307 -39.4205 -948.7148 0.0000 9223.8569 0.0000 14500.8788 0.0000 14500.8788 14500.8788 0.0000 LINE MINIMIZER BRACKET: DX 6.74027e-07 5.47669e-06 DU -3.74475e-05 0.000639806 DUDX -27.4887 1.34812 235.665 LINE MINIMIZER REDUCING GRADIENT FROM 15254.7 TO 15.2547 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 1454.7384 1706.0931 2972.3429 140.7283 -39.3486 -952.3321 0.0000 9225.9603 0.0000 14508.1823 0.0000 14508.1823 14508.1823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001115 DU 0 7.30343 DUDX -15254.7 -15254.7 28449.9 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 1450.9400 1708.3185 2964.2013 139.4607 -39.3958 -950.2191 0.0000 9224.5897 0.0000 14497.8953 0.0000 14497.8953 14497.8953 0.0000 LINE MINIMIZER BRACKET: DX 0.000390029 0.000724975 DU -2.9835 10.2869 DUDX -15254.7 -32.5163 28449.9 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 1451.1297 1707.9835 2964.4796 139.5382 -39.3911 -950.4704 0.0000 9224.7263 0.0000 14497.9958 0.0000 14497.9958 14497.9958 0.0000 LINE MINIMIZER BRACKET: DX 0.000390029 7.24975e-05 DU -2.9835 0.100485 DUDX -15254.7 -32.5163 2804.74 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 1450.9571 1708.2839 2964.2238 139.4679 -39.3953 -950.2446 0.0000 9224.6034 0.0000 14497.8961 0.0000 14497.8961 14497.8961 0.0000 LINE MINIMIZER BRACKET: DX 0.000390029 7.24975e-06 DU -2.9835 0.000802374 DUDX -15254.7 -32.5163 251.099 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 1450.9419 1708.3145 2964.2038 139.4615 -39.3957 -950.2220 0.0000 9224.5913 0.0000 14497.8953 0.0000 14497.8953 14497.8953 0.0000 LINE MINIMIZER BRACKET: DX 8.2314e-07 6.42661e-06 DU -2.39991e-05 0.000826374 DUDX -32.5163 -0.315848 251.099 LINE MINIMIZER REDUCING GRADIENT FROM 15410.6 TO 15.4106 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 1450.1362 1701.9535 2973.4770 139.1471 -39.3217 -948.5824 0.0000 9226.7016 0.0000 14503.5112 0.0000 14503.5112 14503.5112 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110324 DU 0 5.6159 DUDX -15410.6 -15410.6 25423 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 1449.6564 1705.2982 2964.6402 139.0284 -39.3683 -949.9171 0.0000 9225.3813 0.0000 14494.7191 0.0000 14494.7191 14494.7191 0.0000 LINE MINIMIZER BRACKET: DX 0.000414655 0.000688588 DU -3.17621 8.79211 DUDX -15410.6 59.8794 25423 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 1449.7318 1705.5660 2964.4296 139.0545 -39.3711 -949.9644 0.0000 9225.3021 0.0000 14494.7485 0.0000 14494.7485 14494.7485 0.0000 LINE MINIMIZER BRACKET: DX 4.14655e-05 0.000688588 DU -0.0294044 8.79211 DUDX -1479.09 59.8794 25423 PRESSURE: 750 0 0 0 0 0 0 0 0 0 GPRESSURE: 750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 750 1449.6634 1705.3247 2964.6175 139.0308 -39.3686 -949.9220 0.0000 9225.3734 0.0000 14494.7192 0.0000 14494.7192 14494.7192 0.0000 LINE MINIMIZER BRACKET: DX 4.14655e-06 0.000688588 DU -5.34203e-05 8.79211 DUDX -93.9432 59.8794 25423 LINE MINIMIZER REDUCING GRADIENT FROM 18767.5 TO 18.7675 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 1451.5059 1700.5795 2967.9001 138.6585 -39.2911 -952.6061 0.0000 9227.4375 0.0000 14494.1843 0.0000 14494.1843 14494.1843 0.0000 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 1460.3626 1700.8549 2989.1380 140.2186 -39.2097 -953.8569 0.0000 9229.5288 0.0000 14527.0363 0.0000 14527.0363 14527.0363 0.0000 LINE MINIMIZER BRACKET: DX 0.000912398 0.000912398 DU -0.534888 32.852 DUDX -18767.5 17653.6 54413.6 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 1449.7510 1702.2513 2964.0718 138.5957 -39.3291 -951.4828 0.0000 9226.4353 0.0000 14490.2932 0.0000 14490.2932 14490.2932 0.0000 LINE MINIMIZER BRACKET: DX 0.000470862 0.000441536 DU -4.42593 3.89104 DUDX -18767.5 -15.6594 17653.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 22787.7 TO 22.7877 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 1465.6913 1706.4198 3172.3944 160.4531 -39.3255 -946.9070 0.0000 9226.1034 0.0000 14744.8295 0.0000 14744.8295 14744.8295 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213891 DU 0 254.536 DUDX -22787.7 -22787.7 255864 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 1448.8990 1701.4940 2963.1332 139.0943 -39.3286 -951.1676 0.0000 9226.4015 0.0000 14488.5259 0.0000 14488.5259 14488.5259 0.0000 LINE MINIMIZER BRACKET: DX 0.000213891 0.00192502 DU -1.76737 256.304 DUDX -22787.7 6226.49 255864 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 1449.0366 1701.6352 2962.9129 138.9557 -39.3287 -951.2379 0.0000 9226.4088 0.0000 14488.3825 0.0000 14488.3825 14488.3825 0.0000 LINE MINIMIZER BRACKET: DX 0.000167934 4.59574e-05 DU -1.91071 0.14334 DUDX -22787.7 10.4261 6226.49 LINE MINIMIZER REDUCING GRADIENT FROM 7854.63 TO 7.85463 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 1572.8568 1748.6585 3135.0732 157.6067 -39.3699 -945.9071 0.0000 9225.3512 0.0000 14854.2695 0.0000 14854.2695 14854.2695 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00616633 DU 0 365.887 DUDX -7854.63 -7854.63 129292 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 1448.5742 1701.5576 2962.3895 139.0389 -39.3327 -951.0128 0.0000 9226.3020 0.0000 14487.5166 0.0000 14487.5166 14487.5166 0.0000 LINE MINIMIZER BRACKET: DX 0.000616633 0.0055497 DU -0.865867 366.753 DUDX -7854.63 5077.59 129292 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 1448.4156 1701.4616 2962.1629 138.9617 -39.3311 -951.1091 0.0000 9226.3438 0.0000 14486.9053 0.0000 14486.9053 14486.9053 0.0000 LINE MINIMIZER BRACKET: DX 0.000375109 0.000241524 DU -1.47719 0.611322 DUDX -7854.63 -10.2145 5077.59 PRESSURE: 760 0 0 0 0 0 0 0 0 0 GPRESSURE: 760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 760 1448.4117 1701.4639 2962.1604 138.9669 -39.3313 -951.1000 0.0000 9226.3396 0.0000 14486.9112 0.0000 14486.9112 14486.9112 0.0000 LINE MINIMIZER BRACKET: DX 0.000375109 2.41524e-05 DU -1.47719 0.005857 DUDX -7854.63 -10.2145 497.219 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 1448.4150 1701.4618 2962.1624 138.9622 -39.3312 -951.1082 0.0000 9226.3433 0.0000 14486.9053 0.0000 14486.9053 14486.9053 0.0000 LINE MINIMIZER BRACKET: DX 2.41524e-06 2.17372e-05 DU -1.82395e-05 0.00587524 DUDX -10.2145 40.5156 497.219 LINE MINIMIZER REDUCING GRADIENT FROM 6799.65 TO 6.79965 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 1556.1348 1751.1089 3163.2611 156.8302 -39.3525 -949.6751 0.0000 9224.9068 0.0000 14863.2142 0.0000 14863.2142 14863.2142 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00727199 DU 0 376.309 DUDX -6799.65 -6799.65 109713 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 1449.2676 1700.4224 2962.3507 138.8490 -39.3332 -951.5109 0.0000 9226.1977 0.0000 14486.2433 0.0000 14486.2433 14486.2433 0.0000 LINE MINIMIZER BRACKET: DX 0.000727199 0.00654479 DU -0.66197 376.971 DUDX -6799.65 4977.61 109713 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 1448.6376 1700.6991 2961.7246 138.8453 -39.3323 -951.3554 0.0000 9226.2592 0.0000 14485.4782 0.0000 14485.4782 14485.4782 0.0000 LINE MINIMIZER BRACKET: DX 0.000419814 0.000307385 DU -1.42712 0.765153 DUDX -6799.65 0.39911 4977.61 LINE MINIMIZER REDUCING GRADIENT FROM 7308.46 TO 7.30846 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 1502.3233 1733.2155 3077.8315 146.0567 -39.2352 -945.9236 0.0000 9225.2087 0.0000 14699.4769 0.0000 14699.4769 14699.4769 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00537683 DU 0 213.999 DUDX -7308.46 -7308.46 86112.7 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 1448.2782 1699.7228 2962.2739 138.2533 -39.3227 -951.2414 0.0000 9226.1528 0.0000 14484.1168 0.0000 14484.1168 14484.1168 0.0000 LINE MINIMIZER BRACKET: DX 0.000537683 0.00483915 DU -1.36139 215.36 DUDX -7308.46 2238.01 86112.7 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 1448.2472 1699.8674 2961.9196 138.3652 -39.3249 -951.2768 0.0000 9226.1777 0.0000 14483.9755 0.0000 14483.9755 14483.9755 0.0000 LINE MINIMIZER BRACKET: DX 0.000411546 0.000126137 DU -1.50268 0.141297 DUDX -7308.46 2.00571 2238.01 LINE MINIMIZER REDUCING GRADIENT FROM 6920.77 TO 6.92077 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 1476.7428 1713.2206 3033.6373 143.2327 -39.2390 -944.2727 0.0000 9225.5606 0.0000 14608.8824 0.0000 14608.8824 14608.8824 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00441193 DU 0 124.907 DUDX -6920.77 -6920.77 63144.3 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 1447.6663 1698.8608 2961.9368 138.1633 -39.3164 -950.9314 0.0000 9226.1147 0.0000 14482.4941 0.0000 14482.4941 14482.4941 0.0000 LINE MINIMIZER BRACKET: DX 0.000441193 0.00397074 DU -1.48144 126.388 DUDX -6920.77 200.157 63144.3 PRESSURE: 770 0 0 0 0 0 0 0 0 0 GPRESSURE: 770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 770 1447.6902 1698.9380 2961.8619 138.1766 -39.3173 -950.9695 0.0000 9226.1210 0.0000 14482.5009 0.0000 14482.5009 14482.5009 0.0000 LINE MINIMIZER BRACKET: DX 4.41193e-05 0.00397074 DU -0.00683387 126.388 DUDX -510.591 200.157 63144.3 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 1447.6722 1698.8820 2961.9141 138.1669 -39.3167 -950.9422 0.0000 9226.1165 0.0000 14482.4928 0.0000 14482.4928 14482.4928 0.0000 LINE MINIMIZER BRACKET: DX 3.16834e-05 1.24359e-05 DU -0.00809667 0.0012628 DUDX -510.591 -0.151411 200.157 LINE MINIMIZER REDUCING GRADIENT FROM 7793.3 TO 7.7933 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 1464.9152 1708.2303 3007.4465 142.0779 -39.2634 -946.6101 0.0000 9225.6929 0.0000 14562.4893 0.0000 14562.4893 14562.4893 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00334035 DU 0 79.9965 DUDX -7793.3 -7793.3 55625 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 1447.2202 1698.0989 2961.5512 138.0192 -39.3103 -950.7454 0.0000 9226.0632 0.0000 14480.8970 0.0000 14480.8970 14480.8970 0.0000 LINE MINIMIZER BRACKET: DX 0.000410064 0.00293029 DU -1.59578 81.5923 DUDX -7793.3 10.2145 55625 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 1447.2330 1698.1529 2961.5124 138.0260 -39.3109 -950.7693 0.0000 9226.0685 0.0000 14480.9126 0.0000 14480.9126 14480.9126 0.0000 LINE MINIMIZER BRACKET: DX 4.10064e-05 0.00293029 DU -0.0155886 81.5923 DUDX -770.049 10.2145 55625 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 1447.2211 1698.1041 2961.5466 138.0198 -39.3103 -950.7479 0.0000 9226.0638 0.0000 14480.8972 0.0000 14480.8972 14480.8972 0.0000 LINE MINIMIZER BRACKET: DX 4.10064e-06 0.00293029 DU -0.000150065 81.5923 DUDX -67.8105 10.2145 55625 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 1447.2203 1698.0995 2961.5507 138.0192 -39.3103 -950.7457 0.0000 9226.0633 0.0000 14480.8970 0.0000 14480.8970 14480.8970 0.0000 LINE MINIMIZER BRACKET: DX 4.47403e-07 0.00293029 DU -1.16321e-05 81.5923 DUDX 1.70155 10.2145 55625 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 1447.2202 1698.0989 2961.5512 138.0192 -39.3103 -950.7454 0.0000 9226.0632 0.0000 14480.8970 0.0000 14480.8970 14480.8970 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 8104.8 TO 8.1048 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 1461.0495 1705.6518 2995.4891 144.6337 -39.2613 -949.3055 0.0000 9225.6553 0.0000 14543.9125 0.0000 14543.9125 14543.9125 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00290902 DU 0 63.0155 DUDX -8104.8 -8104.8 51556.1 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 1446.9248 1697.4108 2960.7423 138.3848 -39.3038 -950.8797 0.0000 9226.0064 0.0000 14479.2857 0.0000 14479.2857 14479.2857 0.0000 LINE MINIMIZER BRACKET: DX 0.000396028 0.00251299 DU -1.61132 64.6268 DUDX -8104.8 -30.1277 51556.1 PRESSURE: 780 0 0 0 0 0 0 0 0 0 GPRESSURE: 780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 780 1447.0933 1697.2547 2961.1101 138.7044 -39.2996 -950.9107 0.0000 9225.9706 0.0000 14479.9228 0.0000 14479.9228 14479.9228 0.0000 LINE MINIMIZER BRACKET: DX 0.000396028 0.000251299 DU -1.61132 0.637098 DUDX -8104.8 -30.1277 5101.73 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 1446.9292 1697.3854 2960.7482 138.4137 -39.3034 -950.8847 0.0000 9226.0029 0.0000 14479.2914 0.0000 14479.2914 14479.2914 0.0000 LINE MINIMIZER BRACKET: DX 0.000396028 2.51299e-05 DU -1.61132 0.00569497 DUDX -8104.8 -30.1277 482.765 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 1446.9251 1697.4082 2960.7426 138.3877 -39.3037 -950.8802 0.0000 9226.0061 0.0000 14479.2857 0.0000 14479.2857 14479.2857 0.0000 LINE MINIMIZER BRACKET: DX 2.51299e-06 2.26169e-05 DU -1.66062e-05 0.00571157 DUDX -30.1277 21.1586 482.765 LINE MINIMIZER REDUCING GRADIENT FROM 7913.44 TO 7.91344 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 1459.7860 1703.9335 2986.6500 137.4839 -39.2400 -947.6591 0.0000 9225.5505 0.0000 14526.5047 0.0000 14526.5047 14526.5047 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00280418 DU 0 47.219 DUDX -7913.44 -7913.44 41689.1 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 1446.5918 1696.5558 2960.6456 137.7917 -39.2938 -950.7176 0.0000 9225.9318 0.0000 14477.5053 0.0000 14477.5053 14477.5053 0.0000 LINE MINIMIZER BRACKET: DX 0.000448258 0.00235593 DU -1.78037 48.9994 DUDX -7913.44 -26.997 41689.1 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 1446.7805 1696.3970 2961.2370 137.5472 -39.2885 -950.5782 0.0000 9225.8929 0.0000 14477.9880 0.0000 14477.9880 14477.9880 0.0000 LINE MINIMIZER BRACKET: DX 0.000448258 0.000235593 DU -1.78037 0.482676 DUDX -7913.44 -26.997 4125.48 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 1446.5994 1696.5310 2960.6848 137.7651 -39.2932 -950.7053 0.0000 9225.9279 0.0000 14477.5096 0.0000 14477.5096 14477.5096 0.0000 LINE MINIMIZER BRACKET: DX 0.000448258 2.35593e-05 DU -1.78037 0.00426095 DUDX -7913.44 -26.997 388.009 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 1446.5925 1696.5532 2960.6494 137.7890 -39.2937 -950.7164 0.0000 9225.9314 0.0000 14477.5053 0.0000 14477.5053 14477.5053 0.0000 LINE MINIMIZER BRACKET: DX 2.35593e-06 2.12033e-05 DU -1.57231e-05 0.00427668 DUDX -26.997 14.5012 388.009 LINE MINIMIZER REDUCING GRADIENT FROM 6519.54 TO 6.51954 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 1463.5059 1702.8835 3005.1293 140.4758 -39.2432 -945.5968 0.0000 9225.4678 0.0000 14552.6224 0.0000 14552.6224 14552.6224 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00328513 DU 0 75.1171 DUDX -6519.54 -6519.54 52096.7 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 1446.3222 1695.9019 2960.3605 137.5860 -39.2882 -950.4392 0.0000 9225.8788 0.0000 14476.3219 0.0000 14476.3219 14476.3219 0.0000 LINE MINIMIZER BRACKET: DX 0.000364425 0.0029207 DU -1.18338 76.3004 DUDX -6519.54 23.9398 52096.7 PRESSURE: 790 0 0 0 0 0 0 0 0 0 GPRESSURE: 790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 790 1446.3252 1695.9518 2960.3303 137.6006 -39.2888 -950.4702 0.0000 9225.8840 0.0000 14476.3330 0.0000 14476.3330 14476.3330 0.0000 LINE MINIMIZER BRACKET: DX 3.64425e-05 0.0029207 DU -0.0110255 76.3004 DUDX -630.115 23.9398 52096.7 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 1446.3223 1695.9067 2960.3569 137.5874 -39.2883 -950.4424 0.0000 9225.8793 0.0000 14476.3219 0.0000 14476.3219 14476.3219 0.0000 LINE MINIMIZER BRACKET: DX 3.64425e-06 0.0029207 DU -1.80781e-05 76.3004 DUDX -41.4626 23.9398 52096.7 LINE MINIMIZER REDUCING GRADIENT FROM 5575.51 TO 5.57551 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 1469.9026 1701.0073 3000.7009 144.5629 -39.2488 -952.5545 0.0000 9225.5826 0.0000 14549.9530 0.0000 14549.9530 14549.9530 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00358527 DU 0 73.631 DUDX -5575.51 -5575.51 46338.1 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 1446.4223 1695.1896 2960.1473 137.8396 -39.2842 -950.8946 0.0000 9225.8465 0.0000 14475.2663 0.0000 14475.2663 14475.2663 0.0000 LINE MINIMIZER BRACKET: DX 0.000382759 0.00320251 DU -1.0556 74.6866 DUDX -5575.51 56.4926 46338.1 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 1446.3863 1695.2477 2960.1187 137.8090 -39.2846 -950.8518 0.0000 9225.8498 0.0000 14475.2750 0.0000 14475.2750 14475.2750 0.0000 LINE MINIMIZER BRACKET: DX 3.82759e-05 0.00320251 DU -0.00861602 74.6866 DUDX -505.785 56.4926 46338.1 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 1446.4184 1695.1953 2960.1439 137.8365 -39.2843 -950.8903 0.0000 9225.8468 0.0000 14475.2663 0.0000 14475.2663 14475.2663 0.0000 LINE MINIMIZER BRACKET: DX 3.44365e-05 3.83938e-06 DU -0.0086987 8.26789e-05 DUDX -505.785 0.101622 56.4926 LINE MINIMIZER REDUCING GRADIENT FROM 5169.64 TO 5.16964 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 1459.3559 1699.8300 2988.7625 142.7459 -39.2586 -949.9625 0.0000 9225.8894 0.0000 14527.3625 0.0000 14527.3625 14527.3625 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00344705 DU 0 52.0962 DUDX -5169.64 -5169.64 35355.7 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 1446.1613 1694.5337 2959.8293 138.0437 -39.2811 -951.0043 0.0000 9225.8510 0.0000 14474.1336 0.0000 14474.1336 14474.1336 0.0000 LINE MINIMIZER BRACKET: DX 0.000439285 0.00300776 DU -1.13266 53.2289 DUDX -5169.64 11.5255 35355.7 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 1446.1620 1694.5834 2959.8085 138.0174 -39.2815 -950.9960 0.0000 9225.8506 0.0000 14474.1444 0.0000 14474.1444 14474.1444 0.0000 LINE MINIMIZER BRACKET: DX 4.39285e-05 0.00300776 DU -0.0108315 53.2289 DUDX -506.259 11.5255 35355.7 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 1446.1612 1694.5385 2959.8267 138.0410 -39.2812 -951.0035 0.0000 9225.8509 0.0000 14474.1336 0.0000 14474.1336 14474.1336 0.0000 LINE MINIMIZER BRACKET: DX 4.39285e-06 0.00300776 DU -2.4037e-05 53.2289 DUDX -40.2497 11.5255 35355.7 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0236439 s/step 0.273657 days/ns 82.1016 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 1446.1613 1694.5354 2959.8284 138.0427 -39.2812 -951.0041 0.0000 9225.8510 0.0000 14474.1336 0.0000 14474.1336 14474.1336 0.0000 LINE MINIMIZER BRACKET: DX 2.90351e-06 1.48935e-06 DU -2.72705e-05 3.23347e-06 DUDX -40.2497 -6.02818 11.5255 LINE MINIMIZER REDUCING GRADIENT FROM 5506.73 TO 5.50673 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 1457.0143 1697.2102 2987.5425 139.9476 -39.2182 -950.3851 0.0000 9226.2542 0.0000 14518.3654 0.0000 14518.3654 14518.3654 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294646 DU 0 44.2318 DUDX -5506.73 -5506.73 35680.6 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 1445.9317 1693.8103 2959.8664 137.9218 -39.2729 -951.1232 0.0000 9225.9040 0.0000 14473.0380 0.0000 14473.0380 14473.0380 0.0000 LINE MINIMIZER BRACKET: DX 0.000395382 0.00255108 DU -1.09562 45.3275 DUDX -5506.73 -32.6769 35680.6 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 1446.0604 1693.5205 2960.4910 137.9054 -39.2676 -951.1669 0.0000 9225.9383 0.0000 14473.4811 0.0000 14473.4811 14473.4811 0.0000 LINE MINIMIZER BRACKET: DX 0.000395382 0.000255108 DU -1.09562 0.443128 DUDX -5506.73 -32.6769 3507.85 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 1445.9348 1693.7750 2959.9076 137.9180 -39.2724 -951.1288 0.0000 9225.9074 0.0000 14473.0416 0.0000 14473.0416 14473.0416 0.0000 LINE MINIMIZER BRACKET: DX 0.000395382 2.55108e-05 DU -1.09562 0.00365875 DUDX -5506.73 -32.6769 321.067 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 1445.9319 1693.8067 2959.8703 137.9214 -39.2729 -951.1238 0.0000 9225.9043 0.0000 14473.0379 0.0000 14473.0379 14473.0379 0.0000 LINE MINIMIZER BRACKET: DX 2.55108e-06 2.29597e-05 DU -6.30382e-05 0.00372179 DUDX -32.6769 2.69441 321.067 LINE MINIMIZER REDUCING GRADIENT FROM 5479.67 TO 5.47967 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 1455.6986 1695.8584 2981.3944 139.6471 -39.2044 -950.5070 0.0000 9226.6157 0.0000 14509.5029 0.0000 14509.5029 14509.5029 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00273693 DU 0 36.4649 DUDX -5479.67 -5479.67 32148.4 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 1445.9525 1693.1375 2959.5617 137.7889 -39.2631 -951.2400 0.0000 9226.0068 0.0000 14471.9442 0.0000 14471.9442 14471.9442 0.0000 LINE MINIMIZER BRACKET: DX 0.000398806 0.00233812 DU -1.09372 37.5587 DUDX -5479.67 -4.94003 32148.4 LINE MINIMIZER REDUCING GRADIENT FROM 5595.22 TO 5.59522 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1454.0021 1698.4907 2976.4243 139.0804 -39.2098 -949.6562 0.0000 9226.9540 0.0000 14506.0856 0.0000 14506.0856 14506.0856 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00255093 DU 0 34.1414 DUDX -5595.22 -5595.22 32454.2 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 1445.7395 1692.9855 2958.8395 137.6304 -39.2554 -951.1975 0.0000 9226.1453 0.0000 14470.8873 0.0000 14470.8873 14470.8873 0.0000 LINE MINIMIZER BRACKET: DX 0.00037602 0.00217491 DU -1.05694 35.1983 DUDX -5595.22 -24.073 32454.2 PRESSURE: 810 0 0 0 0 0 0 0 0 0 GPRESSURE: 810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 810 1445.8364 1693.0461 2958.9249 137.5940 -39.2510 -951.1429 0.0000 9226.2256 0.0000 14471.2331 0.0000 14471.2331 14471.2331 0.0000 LINE MINIMIZER BRACKET: DX 0.00037602 0.000217491 DU -1.05694 0.345833 DUDX -5595.22 -24.073 3205.15 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 1445.7419 1692.9867 2958.8314 137.6249 -39.2550 -951.1930 0.0000 9226.1533 0.0000 14470.8903 0.0000 14470.8903 14470.8903 0.0000 LINE MINIMIZER BRACKET: DX 0.00037602 2.17491e-05 DU -1.05694 0.00299506 DUDX -5595.22 -24.073 298.62 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 1445.7396 1692.9856 2958.8385 137.6298 -39.2554 -951.1970 0.0000 9226.1461 0.0000 14470.8872 0.0000 14470.8872 14470.8872 0.0000 LINE MINIMIZER BRACKET: DX 2.17491e-06 1.95742e-05 DU -2.9917e-05 0.00302498 DUDX -24.073 8.19403 298.62 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 1445.7396 1692.9856 2958.8387 137.6299 -39.2554 -951.1971 0.0000 9226.1460 0.0000 14470.8872 0.0000 14470.8872 14470.8872 0.0000 LINE MINIMIZER BRACKET: DX 4.05962e-07 1.95742e-05 DU -4.33195e-06 0.00302498 DUDX 2.17115 8.19403 298.62 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 1445.7396 1692.9856 2958.8385 137.6298 -39.2554 -951.1970 0.0000 9226.1461 0.0000 14470.8872 0.0000 14470.8872 14470.8872 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5231.33 TO 5.23133 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 1457.9814 1690.7086 2981.8484 142.6098 -39.2149 -952.0780 0.0000 9227.2334 0.0000 14509.0888 0.0000 14509.0888 14509.0888 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00261817 DU 0 38.2015 DUDX -5231.33 -5231.33 34361.7 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 1445.9108 1691.8428 2958.6856 137.9879 -39.2502 -951.4794 0.0000 9226.2886 0.0000 14469.9860 0.0000 14469.9860 14469.9860 0.0000 LINE MINIMIZER BRACKET: DX 0.000345482 0.00227268 DU -0.901186 39.1027 DUDX -5231.33 13.0495 34361.7 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 1445.8740 1691.9456 2958.6569 137.9480 -39.2507 -951.4534 0.0000 9226.2744 0.0000 14469.9947 0.0000 14469.9947 14469.9947 0.0000 LINE MINIMIZER BRACKET: DX 3.45482e-05 0.00227268 DU -0.00863173 39.1027 DUDX -511.046 13.0495 34361.7 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 1445.9069 1691.8530 2958.6823 137.9839 -39.2503 -951.4768 0.0000 9226.2872 0.0000 14469.9861 0.0000 14469.9861 14469.9861 0.0000 LINE MINIMIZER BRACKET: DX 3.45482e-06 0.00227268 DU -7.40857e-05 39.1027 DUDX -39.3567 13.0495 34361.7 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 1445.9101 1691.8447 2958.6849 137.9872 -39.2502 -951.4789 0.0000 9226.2883 0.0000 14469.9861 0.0000 14469.9861 14469.9861 0.0000 LINE MINIMIZER BRACKET: DX 6.53506e-07 0.00227268 DU -2.10395e-05 39.1027 DUDX 3.13649 13.0495 34361.7 PRESSURE: 820 0 0 0 0 0 0 0 0 0 GPRESSURE: 820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 820 1445.9108 1691.8428 2958.6856 137.9879 -39.2502 -951.4794 0.0000 9226.2886 0.0000 14469.9860 0.0000 14469.9860 14469.9860 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4311.66 TO 4.31166 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 1453.1275 1690.6635 2977.4253 139.7295 -39.2175 -951.1480 0.0000 9227.4312 0.0000 14498.0115 0.0000 14498.0115 14498.0115 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303215 DU 0 28.0255 DUDX -4311.66 -4311.66 22772.5 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 1445.8557 1690.8149 2958.7291 137.9391 -39.2452 -951.6148 0.0000 9226.4691 0.0000 14468.9480 0.0000 14468.9480 14468.9480 0.0000 LINE MINIMIZER BRACKET: DX 0.000482262 0.00254988 DU -1.03805 29.0635 DUDX -4311.66 6.0704 22772.5 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 1445.8407 1690.9034 2958.6746 137.9385 -39.2457 -951.6044 0.0000 9226.4511 0.0000 14468.9581 0.0000 14468.9581 14468.9581 0.0000 LINE MINIMIZER BRACKET: DX 4.82262e-05 0.00254988 DU -0.0101279 29.0635 DUDX -425.529 6.0704 22772.5 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 1445.8540 1690.8236 2958.7232 137.9390 -39.2453 -951.6138 0.0000 9226.4674 0.0000 14468.9481 0.0000 14468.9481 14468.9481 0.0000 LINE MINIMIZER BRACKET: DX 4.82262e-06 0.00254988 DU -9.76302e-05 29.0635 DUDX -37.0878 6.0704 22772.5 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 1445.8555 1690.8159 2958.7284 137.9391 -39.2452 -951.6146 0.0000 9226.4690 0.0000 14468.9480 0.0000 14468.9480 14468.9480 0.0000 LINE MINIMIZER BRACKET: DX 5.56253e-07 0.00254988 DU -1.51103e-05 29.0635 DUDX 1.09243 6.0704 22772.5 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 1445.8557 1690.8149 2958.7291 137.9391 -39.2452 -951.6148 0.0000 9226.4691 0.0000 14468.9480 0.0000 14468.9480 14468.9480 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5747.77 TO 5.74777 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 1449.9690 1690.8410 2970.1082 139.0474 -39.1897 -951.6400 0.0000 9227.6079 0.0000 14486.7439 0.0000 14486.7439 14486.7439 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220471 DU 0 17.7959 DUDX -5747.77 -5747.77 21937.3 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 1445.4518 1689.8898 2958.7400 137.9042 -39.2340 -951.8296 0.0000 9226.7046 0.0000 14467.6269 0.0000 14467.6269 14467.6269 0.0000 LINE MINIMIZER BRACKET: DX 0.000458489 0.00174622 DU -1.32113 19.117 DUDX -5747.77 -13.3705 21937.3 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 1445.4716 1689.6658 2959.0684 137.9276 -39.2296 -951.8828 0.0000 9226.7945 0.0000 14467.8155 0.0000 14467.8155 14467.8155 0.0000 LINE MINIMIZER BRACKET: DX 0.000458489 0.000174622 DU -1.32113 0.188617 DUDX -5747.77 -13.3705 2173.74 PRESSURE: 830 0 0 0 0 0 0 0 0 0 GPRESSURE: 830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 830 1445.4495 1689.8642 2958.7647 137.9057 -39.2335 -951.8356 0.0000 9226.7136 0.0000 14467.6285 0.0000 14467.6285 14467.6285 0.0000 LINE MINIMIZER BRACKET: DX 0.000458489 1.74622e-05 DU -1.32113 0.00165282 DUDX -5747.77 -13.3705 205.263 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 1445.4515 1689.8872 2958.7423 137.9044 -39.2339 -951.8302 0.0000 9226.7055 0.0000 14467.6269 0.0000 14467.6269 14467.6269 0.0000 LINE MINIMIZER BRACKET: DX 1.74622e-06 1.5716e-05 DU -1.46568e-05 0.00166747 DUDX -13.3705 8.49203 205.263 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 1445.4516 1689.8879 2958.7417 137.9043 -39.2339 -951.8301 0.0000 9226.7053 0.0000 14467.6269 0.0000 14467.6269 14467.6269 0.0000 LINE MINIMIZER BRACKET: DX 4.39105e-07 1.5716e-05 DU -2.26109e-07 0.00166747 DUDX 2.99447 8.49203 205.263 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 1445.4515 1689.8872 2958.7423 137.9044 -39.2339 -951.8302 0.0000 9226.7055 0.0000 14467.6269 0.0000 14467.6269 14467.6269 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6008.09 TO 6.00809 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 1451.8403 1691.4992 2970.3443 138.4851 -39.1926 -953.5850 0.0000 9227.8884 0.0000 14487.2796 0.0000 14487.2796 14487.2796 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00207743 DU 0 19.6528 DUDX -6008.09 -6008.09 24972.8 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 1445.6282 1689.3509 2958.3781 137.7146 -39.2261 -952.3673 0.0000 9226.9339 0.0000 14466.4123 0.0000 14466.4123 14466.4123 0.0000 LINE MINIMIZER BRACKET: DX 0.000403453 0.00167398 DU -1.21456 20.8673 DUDX -6008.09 -11.2796 24972.8 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 1445.8518 1689.2484 2958.5967 137.6786 -39.2229 -952.5627 0.0000 9227.0288 0.0000 14466.6189 0.0000 14466.6189 14466.6189 0.0000 LINE MINIMIZER BRACKET: DX 0.000403453 0.000167398 DU -1.21456 0.206566 DUDX -6008.09 -11.2796 2479.37 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 1445.6466 1689.3375 2958.3902 137.7099 -39.2258 -952.3876 0.0000 9226.9434 0.0000 14466.4142 0.0000 14466.4142 14466.4142 0.0000 LINE MINIMIZER BRACKET: DX 0.000403453 1.67398e-05 DU -1.21456 0.00189545 DUDX -6008.09 -11.2796 237.717 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 1445.6300 1689.3496 2958.3792 137.7141 -39.2261 -952.3693 0.0000 9226.9349 0.0000 14466.4123 0.0000 14466.4123 14466.4123 0.0000 LINE MINIMIZER BRACKET: DX 0.000403453 1.67398e-06 DU -1.21456 2.26683e-05 DUDX -6008.09 -11.2796 13.6194 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 1445.6286 1689.3506 2958.3783 137.7145 -39.2261 -952.3678 0.0000 9226.9341 0.0000 14466.4123 0.0000 14466.4123 14466.4123 0.0000 LINE MINIMIZER BRACKET: DX 0.000403453 3.80357e-07 DU -1.21456 4.95109e-06 DUDX -6008.09 -11.2796 -5.62211 PRESSURE: 840 0 0 0 0 0 0 0 0 0 GPRESSURE: 840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 840 1445.6282 1689.3509 2958.3781 137.7146 -39.2261 -952.3673 0.0000 9226.9339 0.0000 14466.4123 0.0000 14466.4123 14466.4123 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5227.49 TO 5.22749 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 1448.5824 1691.2904 2967.5413 139.2724 -39.1779 -950.0295 0.0000 9228.2315 0.0000 14485.7105 0.0000 14485.7105 14485.7105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024028 DU 0 19.2983 DUDX -5227.49 -5227.49 21380.8 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 1445.0768 1688.8457 2957.6309 137.7532 -39.2168 -952.1103 0.0000 9227.1882 0.0000 14465.1677 0.0000 14465.1677 14465.1677 0.0000 LINE MINIMIZER BRACKET: DX 0.000473661 0.00192914 DU -1.24455 20.5428 DUDX -5227.49 -24.3048 21380.8 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 1445.0117 1688.7648 2957.6831 137.8068 -39.2130 -951.9773 0.0000 9227.2920 0.0000 14465.3680 0.0000 14465.3680 14465.3680 0.0000 LINE MINIMIZER BRACKET: DX 0.000473661 0.000192914 DU -1.24455 0.20022 DUDX -5227.49 -24.3048 2100.52 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 1445.0661 1688.8343 2957.6268 137.7576 -39.2165 -952.0977 0.0000 9227.1986 0.0000 14465.1693 0.0000 14465.1693 14465.1693 0.0000 LINE MINIMIZER BRACKET: DX 0.000473661 1.92914e-05 DU -1.24455 0.00160126 DUDX -5227.49 -24.3048 188.028 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 1445.0756 1688.8444 2957.6303 137.7537 -39.2168 -952.1089 0.0000 9227.1894 0.0000 14465.1677 0.0000 14465.1677 14465.1677 0.0000 LINE MINIMIZER BRACKET: DX 2.18469e-06 1.71067e-05 DU -1.88135e-05 0.00162007 DUDX -24.3048 -0.260294 188.028 LINE MINIMIZER REDUCING GRADIENT FROM 5688.54 TO 5.68854 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 1450.2943 1693.1307 2970.9575 138.7632 -39.1773 -951.2774 0.0000 9228.6986 0.0000 14491.3896 0.0000 14491.3896 14491.3896 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00222401 DU 0 26.2219 DUDX -5688.54 -5688.54 29300.4 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 1444.7797 1688.6961 2956.9573 137.6146 -39.2106 -952.1343 0.0000 9227.4337 0.0000 14464.1364 0.0000 14464.1364 14464.1364 0.0000 LINE MINIMIZER BRACKET: DX 0.000361904 0.00186211 DU -1.0313 27.2532 DUDX -5688.54 -9.56698 29300.4 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 1444.8011 1688.7479 2957.0404 137.5888 -39.2074 -952.1234 0.0000 9227.5596 0.0000 14464.4070 0.0000 14464.4070 14464.4070 0.0000 LINE MINIMIZER BRACKET: DX 0.000361904 0.000186211 DU -1.0313 0.27053 DUDX -5688.54 -9.56698 2915.21 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 1444.7765 1688.6974 2956.9525 137.6106 -39.2103 -952.1340 0.0000 9227.4463 0.0000 14464.1390 0.0000 14464.1390 14464.1390 0.0000 LINE MINIMIZER BRACKET: DX 0.000361904 1.86211e-05 DU -1.0313 0.00257122 DUDX -5688.54 -9.56698 282.828 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 850 1444.7793 1688.6962 2956.9567 137.6142 -39.2106 -952.1343 0.0000 9227.4350 0.0000 14464.1365 0.0000 14464.1365 14464.1365 0.0000 LINE MINIMIZER BRACKET: DX 0.000361904 1.86211e-06 DU -1.0313 5.02399e-05 DUDX -5688.54 -9.56698 19.6716 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 1444.7796 1688.6961 2956.9572 137.6145 -39.2106 -952.1343 0.0000 9227.4339 0.0000 14464.1365 0.0000 14464.1365 14464.1365 0.0000 LINE MINIMIZER BRACKET: DX 0.000361904 2.43723e-07 DU -1.0313 3.43551e-05 DUDX -5688.54 -9.56698 -5.74008 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 1444.7797 1688.6961 2956.9573 137.6146 -39.2106 -952.1343 0.0000 9227.4337 0.0000 14464.1364 0.0000 14464.1364 14464.1364 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4900.77 TO 4.90077 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 1450.7744 1691.0827 2974.2886 139.4892 -39.1841 -950.8033 0.0000 9229.2983 0.0000 14494.9458 0.0000 14494.9458 14494.9458 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0026194 DU 0 30.8094 DUDX -4900.77 -4900.77 28376.2 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 1444.3759 1688.2737 2956.5294 137.5998 -39.2069 -952.0837 0.0000 9227.7066 0.0000 14463.1947 0.0000 14463.1947 14463.1947 0.0000 LINE MINIMIZER BRACKET: DX 0.000385202 0.00223419 DU -0.941676 31.751 DUDX -4900.77 10.4744 28376.2 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 1444.3964 1688.3040 2956.5257 137.5968 -39.2073 -952.0910 0.0000 9227.6793 0.0000 14463.2038 0.0000 14463.2038 14463.2038 0.0000 LINE MINIMIZER BRACKET: DX 3.85202e-05 0.00223419 DU -0.00905079 31.751 DUDX -480.394 10.4744 28376.2 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 1444.3777 1688.2766 2956.5285 137.5995 -39.2070 -952.0844 0.0000 9227.7039 0.0000 14463.1948 0.0000 14463.1948 14463.1948 0.0000 LINE MINIMIZER BRACKET: DX 3.85202e-06 0.00223419 DU -4.5808e-05 31.751 DUDX -38.6099 10.4744 28376.2 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 1444.3763 1688.2744 2956.5292 137.5997 -39.2069 -952.0839 0.0000 9227.7060 0.0000 14463.1947 0.0000 14463.1947 14463.1947 0.0000 LINE MINIMIZER BRACKET: DX 2.95005e-06 9.0197e-07 DU -5.3605e-05 7.79694e-06 DUDX -38.6099 -1.01891 10.4744 LINE MINIMIZER REDUCING GRADIENT FROM 4458.07 TO 4.45807 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 1451.7414 1688.2622 2975.2265 137.2004 -39.1596 -950.9928 0.0000 9230.0855 0.0000 14492.3635 0.0000 14492.3635 14492.3635 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0029568 DU 0 29.1687 DUDX -4458.07 -4458.07 24204.1 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 1443.9228 1687.4693 2956.7306 137.2391 -39.1999 -952.0687 0.0000 9228.0748 0.0000 14462.1680 0.0000 14462.1680 14462.1680 0.0000 LINE MINIMIZER BRACKET: DX 0.000460155 0.00249665 DU -1.02677 30.1955 DUDX -4458.07 -4.12943 24204.1 LINE MINIMIZER REDUCING GRADIENT FROM 5293.49 TO 5.29349 PRESSURE: 860 0 0 0 0 0 0 0 0 0 GPRESSURE: 860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 860 1448.2129 1683.6185 2976.5658 138.0750 -39.1431 -950.8193 0.0000 9230.9574 0.0000 14487.4672 0.0000 14487.4672 14487.4672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00260784 DU 0 25.2992 DUDX -5293.49 -5293.49 24667.1 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 1443.6640 1686.1522 2956.7368 137.0395 -39.1902 -952.0318 0.0000 9228.5817 0.0000 14460.9522 0.0000 14460.9522 14460.9522 0.0000 LINE MINIMIZER BRACKET: DX 0.000460316 0.00214753 DU -1.21577 26.515 DUDX -5293.49 9.40591 24667.1 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 1443.6703 1686.2717 2956.6685 137.0528 -39.1912 -952.0390 0.0000 9228.5309 0.0000 14460.9640 0.0000 14460.9640 14460.9640 0.0000 LINE MINIMIZER BRACKET: DX 4.60316e-05 0.00214753 DU -0.0117577 26.515 DUDX -520.465 9.40591 24667.1 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 1443.6645 1686.1640 2956.7293 137.0407 -39.1903 -952.0326 0.0000 9228.5766 0.0000 14460.9523 0.0000 14460.9523 14460.9523 0.0000 LINE MINIMIZER BRACKET: DX 4.60316e-06 0.00214753 DU -5.95371e-05 26.515 DUDX -43.5772 9.40591 24667.1 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 1443.6641 1686.1547 2956.7352 137.0397 -39.1902 -952.0320 0.0000 9228.5806 0.0000 14460.9522 0.0000 14460.9522 14460.9522 0.0000 LINE MINIMIZER BRACKET: DX 3.63411e-06 9.69049e-07 DU -7.40824e-05 1.45453e-05 DUDX -43.5772 -1.74794 9.40591 LINE MINIMIZER REDUCING GRADIENT FROM 9484.34 TO 9.48434 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 1442.8099 1685.9163 2964.1069 138.4141 -39.1496 -949.3340 0.0000 9231.7802 0.0000 14474.5438 0.0000 14474.5438 14474.5438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0018028 DU 0 13.5916 DUDX -9484.34 -9484.34 24816.8 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 1442.3582 1685.1715 2955.1515 137.0780 -39.1794 -951.5045 0.0000 9229.4689 0.0000 14458.5442 0.0000 14458.5442 14458.5442 0.0000 LINE MINIMIZER BRACKET: DX 0.000502198 0.0013006 DU -2.40795 15.9995 DUDX -9484.34 -85.251 24816.8 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 1442.1540 1685.0322 2955.1927 137.1311 -39.1766 -951.3401 0.0000 9229.6993 0.0000 14458.6927 0.0000 14458.6927 14458.6927 0.0000 LINE MINIMIZER BRACKET: DX 0.000502198 0.00013006 DU -2.40795 0.148418 DUDX -9484.34 -85.251 2369.06 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 1442.3353 1685.1554 2955.1472 137.0825 -39.1792 -951.4886 0.0000 9229.4919 0.0000 14458.5447 0.0000 14458.5447 14458.5447 0.0000 LINE MINIMIZER BRACKET: DX 0.000502198 1.3006e-05 DU -2.40795 0.000455277 DUDX -9484.34 -85.251 159.796 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 1442.3500 1685.1658 2955.1498 137.0796 -39.1793 -951.4989 0.0000 9229.4771 0.0000 14458.5440 0.0000 14458.5440 14458.5440 0.0000 LINE MINIMIZER BRACKET: DX 4.61005e-06 8.39594e-06 DU -0.00020134 0.000656617 DUDX -85.251 1.5978 159.796 LINE MINIMIZER REDUCING GRADIENT FROM 13899.2 TO 13.8992 PRESSURE: 870 0 0 0 0 0 0 0 0 0 GPRESSURE: 870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 870 1442.6018 1683.4093 2960.3343 139.3619 -39.1465 -950.3673 0.0000 9232.6986 0.0000 14468.8922 0.0000 14468.8922 14468.8922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121245 DU 0 10.3482 DUDX -13899.2 -13899.2 30880.9 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 1441.4587 1683.8079 2953.2725 137.4772 -39.1697 -951.3768 0.0000 9230.4718 0.0000 14455.9416 0.0000 14455.9416 14455.9416 0.0000 LINE MINIMIZER BRACKET: DX 0.000375592 0.000836863 DU -2.60244 12.9506 DUDX -13899.2 31.6246 30880.9 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 1441.5089 1683.9109 2953.3185 137.4249 -39.1707 -951.3981 0.0000 9230.3722 0.0000 14455.9665 0.0000 14455.9665 14455.9665 0.0000 LINE MINIMIZER BRACKET: DX 3.75592e-05 0.000836863 DU -0.0249501 12.9506 DUDX -1358.77 31.6246 30880.9 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 1441.4633 1683.8178 2953.2757 137.4719 -39.1698 -951.3790 0.0000 9230.4619 0.0000 14455.9418 0.0000 14455.9418 14455.9418 0.0000 LINE MINIMIZER BRACKET: DX 3.75592e-06 0.000836863 DU -0.000155091 12.9506 DUDX -107.388 31.6246 30880.9 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 1441.4597 1683.8100 2953.2732 137.4760 -39.1697 -951.3773 0.0000 9230.4697 0.0000 14455.9416 0.0000 14455.9416 14455.9416 0.0000 LINE MINIMIZER BRACKET: DX 8.14483e-07 0.000836863 DU -2.61313e-05 12.9506 DUDX 1.47973 31.6246 30880.9 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 1441.4587 1683.8079 2953.2725 137.4772 -39.1697 -951.3768 0.0000 9230.4718 0.0000 14455.9416 0.0000 14455.9416 14455.9416 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 11051.6 TO 11.0516 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 1443.8011 1680.5793 2964.6123 137.0866 -39.1260 -950.4578 0.0000 9233.6582 0.0000 14470.1537 0.0000 14470.1537 14470.1537 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014986 DU 0 14.2121 DUDX -11051.6 -11051.6 30236 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 1440.9312 1682.1493 2952.7578 137.0293 -39.1584 -951.3417 0.0000 9231.3263 0.0000 14453.6938 0.0000 14453.6938 14453.6938 0.0000 LINE MINIMIZER BRACKET: DX 0.000403257 0.00109534 DU -2.24784 16.46 DUDX -11051.6 -77.6802 30236 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 1440.9348 1681.7992 2953.0664 136.9513 -39.1553 -951.3056 0.0000 9231.5588 0.0000 14453.8495 0.0000 14453.8495 14453.8495 0.0000 LINE MINIMIZER BRACKET: DX 0.000403257 0.000109534 DU -2.24784 0.155789 DUDX -11051.6 -77.6802 2923.54 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 1440.9287 1682.1123 2952.7800 137.0207 -39.1581 -951.3386 0.0000 9231.3495 0.0000 14453.6945 0.0000 14453.6945 14453.6945 0.0000 LINE MINIMIZER BRACKET: DX 0.000403257 1.09534e-05 DU -2.24784 0.000790462 DUDX -11051.6 -77.6802 222.04 PRESSURE: 880 0 0 0 0 0 0 0 0 0 GPRESSURE: 880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 880 1440.9305 1682.1397 2952.7634 137.0271 -39.1583 -951.3410 0.0000 9231.3323 0.0000 14453.6937 0.0000 14453.6937 14453.6937 0.0000 LINE MINIMIZER BRACKET: DX 2.83912e-06 8.11428e-06 DU -0.000100546 0.000891008 DUDX -77.6802 -0.00130476 222.04 LINE MINIMIZER REDUCING GRADIENT FROM 11425.6 TO 11.4256 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 1443.6456 1674.6882 2969.7832 139.6769 -39.1341 -949.1567 0.0000 9234.5131 0.0000 14474.0162 0.0000 14474.0162 14474.0162 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143447 DU 0 20.3225 DUDX -11425.6 -11425.6 39324.4 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 1440.4743 1679.8164 2952.4922 137.2675 -39.1533 -951.0445 0.0000 9232.0397 0.0000 14451.8923 0.0000 14451.8923 14451.8923 0.0000 LINE MINIMIZER BRACKET: DX 0.000320199 0.00111427 DU -1.80133 22.1238 DUDX -11425.6 145.26 39324.4 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 1440.4926 1680.0317 2952.4114 137.2343 -39.1538 -951.0790 0.0000 9231.9689 0.0000 14451.9061 0.0000 14451.9061 14451.9061 0.0000 LINE MINIMIZER BRACKET: DX 3.20199e-05 0.00111427 DU -0.0137348 22.1238 DUDX -1004.16 145.26 39324.4 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 1440.4763 1679.8434 2952.4807 137.2632 -39.1534 -951.0490 0.0000 9232.0308 0.0000 14451.8920 0.0000 14451.8920 14451.8920 0.0000 LINE MINIMIZER BRACKET: DX 2.79698e-05 4.05014e-06 DU -0.0140429 0.000308142 DUDX -1004.16 -0.0383286 145.26 LINE MINIMIZER REDUCING GRADIENT FROM 9082.26 TO 9.08226 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 1445.0821 1677.9947 2956.3973 140.2575 -39.1563 -951.6269 0.0000 9235.2424 0.0000 14464.1909 0.0000 14464.1909 14464.1909 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174534 DU 0 12.2988 DUDX -9082.26 -9082.26 23210 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 1440.4409 1678.6266 2950.4037 137.7891 -39.1547 -951.3810 0.0000 9232.9320 0.0000 14449.6565 0.0000 14449.6565 14449.6565 0.0000 LINE MINIMIZER BRACKET: DX 0.000491404 0.00125394 DU -2.23554 14.5344 DUDX -9082.26 -12.772 23210 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 1440.5988 1678.4033 2950.2726 137.9629 -39.1550 -951.4448 0.0000 9233.1623 0.0000 14449.8001 0.0000 14449.8001 14449.8001 0.0000 LINE MINIMIZER BRACKET: DX 0.000491404 0.000125394 DU -2.23554 0.143667 DUDX -9082.26 -12.772 2304.79 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 1440.4536 1678.6027 2950.3833 137.8057 -39.1547 -951.3878 0.0000 9232.9550 0.0000 14449.6577 0.0000 14449.6577 14449.6577 0.0000 LINE MINIMIZER BRACKET: DX 0.000491404 1.25394e-05 DU -2.23554 0.00125655 DUDX -9082.26 -12.772 218.924 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 1440.4421 1678.6242 2950.4016 137.7907 -39.1547 -951.3817 0.0000 9232.9343 0.0000 14449.6565 0.0000 14449.6565 14449.6565 0.0000 LINE MINIMIZER BRACKET: DX 1.25394e-06 1.12854e-05 DU -1.02656e-05 0.00126682 DUDX -12.772 10.397 218.924 LINE MINIMIZER REDUCING GRADIENT FROM 9898.68 TO 9.89868 PRESSURE: 890 0 0 0 0 0 0 0 0 0 GPRESSURE: 890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 890 1442.8540 1673.6648 2958.9600 139.7715 -39.1357 -952.8626 0.0000 9236.1813 0.0000 14459.4333 0.0000 14459.4333 14459.4333 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153347 DU 0 9.77681 DUDX -9898.68 -9898.68 22474 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 1440.3185 1676.4959 2949.6635 138.1056 -39.1494 -951.9849 0.0000 9233.9188 0.0000 14447.3680 0.0000 14447.3680 14447.3680 0.0000 LINE MINIMIZER BRACKET: DX 0.00046636 0.00106711 DU -2.28851 12.0653 DUDX -9898.68 63.3315 22474 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 1440.2972 1676.6845 2949.6039 138.0627 -39.1500 -951.9305 0.0000 9233.8203 0.0000 14447.3881 0.0000 14447.3881 14447.3881 0.0000 LINE MINIMIZER BRACKET: DX 4.6636e-05 0.00106711 DU -0.0201907 12.0653 DUDX -927.38 63.3315 22474 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 1440.3160 1676.5145 2949.6562 138.1012 -39.1495 -951.9795 0.0000 9233.9090 0.0000 14447.3679 0.0000 14447.3679 14447.3679 0.0000 LINE MINIMIZER BRACKET: DX 4.19724e-05 4.6636e-06 DU -0.0202346 4.38911e-05 DUDX -927.38 -35.6901 63.3315 LINE MINIMIZER REDUCING GRADIENT FROM 13949.3 TO 13.9493 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 1440.0883 1674.5498 2952.6148 137.2885 -39.1381 -952.9994 0.0000 9237.2397 0.0000 14449.6436 0.0000 14449.6436 14449.6436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106385 DU 0 2.27567 DUDX -13949.3 -13949.3 18345.8 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 1439.3291 1675.0435 2948.6435 137.5019 -39.1451 -952.5853 0.0000 9235.3497 0.0000 14444.1373 0.0000 14444.1373 14444.1373 0.0000 LINE MINIMIZER BRACKET: DX 0.000461201 0.000602649 DU -3.23063 5.5063 DUDX -13949.3 -38.1136 18345.8 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 1439.3003 1674.9213 2948.7694 137.4515 -39.1444 -952.6462 0.0000 9235.5383 0.0000 14444.1900 0.0000 14444.1900 14444.1900 0.0000 LINE MINIMIZER BRACKET: DX 0.000461201 6.02649e-05 DU -3.23063 0.0527421 DUDX -13949.3 -38.1136 1790.53 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 1439.3252 1675.0306 2948.6534 137.4965 -39.1450 -952.5916 0.0000 9235.3685 0.0000 14444.1376 0.0000 14444.1376 14444.1376 0.0000 LINE MINIMIZER BRACKET: DX 0.000461201 6.02649e-06 DU -3.23063 0.000305645 DUDX -13949.3 -38.1136 144.623 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 1439.3282 1675.0408 2948.6456 137.5007 -39.1451 -952.5867 0.0000 9235.3537 0.0000 14444.1372 0.0000 14444.1372 14444.1372 0.0000 LINE MINIMIZER BRACKET: DX 1.29286e-06 4.73363e-06 DU -3.31555e-05 0.0003388 DUDX -38.1136 1.08654 144.623 LINE MINIMIZER REDUCING GRADIENT FROM 15406.9 TO 15.4069 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 1439.3144 1673.1869 2950.7409 139.1893 -39.1375 -953.9227 0.0000 9238.8100 0.0000 14448.1813 0.0000 14448.1813 14448.1813 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000940574 DU 0 4.04409 DUDX -15406.9 -15406.9 23800.9 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0231542 s/step 0.267989 days/ns 82.1016 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 1438.6825 1673.8153 2946.6029 137.9250 -39.1426 -953.2612 0.0000 9236.7018 0.0000 14441.3237 0.0000 14441.3237 14441.3237 0.0000 LINE MINIMIZER BRACKET: DX 0.000367679 0.000572895 DU -2.81352 6.85761 DUDX -15406.9 68.1846 23800.9 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 1438.7104 1673.9091 2946.6397 137.8688 -39.1429 -953.2024 0.0000 9236.5668 0.0000 14441.3495 0.0000 14441.3495 14441.3495 0.0000 LINE MINIMIZER BRACKET: DX 3.67679e-05 0.000572895 DU -0.0257726 6.85761 DUDX -1470.16 68.1846 23800.9 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 1438.6849 1673.8244 2946.6049 137.9193 -39.1426 -953.2554 0.0000 9236.6883 0.0000 14441.3238 0.0000 14441.3238 14441.3238 0.0000 LINE MINIMIZER BRACKET: DX 3.67679e-06 0.000572895 DU -4.11431e-05 6.85761 DUDX -85.5617 68.1846 23800.9 LINE MINIMIZER REDUCING GRADIENT FROM 15122.1 TO 15.1221 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 1437.2276 1672.2440 2945.1966 139.2008 -39.1330 -953.5476 0.0000 9240.2961 0.0000 14441.4844 0.0000 14441.4844 14441.4844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000948998 DU 0 0.160683 DUDX -15122.1 -15122.1 15609.4 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 1437.2147 1672.5572 2943.8321 138.3615 -39.1384 -953.5372 0.0000 9238.4690 0.0000 14437.7588 0.0000 14437.7588 14437.7588 0.0000 LINE MINIMIZER BRACKET: DX 0.000469245 0.000479753 DU -3.56497 3.72565 DUDX -15122.1 -38.3278 15609.4 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 1437.1467 1672.4810 2943.7764 138.4278 -39.1380 -953.5511 0.0000 9238.6514 0.0000 14437.7942 0.0000 14437.7942 14437.7942 0.0000 LINE MINIMIZER BRACKET: DX 0.000469245 4.79753e-05 DU -3.56497 0.0354252 DUDX -15122.1 -38.3278 1515.75 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 1437.2072 1672.5491 2943.8246 138.3679 -39.1384 -953.5387 0.0000 9238.4872 0.0000 14437.7590 0.0000 14437.7590 14437.7590 0.0000 LINE MINIMIZER BRACKET: DX 0.000469245 4.79753e-06 DU -3.56497 0.000179366 DUDX -15122.1 -38.3278 116.974 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 1437.2128 1672.5551 2943.8302 138.3631 -39.1384 -953.5376 0.0000 9238.4736 0.0000 14437.7588 0.0000 14437.7588 14437.7588 0.0000 LINE MINIMIZER BRACKET: DX 1.21428e-06 3.58325e-06 DU -2.12357e-05 0.000200602 DUDX -38.3278 0.977717 116.974 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 18424.2 TO 18.4242 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 1457.9179 1671.8747 3183.8899 153.3416 -39.1317 -956.1052 0.0000 9239.0158 0.0000 14710.8030 0.0000 14710.8030 14710.8030 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238145 DU 0 273.044 DUDX -18424.2 -18424.2 240945 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 1437.1862 1671.3163 2944.6971 138.0027 -39.1377 -953.9146 0.0000 9238.5273 0.0000 14436.6772 0.0000 14436.6772 14436.6772 0.0000 LINE MINIMIZER BRACKET: DX 0.000238145 0.00214331 DU -1.08157 274.126 DUDX -18424.2 9269.26 240945 PRESSURE: 910 0 0 0 0 0 0 0 0 0 GPRESSURE: 910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 910 1437.1438 1671.7040 2943.8000 138.0774 -39.1380 -953.7910 0.0000 9238.5092 0.0000 14436.3055 0.0000 14436.3055 14436.3055 0.0000 LINE MINIMIZER BRACKET: DX 0.000158229 7.99161e-05 DU -1.45326 0.371685 DUDX -18424.2 23.832 9269.26 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 1437.1416 1671.7841 2943.6948 138.0978 -39.1380 -953.7662 0.0000 9238.5057 0.0000 14436.3197 0.0000 14436.3197 14436.3197 0.0000 LINE MINIMIZER BRACKET: DX 1.58229e-05 7.99161e-05 DU -0.0141429 0.371685 DUDX -1812.43 23.832 9269.26 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 1437.1435 1671.7120 2943.7884 138.0794 -39.1380 -953.7886 0.0000 9238.5089 0.0000 14436.3056 0.0000 14436.3056 14436.3056 0.0000 LINE MINIMIZER BRACKET: DX 1.58229e-06 7.99161e-05 DU -0.000126962 0.371685 DUDX -159.708 23.832 9269.26 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 1437.1438 1671.7049 2943.7987 138.0776 -39.1380 -953.7907 0.0000 9238.5092 0.0000 14436.3055 0.0000 14436.3055 14436.3055 0.0000 LINE MINIMIZER BRACKET: DX 1.8117e-07 7.99161e-05 DU -5.41442e-06 0.371685 DUDX 2.81788 23.832 9269.26 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 1437.1438 1671.7040 2943.8000 138.0774 -39.1380 -953.7910 0.0000 9238.5092 0.0000 14436.3055 0.0000 14436.3055 14436.3055 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6205.17 TO 6.20517 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 1528.6756 1694.7867 3118.0718 141.8507 -39.0892 -958.1710 0.0000 9240.5511 0.0000 14726.6758 0.0000 14726.6758 14726.6758 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00660369 DU 0 290.37 DUDX -6205.17 -6205.17 95113.2 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 1437.5164 1670.0637 2945.9928 136.8369 -39.1331 -954.5391 0.0000 9238.7125 0.0000 14435.4501 0.0000 14435.4501 14435.4501 0.0000 LINE MINIMIZER BRACKET: DX 0.000660369 0.00594332 DU -0.855416 291.226 DUDX -6205.17 3628.44 95113.2 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 1437.1512 1670.5660 2944.8068 137.2541 -39.1349 -954.2714 0.0000 9238.6376 0.0000 14435.0095 0.0000 14435.0095 14435.0095 0.0000 LINE MINIMIZER BRACKET: DX 0.00041705 0.000243319 DU -1.29607 0.44065 DUDX -6205.17 -4.6783 3628.44 LINE MINIMIZER REDUCING GRADIENT FROM 6273.84 TO 6.27384 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 1546.8837 1735.9614 3148.9672 158.8956 -39.1375 -952.7446 0.0000 9243.1818 0.0000 14842.0076 0.0000 14842.0076 14842.0076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0084327 DU 0 406.998 DUDX -6273.84 -6273.84 102666 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 1437.7061 1669.2283 2945.3771 136.9507 -39.1352 -954.8951 0.0000 9239.0898 0.0000 14434.3217 0.0000 14434.3217 14434.3217 0.0000 LINE MINIMIZER BRACKET: DX 0.00084327 0.00758943 DU -0.687798 407.686 DUDX -6273.84 4642.1 102666 PRESSURE: 920 0 0 0 0 0 0 0 0 0 GPRESSURE: 920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 920 1437.1862 1669.5839 2944.5944 137.0134 -39.1351 -954.6511 0.0000 9238.8974 0.0000 14433.4892 0.0000 14433.4892 14433.4892 0.0000 LINE MINIMIZER BRACKET: DX 0.000484647 0.000358624 DU -1.52023 0.832435 DUDX -6273.84 0.152881 4642.1 LINE MINIMIZER REDUCING GRADIENT FROM 7201.05 TO 7.20105 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 1494.1003 1723.2017 3097.5486 155.0732 -39.1940 -958.1257 0.0000 9243.3954 0.0000 14715.9996 0.0000 14715.9996 14715.9996 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00558149 DU 0 282.51 DUDX -7201.05 -7201.05 108889 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 1437.2670 1669.9128 2943.7545 137.0977 -39.1410 -955.5819 0.0000 9239.3457 0.0000 14432.6548 0.0000 14432.6548 14432.6548 0.0000 LINE MINIMIZER BRACKET: DX 0.000558149 0.00502334 DU -0.83445 283.345 DUDX -7201.05 4221.98 108889 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 1437.0914 1669.6609 2943.6578 137.0222 -39.1388 -955.2534 0.0000 9239.1801 0.0000 14432.2202 0.0000 14432.2202 14432.2202 0.0000 LINE MINIMIZER BRACKET: DX 0.000352054 0.000206095 DU -1.26898 0.434527 DUDX -7201.05 -3.68641 4221.98 LINE MINIMIZER REDUCING GRADIENT FROM 5793.45 TO 5.79345 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 1479.0735 1693.3137 3036.3726 148.2947 -39.1187 -960.7926 0.0000 9243.3067 0.0000 14600.4500 0.0000 14600.4500 14600.4500 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00528974 DU 0 168.23 DUDX -5793.45 -5793.45 69415.4 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 1436.8929 1669.3072 2943.7151 137.0133 -39.1370 -956.2450 0.0000 9239.5916 0.0000 14431.1381 0.0000 14431.1381 14431.1381 0.0000 LINE MINIMIZER BRACKET: DX 0.000528974 0.00476076 DU -1.08211 169.312 DUDX -5793.45 1704.51 69415.4 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 1436.8518 1669.3345 2943.5239 136.9932 -39.1374 -956.0283 0.0000 9239.4980 0.0000 14431.0357 0.0000 14431.0357 14431.0357 0.0000 LINE MINIMIZER BRACKET: DX 0.000408761 0.000120212 DU -1.18451 0.1024 DUDX -5793.45 -0.721704 1704.51 LINE MINIMIZER REDUCING GRADIENT FROM 5551.91 TO 5.55191 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 1457.3588 1686.4185 3003.5046 139.6148 -39.1078 -961.8477 0.0000 9243.1837 0.0000 14529.1247 0.0000 14529.1247 14529.1247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00446189 DU 0 98.089 DUDX -5551.91 -5551.91 49617.1 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 1436.3781 1669.2910 2943.6895 136.6230 -39.1346 -956.9345 0.0000 9239.8686 0.0000 14429.7811 0.0000 14429.7811 14429.7811 0.0000 LINE MINIMIZER BRACKET: DX 0.000449817 0.00401207 DU -1.25464 99.3436 DUDX -5551.91 -24.2697 49617.1 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 1436.4357 1669.5866 2944.9420 136.4123 -39.1320 -957.6818 0.0000 9240.1993 0.0000 14430.7621 0.0000 14430.7621 14430.7621 0.0000 LINE MINIMIZER BRACKET: DX 0.000449817 0.000401207 DU -1.25464 0.981015 DUDX -5551.91 -24.2697 4915.87 PRESSURE: 930 0 0 0 0 0 0 0 0 0 GPRESSURE: 930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 930 1436.3635 1669.3064 2943.7678 136.5969 -39.1343 -957.0118 0.0000 9239.9016 0.0000 14429.7900 0.0000 14429.7900 14429.7900 0.0000 LINE MINIMIZER BRACKET: DX 0.000449817 4.01207e-05 DU -1.25464 0.00891602 DUDX -5551.91 -24.2697 469.37 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 1436.3764 1669.2924 2943.6968 136.6204 -39.1345 -956.9423 0.0000 9239.8719 0.0000 14429.7811 0.0000 14429.7811 14429.7811 0.0000 LINE MINIMIZER BRACKET: DX 4.01207e-06 3.61086e-05 DU -4.73776e-06 0.00892076 DUDX -24.2697 25.0905 469.37 LINE MINIMIZER REDUCING GRADIENT FROM 6192.6 TO 6.1926 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 1453.2868 1681.4149 2977.8044 140.5120 -39.1199 -964.3367 0.0000 9243.0751 0.0000 14492.6366 0.0000 14492.6366 14492.6366 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034424 DU 0 62.8555 DUDX -6192.6 -6192.6 42613.9 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 1436.2501 1669.1959 2943.4441 136.5950 -39.1328 -958.1930 0.0000 9240.2764 0.0000 14428.4357 0.0000 14428.4357 14428.4357 0.0000 LINE MINIMIZER BRACKET: DX 0.000435907 0.00300649 DU -1.3454 64.2009 DUDX -6192.6 18.4335 42613.9 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 1436.2332 1669.1843 2943.4093 136.5908 -39.1330 -958.0721 0.0000 9240.2359 0.0000 14428.4484 0.0000 14428.4484 14428.4484 0.0000 LINE MINIMIZER BRACKET: DX 4.35907e-05 0.00300649 DU -0.0127337 64.2009 DUDX -602.329 18.4335 42613.9 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 1436.2481 1669.1946 2943.4400 136.5945 -39.1329 -958.1810 0.0000 9240.2724 0.0000 14428.4358 0.0000 14428.4358 14428.4358 0.0000 LINE MINIMIZER BRACKET: DX 4.35907e-06 0.00300649 DU -6.22692e-05 64.2009 DUDX -43.6391 18.4335 42613.9 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 1436.2496 1669.1956 2943.4429 136.5949 -39.1328 -958.1896 0.0000 9240.2753 0.0000 14428.4357 0.0000 14428.4357 14428.4357 0.0000 LINE MINIMIZER BRACKET: DX 1.22794e-06 0.00300649 DU -1.44668e-05 64.2009 DUDX 0.947825 18.4335 42613.9 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 1436.2501 1669.1959 2943.4441 136.5950 -39.1328 -958.1930 0.0000 9240.2764 0.0000 14428.4357 0.0000 14428.4357 14428.4357 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6353.18 TO 6.35318 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 1448.8421 1676.0262 2967.6349 140.5032 -39.1088 -964.4897 0.0000 9243.0698 0.0000 14472.4777 0.0000 14472.4777 14472.4777 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00301317 DU 0 44.042 DUDX -6353.18 -6353.18 35551.1 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 1436.3257 1668.8179 2943.0016 136.7361 -39.1294 -959.4640 0.0000 9240.6983 0.0000 14426.9862 0.0000 14426.9862 14426.9862 0.0000 LINE MINIMIZER BRACKET: DX 0.000456449 0.00255672 DU -1.44949 45.4915 DUDX -6353.18 2.79978 35551.1 LINE MINIMIZER REDUCING GRADIENT FROM 6658.59 TO 6.65859 PRESSURE: 940 0 0 0 0 0 0 0 0 0 GPRESSURE: 940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 940 1451.2581 1672.9641 2974.3056 139.4672 -39.1175 -967.3060 0.0000 9243.2799 0.0000 14474.8514 0.0000 14474.8514 14474.8514 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00266269 DU 0 47.8652 DUDX -6658.59 -6658.59 42349.6 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 1436.5917 1668.1631 2943.1932 136.7105 -39.1279 -960.7782 0.0000 9241.0462 0.0000 14425.7986 0.0000 14425.7986 14425.7986 0.0000 LINE MINIMIZER BRACKET: DX 0.00035985 0.00230284 DU -1.18765 49.0529 DUDX -6658.59 53.4809 42349.6 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 1436.5404 1668.2115 2943.1164 136.7075 -39.1281 -960.6504 0.0000 9241.0114 0.0000 14425.8087 0.0000 14425.8087 14425.8087 0.0000 LINE MINIMIZER BRACKET: DX 3.5985e-05 0.00230284 DU -0.0101532 49.0529 DUDX -616.598 53.4809 42349.6 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 1436.5863 1668.1678 2943.1849 136.7102 -39.1280 -960.7655 0.0000 9241.0427 0.0000 14425.7985 0.0000 14425.7985 14425.7985 0.0000 LINE MINIMIZER BRACKET: DX 3.23865e-05 3.5985e-06 DU -0.0102346 8.14118e-05 DUDX -616.598 -13.5156 53.4809 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 1436.5873 1668.1669 2943.1865 136.7103 -39.1280 -960.7678 0.0000 9241.0434 0.0000 14425.7985 0.0000 14425.7985 14425.7985 0.0000 LINE MINIMIZER BRACKET: DX 6.72892e-07 2.92561e-06 DU -2.66425e-05 0.000108054 DUDX -13.5156 -0.987542 53.4809 LINE MINIMIZER REDUCING GRADIENT FROM 5580.32 TO 5.58032 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 1451.2874 1674.3373 2969.4512 138.1970 -39.1330 -967.5107 0.0000 9243.6000 0.0000 14470.2290 0.0000 14470.2290 14470.2290 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00295815 DU 0 44.4306 DUDX -5580.32 -5580.32 35608 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 1436.9772 1667.9922 2942.8735 136.4945 -39.1289 -961.9170 0.0000 9241.3886 0.0000 14424.6801 0.0000 14424.6801 14424.6801 0.0000 LINE MINIMIZER BRACKET: DX 0.000400665 0.00255749 DU -1.11832 45.5489 DUDX -5580.32 -1.42243 35608 LINE MINIMIZER REDUCING GRADIENT FROM 5445.38 TO 5.44538 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 1451.6347 1669.9282 2961.9450 141.0259 -39.1212 -967.1962 0.0000 9244.0827 0.0000 14462.2992 0.0000 14462.2992 14462.2992 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00287984 DU 0 37.619 DUDX -5445.38 -5445.38 31521.8 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 1437.4885 1667.1551 2942.3783 136.7802 -39.1279 -962.9290 0.0000 9241.7837 0.0000 14423.5290 0.0000 14423.5290 14423.5290 0.0000 LINE MINIMIZER BRACKET: DX 0.000423645 0.0024562 DU -1.1511 38.7701 DUDX -5445.38 10.282 31521.8 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 1437.4120 1667.2214 2942.3763 136.7458 -39.1280 -962.8314 0.0000 9241.7442 0.0000 14423.5401 0.0000 14423.5401 14423.5401 0.0000 LINE MINIMIZER BRACKET: DX 4.23645e-05 0.0024562 DU -0.011111 38.7701 DUDX -535.052 10.282 31521.8 PRESSURE: 950 0 0 0 0 0 0 0 0 0 GPRESSURE: 950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 950 1437.4806 1667.1616 2942.3776 136.7767 -39.1280 -962.9192 0.0000 9241.7797 0.0000 14423.5291 0.0000 14423.5291 14423.5291 0.0000 LINE MINIMIZER BRACKET: DX 4.23645e-06 0.0024562 DU -6.36233e-05 38.7701 DUDX -44.249 10.282 31521.8 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 1437.4869 1667.1564 2942.3782 136.7795 -39.1279 -962.9270 0.0000 9241.7829 0.0000 14423.5291 0.0000 14423.5291 14423.5291 0.0000 LINE MINIMIZER BRACKET: DX 8.60848e-07 0.0024562 DU -1.25049e-05 38.7701 DUDX -0.798723 10.282 31521.8 LINE MINIMIZER REDUCING GRADIENT FROM 5046.88 TO 5.04688 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 1449.0647 1668.9419 2966.9131 142.2626 -39.1034 -966.1350 0.0000 9244.5842 0.0000 14466.5281 0.0000 14466.5281 14466.5281 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00290617 DU 0 42.999 DUDX -5046.88 -5046.88 34735.8 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 1437.6491 1666.4943 2941.8729 137.0992 -39.1250 -963.5370 0.0000 9242.1380 0.0000 14422.5915 0.0000 14422.5915 14422.5915 0.0000 LINE MINIMIZER BRACKET: DX 0.000369585 0.00253659 DU -0.93757 43.9366 DUDX -5046.88 -24.5979 34735.8 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 1437.9811 1666.1900 2942.1322 137.3822 -39.1229 -963.9214 0.0000 9242.3819 0.0000 14423.0232 0.0000 14423.0232 14423.0232 0.0000 LINE MINIMIZER BRACKET: DX 0.000369585 0.000253659 DU -0.93757 0.431734 DUDX -5046.88 -24.5979 3429.75 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 1437.6742 1666.4583 2941.8766 137.1251 -39.1248 -963.5767 0.0000 9242.1624 0.0000 14422.5952 0.0000 14422.5952 14422.5952 0.0000 LINE MINIMIZER BRACKET: DX 0.000369585 2.53659e-05 DU -0.93757 0.00376436 DUDX -5046.88 -24.5979 320.567 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 1437.6515 1666.4906 2941.8731 137.1017 -39.1249 -963.5410 0.0000 9242.1405 0.0000 14422.5915 0.0000 14422.5915 14422.5915 0.0000 LINE MINIMIZER BRACKET: DX 2.53659e-06 2.28293e-05 DU -1.31555e-05 0.00377752 DUDX -24.5979 9.9159 320.567 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 1437.6507 1666.4918 2941.8730 137.1009 -39.1250 -963.5397 0.0000 9242.1397 0.0000 14422.5915 0.0000 14422.5915 14422.5915 0.0000 LINE MINIMIZER BRACKET: DX 1.70384e-06 8.32743e-07 DU -2.32778e-05 1.01223e-05 DUDX -24.5979 -1.41481 9.9159 LINE MINIMIZER REDUCING GRADIENT FROM 4510.57 TO 4.51057 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 1449.7663 1667.8391 2966.6547 140.9867 -39.0987 -968.6412 0.0000 9244.9470 0.0000 14462.4538 0.0000 14462.4538 14462.4538 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00304713 DU 0 39.8624 DUDX -4510.57 -4510.57 30484.4 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 1437.8242 1665.7736 2941.8861 137.2408 -39.1217 -964.3816 0.0000 9242.4984 0.0000 14421.7198 0.0000 14421.7198 14421.7198 0.0000 LINE MINIMIZER BRACKET: DX 0.00039063 0.0026565 DU -0.871638 40.734 DUDX -4510.57 43.9301 30484.4 PRESSURE: 960 0 0 0 0 0 0 0 0 0 GPRESSURE: 960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 960 1437.7887 1665.8337 2941.8420 137.2221 -39.1221 -964.2999 0.0000 9242.4625 0.0000 14421.7270 0.0000 14421.7270 14421.7270 0.0000 LINE MINIMIZER BRACKET: DX 3.9063e-05 0.0026565 DU -0.00717017 40.734 DUDX -410.459 43.9301 30484.4 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 1437.8204 1665.7795 2941.8812 137.2389 -39.1218 -964.3734 0.0000 9242.4949 0.0000 14421.7198 0.0000 14421.7198 14421.7198 0.0000 LINE MINIMIZER BRACKET: DX 3.51567e-05 3.9063e-06 DU -0.00722925 5.90754e-05 DUDX -410.459 -1.49841 43.9301 LINE MINIMIZER REDUCING GRADIENT FROM 4745.51 TO 4.74551 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 1447.6621 1669.0391 2967.9780 136.4072 -39.0852 -970.3073 0.0000 9245.2561 0.0000 14456.9499 0.0000 14456.9499 14456.9499 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00275964 DU 0 35.2302 DUDX -4745.51 -4745.51 30141.1 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 1437.9735 1665.3901 2942.2668 136.8215 -39.1169 -965.3654 0.0000 9242.8678 0.0000 14420.8375 0.0000 14420.8375 14420.8375 0.0000 LINE MINIMIZER BRACKET: DX 0.000373919 0.00238573 DU -0.882241 36.1124 DUDX -4745.51 24.9551 30141.1 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 1437.9416 1665.4174 2942.1833 136.8589 -39.1174 -965.2688 0.0000 9242.8305 0.0000 14420.8455 0.0000 14420.8455 14420.8455 0.0000 LINE MINIMIZER BRACKET: DX 3.73919e-05 0.00238573 DU -0.00798081 36.1124 DUDX -451.607 24.9551 30141.1 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 1437.9701 1665.3927 2942.2580 136.8252 -39.1169 -965.3557 0.0000 9242.8642 0.0000 14420.8376 0.0000 14420.8376 14420.8376 0.0000 LINE MINIMIZER BRACKET: DX 3.73919e-06 0.00238573 DU -3.80199e-05 36.1124 DUDX -22.6963 24.9551 30141.1 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 1437.9723 1665.3910 2942.2637 136.8228 -39.1169 -965.3620 0.0000 9242.8665 0.0000 14420.8375 0.0000 14420.8375 14420.8375 0.0000 LINE MINIMIZER BRACKET: DX 2.41084e-06 1.32836e-06 DU -4.73743e-05 9.35441e-06 DUDX -22.6963 8.02691 24.9551 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 1437.9720 1665.3913 2942.2629 136.8232 -39.1169 -965.3611 0.0000 9242.8662 0.0000 14420.8375 0.0000 14420.8375 14420.8375 0.0000 LINE MINIMIZER BRACKET: DX 3.4959e-07 1.32836e-06 DU -1.87224e-05 9.35441e-06 DUDX 3.57182 8.02691 24.9551 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 1437.9723 1665.3910 2942.2637 136.8228 -39.1169 -965.3620 0.0000 9242.8665 0.0000 14420.8375 0.0000 14420.8375 14420.8375 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4152 TO 4.152 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 1446.3639 1668.6082 2962.1022 137.9216 -39.1098 -966.6253 0.0000 9245.5715 0.0000 14454.8324 0.0000 14454.8324 14454.8324 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030215 DU 0 33.9949 DUDX -4152 -4152 26604.1 PRESSURE: 970 0 0 0 0 0 0 0 0 0 GPRESSURE: 970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 970 1437.8667 1664.9989 2942.0763 136.6521 -39.1161 -965.7131 0.0000 9243.2300 0.0000 14419.9948 0.0000 14419.9948 14419.9948 0.0000 LINE MINIMIZER BRACKET: DX 0.000407234 0.00261426 DU -0.842747 34.8376 DUDX -4152 11.7785 26604.1 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 1437.8599 1665.0265 2942.0547 136.6647 -39.1162 -965.6805 0.0000 9243.1936 0.0000 14420.0027 0.0000 14420.0027 14420.0027 0.0000 LINE MINIMIZER BRACKET: DX 4.07234e-05 0.00261426 DU -0.00796165 34.8376 DUDX -404.289 11.7785 26604.1 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 1437.8658 1665.0015 2942.0737 136.6533 -39.1161 -965.7099 0.0000 9243.2264 0.0000 14419.9948 0.0000 14419.9948 14419.9948 0.0000 LINE MINIMIZER BRACKET: DX 4.07234e-06 0.00261426 DU -5.88242e-06 34.8376 DUDX -29.8253 11.7785 26604.1 LINE MINIMIZER REDUCING GRADIENT FROM 4197.77 TO 4.19777 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 1446.8893 1669.1408 2954.2797 138.9755 -39.1295 -967.5949 0.0000 9245.9090 0.0000 14448.4699 0.0000 14448.4699 14448.4699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0029305 DU 0 28.4752 DUDX -4197.77 -4197.77 23612.4 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 1437.9218 1664.7601 2941.3623 136.6984 -39.1183 -966.1861 0.0000 9243.6298 0.0000 14419.0681 0.0000 14419.0681 14419.0681 0.0000 LINE MINIMIZER BRACKET: DX 0.000442038 0.00248846 DU -0.926716 29.4019 DUDX -4197.77 4.28157 23612.4 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 1437.8954 1664.7704 2941.3926 136.6890 -39.1181 -966.1415 0.0000 9243.5894 0.0000 14419.0771 0.0000 14419.0771 14419.0771 0.0000 LINE MINIMIZER BRACKET: DX 4.42038e-05 0.00248846 DU -0.00909407 29.4019 DUDX -415.807 4.28157 23612.4 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 1437.9190 1664.7610 2941.3649 136.6974 -39.1183 -966.1817 0.0000 9243.6257 0.0000 14419.0681 0.0000 14419.0681 14419.0681 0.0000 LINE MINIMIZER BRACKET: DX 4.42038e-06 0.00248846 DU -6.92478e-05 29.4019 DUDX -37.7261 4.28157 23612.4 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 1437.9215 1664.7602 2941.3626 136.6983 -39.1183 -966.1856 0.0000 9243.6294 0.0000 14419.0681 0.0000 14419.0681 14419.0681 0.0000 LINE MINIMIZER BRACKET: DX 4.74407e-07 0.00248846 DU -6.88829e-06 29.4019 DUDX -0.226798 4.28157 23612.4 LINE MINIMIZER REDUCING GRADIENT FROM 4033.73 TO 4.03373 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 1447.0182 1669.4583 2955.7111 140.2744 -39.0830 -969.4765 0.0000 9246.3062 0.0000 14450.2087 0.0000 14450.2087 14450.2087 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00297901 DU 0 31.1407 DUDX -4033.73 -4033.73 24960.3 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 1438.0666 1664.5605 2940.6525 136.8845 -39.1135 -966.8210 0.0000 9244.0008 0.0000 14418.2303 0.0000 14418.2303 14418.2303 0.0000 LINE MINIMIZER BRACKET: DX 0.000414733 0.00256428 DU -0.837745 31.9784 DUDX -4033.73 -5.38211 24960.3 PRESSURE: 980 0 0 0 0 0 0 0 0 0 GPRESSURE: 980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 980 1438.3375 1664.5751 2940.6507 137.0501 -39.1105 -967.1851 0.0000 9244.2306 0.0000 14418.5485 0.0000 14418.5485 14418.5485 0.0000 LINE MINIMIZER BRACKET: DX 0.000414733 0.000256428 DU -0.837745 0.318224 DUDX -4033.73 -5.38211 2487.25 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 1438.0874 1664.5572 2940.6373 136.8994 -39.1132 -966.8584 0.0000 9244.0237 0.0000 14418.2334 0.0000 14418.2334 14418.2334 0.0000 LINE MINIMIZER BRACKET: DX 0.000414733 2.56428e-05 DU -0.837745 0.00305635 DUDX -4033.73 -5.38211 243.832 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 1438.0686 1664.5601 2940.6508 136.8860 -39.1135 -966.8248 0.0000 9244.0031 0.0000 14418.2303 0.0000 14418.2303 14418.2303 0.0000 LINE MINIMIZER BRACKET: DX 0.000414733 2.56428e-06 DU -0.837745 2.63704e-05 DUDX -4033.73 -5.38211 19.5386 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 1438.0669 1664.5604 2940.6522 136.8848 -39.1135 -966.8217 0.0000 9244.0012 0.0000 14418.2303 0.0000 14418.2303 14418.2303 0.0000 LINE MINIMIZER BRACKET: DX 0.000414733 4.40489e-07 DU -0.837745 6.98587e-06 DUDX -4033.73 -5.38211 -1.10128 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 1438.0666 1664.5605 2940.6525 136.8845 -39.1135 -966.8210 0.0000 9244.0008 0.0000 14418.2303 0.0000 14418.2303 14418.2303 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3604.27 TO 3.60427 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 1443.2370 1670.1122 2955.4959 136.8467 -39.0974 -966.9397 0.0000 9246.6542 0.0000 14446.3089 0.0000 14446.3089 14446.3089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332069 DU 0 28.0785 DUDX -3604.27 -3604.27 20505.4 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 1437.5718 1664.5287 2940.3810 136.5946 -39.1113 -967.0242 0.0000 9244.3959 0.0000 14417.3366 0.0000 14417.3366 14417.3366 0.0000 LINE MINIMIZER BRACKET: DX 0.000496217 0.00282447 DU -0.8937 28.9722 DUDX -3604.27 1.9846 20505.4 LINE MINIMIZER REDUCING GRADIENT FROM 4460.56 TO 4.46056 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 1442.0918 1668.2541 2960.2809 136.9771 -39.1041 -969.1945 0.0000 9247.0490 0.0000 14446.3543 0.0000 14446.3543 14446.3543 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00269894 DU 0 29.0177 DUDX -4460.56 -4460.56 25909.2 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 1437.1313 1664.2560 2940.5576 136.3618 -39.1104 -967.5231 0.0000 9244.7834 0.0000 14416.4565 0.0000 14416.4565 14416.4565 0.0000 LINE MINIMIZER BRACKET: DX 0.000395698 0.00230324 DU -0.880072 29.8978 DUDX -4460.56 11.4509 25909.2 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 1437.1582 1664.2706 2940.4974 136.3806 -39.1105 -967.4760 0.0000 9244.7446 0.0000 14416.4649 0.0000 14416.4649 14416.4649 0.0000 LINE MINIMIZER BRACKET: DX 3.95698e-05 0.00230324 DU -0.00838941 29.8978 DUDX -435.499 11.4509 25909.2 PRESSURE: 990 0 0 0 0 0 0 0 0 0 GPRESSURE: 990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 990 1437.1338 1664.2573 2940.5511 136.3636 -39.1104 -967.5184 0.0000 9244.7795 0.0000 14416.4566 0.0000 14416.4566 14416.4566 0.0000 LINE MINIMIZER BRACKET: DX 3.95698e-06 0.00230324 DU -5.51591e-05 29.8978 DUDX -33.2413 11.4509 25909.2 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 1437.1318 1664.2563 2940.5561 136.3622 -39.1104 -967.5220 0.0000 9244.7825 0.0000 14416.4565 0.0000 14416.4565 14416.4565 0.0000 LINE MINIMIZER BRACKET: DX 3.0647e-06 8.92279e-07 DU -6.21892e-05 7.03012e-06 DUDX -33.2413 1.37309 11.4509 LINE MINIMIZER REDUCING GRADIENT FROM 4305.54 TO 4.30554 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 1444.9919 1668.0985 2959.1528 139.5119 -39.1111 -970.3831 0.0000 9247.4605 0.0000 14449.7214 0.0000 14449.7214 14449.7214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00285616 DU 0 33.2649 DUDX -4305.54 -4305.54 27471 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 1437.0474 1663.9772 2940.1733 136.4875 -39.1106 -968.0844 0.0000 9245.1423 0.0000 14415.6327 0.0000 14415.6327 14415.6327 0.0000 LINE MINIMIZER BRACKET: DX 0.000385441 0.00247072 DU -0.823814 34.0887 DUDX -4305.54 28.5793 27471 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 1437.0397 1663.9939 2940.1705 136.4708 -39.1106 -968.0307 0.0000 9245.1063 0.0000 14415.6400 0.0000 14415.6400 14415.6400 0.0000 LINE MINIMIZER BRACKET: DX 3.85441e-05 0.00247072 DU -0.007235 34.0887 DUDX -404.173 28.5793 27471 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 1437.0465 1663.9787 2940.1726 136.4858 -39.1106 -968.0791 0.0000 9245.1387 0.0000 14415.6327 0.0000 14415.6327 14415.6327 0.0000 LINE MINIMIZER BRACKET: DX 3.46897e-05 3.85441e-06 DU -0.00726272 2.7717e-05 DUDX -404.173 -14.6894 28.5793 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 1437.0468 1663.9782 2940.1729 136.4864 -39.1106 -968.0809 0.0000 9245.1400 0.0000 14415.6327 0.0000 14415.6327 14415.6327 0.0000 LINE MINIMIZER BRACKET: DX 1.29383e-06 2.56058e-06 DU -9.16652e-06 3.68835e-05 DUDX -14.6894 -0.165029 28.5793 LINE MINIMIZER REDUCING GRADIENT FROM 3904.33 TO 3.90433 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 1447.7273 1667.8504 2955.5554 139.7601 -39.0949 -970.3426 0.0000 9247.9309 0.0000 14449.3866 0.0000 14449.3866 14449.3866 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00326935 DU 0 33.7539 DUDX -3904.33 -3904.33 24541.5 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 1437.1227 1663.6923 2939.4813 136.6276 -39.1087 -968.5791 0.0000 9245.5212 0.0000 14414.7572 0.0000 14414.7572 14414.7572 0.0000 LINE MINIMIZER BRACKET: DX 0.000448552 0.00282079 DU -0.875441 34.6293 DUDX -3904.33 0.766812 24541.5 LINE MINIMIZER REDUCING GRADIENT FROM 4361.7 TO 4.3617 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 1448.5676 1667.6681 2959.1805 137.4456 -39.0783 -968.6518 0.0000 9248.6066 0.0000 14453.7382 0.0000 14453.7382 14453.7382 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030621 DU 0 38.9809 DUDX -4361.7 -4361.7 29870.6 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 24.5805, 0.0245339/step Wall: 24.732, 0.0246852/step, 0.00685701 hours remaining, 83.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1437.2630 1663.3786 2938.8765 136.3530 -39.1052 -968.7760 0.0000 9245.9132 0.0000 14413.9030 0.0000 14413.9030 14413.9030 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.000390711 0.00267138 DU -0.854256 39.8352 DUDX -4361.7 -10.2584 29870.6 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 83.070 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.000 seconds, 83.070 MB of memory in use PRESSURE: 1001 0 0 0 0 0 0 0 0 0 GPRESSURE: 1001 0 0 0 0 0 0 0 0 0 ENERGY: 1001 1437.5805 1663.3025 2938.9866 136.2288 -39.1027 -968.8792 0.0000 9246.1814 0.0000 14414.2980 0.0000 14414.2980 14414.2980 0.0000 LINE MINIMIZER BRACKET: DX 0.000390711 0.000267138 DU -0.854256 0.394976 DUDX -4361.7 -10.2584 2967.76 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 1437.2866 1663.3659 2938.8684 136.3382 -39.1049 -968.7875 0.0000 9245.9400 0.0000 14413.9067 0.0000 14413.9067 14413.9067 0.0000 LINE MINIMIZER BRACKET: DX 0.000390711 2.67138e-05 DU -0.854256 0.00370739 DUDX -4361.7 -10.2584 287.44 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 1437.2653 1663.3772 2938.8755 136.3515 -39.1051 -968.7772 0.0000 9245.9158 0.0000 14413.9030 0.0000 14413.9030 14413.9030 0.0000 LINE MINIMIZER BRACKET: DX 0.000390711 2.67138e-06 DU -0.854256 1.74539e-05 DUDX -4361.7 -10.2584 19.5104 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 1437.2637 1663.3782 2938.8762 136.3525 -39.1052 -968.7764 0.0000 9245.9140 0.0000 14413.9030 0.0000 14413.9030 14413.9030 0.0000 LINE MINIMIZER BRACKET: DX 8.15985e-07 1.8554e-06 DU -1.84779e-05 3.59318e-05 DUDX -10.2584 -1.16543 19.5104 LINE MINIMIZER REDUCING GRADIENT FROM 3903.12 TO 3.90312 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 1447.6576 1667.1861 2967.5873 135.2849 -39.0436 -968.2089 0.0000 9249.5599 0.0000 14460.0232 0.0000 14460.0232 14460.0232 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00364844 DU 0 46.1203 DUDX -3903.12 -3903.12 29268.7 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 1437.1808 1663.0293 2938.6286 135.8705 -39.0982 -968.8952 0.0000 9246.3421 0.0000 14413.0580 0.0000 14413.0580 14413.0580 0.0000 LINE MINIMIZER BRACKET: DX 0.00043037 0.00321807 DU -0.845 46.9653 DUDX -3903.12 -21.8361 29268.7 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 1437.3476 1662.9080 2939.0729 135.5723 -39.0930 -968.9517 0.0000 9246.6627 0.0000 14413.5189 0.0000 14413.5189 14413.5189 0.0000 LINE MINIMIZER BRACKET: DX 0.00043037 0.000321807 DU -0.845 0.460952 DUDX -3903.12 -21.8361 2887.49 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 1437.1886 1663.0118 2938.6487 135.8383 -39.0977 -968.9021 0.0000 9246.3742 0.0000 14413.0620 0.0000 14413.0620 14413.0620 0.0000 LINE MINIMIZER BRACKET: DX 0.00043037 3.21807e-05 DU -0.845 0.00398508 DUDX -3903.12 -21.8361 268.824 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 1437.1815 1663.0275 2938.6303 135.8673 -39.0982 -968.8959 0.0000 9246.3453 0.0000 14413.0579 0.0000 14413.0579 14413.0579 0.0000 LINE MINIMIZER BRACKET: DX 3.21807e-06 2.89626e-05 DU -4.36648e-05 0.00402874 DUDX -21.8361 7.22715 268.824 PRESSURE: 1010 0 0 0 0 0 0 0 0 0 GPRESSURE: 1010 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1010 1437.1813 1663.0279 2938.6300 135.8679 -39.0982 -968.8958 0.0000 9246.3448 0.0000 14413.0579 0.0000 14413.0579 14413.0579 0.0000 LINE MINIMIZER BRACKET: DX 5.59186e-07 2.89626e-05 DU -6.19066e-07 0.00402874 DUDX 2.17694 7.22715 268.824 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 1437.1815 1663.0275 2938.6303 135.8673 -39.0982 -968.8959 0.0000 9246.3453 0.0000 14413.0579 0.0000 14413.0579 14413.0579 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5764.16 TO 5.76416 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 1447.3985 1662.0612 2952.6906 139.2358 -39.0563 -969.8538 0.0000 9250.3951 0.0000 14442.8710 0.0000 14442.8710 14442.8710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00252133 DU 0 29.8131 DUDX -5764.16 -5764.16 29242.9 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 1437.2865 1661.8690 2938.0320 136.0725 -39.0918 -969.2972 0.0000 9247.0064 0.0000 14411.8774 0.0000 14411.8774 14411.8774 0.0000 LINE MINIMIZER BRACKET: DX 0.000413148 0.00210818 DU -1.18051 30.9936 DUDX -5764.16 44.3596 29242.9 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 1437.2484 1661.9673 2938.0396 136.0458 -39.0924 -969.2614 0.0000 9246.9403 0.0000 14411.8876 0.0000 14411.8876 14411.8876 0.0000 LINE MINIMIZER BRACKET: DX 4.13148e-05 0.00210818 DU -0.0101721 30.9936 DUDX -535.138 44.3596 29242.9 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 1437.2824 1661.8787 2938.0323 136.0698 -39.0918 -969.2937 0.0000 9246.9998 0.0000 14411.8774 0.0000 14411.8774 14411.8774 0.0000 LINE MINIMIZER BRACKET: DX 3.71833e-05 4.13148e-06 DU -0.010233 6.09753e-05 DUDX -535.138 -13.5766 44.3596 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 1437.2834 1661.8764 2938.0322 136.0704 -39.0918 -969.2945 0.0000 9247.0013 0.0000 14411.8774 0.0000 14411.8774 14411.8774 0.0000 LINE MINIMIZER BRACKET: DX 9.8978e-07 3.1417e-06 DU -6.24382e-06 6.72191e-05 DUDX -13.5766 0.303476 44.3596 LINE MINIMIZER REDUCING GRADIENT FROM 5376.68 TO 5.37668 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 1445.1344 1659.4107 2954.3210 138.3317 -39.0788 -970.2026 0.0000 9251.3824 0.0000 14439.2988 0.0000 14439.2988 14439.2988 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00265356 DU 0 27.4214 DUDX -5376.68 -5376.68 25990 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 1437.4223 1660.5417 2937.6141 136.1031 -39.0901 -969.6790 0.0000 9247.7484 0.0000 14410.6605 0.0000 14410.6605 14410.6605 0.0000 LINE MINIMIZER BRACKET: DX 0.00045407 0.00219949 DU -1.21681 28.6382 DUDX -5376.68 15.2879 25990 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 1437.3862 1660.6582 2937.5959 136.0932 -39.0903 -969.6448 0.0000 9247.6736 0.0000 14410.6721 0.0000 14410.6721 14410.6721 0.0000 LINE MINIMIZER BRACKET: DX 4.5407e-05 0.00219949 DU -0.0115502 28.6382 DUDX -523.392 15.2879 25990 PRESSURE: 1020 0 0 0 0 0 0 0 0 0 GPRESSURE: 1020 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1020 1437.4185 1660.5532 2937.6117 136.1020 -39.0901 -969.6756 0.0000 9247.7409 0.0000 14410.6606 0.0000 14410.6606 14410.6606 0.0000 LINE MINIMIZER BRACKET: DX 4.5407e-06 0.00219949 DU -3.63184e-05 28.6382 DUDX -38.5752 15.2879 25990 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 1437.4211 1660.5455 2937.6133 136.1027 -39.0901 -969.6779 0.0000 9247.7459 0.0000 14410.6605 0.0000 14410.6605 14410.6605 0.0000 LINE MINIMIZER BRACKET: DX 3.05017e-06 1.49052e-06 DU -5.05447e-05 1.42263e-05 DUDX -38.5752 -2.39304 15.2879 LINE MINIMIZER REDUCING GRADIENT FROM 6290.47 TO 6.29047 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 1445.5239 1657.0116 2951.0842 137.6156 -39.0678 -970.1458 0.0000 9252.4018 0.0000 14434.4236 0.0000 14434.4236 14434.4236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00223583 DU 0 23.763 DUDX -6290.47 -6290.47 27459.6 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 1437.5420 1658.9190 2937.2855 136.0836 -39.0865 -969.9929 0.0000 9248.6088 0.0000 14409.3595 0.0000 14409.3595 14409.3595 0.0000 LINE MINIMIZER BRACKET: DX 0.000415645 0.00182018 DU -1.301 25.064 DUDX -6290.47 26.213 27459.6 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 1437.5016 1659.0617 2937.2594 136.0793 -39.0868 -969.9661 0.0000 9248.5225 0.0000 14409.3716 0.0000 14409.3716 14409.3716 0.0000 LINE MINIMIZER BRACKET: DX 4.15645e-05 0.00182018 DU -0.0120413 25.064 DUDX -604.422 26.213 27459.6 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 1437.5377 1658.9331 2937.2823 136.0831 -39.0865 -969.9903 0.0000 9248.6002 0.0000 14409.3596 0.0000 14409.3596 14409.3596 0.0000 LINE MINIMIZER BRACKET: DX 4.15645e-06 0.00182018 DU -6.14588e-05 25.064 DUDX -36.8405 26.213 27459.6 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 1437.5407 1658.9235 2937.2845 136.0834 -39.0865 -969.9921 0.0000 9248.6060 0.0000 14409.3595 0.0000 14409.3595 14409.3595 0.0000 LINE MINIMIZER BRACKET: DX 2.82773e-06 1.32872e-06 DU -8.65133e-05 2.50545e-05 DUDX -36.8405 6.05659 26.213 LINE MINIMIZER REDUCING GRADIENT FROM 6180.47 TO 6.18047 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 1444.8879 1659.1997 2951.0702 135.6521 -39.0943 -972.4567 0.0000 9253.5673 0.0000 14432.8262 0.0000 14432.8262 14432.8262 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00224057 DU 0 23.4667 DUDX -6180.47 -6180.47 27198 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 1437.7012 1658.0964 2936.8034 135.6914 -39.0885 -970.6579 0.0000 9249.5239 0.0000 14408.0698 0.0000 14408.0698 14408.0698 0.0000 LINE MINIMIZER BRACKET: DX 0.000415749 0.00182482 DU -1.28971 24.7564 DUDX -6180.47 -21.0048 27198 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 1437.9441 1657.8596 2937.0276 135.5642 -39.0893 -970.9203 0.0000 9249.9272 0.0000 14408.3131 0.0000 14408.3131 14408.3131 0.0000 LINE MINIMIZER BRACKET: DX 0.000415749 0.000182482 DU -1.28971 0.243304 DUDX -6180.47 -21.0048 2687.86 PRESSURE: 1030 0 0 0 0 0 0 0 0 0 GPRESSURE: 1030 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1030 1437.7207 1658.0692 2936.8138 135.6774 -39.0886 -970.6850 0.0000 9249.5642 0.0000 14408.0719 0.0000 14408.0719 14408.0719 0.0000 LINE MINIMIZER BRACKET: DX 0.000415749 1.82482e-05 DU -1.28971 0.00209387 DUDX -6180.47 -21.0048 249.734 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 1437.7031 1658.0936 2936.8043 135.6900 -39.0885 -970.6606 0.0000 9249.5279 0.0000 14408.0698 0.0000 14408.0698 14408.0698 0.0000 LINE MINIMIZER BRACKET: DX 1.82482e-06 1.64234e-05 DU -1.76532e-05 0.00211152 DUDX -21.0048 6.06765 249.734 LINE MINIMIZER REDUCING GRADIENT FROM 6419.06 TO 6.41906 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 1446.3600 1657.2752 2948.8825 137.9863 -39.0773 -974.7420 0.0000 9254.7948 0.0000 14431.4795 0.0000 14431.4795 14431.4795 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212942 DU 0 23.4097 DUDX -6419.06 -6419.06 28418.9 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 1438.0128 1657.0560 2936.1547 135.7802 -39.0870 -971.6030 0.0000 9250.4959 0.0000 14406.8096 0.0000 14406.8096 14406.8096 0.0000 LINE MINIMIZER BRACKET: DX 0.000392502 0.00173692 DU -1.26018 24.6699 DUDX -6419.06 -1.87236 28418.9 LINE MINIMIZER REDUCING GRADIENT FROM 5684.52 TO 5.68452 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 1442.7971 1658.7100 2946.6222 139.2358 -39.0679 -974.3694 0.0000 9256.1084 0.0000 14430.0361 0.0000 14430.0361 14430.0361 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00237492 DU 0 23.2265 DUDX -5684.52 -5684.52 25286.3 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 1437.6511 1656.4863 2935.1905 136.0798 -39.0841 -972.2826 0.0000 9251.5247 0.0000 14405.5658 0.0000 14405.5658 14405.5658 0.0000 LINE MINIMIZER BRACKET: DX 0.000436494 0.00193842 DU -1.24385 24.4703 DUDX -5684.52 -12.8495 25286.3 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 1437.6689 1656.3594 2935.1787 136.2613 -39.0827 -972.5598 0.0000 9251.9819 0.0000 14405.8077 0.0000 14405.8077 14405.8077 0.0000 LINE MINIMIZER BRACKET: DX 0.000436494 0.000193842 DU -1.24385 0.241931 DUDX -5684.52 -12.8495 2509.32 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 1437.6480 1656.4701 2935.1778 136.0966 -39.0840 -972.3110 0.0000 9251.5704 0.0000 14405.5680 0.0000 14405.5680 14405.5680 0.0000 LINE MINIMIZER BRACKET: DX 0.000436494 1.93842e-05 DU -1.24385 0.0022209 DUDX -5684.52 -12.8495 239.278 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 1437.6508 1656.4847 2935.1891 136.0815 -39.0841 -972.2855 0.0000 9251.5293 0.0000 14405.5658 0.0000 14405.5658 14405.5658 0.0000 LINE MINIMIZER BRACKET: DX 0.000436494 1.93842e-06 DU -1.24385 2.24922e-05 DUDX -5684.52 -12.8495 12.3624 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 1437.6510 1656.4859 2935.1901 136.0802 -39.0841 -972.2834 0.0000 9251.5259 0.0000 14405.5657 0.0000 14405.5657 14405.5657 0.0000 LINE MINIMIZER BRACKET: DX 5.09301e-07 1.42912e-06 DU -1.78049e-05 4.02971e-05 DUDX -12.8495 -6.22534 12.3624 PRESSURE: 1040 0 0 0 0 0 0 0 0 0 GPRESSURE: 1040 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1040 1437.6510 1656.4858 2935.1900 136.0804 -39.0841 -972.2836 0.0000 9251.5262 0.0000 14405.5657 0.0000 14405.5657 14405.5657 0.0000 LINE MINIMIZER BRACKET: DX 5.09301e-07 1.42912e-07 DU -1.78049e-05 6.90108e-06 DUDX -12.8495 -6.22534 -4.36657 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 1437.6510 1656.4859 2935.1901 136.0802 -39.0841 -972.2834 0.0000 9251.5259 0.0000 14405.5657 0.0000 14405.5657 14405.5657 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6344.65 TO 6.34465 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 1441.4143 1658.3158 2950.1983 137.4645 -39.0552 -975.5861 0.0000 9257.3535 0.0000 14430.1052 0.0000 14430.1052 14430.1052 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002081 DU 0 24.5394 DUDX -6344.65 -6344.65 29916.5 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 1437.0495 1655.9848 2934.9427 135.9781 -39.0796 -973.0062 0.0000 9252.5426 0.0000 14404.4118 0.0000 14404.4118 14404.4118 0.0000 LINE MINIMIZER BRACKET: DX 0.000363989 0.00171701 DU -1.15393 25.6934 DUDX -6344.65 3.69718 29916.5 LINE MINIMIZER REDUCING GRADIENT FROM 5147.26 TO 5.14726 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 1444.7403 1656.5455 2948.8519 136.9809 -39.0478 -979.4161 0.0000 9258.5231 0.0000 14427.1779 0.0000 14427.1779 14427.1779 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00249393 DU 0 22.7661 DUDX -5147.26 -5147.26 23309.2 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 1436.9547 1655.3183 2934.8747 135.8559 -39.0744 -974.2850 0.0000 9253.6181 0.0000 14403.2622 0.0000 14403.2622 14403.2622 0.0000 LINE MINIMIZER BRACKET: DX 0.000449601 0.00204433 DU -1.14958 23.9157 DUDX -5147.26 29.3411 23309.2 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 1436.9348 1655.3697 2934.8298 135.8621 -39.0749 -974.1596 0.0000 9253.5105 0.0000 14403.2725 0.0000 14403.2725 14403.2725 0.0000 LINE MINIMIZER BRACKET: DX 4.49601e-05 0.00204433 DU -0.0102928 23.9157 DUDX -487.162 29.3411 23309.2 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 1436.9524 1655.3233 2934.8697 135.8565 -39.0745 -974.2725 0.0000 9253.6074 0.0000 14403.2622 0.0000 14403.2622 14403.2622 0.0000 LINE MINIMIZER BRACKET: DX 4.04641e-05 4.49601e-06 DU -0.0102977 4.90379e-06 DUDX -487.162 -22.2981 29.3411 LINE MINIMIZER REDUCING GRADIENT FROM 5849.96 TO 5.84996 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 1440.7876 1657.6531 2945.3097 134.7502 -39.0509 -981.5154 0.0000 9259.6644 0.0000 14417.5988 0.0000 14417.5988 14417.5988 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217948 DU 0 14.3366 DUDX -5849.96 -5849.96 19090.3 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 1436.8784 1655.2766 2934.4264 135.3194 -39.0696 -976.1082 0.0000 9255.0298 0.0000 14401.7528 0.0000 14401.7528 14401.7528 0.0000 LINE MINIMIZER BRACKET: DX 0.000512951 0.00166653 DU -1.50945 15.846 DUDX -5849.96 -29.1837 19090.3 PRESSURE: 1050 0 0 0 0 0 0 0 0 0 GPRESSURE: 1050 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1050 1436.9839 1655.3403 2934.6634 135.1814 -39.0679 -976.6874 0.0000 9255.4923 0.0000 14401.9061 0.0000 14401.9061 14401.9061 0.0000 LINE MINIMIZER BRACKET: DX 0.000512951 0.000166653 DU -1.50945 0.153332 DUDX -5849.96 -29.1837 1869.98 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 1436.8861 1655.2813 2934.4416 135.3048 -39.0694 -976.1665 0.0000 9255.0760 0.0000 14401.7539 0.0000 14401.7539 14401.7539 0.0000 LINE MINIMIZER BRACKET: DX 0.000512951 1.66653e-05 DU -1.50945 0.00108735 DUDX -5849.96 -29.1837 160.56 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 1436.8795 1655.2773 2934.4286 135.3172 -39.0696 -976.1172 0.0000 9255.0369 0.0000 14401.7527 0.0000 14401.7527 14401.7527 0.0000 LINE MINIMIZER BRACKET: DX 2.5752e-06 1.40901e-05 DU -3.65611e-05 0.00112391 DUDX -29.1837 0.133816 160.56 LINE MINIMIZER REDUCING GRADIENT FROM 10856.9 TO 10.8569 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 1438.0210 1654.8984 2939.0749 138.0519 -39.0490 -982.1740 0.0000 9261.0711 0.0000 14409.8944 0.0000 14409.8944 14409.8944 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144755 DU 0 8.14163 DUDX -10856.9 -10856.9 22195.7 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 1436.2519 1654.4644 2932.8303 135.9150 -39.0636 -978.2629 0.0000 9257.0205 0.0000 14399.1556 0.0000 14399.1556 14399.1556 0.0000 LINE MINIMIZER BRACKET: DX 0.000476781 0.000970774 DU -2.59708 10.7387 DUDX -10856.9 -28.9134 22195.7 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 1436.2451 1654.3816 2932.8798 136.0729 -39.0623 -978.6818 0.0000 9257.4249 0.0000 14399.2601 0.0000 14399.2601 14399.2601 0.0000 LINE MINIMIZER BRACKET: DX 0.000476781 9.70774e-05 DU -2.59708 0.104496 DUDX -10856.9 -28.9134 2182.32 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 1436.2494 1654.4549 2932.8295 135.9302 -39.0635 -978.3051 0.0000 9257.0610 0.0000 14399.1564 0.0000 14399.1564 14399.1564 0.0000 LINE MINIMIZER BRACKET: DX 0.000476781 9.70774e-06 DU -2.59708 0.00078807 DUDX -10856.9 -28.9134 192.106 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 1436.2515 1654.4632 2932.8301 135.9170 -39.0636 -978.2685 0.0000 9257.0259 0.0000 14399.1556 0.0000 14399.1556 14399.1556 0.0000 LINE MINIMIZER BRACKET: DX 1.27476e-06 8.43298e-06 DU -1.53605e-06 0.000789606 DUDX -28.9134 0.108078 192.106 LINE MINIMIZER REDUCING GRADIENT FROM 13263.3 TO 13.2633 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 1438.7377 1655.7358 2939.9064 136.4551 -39.0366 -985.5087 0.0000 9262.9761 0.0000 14409.2657 0.0000 14409.2657 14409.2657 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011797 DU 0 10.1101 DUDX -13263.3 -13263.3 30937 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 1436.1819 1654.2498 2931.3644 135.7731 -39.0562 -980.6049 0.0000 9258.8294 0.0000 14396.7376 0.0000 14396.7376 14396.7376 0.0000 LINE MINIMIZER BRACKET: DX 0.000358322 0.000821379 DU -2.41806 12.5281 DUDX -13263.3 -181.914 30937 PRESSURE: 1060 0 0 0 0 0 0 0 0 0 GPRESSURE: 1060 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1060 1436.2673 1654.2747 2931.4629 135.7775 -39.0544 -981.1237 0.0000 9259.2433 0.0000 14396.8475 0.0000 14396.8475 14396.8475 0.0000 LINE MINIMIZER BRACKET: DX 0.000358322 8.21379e-05 DU -2.41806 0.109929 DUDX -13263.3 -181.914 2861.09 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 1436.1887 1654.2510 2931.3669 135.7729 -39.0560 -980.6570 0.0000 9258.8708 0.0000 14396.7373 0.0000 14396.7373 14396.7373 0.0000 LINE MINIMIZER BRACKET: DX 8.21379e-06 7.39241e-05 DU -0.000250168 0.11018 DUDX -181.914 121.629 2861.09 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 1436.1860 1654.2505 2931.3657 135.7730 -39.0561 -980.6362 0.0000 9258.8543 0.0000 14396.7371 0.0000 14396.7371 14396.7371 0.0000 LINE MINIMIZER BRACKET: DX 4.92935e-06 3.28444e-06 DU -0.000445379 0.000195211 DUDX -181.914 0.230956 121.629 LINE MINIMIZER REDUCING GRADIENT FROM 12883 TO 12.883 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 1438.7540 1651.7356 2937.4119 136.2740 -39.0197 -987.7479 0.0000 9264.6072 0.0000 14402.0150 0.0000 14402.0150 14402.0150 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119443 DU 0 5.27788 DUDX -12883 -12883 21662.4 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 1436.2718 1652.7901 2930.6045 135.6890 -39.0435 -983.4239 0.0000 9260.9921 0.0000 14393.8801 0.0000 14393.8801 14393.8801 0.0000 LINE MINIMIZER BRACKET: DX 0.000444689 0.000749738 DU -2.857 8.13488 DUDX -12883 21.9692 21662.4 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 1436.2169 1652.9082 2930.5188 135.6830 -39.0448 -983.1525 0.0000 9260.7781 0.0000 14393.9078 0.0000 14393.9078 14393.9078 0.0000 LINE MINIMIZER BRACKET: DX 4.44689e-05 0.000749738 DU -0.0276194 8.13488 DUDX -1265.53 21.9692 21662.4 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 1436.2659 1652.8016 2930.5943 135.6883 -39.0436 -983.3968 0.0000 9260.9707 0.0000 14393.8803 0.0000 14393.8803 14393.8803 0.0000 LINE MINIMIZER BRACKET: DX 4.44689e-06 0.000749738 DU -0.000160327 8.13488 DUDX -106.753 21.9692 21662.4 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 1436.2707 1652.7923 2930.6025 135.6889 -39.0435 -983.4187 0.0000 9260.9880 0.0000 14393.8801 0.0000 14393.8801 14393.8801 0.0000 LINE MINIMIZER BRACKET: DX 3.60502e-06 8.41863e-07 DU -0.000176486 1.61598e-05 DUDX -106.753 -2.39934 21.9692 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 16977.9 TO 16.9779 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 1443.1989 1660.0032 3199.1828 152.0471 -39.0358 -973.2306 0.0000 9260.7555 0.0000 14702.9212 0.0000 14702.9212 14702.9212 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00254604 DU 0 309.041 DUDX -16977.9 -16977.9 255786 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 1435.0724 1652.2762 2930.9906 135.3770 -39.0426 -982.5378 0.0000 9260.9643 0.0000 14393.1000 0.0000 14393.1000 14393.1000 0.0000 LINE MINIMIZER BRACKET: DX 0.000254604 0.00229143 DU -0.780131 309.821 DUDX -16977.9 10893.7 255786 PRESSURE: 1070 0 0 0 0 0 0 0 0 0 GPRESSURE: 1070 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1070 1435.4899 1652.4448 2930.1341 135.4456 -39.0430 -982.8852 0.0000 9260.9735 0.0000 14392.5598 0.0000 14392.5598 14392.5598 0.0000 LINE MINIMIZER BRACKET: DX 0.000155248 9.93557e-05 DU -1.32035 0.540223 DUDX -16977.9 -13.9312 10893.7 LINE MINIMIZER REDUCING GRADIENT FROM 5012.53 TO 5.01253 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 1492.4728 1661.7983 3040.6814 145.5955 -38.9734 -967.5757 0.0000 9260.2650 0.0000 14594.2639 0.0000 14594.2639 14594.2639 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00652185 DU 0 201.704 DUDX -5012.53 -5012.53 65895.9 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 1434.5807 1650.4273 2931.0332 135.3900 -39.0359 -981.5945 0.0000 9260.9019 0.0000 14391.7027 0.0000 14391.7027 14391.7027 0.0000 LINE MINIMIZER BRACKET: DX 0.000652185 0.00586967 DU -0.857035 202.561 DUDX -5012.53 2369.43 65895.9 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 1434.7134 1651.0045 2930.4838 135.3806 -39.0382 -982.0154 0.0000 9260.9249 0.0000 14391.4536 0.0000 14391.4536 14391.4536 0.0000 LINE MINIMIZER BRACKET: DX 0.000442426 0.000209759 DU -1.10621 0.249174 DUDX -5012.53 4.8905 2369.43 LINE MINIMIZER REDUCING GRADIENT FROM 5907.21 TO 5.90721 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 1542.9477 1702.0831 3120.9019 152.6925 -38.8647 -970.6680 0.0000 9259.6818 0.0000 14768.7742 0.0000 14768.7742 14768.7742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00741112 DU 0 377.321 DUDX -5907.21 -5907.21 106918 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 1435.6486 1649.1758 2931.1463 135.0460 -39.0207 -981.4754 0.0000 9260.7987 0.0000 14391.3193 0.0000 14391.3193 14391.3193 0.0000 LINE MINIMIZER BRACKET: DX 0.000741112 0.00667001 DU -0.134285 377.455 DUDX -5907.21 5543.59 106918 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 1434.9226 1649.8681 2930.3063 135.1502 -39.0291 -981.7532 0.0000 9260.8597 0.0000 14390.3246 0.0000 14390.3246 14390.3246 0.0000 LINE MINIMIZER BRACKET: DX 0.000382285 0.000358828 DU -1.12901 0.994728 DUDX -5907.21 0.286729 5543.59 LINE MINIMIZER REDUCING GRADIENT FROM 4850.63 TO 4.85063 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 1509.1997 1684.4346 3098.5380 160.6383 -38.9286 -969.5092 0.0000 9259.8504 0.0000 14704.2231 0.0000 14704.2231 14704.2231 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00762006 DU 0 313.899 DUDX -4850.63 -4850.63 86218 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 1435.0842 1647.7837 2930.8583 135.8732 -39.0190 -981.1351 0.0000 9260.7571 0.0000 14390.2025 0.0000 14390.2025 14390.2025 0.0000 LINE MINIMIZER BRACKET: DX 0.000762006 0.00685805 DU -0.122042 314.021 DUDX -4850.63 4521.59 86218 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 1434.8060 1648.6364 2930.1224 135.4725 -39.0239 -981.4502 0.0000 9260.8066 0.0000 14389.3698 0.0000 14389.3698 14389.3698 0.0000 LINE MINIMIZER BRACKET: DX 0.000394037 0.000367969 DU -0.954743 0.832701 DUDX -4850.63 2.33065 4521.59 LINE MINIMIZER REDUCING GRADIENT FROM 4203.17 TO 4.20317 PRESSURE: 1080 0 0 0 0 0 0 0 0 0 GPRESSURE: 1080 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1080 1519.8365 1685.0331 3071.8847 149.4132 -38.9741 -964.0936 0.0000 9260.3170 0.0000 14683.4168 0.0000 14683.4168 14683.4168 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00783935 DU 0 294.047 DUDX -4203.17 -4203.17 79183.5 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 1434.9826 1647.3758 2930.3615 135.2115 -39.0190 -980.3343 0.0000 9260.7558 0.0000 14389.3338 0.0000 14389.3338 14389.3338 0.0000 LINE MINIMIZER BRACKET: DX 0.000783935 0.00705541 DU -0.0359952 294.083 DUDX -4203.17 4115 79183.5 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 1434.6653 1647.8625 2929.8581 135.2944 -39.0214 -980.9032 0.0000 9260.7808 0.0000 14388.5366 0.0000 14388.5366 14388.5366 0.0000 LINE MINIMIZER BRACKET: DX 0.000396293 0.000387642 DU -0.833224 0.797229 DUDX -4203.17 -0.98309 4115 LINE MINIMIZER REDUCING GRADIENT FROM 3543.41 TO 3.54341 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 1493.2242 1672.0489 3078.2491 153.9384 -38.9199 -973.7902 0.0000 9261.0222 0.0000 14645.7726 0.0000 14645.7726 14645.7726 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00828257 DU 0 257.236 DUDX -3543.41 -3543.41 65281.9 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 1435.3322 1646.4848 2930.1993 135.4637 -39.0114 -980.7860 0.0000 9260.8031 0.0000 14388.4857 0.0000 14388.4857 14388.4857 0.0000 LINE MINIMIZER BRACKET: DX 0.000828257 0.00745431 DU -0.0508498 257.287 DUDX -3543.41 3419.91 65281.9 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 1434.8609 1647.0561 2929.6244 135.3328 -39.0163 -980.8600 0.0000 9260.7921 0.0000 14387.7900 0.0000 14387.7900 14387.7900 0.0000 LINE MINIMIZER BRACKET: DX 0.000421432 0.000406825 DU -0.746597 0.695747 DUDX -3543.41 0.209509 3419.91 LINE MINIMIZER REDUCING GRADIENT FROM 4016.94 TO 4.01694 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 1472.3952 1661.2847 2998.2862 140.6279 -38.9120 -981.1155 0.0000 9261.5051 0.0000 14514.0716 0.0000 14514.0716 14514.0716 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00588175 DU 0 126.282 DUDX -4016.94 -4016.94 46694.9 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 1435.1172 1646.1813 2929.9409 135.1450 -39.0060 -981.3008 0.0000 9260.8620 0.0000 14386.9396 0.0000 14386.9396 14386.9396 0.0000 LINE MINIMIZER BRACKET: DX 0.000588175 0.00529358 DU -0.850426 127.132 DUDX -4016.94 1123.3 46694.9 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 1434.9950 1646.3289 2929.7450 135.1724 -39.0083 -981.2123 0.0000 9260.8467 0.0000 14386.8673 0.0000 14386.8673 14386.8673 0.0000 LINE MINIMIZER BRACKET: DX 0.000459593 0.000128582 DU -0.922669 0.0722438 DUDX -4016.94 0.658369 1123.3 LINE MINIMIZER REDUCING GRADIENT FROM 4813.93 TO 4.81393 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 1450.3934 1659.5669 2975.1301 140.7557 -38.9256 -979.3955 0.0000 9261.7578 0.0000 14469.2827 0.0000 14469.2827 14469.2827 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00419723 DU 0 82.4154 DUDX -4813.93 -4813.93 44105.6 PRESSURE: 1090 0 0 0 0 0 0 0 0 0 GPRESSURE: 1090 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1090 1434.6540 1646.0935 2929.3517 135.1845 -39.0002 -981.3506 0.0000 9260.9367 0.0000 14385.8696 0.0000 14385.8696 14385.8696 0.0000 LINE MINIMIZER BRACKET: DX 0.000419723 0.00377751 DU -0.997677 83.413 DUDX -4813.93 61.6785 44105.6 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 1434.6694 1646.1014 2929.3419 135.1778 -39.0010 -981.3400 0.0000 9260.9277 0.0000 14385.8773 0.0000 14385.8773 14385.8773 0.0000 LINE MINIMIZER BRACKET: DX 4.19723e-05 0.00377751 DU -0.0076594 83.413 DUDX -426.327 61.6785 44105.6 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 1434.6558 1646.0943 2929.3498 135.1836 -39.0003 -981.3493 0.0000 9260.9356 0.0000 14385.8695 0.0000 14385.8695 14385.8695 0.0000 LINE MINIMIZER BRACKET: DX 3.6671e-05 5.3013e-06 DU -0.00782517 0.000165767 DUDX -426.327 0.0366744 61.6785 LINE MINIMIZER REDUCING GRADIENT FROM 4631.29 TO 4.63129 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 1445.2778 1654.7362 2964.7523 141.1120 -38.9067 -980.6247 0.0000 9262.0029 0.0000 14448.3498 0.0000 14448.3498 14448.3498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00378278 DU 0 62.4804 DUDX -4631.29 -4631.29 37579.9 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 1434.1105 1645.7839 2929.0967 135.4092 -38.9901 -981.5478 0.0000 9261.0514 0.0000 14384.9137 0.0000 14384.9137 14384.9137 0.0000 LINE MINIMIZER BRACKET: DX 0.000414196 0.00336858 DU -0.955797 63.4362 DUDX -4631.29 15.2476 37579.9 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 1434.1461 1645.8010 2929.0759 135.3819 -38.9911 -981.5310 0.0000 9261.0398 0.0000 14384.9227 0.0000 14384.9227 14384.9227 0.0000 LINE MINIMIZER BRACKET: DX 4.14196e-05 0.00336858 DU -0.00897722 63.4362 DUDX -449.162 15.2476 37579.9 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 1434.1138 1645.7855 2929.0941 135.4064 -38.9902 -981.5461 0.0000 9261.0503 0.0000 14384.9137 0.0000 14384.9137 14384.9137 0.0000 LINE MINIMIZER BRACKET: DX 4.14196e-06 0.00336858 DU -4.06794e-05 63.4362 DUDX -31.1908 15.2476 37579.9 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 1434.1115 1645.7844 2929.0959 135.4083 -38.9902 -981.5473 0.0000 9261.0511 0.0000 14384.9137 0.0000 14384.9137 14384.9137 0.0000 LINE MINIMIZER BRACKET: DX 2.88233e-06 1.25963e-06 DU -4.56105e-05 4.93114e-06 DUDX -31.1908 1.12509 15.2476 LINE MINIMIZER REDUCING GRADIENT FROM 4639.75 TO 4.63975 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 1444.0813 1658.5371 2954.7673 136.7568 -38.9414 -984.0101 0.0000 9262.3503 0.0000 14433.5413 0.0000 14433.5413 14433.5413 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00333479 DU 0 48.6277 DUDX -4639.75 -4639.75 33973.6 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 1433.6088 1646.2623 2928.7666 135.2069 -38.9844 -982.0947 0.0000 9261.2069 0.0000 14383.9723 0.0000 14383.9723 14383.9723 0.0000 LINE MINIMIZER BRACKET: DX 0.000402477 0.00293231 DU -0.941362 49.569 DUDX -4639.75 -35.3759 33973.6 PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1100 1433.5379 1646.7939 2929.1103 135.1228 -38.9802 -982.4503 0.0000 9261.3206 0.0000 14384.4550 0.0000 14384.4550 14384.4550 0.0000 LINE MINIMIZER BRACKET: DX 0.000402477 0.000293231 DU -0.941362 0.482711 DUDX -4639.75 -35.3759 3329.33 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 1433.5905 1646.3085 2928.7788 135.1961 -38.9840 -982.1319 0.0000 9261.2183 0.0000 14383.9762 0.0000 14383.9762 14383.9762 0.0000 LINE MINIMIZER BRACKET: DX 0.000402477 2.93231e-05 DU -0.941362 0.00390055 DUDX -4639.75 -35.3759 300.709 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 1433.6068 1646.2671 2928.7676 135.2057 -38.9844 -982.0987 0.0000 9261.2081 0.0000 14383.9723 0.0000 14383.9723 14383.9723 0.0000 LINE MINIMIZER BRACKET: DX 3.08005e-06 2.62431e-05 DU -5.01761e-05 0.00395073 DUDX -35.3759 -0.0782197 300.709 LINE MINIMIZER REDUCING GRADIENT FROM 4314.19 TO 4.31419 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 1440.7195 1654.5805 2954.1852 138.0678 -38.9359 -986.2912 0.0000 9262.8729 0.0000 14425.1988 0.0000 14425.1988 14425.1988 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00319606 DU 0 41.2266 DUDX -4314.19 -4314.19 30156.8 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 1433.2557 1646.4492 2928.6187 135.1910 -38.9784 -982.8461 0.0000 9261.4159 0.0000 14383.1060 0.0000 14383.1060 14383.1060 0.0000 LINE MINIMIZER BRACKET: DX 0.000400515 0.00279555 DU -0.866295 42.0929 DUDX -4314.19 -10.7579 30156.8 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 1433.2219 1646.7223 2929.0784 135.2440 -38.9742 -983.3301 0.0000 9261.5610 0.0000 14383.5232 0.0000 14383.5232 14383.5232 0.0000 LINE MINIMIZER BRACKET: DX 0.000400515 0.000279555 DU -0.866295 0.417256 DUDX -4314.19 -10.7579 2996.33 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 1433.2445 1646.4711 2928.6438 135.1939 -38.9780 -982.8959 0.0000 9261.4304 0.0000 14383.1099 0.0000 14383.1099 14383.1099 0.0000 LINE MINIMIZER BRACKET: DX 0.000400515 2.79555e-05 DU -0.866295 0.00390877 DUDX -4314.19 -10.7579 289.828 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 1433.2545 1646.4513 2928.6210 135.1913 -38.9784 -982.8511 0.0000 9261.4173 0.0000 14383.1060 0.0000 14383.1060 14383.1060 0.0000 LINE MINIMIZER BRACKET: DX 0.000400515 2.79555e-06 DU -0.866295 8.07251e-06 DUDX -4314.19 -10.7579 19.2995 LINE MINIMIZER REDUCING GRADIENT FROM 3942.97 TO 3.94297 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 1441.2043 1653.7441 2944.0055 135.4294 -38.9786 -986.3510 0.0000 9263.5689 0.0000 14412.6226 0.0000 14412.6226 14412.6226 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312314 DU 0 29.5166 DUDX -3942.97 -3942.97 22918.9 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 1432.9747 1646.6689 2928.4189 134.9485 -38.9786 -983.5705 0.0000 9261.7331 0.0000 14382.1951 0.0000 14382.1951 14382.1951 0.0000 LINE MINIMIZER BRACKET: DX 0.000459702 0.00266343 DU -0.910906 30.4275 DUDX -3942.97 -18.2119 22918.9 PRESSURE: 1110 0 0 0 0 0 0 0 0 0 GPRESSURE: 1110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1110 1433.0418 1646.9301 2928.6874 134.8518 -38.9787 -983.9550 0.0000 9261.9162 0.0000 14382.4936 0.0000 14382.4936 14382.4936 0.0000 LINE MINIMIZER BRACKET: DX 0.000459702 0.000266343 DU -0.910906 0.298576 DUDX -3942.97 -18.2119 2260.7 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 1432.9739 1646.6905 2928.4330 134.9374 -38.9786 -983.6100 0.0000 9261.7514 0.0000 14382.1976 0.0000 14382.1976 14382.1976 0.0000 LINE MINIMIZER BRACKET: DX 0.000459702 2.66343e-05 DU -0.910906 0.00256019 DUDX -3942.97 -18.2119 209.515 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 1432.9746 1646.6710 2928.4202 134.9474 -38.9786 -983.5744 0.0000 9261.7350 0.0000 14382.1951 0.0000 14382.1951 14382.1951 0.0000 LINE MINIMIZER BRACKET: DX 2.66343e-06 2.39709e-05 DU -3.79911e-06 0.00256399 DUDX -18.2119 4.55916 209.515 LINE MINIMIZER REDUCING GRADIENT FROM 4496.97 TO 4.49697 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 1439.4058 1648.1108 2948.8110 140.5207 -38.9878 -986.7971 0.0000 9264.2105 0.0000 14415.2739 0.0000 14415.2739 14415.2739 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00253137 DU 0 33.0788 DUDX -4496.97 -4496.97 30561.6 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 1432.8060 1646.1859 2928.1910 135.3692 -38.9799 -984.1542 0.0000 9262.0511 0.0000 14381.4691 0.0000 14381.4691 14381.4691 0.0000 LINE MINIMIZER BRACKET: DX 0.000324048 0.00220733 DU -0.725976 33.8048 DUDX -4496.97 15.0437 30561.6 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 1432.8098 1646.2256 2928.1761 135.3231 -38.9798 -984.0984 0.0000 9262.0194 0.0000 14381.4759 0.0000 14381.4759 14381.4759 0.0000 LINE MINIMIZER BRACKET: DX 3.24048e-05 0.00220733 DU -0.006786 33.8048 DUDX -435.809 15.0437 30561.6 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 1432.8063 1646.1898 2928.1891 135.3645 -38.9799 -984.1486 0.0000 9262.0479 0.0000 14381.4691 0.0000 14381.4691 14381.4691 0.0000 LINE MINIMIZER BRACKET: DX 3.24048e-06 0.00220733 DU -1.89432e-05 33.8048 DUDX -30.038 15.0437 30561.6 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 1432.8061 1646.1873 2928.1903 135.3675 -38.9799 -984.1522 0.0000 9262.0500 0.0000 14381.4691 0.0000 14381.4691 14381.4691 0.0000 LINE MINIMIZER BRACKET: DX 2.07366e-06 1.16683e-06 DU -2.90549e-05 1.01116e-05 DUDX -30.038 -1.18915 15.0437 LINE MINIMIZER REDUCING GRADIENT FROM 3405.78 TO 3.40578 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 1439.3705 1647.3703 2947.0771 138.7535 -38.9634 -987.7427 0.0000 9264.7630 0.0000 14410.6282 0.0000 14410.6282 14410.6282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00305065 DU 0 29.1592 DUDX -3405.78 -3405.78 22602.4 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 1432.5925 1645.6667 2928.3129 135.5544 -38.9778 -984.7716 0.0000 9262.4056 0.0000 14380.7827 0.0000 14380.7827 14380.7827 0.0000 LINE MINIMIZER BRACKET: DX 0.000400716 0.00264994 DU -0.686389 29.8456 DUDX -3405.78 -18.4491 22602.4 PRESSURE: 1120 0 0 0 0 0 0 0 0 0 GPRESSURE: 1120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1120 1432.6301 1645.4346 2928.7822 135.7206 -38.9764 -985.1567 0.0000 9262.6409 0.0000 14381.0752 0.0000 14381.0752 14381.0752 0.0000 LINE MINIMIZER BRACKET: DX 0.000400716 0.000264994 DU -0.686389 0.292472 DUDX -3405.78 -18.4491 2226.81 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 1432.5899 1645.6394 2928.3459 135.5695 -38.9777 -984.8110 0.0000 9262.4292 0.0000 14380.7852 0.0000 14380.7852 14380.7852 0.0000 LINE MINIMIZER BRACKET: DX 0.000400716 2.64994e-05 DU -0.686389 0.00247537 DUDX -3405.78 -18.4491 205.89 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 1432.5922 1645.6639 2928.3160 135.5559 -38.9778 -984.7755 0.0000 9262.4080 0.0000 14380.7826 0.0000 14380.7826 14380.7826 0.0000 LINE MINIMIZER BRACKET: DX 2.64994e-06 2.38494e-05 DU -5.45135e-05 0.00252989 DUDX -18.4491 3.98292 205.89 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 1432.5922 1645.6642 2928.3157 135.5557 -38.9778 -984.7751 0.0000 9262.4077 0.0000 14380.7826 0.0000 14380.7826 14380.7826 0.0000 LINE MINIMIZER BRACKET: DX 2.64994e-07 2.38494e-05 DU -3.86905e-06 0.00252989 DUDX 1.7397 3.98292 205.89 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 1432.5922 1645.6639 2928.3160 135.5559 -38.9778 -984.7755 0.0000 9262.4080 0.0000 14380.7826 0.0000 14380.7826 14380.7826 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3609.77 TO 3.60977 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 1440.1242 1646.7568 2945.0563 135.5015 -38.9664 -988.4388 0.0000 9265.1115 0.0000 14405.1450 0.0000 14405.1450 14405.1450 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0026724 DU 0 24.3624 DUDX -3609.77 -3609.77 21833.2 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 1432.6221 1645.2115 2928.5731 135.3169 -38.9763 -985.4390 0.0000 9262.7907 0.0000 14380.0990 0.0000 14380.0990 14380.0990 0.0000 LINE MINIMIZER BRACKET: DX 0.000379015 0.00229338 DU -0.683616 25.046 DUDX -3609.77 2.04827 21833.2 LINE MINIMIZER REDUCING GRADIENT FROM 2978.24 TO 2.97824 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 1438.0997 1645.8830 2940.1693 135.2352 -38.9492 -986.5106 0.0000 9265.2578 0.0000 14399.1851 0.0000 14399.1851 14399.1851 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00301849 DU 0 19.0861 DUDX -2978.24 -2978.24 15649.3 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 1432.6198 1644.7080 2928.5176 135.0768 -38.9721 -985.7572 0.0000 9263.1849 0.0000 14379.3777 0.0000 14379.3777 14379.3777 0.0000 LINE MINIMIZER BRACKET: DX 0.000483254 0.00253524 DU -0.721269 19.8074 DUDX -2978.24 -6.01863 15649.3 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 1432.7521 1644.5371 2928.7794 134.9855 -38.9699 -985.9020 0.0000 9263.3919 0.0000 14379.5741 0.0000 14379.5741 14379.5741 0.0000 LINE MINIMIZER BRACKET: DX 0.000483254 0.000253524 DU -0.721269 0.196356 DUDX -2978.24 -6.01863 1554.7 PRESSURE: 1130 0 0 0 0 0 0 0 0 0 GPRESSURE: 1130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1130 1432.6289 1644.6880 2928.5348 135.0666 -38.9719 -985.7724 0.0000 9263.2056 0.0000 14379.3796 0.0000 14379.3796 14379.3796 0.0000 LINE MINIMIZER BRACKET: DX 0.000483254 2.53524e-05 DU -0.721269 0.00188005 DUDX -2978.24 -6.01863 150.008 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 1432.6206 1644.7060 2928.5192 135.0758 -38.9721 -985.7588 0.0000 9263.1870 0.0000 14379.3778 0.0000 14379.3778 14379.3778 0.0000 LINE MINIMIZER BRACKET: DX 0.000483254 2.53524e-06 DU -0.721269 6.09871e-05 DUDX -2978.24 -6.01863 9.5836 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 1432.6199 1644.7078 2928.5178 135.0767 -38.9721 -985.7574 0.0000 9263.1851 0.0000 14379.3778 0.0000 14379.3778 14379.3778 0.0000 LINE MINIMIZER BRACKET: DX 0.000483254 2.53681e-07 DU -0.721269 3.88379e-05 DUDX -2978.24 -6.01863 -4.45744 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 1432.6198 1644.7080 2928.5176 135.0768 -38.9721 -985.7572 0.0000 9263.1849 0.0000 14379.3777 0.0000 14379.3777 14379.3777 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3684.64 TO 3.68464 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 1437.7190 1644.7727 2935.4790 137.5373 -38.9424 -986.1901 0.0000 9265.4486 0.0000 14395.8240 0.0000 14395.8240 14395.8240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00234075 DU 0 16.4463 DUDX -3684.64 -3684.64 17759.3 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 1432.7339 1644.1835 2927.7776 135.3060 -38.9671 -985.9727 0.0000 9263.5735 0.0000 14378.6346 0.0000 14378.6346 14378.6346 0.0000 LINE MINIMIZER BRACKET: DX 0.000402626 0.00193812 DU -0.743117 17.1894 DUDX -3684.64 -6.0481 17759.3 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 1432.9014 1644.0104 2927.7081 135.4450 -38.9647 -986.0557 0.0000 9263.7607 0.0000 14378.8052 0.0000 14378.8052 14378.8052 0.0000 LINE MINIMIZER BRACKET: DX 0.000402626 0.000193812 DU -0.743117 0.170578 DUDX -3684.64 -6.0481 1766.33 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 1432.7474 1644.1639 2927.7623 135.3190 -38.9669 -985.9816 0.0000 9263.5922 0.0000 14378.6362 0.0000 14378.6362 14378.6362 0.0000 LINE MINIMIZER BRACKET: DX 0.000402626 1.93812e-05 DU -0.743117 0.00161214 DUDX -3684.64 -6.0481 171.145 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 1432.7352 1644.1815 2927.7760 135.3072 -38.9671 -985.9736 0.0000 9263.5754 0.0000 14378.6346 0.0000 14378.6346 14378.6346 0.0000 LINE MINIMIZER BRACKET: DX 0.000402626 1.93812e-06 DU -0.743117 8.87856e-06 DUDX -3684.64 -6.0481 11.6707 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 1432.7343 1644.1829 2927.7772 135.3063 -38.9671 -985.9729 0.0000 9263.5740 0.0000 14378.6346 0.0000 14378.6346 14378.6346 0.0000 LINE MINIMIZER BRACKET: DX 0.000402626 5.51409e-07 DU -0.743117 3.66813e-06 DUDX -3684.64 -6.0481 -1.007 PRESSURE: 1140 0 0 0 0 0 0 0 0 0 GPRESSURE: 1140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1140 1432.7339 1644.1835 2927.7776 135.3060 -38.9671 -985.9727 0.0000 9263.5735 0.0000 14378.6346 0.0000 14378.6346 14378.6346 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3827.57 TO 3.82757 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 1437.1663 1643.5734 2934.9382 138.2182 -38.9435 -988.5767 0.0000 9265.7279 0.0000 14392.1038 0.0000 14392.1038 14392.1038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218453 DU 0 13.4692 DUDX -3827.57 -3827.57 16150.2 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 1432.8000 1643.5214 2927.4376 135.6723 -38.9627 -986.6193 0.0000 9263.9852 0.0000 14377.8345 0.0000 14377.8345 14377.8345 0.0000 LINE MINIMIZER BRACKET: DX 0.000418353 0.00176618 DU -0.80016 14.2693 DUDX -3827.57 2.10921 16150.2 LINE MINIMIZER REDUCING GRADIENT FROM 3552.2 TO 3.5522 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 1434.8994 1643.8141 2936.0812 135.6675 -38.9526 -986.3238 0.0000 9266.1996 0.0000 14391.3855 0.0000 14391.3855 14391.3855 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00229953 DU 0 13.551 DUDX -3552.2 -3552.2 15331.9 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 1432.3831 1643.0347 2927.4235 135.4869 -38.9609 -986.7012 0.0000 9264.4008 0.0000 14377.0669 0.0000 14377.0669 14377.0669 0.0000 LINE MINIMIZER BRACKET: DX 0.000432412 0.00186712 DU -0.767523 14.3185 DUDX -3552.2 1.94336 15331.9 LINE MINIMIZER REDUCING GRADIENT FROM 3551.34 TO 3.55134 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 1434.3846 1641.8601 2937.2009 135.7068 -38.9244 -986.3225 0.0000 9266.8309 0.0000 14390.7365 0.0000 14390.7365 14390.7365 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00227484 DU 0 13.6695 DUDX -3551.34 -3551.34 15578.7 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 1431.9839 1642.3160 2927.5464 135.3401 -38.9543 -986.7673 0.0000 9264.8512 0.0000 14376.3161 0.0000 14376.3161 14376.3161 0.0000 LINE MINIMIZER BRACKET: DX 0.000422511 0.00185233 DU -0.750837 14.4204 DUDX -3551.34 -2.527 15578.7 LINE MINIMIZER REDUCING GRADIENT FROM 3393.66 TO 3.39366 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 1435.4990 1641.4450 2933.3313 137.2020 -38.9381 -986.9191 0.0000 9267.5593 0.0000 14389.1793 0.0000 14389.1793 14389.1793 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023804 DU 0 12.8632 DUDX -3393.66 -3393.66 14182.2 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 1431.7514 1641.6125 2927.1605 135.5276 -38.9513 -986.9348 0.0000 9265.3725 0.0000 14375.5385 0.0000 14375.5385 14375.5385 0.0000 LINE MINIMIZER BRACKET: DX 0.000459125 0.00192127 DU -0.777642 13.6409 DUDX -3393.66 5.40216 14182.2 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 1431.7550 1641.6714 2927.1666 135.5052 -38.9516 -986.9210 0.0000 9265.3204 0.0000 14375.5460 0.0000 14375.5460 14375.5460 0.0000 LINE MINIMIZER BRACKET: DX 4.59125e-05 0.00192127 DU -0.00756345 13.6409 DUDX -334.294 5.40216 14182.2 PRESSURE: 1150 0 0 0 0 0 0 0 0 0 GPRESSURE: 1150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1150 1431.7516 1641.6183 2927.1608 135.5254 -38.9513 -986.9335 0.0000 9265.3673 0.0000 14375.5385 0.0000 14375.5385 14375.5385 0.0000 LINE MINIMIZER BRACKET: DX 4.59125e-06 0.00192127 DU -5.99457e-05 13.6409 DUDX -28.5654 5.40216 14182.2 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 1431.7514 1641.6134 2927.1605 135.5273 -38.9513 -986.9346 0.0000 9265.3718 0.0000 14375.5385 0.0000 14375.5385 14375.5385 0.0000 LINE MINIMIZER BRACKET: DX 6.71842e-07 0.00192127 DU -4.954e-06 13.6409 DUDX 0.431681 5.40216 14182.2 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 1431.7514 1641.6125 2927.1605 135.5276 -38.9513 -986.9348 0.0000 9265.3725 0.0000 14375.5385 0.0000 14375.5385 14375.5385 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3387.97 TO 3.38797 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 1434.0776 1640.7479 2933.6860 137.5465 -38.9573 -985.1613 0.0000 9268.3316 0.0000 14390.2709 0.0000 14390.2709 14390.2709 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002402 DU 0 14.7324 DUDX -3387.97 -3387.97 15659 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 1431.3987 1640.9688 2926.5798 135.6738 -38.9525 -986.7523 0.0000 9265.8980 0.0000 14374.8143 0.0000 14374.8143 14374.8143 0.0000 LINE MINIMIZER BRACKET: DX 0.00042735 0.00197465 DU -0.724133 15.4566 DUDX -3387.97 -0.918524 15659 LINE MINIMIZER REDUCING GRADIENT FROM 2991.61 TO 2.99161 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 1433.8923 1640.2105 2934.4185 135.8053 -38.9513 -985.6996 0.0000 9269.0905 0.0000 14388.7662 0.0000 14388.7662 14388.7662 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00278695 DU 0 13.9519 DUDX -2991.61 -2991.61 13016.1 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 1431.0259 1640.2695 2926.4032 135.4962 -38.9525 -986.7027 0.0000 9266.4939 0.0000 14374.0337 0.0000 14374.0337 14374.0337 0.0000 LINE MINIMIZER BRACKET: DX 0.000521239 0.00226571 DU -0.780664 14.7325 DUDX -2991.61 -3.15614 13016.1 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 1430.9841 1640.0455 2926.5619 135.4481 -38.9524 -986.6602 0.0000 9266.7531 0.0000 14374.1802 0.0000 14374.1802 14374.1802 0.0000 LINE MINIMIZER BRACKET: DX 0.000521239 0.000226571 DU -0.780664 0.14654 DUDX -2991.61 -3.15614 1296.62 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 1431.0185 1640.2450 2926.4126 135.4906 -38.9524 -986.6990 0.0000 9266.5198 0.0000 14374.0351 0.0000 14374.0351 14374.0351 0.0000 LINE MINIMIZER BRACKET: DX 0.000521239 2.26571e-05 DU -0.780664 0.00141962 DUDX -2991.61 -3.15614 126.802 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 1431.0252 1640.2671 2926.4041 135.4957 -38.9525 -986.7023 0.0000 9266.4965 0.0000 14374.0337 0.0000 14374.0337 14374.0337 0.0000 LINE MINIMIZER BRACKET: DX 0.000521239 2.26571e-06 DU -0.780664 1.50715e-05 DUDX -2991.61 -3.15614 9.83941 PRESSURE: 1160 0 0 0 0 0 0 0 0 0 GPRESSURE: 1160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1160 1431.0258 1640.2691 2926.4033 135.4962 -38.9525 -986.7026 0.0000 9266.4943 0.0000 14374.0337 0.0000 14374.0337 14374.0337 0.0000 LINE MINIMIZER BRACKET: DX 0.000521239 3.64541e-07 DU -0.780664 2.58123e-05 DUDX -2991.61 -3.15614 -1.06524 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 1431.0259 1640.2695 2926.4032 135.4962 -38.9525 -986.7027 0.0000 9266.4939 0.0000 14374.0337 0.0000 14374.0337 14374.0337 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3710.57 TO 3.71057 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 1433.9443 1641.1880 2934.8366 135.6929 -38.9489 -986.2301 0.0000 9269.9008 0.0000 14390.3835 0.0000 14390.3835 14390.3835 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00231093 DU 0 16.3498 DUDX -3710.57 -3710.57 17885.2 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 1430.7388 1639.8671 2925.9997 135.3235 -38.9520 -986.7610 0.0000 9267.0787 0.0000 14373.2947 0.0000 14373.2947 14373.2947 0.0000 LINE MINIMIZER BRACKET: DX 0.000397516 0.00191342 DU -0.738963 17.0888 DUDX -3710.57 -6.5843 17885.2 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 1430.7172 1639.7563 2926.0796 135.2710 -38.9518 -986.7686 0.0000 9267.3604 0.0000 14373.4642 0.0000 14373.4642 14373.4642 0.0000 LINE MINIMIZER BRACKET: DX 0.000397516 0.000191342 DU -0.738963 0.169459 DUDX -3710.57 -6.5843 1777.93 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 1430.7332 1639.8536 2925.9997 135.3174 -38.9520 -986.7624 0.0000 9267.1069 0.0000 14373.2963 0.0000 14373.2963 14373.2963 0.0000 LINE MINIMIZER BRACKET: DX 0.000397516 1.91342e-05 DU -0.738963 0.00158217 DUDX -3710.57 -6.5843 171.819 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 1430.7382 1639.8657 2925.9996 135.3229 -38.9520 -986.7611 0.0000 9267.0815 0.0000 14373.2947 0.0000 14373.2947 14373.2947 0.0000 LINE MINIMIZER BRACKET: DX 0.000397516 1.91342e-06 DU -0.738963 9.42775e-06 DUDX -3710.57 -6.5843 11.2555 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 1430.7386 1639.8667 2925.9997 135.3233 -38.9520 -986.7610 0.0000 9267.0795 0.0000 14373.2947 0.0000 14373.2947 14373.2947 0.0000 LINE MINIMIZER BRACKET: DX 0.000397516 5.47215e-07 DU -0.738963 1.48586e-06 DUDX -3710.57 -6.5843 -1.48233 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 1430.7388 1639.8671 2925.9997 135.3235 -38.9520 -986.7610 0.0000 9267.0787 0.0000 14373.2947 0.0000 14373.2947 14373.2947 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3448.28 TO 3.44828 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 1433.5862 1639.1171 2936.8960 136.9936 -38.9539 -987.5474 0.0000 9270.7520 0.0000 14390.8436 0.0000 14390.8436 14390.8436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00258527 DU 0 17.5489 DUDX -3448.28 -3448.28 17013.3 PRESSURE: 1170 0 0 0 0 0 0 0 0 0 GPRESSURE: 1170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1170 1430.3879 1639.1812 2925.8791 135.3885 -38.9525 -987.0358 0.0000 9267.6960 0.0000 14372.5445 0.0000 14372.5445 14372.5445 0.0000 LINE MINIMIZER BRACKET: DX 0.000435448 0.00214983 DU -0.750222 18.2991 DUDX -3448.28 2.43514 17013.3 LINE MINIMIZER REDUCING GRADIENT FROM 3975.92 TO 3.97592 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 1433.5613 1640.1319 2936.0772 135.4542 -38.9602 -986.8803 0.0000 9271.6370 0.0000 14391.0212 0.0000 14391.0212 14391.0212 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232696 DU 0 18.4767 DUDX -3975.92 -3975.92 19871 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 1429.9959 1638.7321 2925.6064 135.1986 -38.9540 -987.1589 0.0000 9268.3521 0.0000 14371.7720 0.0000 14371.7720 14371.7720 0.0000 LINE MINIMIZER BRACKET: DX 0.000388204 0.00193876 DU -0.772439 19.2491 DUDX -3975.92 -3.39895 19871 LINE MINIMIZER REDUCING GRADIENT FROM 3618.73 TO 3.61873 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 1432.9158 1641.2778 2936.2743 135.9303 -38.9797 -987.4555 0.0000 9272.6127 0.0000 14392.5756 0.0000 14392.5756 14392.5756 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00269326 DU 0 20.8036 DUDX -3618.73 -3618.73 19092.9 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 1429.5544 1638.5066 2925.1427 135.0781 -38.9583 -987.3602 0.0000 9269.0301 0.0000 14370.9933 0.0000 14370.9933 14370.9933 0.0000 LINE MINIMIZER BRACKET: DX 0.00042961 0.00226365 DU -0.77877 21.5824 DUDX -3618.73 -6.08578 19092.9 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 1429.4605 1638.4842 2925.2279 135.0508 -38.9606 -987.4429 0.0000 9269.3875 0.0000 14371.2075 0.0000 14371.2075 14371.2075 0.0000 LINE MINIMIZER BRACKET: DX 0.00042961 0.000226365 DU -0.77877 0.214223 DUDX -3618.73 -6.08578 1898.98 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 1429.5407 1638.5013 2925.1410 135.0742 -38.9586 -987.3692 0.0000 9269.0658 0.0000 14370.9953 0.0000 14370.9953 14370.9953 0.0000 LINE MINIMIZER BRACKET: DX 0.00042961 2.26365e-05 DU -0.77877 0.00200424 DUDX -3618.73 -6.08578 184.374 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 1429.5530 1638.5060 2925.1424 135.0777 -38.9584 -987.3611 0.0000 9269.0336 0.0000 14370.9933 0.0000 14370.9933 14370.9933 0.0000 LINE MINIMIZER BRACKET: DX 0.00042961 2.26365e-06 DU -0.77877 2.13733e-05 DUDX -3618.73 -6.08578 12.9597 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 1429.5541 1638.5065 2925.1426 135.0780 -38.9583 -987.3603 0.0000 9269.0308 0.0000 14370.9933 0.0000 14370.9933 14370.9933 0.0000 LINE MINIMIZER BRACKET: DX 0.00042961 4.43596e-07 DU -0.77877 8.32636e-06 DUDX -3618.73 -6.08578 -2.35355 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 1429.5544 1638.5066 2925.1427 135.0781 -38.9583 -987.3602 0.0000 9269.0301 0.0000 14370.9933 0.0000 14370.9933 14370.9933 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3917.56 TO 3.91756 PRESSURE: 1180 0 0 0 0 0 0 0 0 0 GPRESSURE: 1180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1180 1432.3390 1640.7659 2936.3788 136.2670 -38.9756 -987.9215 0.0000 9273.6110 0.0000 14392.4646 0.0000 14392.4646 14392.4646 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00262907 DU 0 21.4713 DUDX -3917.56 -3917.56 20272.1 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 1429.0362 1638.1311 2924.7712 135.0327 -38.9614 -987.6235 0.0000 9269.7707 0.0000 14370.1571 0.0000 14370.1571 14370.1571 0.0000 LINE MINIMIZER BRACKET: DX 0.00042615 0.00220292 DU -0.836177 22.3075 DUDX -3917.56 -6.29653 20272.1 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 1428.9158 1638.0495 2924.9106 135.0454 -38.9629 -987.7336 0.0000 9270.1539 0.0000 14370.3786 0.0000 14370.3786 14370.3786 0.0000 LINE MINIMIZER BRACKET: DX 0.00042615 0.000220292 DU -0.836177 0.221503 DUDX -3917.56 -6.29653 2017.29 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 1429.0196 1638.1195 2924.7750 135.0329 -38.9615 -987.6353 0.0000 9269.8090 0.0000 14370.1592 0.0000 14370.1592 14370.1592 0.0000 LINE MINIMIZER BRACKET: DX 0.00042615 2.20292e-05 DU -0.836177 0.00208325 DUDX -3917.56 -6.29653 196.007 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 1429.0345 1638.1299 2924.7715 135.0327 -38.9614 -987.6246 0.0000 9269.7745 0.0000 14370.1571 0.0000 14370.1571 14370.1571 0.0000 LINE MINIMIZER BRACKET: DX 0.00042615 2.20292e-06 DU -0.836177 1.41318e-05 DUDX -3917.56 -6.29653 13.9333 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 1429.0358 1638.1308 2924.7713 135.0327 -38.9614 -987.6237 0.0000 9269.7716 0.0000 14370.1571 0.0000 14370.1571 14370.1571 0.0000 LINE MINIMIZER BRACKET: DX 5.45596e-07 1.65733e-06 DU -6.12982e-06 2.02617e-05 DUDX -6.29653 -1.28624 13.9333 LINE MINIMIZER REDUCING GRADIENT FROM 4084.89 TO 4.08489 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 1435.2297 1640.5539 2936.5940 137.3250 -38.9722 -987.5175 0.0000 9274.7099 0.0000 14397.9229 0.0000 14397.9229 14397.9229 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0026803 DU 0 27.7658 DUDX -4084.89 -4084.89 24764.6 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 1428.8166 1637.6549 2924.0858 135.1029 -38.9632 -987.7796 0.0000 9270.4680 0.0000 14369.3854 0.0000 14369.3854 14369.3854 0.0000 LINE MINIMIZER BRACKET: DX 0.000379004 0.0023013 DU -0.771734 28.5375 DUDX -4084.89 11.0692 24764.6 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 1428.8223 1637.6904 2924.1192 135.0921 -38.9630 -987.7665 0.0000 9270.3983 0.0000 14369.3927 0.0000 14369.3927 14369.3927 0.0000 LINE MINIMIZER BRACKET: DX 3.79004e-05 0.0023013 DU -0.00732651 28.5375 DUDX -398.184 11.0692 24764.6 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 1428.8170 1637.6583 2924.0888 135.1018 -38.9632 -987.7783 0.0000 9270.4610 0.0000 14369.3854 0.0000 14369.3854 14369.3854 0.0000 LINE MINIMIZER BRACKET: DX 3.79004e-06 0.0023013 DU -2.55935e-05 28.5375 DUDX -29.8528 11.0692 24764.6 PRESSURE: 1190 0 0 0 0 0 0 0 0 0 GPRESSURE: 1190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1190 1428.8167 1637.6560 2924.0867 135.1026 -38.9632 -987.7792 0.0000 9270.4658 0.0000 14369.3854 0.0000 14369.3854 14369.3854 0.0000 LINE MINIMIZER BRACKET: DX 1.17699e-06 0.0023013 DU -9.68765e-06 28.5375 DUDX -1.63897 11.0692 24764.6 LINE MINIMIZER REDUCING GRADIENT FROM 3340.48 TO 3.34048 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 1441.7194 1642.3699 2954.6700 138.5131 -38.9824 -989.9810 0.0000 9276.0433 0.0000 14424.3523 0.0000 14424.3523 14424.3523 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359253 DU 0 54.9669 DUDX -3340.48 -3340.48 34085.3 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 1428.9061 1637.3859 2923.5279 135.1158 -38.9653 -988.1428 0.0000 9271.0216 0.0000 14368.8491 0.0000 14368.8491 14368.8491 0.0000 LINE MINIMIZER BRACKET: DX 0.000359253 0.00323328 DU -0.536296 55.5032 DUDX -3340.48 357.155 34085.3 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 1428.8851 1637.4055 2923.5481 135.1112 -38.9651 -988.1079 0.0000 9270.9660 0.0000 14368.8429 0.0000 14368.8429 14368.8429 0.0000 LINE MINIMIZER BRACKET: DX 0.000323328 3.59253e-05 DU -0.54247 0.00617461 DUDX -3340.48 -13.1551 357.155 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 1428.8871 1637.4035 2923.5457 135.1116 -38.9651 -988.1114 0.0000 9270.9716 0.0000 14368.8429 0.0000 14368.8429 14368.8429 0.0000 LINE MINIMIZER BRACKET: DX 0.000323328 3.59253e-06 DU -0.54247 2.10059e-05 DUDX -3340.48 -13.1551 23.8705 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 1428.8858 1637.4048 2923.5473 135.1113 -38.9651 -988.1091 0.0000 9270.9680 0.0000 14368.8429 0.0000 14368.8429 14368.8429 0.0000 LINE MINIMIZER BRACKET: DX 0.000323328 1.24354e-06 DU -0.54247 2.5205e-05 DUDX -3340.48 -13.1551 -0.338949 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 1428.8851 1637.4055 2923.5481 135.1112 -38.9651 -988.1079 0.0000 9270.9660 0.0000 14368.8429 0.0000 14368.8429 14368.8429 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2892.88 TO 2.89288 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 1448.6108 1638.6542 2949.7605 138.8344 -38.9705 -990.3911 0.0000 9277.6377 0.0000 14424.1360 0.0000 14424.1360 14424.1360 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0047171 DU 0 55.2931 DUDX -2892.88 -2892.88 26253.8 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 1429.0225 1636.5328 2923.3044 135.1397 -38.9660 -988.4925 0.0000 9271.6306 0.0000 14368.1715 0.0000 14368.1715 14368.1715 0.0000 LINE MINIMIZER BRACKET: DX 0.00047171 0.00424539 DU -0.671447 55.9645 DUDX -2892.88 45.0417 26253.8 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 1428.9904 1636.6101 2923.2997 135.1334 -38.9659 -988.4556 0.0000 9271.5642 0.0000 14368.1762 0.0000 14368.1762 14368.1762 0.0000 LINE MINIMIZER BRACKET: DX 4.7171e-05 0.00424539 DU -0.00479193 55.9645 DUDX -248.496 45.0417 26253.8 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1200 1429.0173 1636.5445 2923.3032 135.1387 -38.9660 -988.4869 0.0000 9271.6204 0.0000 14368.1713 0.0000 14368.1713 14368.1713 0.0000 LINE MINIMIZER BRACKET: DX 3.99259e-05 7.24508e-06 DU -0.00494691 0.000154974 DUDX -248.496 -0.0396261 45.0417 LINE MINIMIZER REDUCING GRADIENT FROM 3298.1 TO 3.2981 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 1442.1278 1641.3090 2963.2730 136.7423 -38.9322 -992.5949 0.0000 9279.7206 0.0000 14431.6455 0.0000 14431.6455 14431.6455 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00469055 DU 0 63.4742 DUDX -3298.1 -3298.1 30390.1 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 1428.9738 1635.8795 2923.3096 134.8697 -38.9631 -989.0845 0.0000 9272.4271 0.0000 14367.4122 0.0000 14367.4122 14367.4122 0.0000 LINE MINIMIZER BRACKET: DX 0.000469055 0.0042215 DU -0.759092 64.2333 DUDX -3298.1 61.8923 30390.1 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 1428.9647 1635.9346 2923.2691 134.8923 -38.9634 -989.0266 0.0000 9272.3464 0.0000 14367.4172 0.0000 14367.4172 14367.4172 0.0000 LINE MINIMIZER BRACKET: DX 4.69055e-05 0.0042215 DU -0.00496326 64.2333 DUDX -274.232 61.8923 30390.1 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 1428.9719 1635.8894 2923.3015 134.8738 -38.9631 -989.0738 0.0000 9272.4122 0.0000 14367.4119 0.0000 14367.4119 14367.4119 0.0000 LINE MINIMIZER BRACKET: DX 3.82503e-05 8.65529e-06 DU -0.00522838 0.000265118 DUDX -274.232 -0.133487 61.8923 LINE MINIMIZER REDUCING GRADIENT FROM 4674.58 TO 4.67458 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 1443.4671 1639.6575 2945.5652 141.7553 -38.9439 -996.5788 0.0000 9280.9185 0.0000 14415.8410 0.0000 14415.8410 14415.8410 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00329275 DU 0 48.4291 DUDX -4674.58 -4674.58 34065.3 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 1429.0671 1635.0436 2922.7012 135.3516 -38.9614 -990.1515 0.0000 9273.4339 0.0000 14366.4846 0.0000 14366.4846 14366.4846 0.0000 LINE MINIMIZER BRACKET: DX 0.000397068 0.00289568 DU -0.927368 49.3565 DUDX -4674.58 3.42063 34065.3 LINE MINIMIZER REDUCING GRADIENT FROM 4101 TO 4.101 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 1444.2649 1639.1357 2936.7099 142.0736 -38.9523 -993.6596 0.0000 9282.3426 0.0000 14411.9148 0.0000 14411.9148 14411.9148 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366397 DU 0 45.4302 DUDX -4101 -4101 28954.3 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 1428.9767 1634.5926 2921.3561 135.7765 -38.9608 -990.7299 0.0000 9274.5370 0.0000 14365.5482 0.0000 14365.5482 14365.5482 0.0000 LINE MINIMIZER BRACKET: DX 0.000455328 0.00320865 DU -0.936364 46.3666 DUDX -4101 -11.1531 28954.3 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 1429.2484 1634.4383 2920.9334 136.1461 -38.9603 -991.1134 0.0000 9275.3149 0.0000 14366.0074 0.0000 14366.0074 14366.0074 0.0000 LINE MINIMIZER BRACKET: DX 0.000455328 0.000320865 DU -0.936364 0.4592 DUDX -4101 -11.1531 2873.94 PRESSURE: 1210 0 0 0 0 0 0 0 0 0 GPRESSURE: 1210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1210 1428.9914 1634.5711 2921.2943 135.8109 -38.9608 -990.7692 0.0000 9274.6147 0.0000 14365.5525 0.0000 14365.5525 14365.5525 0.0000 LINE MINIMIZER BRACKET: DX 0.000455328 3.20865e-05 DU -0.936364 0.00425165 DUDX -4101 -11.1531 277.243 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 1428.9781 1634.5904 2921.3498 135.7799 -38.9608 -990.7339 0.0000 9274.5448 0.0000 14365.5482 0.0000 14365.5482 14365.5482 0.0000 LINE MINIMIZER BRACKET: DX 0.000455328 3.20865e-06 DU -0.936364 5.97931e-06 DUDX -4101 -11.1531 17.6854 LINE MINIMIZER REDUCING GRADIENT FROM 3651.13 TO 3.65113 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 1435.9036 1630.9494 2937.6170 136.0946 -38.9204 -996.8063 0.0000 9283.9090 0.0000 14388.7469 0.0000 14388.7469 14388.7469 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00402964 DU 0 23.1987 DUDX -3651.13 -3651.13 15150.2 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 1428.9655 1633.1771 2921.1370 135.5043 -38.9539 -992.0634 0.0000 9276.3558 0.0000 14364.1224 0.0000 14364.1224 14364.1224 0.0000 LINE MINIMIZER BRACKET: DX 0.000781913 0.00324772 DU -1.42585 24.6245 DUDX -3651.13 3.81908 15150.2 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 1428.9375 1633.3031 2921.0849 135.5245 -38.9546 -991.9337 0.0000 9276.1746 0.0000 14364.1364 0.0000 14364.1364 14364.1364 0.0000 LINE MINIMIZER BRACKET: DX 7.81913e-05 0.00324772 DU -0.0140105 24.6245 DUDX -361.591 3.81908 15150.2 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 1428.9624 1633.1895 2921.1311 135.5062 -38.9540 -992.0505 0.0000 9276.3377 0.0000 14364.1225 0.0000 14364.1225 14364.1225 0.0000 LINE MINIMIZER BRACKET: DX 7.81913e-06 0.00324772 DU -0.000115685 24.6245 DUDX -32.7203 3.81908 15150.2 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 1428.9652 1633.1784 2921.1364 135.5045 -38.9539 -992.0621 0.0000 9276.3540 0.0000 14364.1224 0.0000 14364.1224 14364.1224 0.0000 LINE MINIMIZER BRACKET: DX 8.02124e-07 0.00324772 DU -3.74359e-06 24.6245 DUDX 0.0707128 3.81908 15150.2 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 1428.9655 1633.1771 2921.1370 135.5043 -38.9539 -992.0634 0.0000 9276.3558 0.0000 14364.1224 0.0000 14364.1224 14364.1224 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 11718.4 TO 11.7184 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 1437.1646 1630.1471 2994.2008 141.6414 -38.9457 -999.8418 0.0000 9285.9894 0.0000 14450.3558 0.0000 14450.3558 14450.3558 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0026611 DU 0 86.2334 DUDX -11718.4 -11718.4 76332.2 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 1428.9572 1631.9447 2920.2891 135.4306 -38.9534 -993.2477 0.0000 9277.6304 0.0000 14362.0508 0.0000 14362.0508 14362.0508 0.0000 LINE MINIMIZER BRACKET: DX 0.000353371 0.00230773 DU -2.07154 88.305 DUDX -11718.4 -0.7207 76332.2 LINE MINIMIZER REDUCING GRADIENT FROM 10049 TO 10.049 PRESSURE: 1220 0 0 0 0 0 0 0 0 0 GPRESSURE: 1220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1220 1444.5612 1628.1864 2976.7617 137.7734 -38.9094 -1000.8114 0.0000 9287.5164 0.0000 14435.0782 0.0000 14435.0782 14435.0782 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00306136 DU 0 73.0274 DUDX -10049 -10049 57606.4 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 1428.5689 1630.1540 2920.4456 135.0166 -38.9476 -994.5493 0.0000 9279.0902 0.0000 14359.7784 0.0000 14359.7784 14359.7784 0.0000 LINE MINIMIZER BRACKET: DX 0.000453693 0.00260767 DU -2.27245 75.2998 DUDX -10049 29.7006 57606.4 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 1428.5653 1630.3138 2920.3007 135.0462 -38.9482 -994.4219 0.0000 9278.9442 0.0000 14359.7999 0.0000 14359.7999 14359.7999 0.0000 LINE MINIMIZER BRACKET: DX 4.53693e-05 0.00260767 DU -0.0215243 75.2998 DUDX -977.656 29.7006 57606.4 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 1428.5681 1630.1698 2920.4298 135.0195 -38.9477 -994.5366 0.0000 9279.0756 0.0000 14359.7785 0.0000 14359.7785 14359.7785 0.0000 LINE MINIMIZER BRACKET: DX 4.53693e-06 0.00260767 DU -0.000105727 75.2998 DUDX -71.0295 29.7006 57606.4 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 1428.5686 1630.1584 2920.4412 135.0174 -38.9477 -994.5457 0.0000 9279.0861 0.0000 14359.7784 0.0000 14359.7784 14359.7784 0.0000 LINE MINIMIZER BRACKET: DX 1.27112e-06 0.00260767 DU -6.91444e-06 75.2998 DUDX 1.47896 29.7006 57606.4 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 1428.5689 1630.1540 2920.4456 135.0166 -38.9476 -994.5493 0.0000 9279.0902 0.0000 14359.7784 0.0000 14359.7784 14359.7784 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 10041.7 TO 10.0417 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 1437.1284 1634.7003 2989.6776 137.4307 -38.9631 -999.8103 0.0000 9289.0149 0.0000 14449.1785 0.0000 14449.1785 14449.1785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00295573 DU 0 89.4001 DUDX -10041.7 -10041.7 70692.4 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 1428.2257 1629.6336 2919.4612 134.5796 -38.9501 -995.3571 0.0000 9280.3225 0.0000 14357.9155 0.0000 14357.9155 14357.9155 0.0000 LINE MINIMIZER BRACKET: DX 0.000368354 0.00258737 DU -1.8629 91.263 DUDX -10041.7 -65.2827 70692.4 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 1428.2251 1629.4534 2920.3930 134.3982 -38.9518 -995.8987 0.0000 9281.1889 0.0000 14358.8081 0.0000 14358.8081 14358.8081 0.0000 LINE MINIMIZER BRACKET: DX 0.000368354 0.000258737 DU -1.8629 0.892594 DUDX -10041.7 -65.2827 6968.43 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 1428.2167 1629.6087 2919.4940 134.5568 -38.9503 -995.4122 0.0000 9280.4091 0.0000 14357.9229 0.0000 14357.9229 14357.9229 0.0000 LINE MINIMIZER BRACKET: DX 0.000368354 2.58737e-05 DU -1.8629 0.00739169 DUDX -10041.7 -65.2827 637.185 PRESSURE: 1230 0 0 0 0 0 0 0 0 0 GPRESSURE: 1230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1230 1428.2247 1629.6311 2919.4639 134.5773 -38.9502 -995.3626 0.0000 9280.3312 0.0000 14357.9154 0.0000 14357.9154 14357.9154 0.0000 LINE MINIMIZER BRACKET: DX 2.58737e-06 2.32864e-05 DU -9.94355e-05 0.00749112 DUDX -65.2827 4.95483 637.185 LINE MINIMIZER REDUCING GRADIENT FROM 9105.59 TO 9.10559 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 1440.4191 1628.5553 2983.8658 142.7541 -38.9340 -1004.8430 0.0000 9290.1295 0.0000 14441.9468 0.0000 14441.9468 14441.9468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313229 DU 0 84.0314 DUDX -9105.59 -9105.59 62370.6 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 1428.1215 1628.3756 2918.9078 134.8329 -38.9487 -996.7342 0.0000 9281.5682 0.0000 14356.1231 0.0000 14356.1231 14356.1231 0.0000 LINE MINIMIZER BRACKET: DX 0.000396868 0.00273542 DU -1.79228 85.8237 DUDX -9105.59 69.2155 62370.6 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 1428.1103 1628.4866 2918.8480 134.7973 -38.9489 -996.5993 0.0000 9281.4444 0.0000 14356.1385 0.0000 14356.1385 14356.1385 0.0000 LINE MINIMIZER BRACKET: DX 3.96868e-05 0.00273542 DU -0.015419 85.8237 DUDX -847.097 69.2155 62370.6 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 1428.1202 1628.3866 2918.9006 134.8293 -38.9487 -996.7208 0.0000 9281.5558 0.0000 14356.1230 0.0000 14356.1230 14356.1230 0.0000 LINE MINIMIZER BRACKET: DX 3.57181e-05 3.96868e-06 DU -0.0155394 0.000120419 DUDX -847.097 -22.4034 69.2155 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 1428.1204 1628.3843 2918.9021 134.8300 -38.9487 -996.7236 0.0000 9281.5585 0.0000 14356.1230 0.0000 14356.1230 14356.1230 0.0000 LINE MINIMIZER BRACKET: DX 3.57181e-05 8.42833e-07 DU -0.0155394 1.50459e-05 DUDX -847.097 -22.4034 -2.94594 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 1428.1202 1628.3866 2918.9006 134.8293 -38.9487 -996.7208 0.0000 9281.5558 0.0000 14356.1230 0.0000 14356.1230 14356.1230 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 9130.92 TO 9.13092 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 1441.0641 1633.3818 2977.9719 138.3786 -38.9199 -1004.2668 0.0000 9291.2266 0.0000 14438.8364 0.0000 14438.8364 14438.8364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303581 DU 0 82.7134 DUDX -9130.92 -9130.92 64489.3 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 1427.9321 1627.8506 2917.9304 134.6462 -38.9457 -997.8386 0.0000 9282.7653 0.0000 14354.3402 0.0000 14354.3402 14354.3402 0.0000 LINE MINIMIZER BRACKET: DX 0.000381008 0.0026548 DU -1.78278 84.4962 DUDX -9130.92 -209.853 64489.3 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 1428.1094 1627.6751 2918.6318 134.6240 -38.9435 -998.5886 0.0000 9283.6087 0.0000 14355.1169 0.0000 14355.1169 14355.1169 0.0000 LINE MINIMIZER BRACKET: DX 0.000381008 0.00026548 DU -1.78278 0.776683 DUDX -9130.92 -209.853 6069.6 PRESSURE: 1240 0 0 0 0 0 0 0 0 0 GPRESSURE: 1240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1240 1427.9384 1627.8257 2917.9493 134.6400 -38.9455 -997.9147 0.0000 9282.8496 0.0000 14354.3430 0.0000 14354.3430 14354.3430 0.0000 LINE MINIMIZER BRACKET: DX 0.000381008 2.6548e-05 DU -1.78278 0.00274716 DUDX -9130.92 -209.853 415.696 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 1427.9339 1627.8421 2917.9355 134.6440 -38.9456 -997.8641 0.0000 9282.7935 0.0000 14354.3393 0.0000 14354.3393 14354.3393 0.0000 LINE MINIMIZER BRACKET: DX 8.89022e-06 1.76578e-05 DU -0.000912367 0.00365953 DUDX -209.853 -0.431587 415.696 LINE MINIMIZER REDUCING GRADIENT FROM 8020.25 TO 8.02025 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 1434.9125 1626.5078 2985.4449 142.8657 -38.9081 -1006.5959 0.0000 9292.2590 0.0000 14436.4857 0.0000 14436.4857 14436.4857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00336539 DU 0 82.1464 DUDX -8020.25 -8020.25 56476.2 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 1427.6275 1626.7277 2917.5525 134.8784 -38.9415 -999.1171 0.0000 9283.9598 0.0000 14352.6873 0.0000 14352.6873 14352.6873 0.0000 LINE MINIMIZER BRACKET: DX 0.000416154 0.00294924 DU -1.65196 83.7984 DUDX -8020.25 74.3797 56476.2 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 1427.6433 1626.8272 2917.4784 134.8450 -38.9419 -998.9940 0.0000 9283.8431 0.0000 14352.7010 0.0000 14352.7010 14352.7010 0.0000 LINE MINIMIZER BRACKET: DX 4.16154e-05 0.00294924 DU -0.0137033 83.7984 DUDX -733.338 74.3797 56476.2 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 1427.6290 1626.7376 2917.5440 134.8749 -38.9416 -999.1048 0.0000 9283.9481 0.0000 14352.6872 0.0000 14352.6872 14352.6872 0.0000 LINE MINIMIZER BRACKET: DX 3.74538e-05 4.16154e-06 DU -0.0138497 0.0001464 DUDX -733.338 -6.37505 74.3797 LINE MINIMIZER REDUCING GRADIENT FROM 8566.96 TO 8.56696 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 1436.7695 1629.9151 2968.8738 137.6597 -38.9028 -1010.9286 0.0000 9293.2085 0.0000 14416.5951 0.0000 14416.5951 14416.5951 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00309356 DU 0 63.9079 DUDX -8566.96 -8566.96 49652.8 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 1427.3828 1626.1682 2917.1735 134.7027 -38.9365 -1001.0480 0.0000 9285.3006 0.0000 14350.7432 0.0000 14350.7432 14350.7432 0.0000 LINE MINIMIZER BRACKET: DX 0.000453415 0.00264015 DU -1.94396 65.8519 DUDX -8566.96 -2.23424 49652.8 LINE MINIMIZER REDUCING GRADIENT FROM 11391 TO 11.391 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 1436.3876 1627.9125 2957.8337 139.8841 -38.9160 -1010.7528 0.0000 9294.2998 0.0000 14406.6489 0.0000 14406.6489 14406.6489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00227214 DU 0 55.9056 DUDX -11391 -11391 59991 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 1427.3620 1625.3354 2916.1346 134.8896 -38.9340 -1002.7788 0.0000 9286.7196 0.0000 14348.7283 0.0000 14348.7283 14348.7283 0.0000 LINE MINIMIZER BRACKET: DX 0.000359514 0.00191263 DU -2.01489 57.9205 DUDX -11391 162.377 59991 PRESSURE: 1250 0 0 0 0 0 0 0 0 0 GPRESSURE: 1250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1250 1427.3396 1625.4000 2916.1092 134.8601 -38.9343 -1002.6091 0.0000 9286.5776 0.0000 14348.7432 0.0000 14348.7432 14348.7432 0.0000 LINE MINIMIZER BRACKET: DX 3.59514e-05 0.00191263 DU -0.0148151 57.9205 DUDX -987.785 162.377 59991 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 1427.3585 1625.3443 2916.1292 134.8853 -38.9340 -1002.7549 0.0000 9286.6995 0.0000 14348.7279 0.0000 14348.7279 14348.7279 0.0000 LINE MINIMIZER BRACKET: DX 3.08704e-05 5.08098e-06 DU -0.015246 0.000430897 DUDX -987.785 -0.106377 162.377 LINE MINIMIZER REDUCING GRADIENT FROM 8294.88 TO 8.29488 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 1434.2569 1624.2071 2970.2594 137.6775 -38.8644 -1011.0811 0.0000 9295.4198 0.0000 14411.8751 0.0000 14411.8751 14411.8751 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303377 DU 0 63.1472 DUDX -8294.88 -8294.88 49866 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 1426.8541 1624.2433 2916.2971 134.6521 -38.9248 -1004.1236 0.0000 9287.9376 0.0000 14346.9359 0.0000 14346.9359 14346.9359 0.0000 LINE MINIMIZER BRACKET: DX 0.000432241 0.00260153 DU -1.79202 64.9392 DUDX -8294.88 3.4889 49866 LINE MINIMIZER REDUCING GRADIENT FROM 8919.33 TO 8.91933 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 1437.6959 1625.2494 2959.7646 139.6314 -38.8829 -1011.1995 0.0000 9296.5174 0.0000 14408.7762 0.0000 14408.7762 14408.7762 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00276011 DU 0 61.8403 DUDX -8919.33 -8919.33 53485.7 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 1426.8384 1623.4822 2915.1723 134.7772 -38.9195 -1005.3141 0.0000 9289.1547 0.0000 14345.1912 0.0000 14345.1912 14345.1912 0.0000 LINE MINIMIZER BRACKET: DX 0.000392958 0.00236715 DU -1.74471 63.5851 DUDX -8919.33 37.7657 53485.7 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 1426.8168 1623.5448 2915.1747 134.7559 -38.9200 -1005.1978 0.0000 9289.0329 0.0000 14345.2073 0.0000 14345.2073 14345.2073 0.0000 LINE MINIMIZER BRACKET: DX 3.92958e-05 0.00236715 DU -0.016109 63.5851 DUDX -857.432 37.7657 53485.7 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 1426.8360 1623.4883 2915.1714 134.7750 -38.9196 -1005.3025 0.0000 9289.1425 0.0000 14345.1912 0.0000 14345.1912 14345.1912 0.0000 LINE MINIMIZER BRACKET: DX 3.92958e-06 0.00236715 DU -2.5528e-05 63.5851 DUDX -51.7478 37.7657 53485.7 LINE MINIMIZER REDUCING GRADIENT FROM 8268.44 TO 8.26844 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 1435.8593 1620.2760 2961.8790 141.3688 -38.8757 -1012.3294 0.0000 9297.6012 0.0000 14405.7792 0.0000 14405.7792 14405.7792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294119 DU 0 60.588 DUDX -8268.44 -8268.44 49352.6 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 1426.8707 1622.1512 2914.4353 135.0495 -38.9139 -1006.4898 0.0000 9290.3494 0.0000 14343.4524 0.0000 14343.4524 14343.4524 0.0000 LINE MINIMIZER BRACKET: DX 0.000421207 0.00251998 DU -1.73882 62.3268 DUDX -8268.44 12.2307 49352.6 PRESSURE: 1260 0 0 0 0 0 0 0 0 0 GPRESSURE: 1260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1260 1426.8484 1622.2718 2914.3969 135.0120 -38.9145 -1006.3738 0.0000 9290.2286 0.0000 14343.4693 0.0000 14343.4693 14343.4693 0.0000 LINE MINIMIZER BRACKET: DX 4.21207e-05 0.00251998 DU -0.0169328 62.3268 DUDX -815.868 12.2307 49352.6 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 1426.8683 1622.1631 2914.4303 135.0457 -38.9140 -1006.4783 0.0000 9290.3373 0.0000 14343.4525 0.0000 14343.4525 14343.4525 0.0000 LINE MINIMIZER BRACKET: DX 4.21207e-06 0.00251998 DU -0.000112222 62.3268 DUDX -70.5789 12.2307 49352.6 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 1426.8704 1622.1531 2914.4345 135.0489 -38.9139 -1006.4880 0.0000 9290.3475 0.0000 14343.4524 0.0000 14343.4524 14343.4524 0.0000 LINE MINIMIZER BRACKET: DX 3.54945e-06 6.62612e-07 DU -0.000121803 9.58115e-06 DUDX -70.5789 -0.796334 12.2307 LINE MINIMIZER REDUCING GRADIENT FROM 8209.8 TO 8.2098 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 1434.2240 1618.9414 2950.9920 139.8028 -38.8972 -1010.2420 0.0000 9298.7062 0.0000 14393.5273 0.0000 14393.5273 14393.5273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00290358 DU 0 50.075 DUDX -8209.8 -8209.8 42531.1 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 1426.4235 1620.5823 2913.8055 135.2414 -38.9120 -1007.2900 0.0000 9291.6904 0.0000 14341.5411 0.0000 14341.5411 14341.5411 0.0000 LINE MINIMIZER BRACKET: DX 0.000468221 0.00243536 DU -1.91128 51.9862 DUDX -8209.8 41.6745 42531.1 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 1426.4400 1620.7211 2913.7545 135.2122 -38.9122 -1007.2132 0.0000 9291.5560 0.0000 14341.5584 0.0000 14341.5584 14341.5584 0.0000 LINE MINIMIZER BRACKET: DX 4.68221e-05 0.00243536 DU -0.0173473 51.9862 DUDX -782.314 41.6745 42531.1 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 1426.4249 1620.5960 2913.7993 135.2383 -38.9120 -1007.2824 0.0000 9291.6770 0.0000 14341.5411 0.0000 14341.5411 14341.5411 0.0000 LINE MINIMIZER BRACKET: DX 4.68221e-06 0.00243536 DU -2.01063e-05 51.9862 DUDX -40.7123 41.6745 42531.1 LINE MINIMIZER REDUCING GRADIENT FROM 8755.45 TO 8.75545 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 1435.4055 1618.5701 2955.8763 136.7775 -38.8358 -1015.3335 0.0000 9299.7956 0.0000 14392.2558 0.0000 14392.2558 14392.2558 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00265744 DU 0 50.7146 DUDX -8755.45 -8755.45 46800.8 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 1426.6672 1619.3444 2913.5151 134.8781 -38.9007 -1008.7376 0.0000 9292.9489 0.0000 14339.7153 0.0000 14339.7153 14339.7153 0.0000 LINE MINIMIZER BRACKET: DX 0.00041788 0.00223956 DU -1.82581 52.5404 DUDX -8755.45 17.0462 46800.8 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 1426.6235 1619.4539 2913.4272 134.9039 -38.9019 -1008.5953 0.0000 9292.8216 0.0000 14339.7329 0.0000 14339.7329 14339.7329 0.0000 LINE MINIMIZER BRACKET: DX 4.1788e-05 0.00223956 DU -0.0176229 52.5404 DUDX -860.149 17.0462 46800.8 PRESSURE: 1270 0 0 0 0 0 0 0 0 0 GPRESSURE: 1270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1270 1426.6626 1619.3552 2913.5051 134.8806 -38.9009 -1008.7234 0.0000 9292.9362 0.0000 14339.7154 0.0000 14339.7154 14339.7154 0.0000 LINE MINIMIZER BRACKET: DX 4.1788e-06 0.00223956 DU -0.000129841 52.5404 DUDX -70.6721 17.0462 46800.8 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 1426.6664 1619.3463 2913.5133 134.8785 -38.9008 -1008.7351 0.0000 9292.9466 0.0000 14339.7153 0.0000 14339.7153 14339.7153 0.0000 LINE MINIMIZER BRACKET: DX 3.4386e-06 7.40196e-07 DU -0.000156157 2.63168e-05 DUDX -70.6721 1.5086 17.0462 LINE MINIMIZER REDUCING GRADIENT FROM 7684.89 TO 7.68489 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 1437.6721 1615.3988 2956.3259 138.6258 -38.8333 -1016.3912 0.0000 9300.7618 0.0000 14393.5600 0.0000 14393.5600 14393.5600 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00289844 DU 0 53.8447 DUDX -7684.89 -7684.89 44548.7 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 1426.8535 1617.8940 2913.3173 134.8605 -38.8916 -1010.0193 0.0000 9294.0858 0.0000 14338.1003 0.0000 14338.1003 14338.1003 0.0000 LINE MINIMIZER BRACKET: DX 0.000424076 0.00247436 DU -1.61497 55.4597 DUDX -7684.89 63.1117 44548.7 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 1426.8130 1618.0258 2913.2358 134.8536 -38.8925 -1009.8934 0.0000 9293.9719 0.0000 14338.1141 0.0000 14338.1141 14338.1141 0.0000 LINE MINIMIZER BRACKET: DX 4.24076e-05 0.00247436 DU -0.0137695 55.4597 DUDX -710.251 63.1117 44548.7 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 1426.8492 1617.9071 2913.3082 134.8597 -38.8917 -1010.0068 0.0000 9294.0745 0.0000 14338.1002 0.0000 14338.1002 14338.1002 0.0000 LINE MINIMIZER BRACKET: DX 3.81668e-05 4.24076e-06 DU -0.0138382 6.87016e-05 DUDX -710.251 -14.2097 63.1117 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 1426.8502 1617.9040 2913.3103 134.8599 -38.8916 -1010.0097 0.0000 9294.0771 0.0000 14338.1002 0.0000 14338.1002 14338.1002 0.0000 LINE MINIMIZER BRACKET: DX 9.90792e-07 3.24997e-06 DU -1.10541e-05 7.97557e-05 DUDX -14.2097 3.8556 63.1117 LINE MINIMIZER REDUCING GRADIENT FROM 7476.21 TO 7.47621 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 1435.3120 1618.4161 2953.6756 135.3830 -38.8346 -1012.6248 0.0000 9301.6903 0.0000 14393.0176 0.0000 14393.0176 14393.0176 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00287777 DU 0 54.9173 DUDX -7476.21 -7476.21 45956.5 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 1426.6851 1617.2113 2912.5404 134.4054 -38.8843 -1010.5369 0.0000 9295.1447 0.0000 14336.5658 0.0000 14336.5658 14336.5658 0.0000 LINE MINIMIZER BRACKET: DX 0.00040503 0.00247274 DU -1.53445 56.4518 DUDX -7476.21 -91.195 45956.5 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 1426.8022 1616.9120 2913.0931 134.2123 -38.8796 -1010.8331 0.0000 9295.7971 0.0000 14337.1038 0.0000 14337.1038 14337.1038 0.0000 LINE MINIMIZER BRACKET: DX 0.00040503 0.000247274 DU -1.53445 0.53799 DUDX -7476.21 -91.195 4445.93 PRESSURE: 1280 0 0 0 0 0 0 0 0 0 GPRESSURE: 1280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1280 1426.6894 1617.1772 2912.5607 134.3832 -38.8838 -1010.5674 0.0000 9295.2099 0.0000 14336.5691 0.0000 14336.5691 14336.5691 0.0000 LINE MINIMIZER BRACKET: DX 0.00040503 2.47274e-05 DU -1.53445 0.00333113 DUDX -7476.21 -91.195 361.545 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 1426.6858 1617.2044 2912.5439 134.4009 -38.8842 -1010.5431 0.0000 9295.1578 0.0000 14336.5656 0.0000 14336.5656 14336.5656 0.0000 LINE MINIMIZER BRACKET: DX 4.99097e-06 1.97364e-05 DU -0.000229264 0.00356039 DUDX -91.195 0.168562 361.545 LINE MINIMIZER REDUCING GRADIENT FROM 7538.47 TO 7.53847 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 1434.4067 1612.9694 2950.8086 143.6007 -38.8667 -1016.8077 0.0000 9302.6303 0.0000 14388.7413 0.0000 14388.7413 14388.7413 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00277888 DU 0 52.1758 DUDX -7538.47 -7538.47 44572.8 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 1426.8083 1615.9195 2911.4060 135.2114 -38.8823 -1011.5960 0.0000 9296.2243 0.0000 14335.0912 0.0000 14335.0912 14335.0912 0.0000 LINE MINIMIZER BRACKET: DX 0.000398044 0.00238084 DU -1.47433 53.6501 DUDX -7538.47 118.526 44572.8 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 1426.7812 1616.0379 2911.4178 135.1226 -38.8825 -1011.4930 0.0000 9296.1176 0.0000 14335.1017 0.0000 14335.1017 14335.1017 0.0000 LINE MINIMIZER BRACKET: DX 3.98044e-05 0.00238084 DU -0.0104605 53.6501 DUDX -643.95 118.526 44572.8 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 1426.8039 1615.9378 2911.4063 135.1975 -38.8823 -1011.5800 0.0000 9296.2077 0.0000 14335.0908 0.0000 14335.0908 14335.0908 0.0000 LINE MINIMIZER BRACKET: DX 3.36183e-05 6.18618e-06 DU -0.0108497 0.000389236 DUDX -643.95 0.072842 118.526 LINE MINIMIZER REDUCING GRADIENT FROM 8523.5 TO 8.5235 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 1434.4284 1614.5092 2937.2537 137.3156 -38.8672 -1017.6659 0.0000 9303.5998 0.0000 14370.5735 0.0000 14370.5735 14370.5735 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024075 DU 0 35.4827 DUDX -8523.5 -8523.5 38039.7 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 1426.8647 1614.8944 2910.5158 135.1142 -38.8803 -1012.8629 0.0000 9297.5572 0.0000 14333.2031 0.0000 14333.2031 14333.2031 0.0000 LINE MINIMIZER BRACKET: DX 0.000441073 0.00196643 DU -1.88779 37.3704 DUDX -8523.5 -30.3764 38039.7 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 1427.0847 1614.5421 2910.9284 135.1455 -38.8793 -1013.4105 0.0000 9298.1596 0.0000 14333.5704 0.0000 14333.5704 14333.5704 0.0000 LINE MINIMIZER BRACKET: DX 0.000441073 0.000196643 DU -1.88779 0.367396 DUDX -8523.5 -30.3764 3768.62 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 1426.8813 1614.8560 2910.5345 135.1154 -38.8802 -1012.9183 0.0000 9297.6174 0.0000 14333.2062 0.0000 14333.2062 14333.2062 0.0000 LINE MINIMIZER BRACKET: DX 0.000441073 1.96643e-05 DU -1.88779 0.00312323 DUDX -8523.5 -30.3764 349.166 PRESSURE: 1290 0 0 0 0 0 0 0 0 0 GPRESSURE: 1290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1290 1426.8663 1614.8905 2910.5174 135.1143 -38.8803 -1012.8685 0.0000 9297.5632 0.0000 14333.2030 0.0000 14333.2030 14333.2030 0.0000 LINE MINIMIZER BRACKET: DX 1.96643e-06 1.76979e-05 DU -6.13884e-05 0.00318462 DUDX -30.3764 7.57429 349.166 LINE MINIMIZER REDUCING GRADIENT FROM 8489.81 TO 8.48981 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 1430.0648 1613.8001 2940.8028 133.8899 -38.8211 -1016.2417 0.0000 9304.8184 0.0000 14368.3134 0.0000 14368.3134 14368.3134 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00236306 DU 0 35.1104 DUDX -8489.81 -8489.81 38021.7 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 1426.4053 1613.9645 2910.2571 134.4122 -38.8703 -1013.6551 0.0000 9298.8777 0.0000 14331.3915 0.0000 14331.3915 14331.3915 0.0000 LINE MINIMIZER BRACKET: DX 0.000429631 0.00193343 DU -1.81146 36.9218 DUDX -8489.81 50.2298 38021.7 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 1426.4306 1614.0426 2910.1667 134.4728 -38.8713 -1013.5799 0.0000 9298.7462 0.0000 14331.4077 0.0000 14331.4077 14331.4077 0.0000 LINE MINIMIZER BRACKET: DX 4.29631e-05 0.00193343 DU -0.0161396 36.9218 DUDX -801.954 50.2298 38021.7 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 1426.4076 1613.9722 2910.2469 134.4182 -38.8704 -1013.6476 0.0000 9298.8645 0.0000 14331.3915 0.0000 14331.3915 14331.3915 0.0000 LINE MINIMIZER BRACKET: DX 3.86668e-05 4.29631e-06 DU -0.0161892 4.95626e-05 DUDX -801.954 -34.9707 50.2298 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 1426.4067 1613.9693 2910.2507 134.4159 -38.8703 -1013.6504 0.0000 9298.8695 0.0000 14331.3915 0.0000 14331.3915 14331.3915 0.0000 LINE MINIMIZER BRACKET: DX 1.6153e-06 2.68101e-06 DU -2.30186e-05 7.25812e-05 DUDX -34.9707 -2.93704 50.2298 LINE MINIMIZER REDUCING GRADIENT FROM 8678.94 TO 8.67894 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 1429.5736 1613.6251 2940.5235 136.7557 -38.8094 -1020.0699 0.0000 9305.9072 0.0000 14367.5058 0.0000 14367.5058 14367.5058 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00225753 DU 0 36.1143 DUDX -8678.94 -8678.94 40753.8 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 1425.9156 1613.1635 2909.9025 134.3768 -38.8604 -1014.9380 0.0000 9300.1028 0.0000 14329.6628 0.0000 14329.6628 14329.6628 0.0000 LINE MINIMIZER BRACKET: DX 0.000397002 0.00186053 DU -1.7287 37.843 DUDX -8678.94 -26.447 40753.8 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 1425.8392 1612.8951 2910.5698 134.4241 -38.8556 -1015.5182 0.0000 9300.6814 0.0000 14330.0357 0.0000 14330.0357 14330.0357 0.0000 LINE MINIMIZER BRACKET: DX 0.000397002 0.000186053 DU -1.7287 0.372956 DUDX -8678.94 -26.447 4036.17 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 1425.9035 1613.1335 2909.9454 134.3796 -38.8599 -1014.9967 0.0000 9300.1606 0.0000 14329.6661 0.0000 14329.6661 14329.6661 0.0000 LINE MINIMIZER BRACKET: DX 0.000397002 1.86053e-05 DU -1.7287 0.0033033 DUDX -8678.94 -26.447 379.597 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1300 1425.9143 1613.1605 2909.9066 134.3771 -38.8603 -1014.9439 0.0000 9300.1085 0.0000 14329.6627 0.0000 14329.6627 14329.6627 0.0000 LINE MINIMIZER BRACKET: DX 1.86053e-06 1.67448e-05 DU -1.97372e-05 0.00332304 DUDX -26.447 14.1552 379.597 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 1425.9147 1613.1613 2909.9054 134.3770 -38.8603 -1014.9422 0.0000 9300.1069 0.0000 14329.6628 0.0000 14329.6628 14329.6628 0.0000 LINE MINIMIZER BRACKET: DX 5.31753e-07 1.67448e-05 DU -1.72946e-05 0.00332304 DUDX 2.55077 14.1552 379.597 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 1425.9143 1613.1605 2909.9066 134.3771 -38.8603 -1014.9439 0.0000 9300.1085 0.0000 14329.6627 0.0000 14329.6627 14329.6627 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 8350.12 TO 8.35012 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 1430.9105 1613.0337 2936.0447 138.3951 -38.8157 -1020.3169 0.0000 9306.8470 0.0000 14366.0984 0.0000 14366.0984 14366.0984 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00227655 DU 0 36.4356 DUDX -8350.12 -8350.12 40320.1 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 1425.7069 1612.4581 2908.8977 134.5888 -38.8534 -1016.0229 0.0000 9301.2594 0.0000 14328.0348 0.0000 14328.0348 14328.0348 0.0000 LINE MINIMIZER BRACKET: DX 0.000390261 0.00188629 DU -1.62798 38.0636 DUDX -8350.12 7.21348 40320.1 LINE MINIMIZER REDUCING GRADIENT FROM 7495.68 TO 7.49568 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 1430.7672 1612.6194 2936.6114 137.5380 -38.8148 -1020.5123 0.0000 9307.6881 0.0000 14365.8971 0.0000 14365.8971 14365.8971 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246121 DU 0 37.8623 DUDX -7495.68 -7495.68 38288.5 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 1425.5631 1611.8530 2907.9370 134.6024 -38.8477 -1016.8973 0.0000 9302.3086 0.0000 14326.5192 0.0000 14326.5192 14326.5192 0.0000 LINE MINIMIZER BRACKET: DX 0.000403168 0.00205804 DU -1.5156 39.3779 DUDX -7495.68 -18.98 38288.5 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 1425.6367 1611.6394 2908.2748 134.6803 -38.8447 -1017.3226 0.0000 9302.8447 0.0000 14326.9087 0.0000 14326.9087 14326.9087 0.0000 LINE MINIMIZER BRACKET: DX 0.000403168 0.000205804 DU -1.5156 0.389503 DUDX -7495.68 -18.98 3805.03 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 1425.5660 1611.8287 2907.9456 134.6080 -38.8474 -1016.9404 0.0000 9302.3622 0.0000 14326.5227 0.0000 14326.5227 14326.5227 0.0000 LINE MINIMIZER BRACKET: DX 0.000403168 2.05804e-05 DU -1.5156 0.00355993 DUDX -7495.68 -18.98 363.221 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 1425.5634 1611.8506 2907.9376 134.6029 -38.8476 -1016.9016 0.0000 9302.3139 0.0000 14326.5192 0.0000 14326.5192 14326.5192 0.0000 LINE MINIMIZER BRACKET: DX 0.000403168 2.05804e-06 DU -1.5156 1.30147e-05 DUDX -7495.68 -18.98 19.2381 LINE MINIMIZER REDUCING GRADIENT FROM 7401.94 TO 7.40194 PRESSURE: 1310 0 0 0 0 0 0 0 0 0 GPRESSURE: 1310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1310 1431.6727 1609.3857 2931.8201 135.9525 -38.8294 -1020.6339 0.0000 9308.6169 0.0000 14357.9846 0.0000 14357.9846 14357.9846 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00241939 DU 0 31.4654 DUDX -7401.94 -7401.94 33204 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 1425.5367 1610.7478 2907.3139 134.4189 -38.8450 -1017.7165 0.0000 9303.4529 0.0000 14324.9087 0.0000 14324.9087 14324.9087 0.0000 LINE MINIMIZER BRACKET: DX 0.000438766 0.00198063 DU -1.61052 33.0759 DUDX -7401.94 54.5105 33204 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 1425.5167 1610.8450 2907.2762 134.4287 -38.8453 -1017.6378 0.0000 9303.3389 0.0000 14324.9226 0.0000 14324.9226 14324.9226 0.0000 LINE MINIMIZER BRACKET: DX 4.38766e-05 0.00198063 DU -0.0139236 33.0759 DUDX -689.392 54.5105 33204 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 1425.5345 1610.7574 2907.3091 134.4198 -38.8450 -1017.7086 0.0000 9303.4415 0.0000 14324.9086 0.0000 14324.9086 14324.9086 0.0000 LINE MINIMIZER BRACKET: DX 3.94889e-05 4.38766e-06 DU -0.0139857 6.20269e-05 DUDX -689.392 -19.862 54.5105 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 1425.5351 1610.7546 2907.3105 134.4195 -38.8450 -1017.7109 0.0000 9303.4449 0.0000 14324.9086 0.0000 14324.9086 14324.9086 0.0000 LINE MINIMIZER BRACKET: DX 1.28164e-06 3.10603e-06 DU -2.02641e-05 8.2291e-05 DUDX -19.862 1.86258 54.5105 LINE MINIMIZER REDUCING GRADIENT FROM 7345.26 TO 7.34526 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 1427.3264 1611.8913 2929.1025 134.8804 -38.8222 -1019.3038 0.0000 9309.8157 0.0000 14354.8903 0.0000 14354.8903 14354.8903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238212 DU 0 29.9817 DUDX -7345.26 -7345.26 32550.6 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 1424.9781 1610.3020 2906.3068 134.0708 -38.8415 -1018.1402 0.0000 9304.6147 0.0000 14323.2907 0.0000 14323.2907 14323.2907 0.0000 LINE MINIMIZER BRACKET: DX 0.000438937 0.00194318 DU -1.61783 31.5996 DUDX -7345.26 -22.0904 32550.6 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 1424.8593 1610.1972 2906.5833 133.9794 -38.8398 -1018.3107 0.0000 9305.1332 0.0000 14323.6021 0.0000 14323.6021 14323.6021 0.0000 LINE MINIMIZER BRACKET: DX 0.000438937 0.000194318 DU -1.61783 0.311331 DUDX -7345.26 -22.0904 3227.2 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 1424.9627 1610.2889 2906.3145 134.0599 -38.8413 -1018.1578 0.0000 9304.6666 0.0000 14323.2935 0.0000 14323.2935 14323.2935 0.0000 LINE MINIMIZER BRACKET: DX 0.000438937 1.94318e-05 DU -1.61783 0.0027291 DUDX -7345.26 -22.0904 302.652 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 1424.9765 1610.3007 2906.3074 134.0697 -38.8415 -1018.1420 0.0000 9304.6199 0.0000 14323.2908 0.0000 14323.2908 14323.2908 0.0000 LINE MINIMIZER BRACKET: DX 0.000438937 1.94318e-06 DU -1.61783 1.4758e-05 DUDX -7345.26 -22.0904 10.3819 PRESSURE: 1320 0 0 0 0 0 0 0 0 0 GPRESSURE: 1320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1320 1424.9775 1610.3015 2906.3070 134.0704 -38.8415 -1018.1409 0.0000 9304.6167 0.0000 14323.2907 0.0000 14323.2907 14323.2907 0.0000 LINE MINIMIZER BRACKET: DX 0.000438937 7.23015e-07 DU -1.61783 5.13145e-06 DUDX -7345.26 -22.0904 -10.0082 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 1424.9781 1610.3020 2906.3068 134.0708 -38.8415 -1018.1402 0.0000 9304.6147 0.0000 14323.2907 0.0000 14323.2907 14323.2907 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7618.44 TO 7.61844 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 1428.1747 1606.4587 2931.3370 136.3689 -38.7827 -1022.6507 0.0000 9311.1437 0.0000 14352.0496 0.0000 14352.0496 14352.0496 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022503 DU 0 28.7588 DUDX -7618.44 -7618.44 32922.5 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 1424.5646 1608.9521 2906.2382 134.0677 -38.8312 -1019.1149 0.0000 9305.8300 0.0000 14321.7065 0.0000 14321.7065 14321.7065 0.0000 LINE MINIMIZER BRACKET: DX 0.000420224 0.00183008 DU -1.58425 30.3431 DUDX -7618.44 69.6296 32922.5 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 1424.5851 1609.0741 2906.1455 134.0591 -38.8322 -1019.0202 0.0000 9305.7084 0.0000 14321.7197 0.0000 14321.7197 14321.7197 0.0000 LINE MINIMIZER BRACKET: DX 4.20224e-05 0.00183008 DU -0.0132012 30.3431 DUDX -696.772 69.6296 32922.5 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 1424.5664 1608.9642 2906.2280 134.0667 -38.8313 -1019.1055 0.0000 9305.8178 0.0000 14321.7064 0.0000 14321.7064 14321.7064 0.0000 LINE MINIMIZER BRACKET: DX 3.78201e-05 4.20224e-06 DU -0.0133172 0.000115953 DUDX -696.772 -6.98646 69.6296 LINE MINIMIZER REDUCING GRADIENT FROM 7402.08 TO 7.40208 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 1428.0054 1609.7644 2929.4666 133.4119 -38.7947 -1022.5909 0.0000 9312.5404 0.0000 14351.8031 0.0000 14351.8031 14351.8031 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00225616 DU 0 30.0968 DUDX -7402.08 -7402.08 34123.1 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 1424.1865 1608.5235 2905.6118 133.5514 -38.8254 -1019.8492 0.0000 9307.0136 0.0000 14320.2122 0.0000 14320.2122 14320.2122 0.0000 LINE MINIMIZER BRACKET: DX 0.000402575 0.00185359 DU -1.49412 31.5909 DUDX -7402.08 -17.7112 34123.1 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 1424.1563 1608.4059 2906.0217 133.3724 -38.8226 -1020.1739 0.0000 9307.5647 0.0000 14320.5245 0.0000 14320.5245 14320.5245 0.0000 LINE MINIMIZER BRACKET: DX 0.000402575 0.000185359 DU -1.49412 0.312277 DUDX -7402.08 -17.7112 3387.99 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 1424.1793 1608.5093 2905.6331 133.5318 -38.8251 -1019.8822 0.0000 9307.0687 0.0000 14320.2151 0.0000 14320.2151 14320.2151 0.0000 LINE MINIMIZER BRACKET: DX 0.000402575 1.85359e-05 DU -1.49412 0.0028447 DUDX -7402.08 -17.7112 322.708 PRESSURE: 1330 0 0 0 0 0 0 0 0 0 GPRESSURE: 1330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1330 1424.1857 1608.5221 2905.6138 133.5494 -38.8253 -1019.8525 0.0000 9307.0191 0.0000 14320.2123 0.0000 14320.2123 14320.2123 0.0000 LINE MINIMIZER BRACKET: DX 0.000402575 1.85359e-06 DU -1.49412 1.45869e-06 DUDX -7402.08 -17.7112 16.3292 LINE MINIMIZER REDUCING GRADIENT FROM 6987.59 TO 6.98759 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 1426.9527 1605.2835 2927.6907 137.3238 -38.8045 -1023.5090 0.0000 9313.8847 0.0000 14348.8219 0.0000 14348.8219 14348.8219 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232546 DU 0 28.6097 DUDX -6987.59 -6987.59 31435.5 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 1423.8631 1607.3545 2904.9019 133.8323 -38.8222 -1020.6381 0.0000 9308.2589 0.0000 14318.7504 0.0000 14318.7504 14318.7504 0.0000 LINE MINIMIZER BRACKET: DX 0.000421177 0.00190428 DU -1.46183 30.0715 DUDX -6987.59 40.9774 31435.5 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 1423.8790 1607.4597 2904.8784 133.7960 -38.8225 -1020.5620 0.0000 9308.1349 0.0000 14318.7635 0.0000 14318.7635 14318.7635 0.0000 LINE MINIMIZER BRACKET: DX 4.21177e-05 0.00190428 DU -0.0130296 30.0715 DUDX -660.538 40.9774 31435.5 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 1423.8646 1607.3649 2904.8986 133.8286 -38.8222 -1020.6305 0.0000 9308.2465 0.0000 14318.7504 0.0000 14318.7504 14318.7504 0.0000 LINE MINIMIZER BRACKET: DX 3.79059e-05 4.21177e-06 DU -0.0130883 5.87259e-05 DUDX -660.538 -29.1606 40.9774 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 1423.8641 1607.3614 2904.8997 133.8298 -38.8222 -1020.6331 0.0000 9308.2507 0.0000 14318.7504 0.0000 14318.7504 14318.7504 0.0000 LINE MINIMIZER BRACKET: DX 1.42467e-06 2.7871e-06 DU -4.48907e-06 6.3215e-05 DUDX -29.1606 -5.4354 40.9774 LINE MINIMIZER REDUCING GRADIENT FROM 6866.14 TO 6.86614 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 1429.0045 1606.2940 2925.2539 133.6031 -38.8385 -1024.6694 0.0000 9315.2515 0.0000 14345.8991 0.0000 14345.8991 14345.8991 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232263 DU 0 27.1487 DUDX -6866.14 -6866.14 30223 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 1423.7898 1606.5661 2904.2865 133.4150 -38.8259 -1021.4986 0.0000 9309.5423 0.0000 14317.2752 0.0000 14317.2752 14317.2752 0.0000 LINE MINIMIZER BRACKET: DX 0.000429737 0.00189289 DU -1.47514 28.6239 DUDX -6866.14 1.14922 30223 LINE MINIMIZER REDUCING GRADIENT FROM 7268.76 TO 7.26876 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 1430.5550 1602.5955 2926.3818 136.8587 -38.8072 -1028.5381 0.0000 9316.6263 0.0000 14345.6720 0.0000 14345.6720 14345.6720 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215274 DU 0 28.3967 DUDX -7268.76 -7268.76 33551.9 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 1424.1957 1605.3076 2903.6278 133.6524 -38.8231 -1022.8670 0.0000 9310.7970 0.0000 14315.8905 0.0000 14315.8905 14315.8905 0.0000 LINE MINIMIZER BRACKET: DX 0.000382403 0.00177034 DU -1.38473 29.7815 DUDX -7268.76 23.906 33551.9 PRESSURE: 1340 0 0 0 0 0 0 0 0 0 GPRESSURE: 1340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1340 1424.1397 1605.4227 2903.6041 133.6214 -38.8234 -1022.7324 0.0000 9310.6715 0.0000 14315.9035 0.0000 14315.9035 14315.9035 0.0000 LINE MINIMIZER BRACKET: DX 3.82403e-05 0.00177034 DU -0.013011 29.7815 DUDX -704.654 23.906 33551.9 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 1424.1900 1605.3190 2903.6246 133.6493 -38.8232 -1022.8536 0.0000 9310.7845 0.0000 14315.8905 0.0000 14315.8905 14315.8905 0.0000 LINE MINIMIZER BRACKET: DX 3.82403e-06 0.00177034 DU -3.75881e-05 29.7815 DUDX -48.9424 23.906 33551.9 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 1424.1937 1605.3117 2903.6266 133.6513 -38.8231 -1022.8622 0.0000 9310.7926 0.0000 14315.8905 0.0000 14315.8905 14315.8905 0.0000 LINE MINIMIZER BRACKET: DX 2.46912e-06 1.35492e-06 DU -5.3318e-05 1.57299e-05 DUDX -48.9424 -1.90513 23.906 LINE MINIMIZER REDUCING GRADIENT FROM 6625.07 TO 6.62507 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 1427.1179 1603.3771 2922.8635 135.9537 -38.7875 -1027.3908 0.0000 9317.9364 0.0000 14341.0704 0.0000 14341.0704 14341.0704 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00231752 DU 0 25.1799 DUDX -6625.07 -6625.07 28476.2 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 1423.8275 1604.3548 2903.0277 133.7293 -38.8170 -1023.8363 0.0000 9312.1418 0.0000 14314.4278 0.0000 14314.4278 14314.4278 0.0000 LINE MINIMIZER BRACKET: DX 0.000438927 0.00187859 DU -1.46266 26.6425 DUDX -6625.07 -34.9455 28476.2 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 1423.8018 1604.0295 2903.3732 133.8134 -38.8143 -1024.2366 0.0000 9312.7198 0.0000 14314.6869 0.0000 14314.6869 14314.6869 0.0000 LINE MINIMIZER BRACKET: DX 0.000438927 0.000187859 DU -1.46266 0.259097 DUDX -6625.07 -34.9455 2794.34 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 1423.8214 1604.3200 2903.0460 133.7363 -38.8167 -1023.8767 0.0000 9312.1995 0.0000 14314.4298 0.0000 14314.4298 14314.4298 0.0000 LINE MINIMIZER BRACKET: DX 0.000438927 1.87859e-05 DU -1.46266 0.00196065 DUDX -6625.07 -34.9455 247.747 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 1423.8267 1604.3504 2903.0298 133.7302 -38.8170 -1023.8413 0.0000 9312.1490 0.0000 14314.4277 0.0000 14314.4277 14314.4277 0.0000 LINE MINIMIZER BRACKET: DX 2.35614e-06 1.64298e-05 DU -6.42099e-05 0.00202486 DUDX -34.9455 0.507086 247.747 LINE MINIMIZER REDUCING GRADIENT FROM 6916.51 TO 6.91651 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 1424.0581 1603.3970 2922.1746 134.6873 -38.7916 -1025.8433 0.0000 9319.3519 0.0000 14339.0340 0.0000 14339.0340 14339.0340 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217457 DU 0 24.6062 DUDX -6916.51 -6916.51 29545.1 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 1422.8974 1603.6206 2902.5721 133.5452 -38.8127 -1024.3332 0.0000 9313.5114 0.0000 14313.0007 0.0000 14313.0007 14313.0007 0.0000 LINE MINIMIZER BRACKET: DX 0.000412474 0.0017621 DU -1.42705 26.0333 DUDX -6916.51 -2.2069 29545.1 LINE MINIMIZER REDUCING GRADIENT FROM 6229.98 TO 6.22998 PRESSURE: 1350 0 0 0 0 0 0 0 0 0 GPRESSURE: 1350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1350 1428.4689 1604.1427 2925.0932 135.7546 -38.7576 -1034.1339 0.0000 9320.7888 0.0000 14341.3567 0.0000 14341.3567 14341.3567 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235487 DU 0 28.356 DUDX -6229.98 -6229.98 30356.7 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 1423.0983 1603.1976 2902.0542 133.5547 -38.8039 -1026.1057 0.0000 9314.7487 0.0000 14311.7440 0.0000 14311.7440 14311.7440 0.0000 LINE MINIMIZER BRACKET: DX 0.000401468 0.0019534 DU -1.25672 29.6128 DUDX -6229.98 -26.2377 30356.7 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 1423.3072 1603.0678 2902.4465 133.6142 -38.7995 -1026.9530 0.0000 9315.3512 0.0000 14312.0345 0.0000 14312.0345 14312.0345 0.0000 LINE MINIMIZER BRACKET: DX 0.000401468 0.00019534 DU -1.25672 0.290521 DUDX -6229.98 -26.2377 3001.77 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 1423.1159 1603.1824 2902.0744 133.5591 -38.8034 -1026.1908 0.0000 9314.8090 0.0000 14311.7465 0.0000 14311.7465 14311.7465 0.0000 LINE MINIMIZER BRACKET: DX 0.000401468 1.9534e-05 DU -1.25672 0.00247874 DUDX -6229.98 -26.2377 276.298 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 1423.1000 1603.1960 2902.0560 133.5551 -38.8038 -1026.1142 0.0000 9314.7548 0.0000 14311.7440 0.0000 14311.7440 14311.7440 0.0000 LINE MINIMIZER BRACKET: DX 1.9534e-06 1.75806e-05 DU -1.5138e-05 0.00249388 DUDX -26.2377 4.0131 276.298 LINE MINIMIZER REDUCING GRADIENT FROM 6467.4 TO 6.4674 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 1429.8879 1602.3272 2918.2536 135.9039 -38.7838 -1033.8211 0.0000 9322.1006 0.0000 14335.8683 0.0000 14335.8683 14335.8683 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220881 DU 0 24.1243 DUDX -6467.4 -6467.4 28058.7 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 1423.4091 1602.4766 2901.1975 133.6808 -38.8007 -1027.6486 0.0000 9316.1172 0.0000 14310.4319 0.0000 14310.4319 14310.4319 0.0000 LINE MINIMIZER BRACKET: DX 0.000410749 0.00179806 DU -1.3121 25.4364 DUDX -6467.4 69.3143 28058.7 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 1423.3586 1602.5371 2901.2023 133.6617 -38.8010 -1027.4973 0.0000 9315.9809 0.0000 14310.4424 0.0000 14310.4424 14310.4424 0.0000 LINE MINIMIZER BRACKET: DX 4.10749e-05 0.00179806 DU -0.010519 25.4364 DUDX -581.848 69.3143 28058.7 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 1423.4035 1602.4829 2901.1971 133.6787 -38.8007 -1027.6325 0.0000 9316.1027 0.0000 14310.4317 0.0000 14310.4317 14310.4317 0.0000 LINE MINIMIZER BRACKET: DX 3.67002e-05 4.37462e-06 DU -0.0106766 0.00015754 DUDX -581.848 -0.0104073 69.3143 LINE MINIMIZER REDUCING GRADIENT FROM 6339.73 TO 6.33973 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 1425.5798 1601.0583 2923.7476 134.3704 -38.7765 -1031.4395 0.0000 9323.4877 0.0000 14338.0278 0.0000 14338.0278 14338.0278 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219616 DU 0 27.5961 DUDX -6339.73 -6339.73 31618.8 PRESSURE: 1360 0 0 0 0 0 0 0 0 0 GPRESSURE: 1360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1360 1423.0424 1601.7731 2900.8019 133.4659 -38.7972 -1028.3688 0.0000 9317.3376 0.0000 14309.2550 0.0000 14309.2550 14309.2550 0.0000 LINE MINIMIZER BRACKET: DX 0.000368231 0.00182793 DU -1.17673 28.7728 DUDX -6339.73 -45.5451 31618.8 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 1422.9716 1601.4913 2901.2248 133.4094 -38.7953 -1028.7197 0.0000 9317.9512 0.0000 14309.5333 0.0000 14309.5333 14309.5333 0.0000 LINE MINIMIZER BRACKET: DX 0.000368231 0.000182793 DU -1.17673 0.278349 DUDX -6339.73 -45.5451 3092.12 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 1423.0321 1601.7429 2900.8257 133.4588 -38.7970 -1028.4044 0.0000 9317.3990 0.0000 14309.2570 0.0000 14309.2570 14309.2570 0.0000 LINE MINIMIZER BRACKET: DX 0.000368231 1.82793e-05 DU -1.17673 0.00201806 DUDX -6339.73 -45.5451 267.828 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 1423.0409 1601.7687 2900.8051 133.4648 -38.7971 -1028.3740 0.0000 9317.3466 0.0000 14309.2549 0.0000 14309.2549 14309.2549 0.0000 LINE MINIMIZER BRACKET: DX 2.66929e-06 1.561e-05 DU -3.73534e-05 0.00205541 DUDX -45.5451 0.21068 267.828 LINE MINIMIZER REDUCING GRADIENT FROM 5759.29 TO 5.75929 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 1429.1175 1601.0704 2917.5282 135.7943 -38.7747 -1036.3119 0.0000 9324.7047 0.0000 14333.1284 0.0000 14333.1284 14333.1284 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235015 DU 0 23.8735 DUDX -5759.29 -5759.29 25991.1 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 1423.1843 1601.0900 2900.2105 133.5766 -38.7936 -1029.9059 0.0000 9318.6744 0.0000 14308.0362 0.0000 14308.0362 14308.0362 0.0000 LINE MINIMIZER BRACKET: DX 0.000425164 0.00192498 DU -1.21872 25.0922 DUDX -5759.29 23.2517 25991.1 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 1423.1510 1601.1469 2900.1974 133.5592 -38.7940 -1029.7546 0.0000 9318.5415 0.0000 14308.0475 0.0000 14308.0475 14308.0475 0.0000 LINE MINIMIZER BRACKET: DX 4.25164e-05 0.00192498 DU -0.0112833 25.0922 DUDX -554.191 23.2517 25991.1 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 1423.1808 1601.0956 2900.2085 133.5748 -38.7937 -1029.8908 0.0000 9318.6611 0.0000 14308.0362 0.0000 14308.0362 14308.0362 0.0000 LINE MINIMIZER BRACKET: DX 4.25164e-06 0.00192498 DU -9.18514e-06 25.0922 DUDX -34.4845 23.2517 25991.1 LINE MINIMIZER REDUCING GRADIENT FROM 5143.4 TO 5.1434 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 1428.2983 1601.7844 2923.0110 134.1791 -38.7613 -1037.6207 0.0000 9325.8966 0.0000 14336.7874 0.0000 14336.7874 14336.7874 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00256917 DU 0 28.7511 DUDX -5143.4 -5143.4 27570.8 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 1423.2194 1600.7625 2899.8555 133.3414 -38.7891 -1031.1952 0.0000 9319.7973 0.0000 14306.9918 0.0000 14306.9918 14306.9918 0.0000 LINE MINIMIZER BRACKET: DX 0.000404495 0.00216467 DU -1.04443 29.7956 DUDX -5143.4 -17.8861 27570.8 PRESSURE: 1370 0 0 0 0 0 0 0 0 0 GPRESSURE: 1370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1370 1423.3576 1600.6520 2900.2695 133.2670 -38.7865 -1031.8799 0.0000 9320.4058 0.0000 14307.2854 0.0000 14307.2854 14307.2854 0.0000 LINE MINIMIZER BRACKET: DX 0.000404495 0.000216467 DU -1.04443 0.29362 DUDX -5143.4 -17.8861 2731.49 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 1423.2295 1600.7493 2899.8780 133.3324 -38.7888 -1031.2641 0.0000 9319.8581 0.0000 14306.9944 0.0000 14306.9944 14306.9944 0.0000 LINE MINIMIZER BRACKET: DX 0.000404495 2.16467e-05 DU -1.04443 0.00257092 DUDX -5143.4 -17.8861 256.855 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 1423.2204 1600.7612 2899.8576 133.3405 -38.7891 -1031.2021 0.0000 9319.8033 0.0000 14306.9917 0.0000 14306.9917 14306.9917 0.0000 LINE MINIMIZER BRACKET: DX 2.16467e-06 1.9482e-05 DU -4.97086e-05 0.00262063 DUDX -17.8861 9.58598 256.855 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 1423.2202 1600.7614 2899.8573 133.3406 -38.7891 -1031.2011 0.0000 9319.8024 0.0000 14306.9918 0.0000 14306.9918 14306.9918 0.0000 LINE MINIMIZER BRACKET: DX 3.18752e-07 1.9482e-05 DU -2.77637e-05 0.00262063 DUDX 5.54063 9.58598 256.855 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 1423.2204 1600.7612 2899.8576 133.3405 -38.7891 -1031.2021 0.0000 9319.8033 0.0000 14306.9917 0.0000 14306.9917 14306.9917 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4689.95 TO 4.68995 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 1423.0489 1596.5516 2915.7952 136.1360 -38.7185 -1034.8101 0.0000 9326.8186 0.0000 14324.8216 0.0000 14324.8216 14324.8216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00271428 DU 0 17.8299 DUDX -4689.95 -4689.95 17734.2 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 1422.4820 1599.4024 2899.7479 133.6052 -38.7750 -1032.0489 0.0000 9321.2608 0.0000 14305.6744 0.0000 14305.6744 14305.6744 0.0000 LINE MINIMIZER BRACKET: DX 0.000565324 0.00214895 DU -1.31734 19.1472 DUDX -4689.95 25.6593 17734.2 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 1422.5392 1599.5269 2899.6769 133.5712 -38.7764 -1031.9665 0.0000 9321.1150 0.0000 14305.6862 0.0000 14305.6862 14305.6862 0.0000 LINE MINIMIZER BRACKET: DX 5.65324e-05 0.00214895 DU -0.0118299 19.1472 DUDX -444.913 25.6593 17734.2 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 1422.4875 1599.4147 2899.7400 133.6017 -38.7751 -1032.0407 0.0000 9321.2463 0.0000 14305.6744 0.0000 14305.6744 14305.6744 0.0000 LINE MINIMIZER BRACKET: DX 5.08792e-05 5.65324e-06 DU -0.0118411 1.12085e-05 DUDX -444.913 -21.3879 25.6593 LINE MINIMIZER REDUCING GRADIENT FROM 6978.31 TO 6.97831 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 1424.6551 1597.0993 2909.0506 134.1002 -38.7355 -1036.0763 0.0000 9328.1479 0.0000 14318.2413 0.0000 14318.2413 14318.2413 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00180472 DU 0 12.5669 DUDX -6978.31 -6978.31 20939.6 PRESSURE: 1380 0 0 0 0 0 0 0 0 0 GPRESSURE: 1380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1380 1422.2707 1598.3073 2899.0205 133.4387 -38.7659 -1033.1464 0.0000 9322.9694 0.0000 14304.0942 0.0000 14304.0942 14304.0942 0.0000 LINE MINIMIZER BRACKET: DX 0.000451666 0.00135306 DU -1.58014 14.147 DUDX -6978.31 -14.6338 20939.6 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 1422.3043 1598.0443 2899.1999 133.4273 -38.7631 -1033.4652 0.0000 9323.4862 0.0000 14304.2337 0.0000 14304.2337 14304.2337 0.0000 LINE MINIMIZER BRACKET: DX 0.000451666 0.000135306 DU -1.58014 0.139472 DUDX -6978.31 -14.6338 2076.07 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 1422.2720 1598.2796 2899.0302 133.4367 -38.7656 -1033.1785 0.0000 9323.0211 0.0000 14304.0954 0.0000 14304.0954 14304.0954 0.0000 LINE MINIMIZER BRACKET: DX 0.000451666 1.35306e-05 DU -1.58014 0.00119373 DUDX -6978.31 -14.6338 194.344 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 1422.2708 1598.3046 2899.0213 133.4385 -38.7659 -1033.1496 0.0000 9322.9746 0.0000 14304.0942 0.0000 14304.0942 14304.0942 0.0000 LINE MINIMIZER BRACKET: DX 1.35306e-06 1.21775e-05 DU -3.11333e-05 0.00122486 DUDX -14.6338 6.26299 194.344 LINE MINIMIZER REDUCING GRADIENT FROM 6758.7 TO 6.7587 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 1425.2629 1594.0462 2913.2897 135.8833 -38.7586 -1039.2244 0.0000 9329.8184 0.0000 14320.3175 0.0000 14320.3175 14320.3175 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182288 DU 0 16.2233 DUDX -6758.7 -6758.7 24478.4 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 1422.3309 1596.9547 2898.6820 133.6672 -38.7649 -1034.5484 0.0000 9324.4479 0.0000 14302.7693 0.0000 14302.7693 14302.7693 0.0000 LINE MINIMIZER BRACKET: DX 0.000393405 0.00142947 DU -1.32488 17.5482 DUDX -6758.7 20.4083 24478.4 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 1422.3104 1597.0790 2898.6308 133.6369 -38.7650 -1034.4107 0.0000 9324.3005 0.0000 14302.7818 0.0000 14302.7818 14302.7818 0.0000 LINE MINIMIZER BRACKET: DX 3.93405e-05 0.00142947 DU -0.0125087 17.5482 DUDX -656.793 20.4083 24478.4 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 1422.3287 1596.9670 2898.6760 133.6641 -38.7649 -1034.5347 0.0000 9324.4332 0.0000 14302.7694 0.0000 14302.7694 14302.7694 0.0000 LINE MINIMIZER BRACKET: DX 3.93405e-06 0.00142947 DU -4.6414e-05 17.5482 DUDX -47.304 20.4083 24478.4 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 1422.3302 1596.9586 2898.6801 133.6662 -38.7649 -1034.5440 0.0000 9324.4432 0.0000 14302.7693 0.0000 14302.7693 14302.7693 0.0000 LINE MINIMIZER BRACKET: DX 2.6876e-06 1.24645e-06 DU -7.09821e-05 2.45681e-05 DUDX -47.304 -1.04529 20.4083 LINE MINIMIZER REDUCING GRADIENT FROM 5822.31 TO 5.82231 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 1424.4507 1594.2625 2913.7532 134.0212 -38.7358 -1037.7679 0.0000 9331.2811 0.0000 14321.2650 0.0000 14321.2650 14321.2650 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00207599 DU 0 18.4957 DUDX -5822.31 -5822.31 23756.5 PRESSURE: 1390 0 0 0 0 0 0 0 0 0 GPRESSURE: 1390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1390 1422.0186 1595.9998 2898.3145 133.4597 -38.7598 -1035.2578 0.0000 9325.7910 0.0000 14301.5660 0.0000 14301.5660 14301.5660 0.0000 LINE MINIMIZER BRACKET: DX 0.000410242 0.00166575 DU -1.20327 19.699 DUDX -5822.31 -37.9171 23756.5 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 1421.9947 1595.6704 2898.6320 133.4146 -38.7576 -1035.5368 0.0000 9326.3388 0.0000 14301.7561 0.0000 14301.7561 14301.7561 0.0000 LINE MINIMIZER BRACKET: DX 0.000410242 0.000166575 DU -1.20327 0.190078 DUDX -5822.31 -37.9171 2320.97 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 1422.0135 1595.9653 2898.3341 133.4542 -38.7595 -1035.2859 0.0000 9325.8458 0.0000 14301.5674 0.0000 14301.5674 14301.5674 0.0000 LINE MINIMIZER BRACKET: DX 0.000410242 1.66575e-05 DU -1.20327 0.00134784 DUDX -5822.31 -37.9171 197.709 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 1422.0177 1595.9942 2898.3175 133.4588 -38.7597 -1035.2623 0.0000 9325.7998 0.0000 14301.5660 0.0000 14301.5660 14301.5660 0.0000 LINE MINIMIZER BRACKET: DX 2.65755e-06 1.4e-05 DU -4.10461e-05 0.00138889 DUDX -37.9171 -0.32913 197.709 LINE MINIMIZER REDUCING GRADIENT FROM 5741.23 TO 5.74123 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 1424.2833 1593.2249 2913.3354 134.4350 -38.7157 -1039.2040 0.0000 9332.6329 0.0000 14319.9918 0.0000 14319.9918 14319.9918 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020592 DU 0 18.4258 DUDX -5741.23 -5741.23 23362.3 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 1421.8123 1595.0538 2897.9142 133.3763 -38.7517 -1036.1089 0.0000 9327.1317 0.0000 14300.4277 0.0000 14300.4277 14300.4277 0.0000 LINE MINIMIZER BRACKET: DX 0.000402413 0.00165678 DU -1.13826 19.5641 DUDX -5741.23 74.338 23362.3 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 1421.8187 1595.1391 2897.8800 133.3785 -38.7525 -1036.0259 0.0000 9326.9985 0.0000 14300.4364 0.0000 14300.4364 14300.4364 0.0000 LINE MINIMIZER BRACKET: DX 4.02413e-05 0.00165678 DU -0.00866694 19.5641 DUDX -504.581 74.338 23362.3 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 1421.8130 1595.0646 2897.9089 133.3765 -38.7518 -1036.0982 0.0000 9327.1146 0.0000 14300.4276 0.0000 14300.4276 14300.4276 0.0000 LINE MINIMIZER BRACKET: DX 3.50785e-05 5.16281e-06 DU -0.00885394 0.000187003 DUDX -504.581 0.0986911 74.338 LINE MINIMIZER REDUCING GRADIENT FROM 5862.51 TO 5.86251 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 1423.1795 1594.0418 2910.0274 135.6988 -38.7129 -1040.5334 0.0000 9333.9074 0.0000 14317.6087 0.0000 14317.6087 14317.6087 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197131 DU 0 17.1812 DUDX -5862.51 -5862.51 23277 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 1421.5120 1594.4722 2897.0466 133.5622 -38.7446 -1037.0603 0.0000 9328.4770 0.0000 14299.2651 0.0000 14299.2651 14299.2651 0.0000 LINE MINIMIZER BRACKET: DX 0.000396377 0.00157494 DU -1.16244 18.3436 DUDX -5862.51 -1.84713 23277 LINE MINIMIZER REDUCING GRADIENT FROM 6020.7 TO 6.0207 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1400 1423.0153 1590.4983 2908.2773 134.9202 -38.7178 -1041.3978 0.0000 9335.1373 0.0000 14311.7329 0.0000 14311.7329 14311.7329 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187689 DU 0 12.4677 DUDX -6020.7 -6020.7 19065.1 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 1421.2404 1593.1229 2896.7896 133.6432 -38.7388 -1038.1704 0.0000 9330.0566 0.0000 14297.9435 0.0000 14297.9435 14297.9435 0.0000 LINE MINIMIZER BRACKET: DX 0.000446174 0.00143072 DU -1.32165 13.7894 DUDX -6020.7 79.5771 19065.1 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 1421.2500 1593.2465 2896.7312 133.6283 -38.7394 -1038.0616 0.0000 9329.8986 0.0000 14297.9535 0.0000 14297.9535 14297.9535 0.0000 LINE MINIMIZER BRACKET: DX 4.46174e-05 0.00143072 DU -0.00999388 13.7894 DUDX -526.046 79.5771 19065.1 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 1421.2414 1593.1389 2896.7809 133.6412 -38.7389 -1038.1562 0.0000 9330.0358 0.0000 14297.9432 0.0000 14297.9432 14297.9432 0.0000 LINE MINIMIZER BRACKET: DX 3.87694e-05 5.84799e-06 DU -0.0102403 0.000246447 DUDX -526.046 0.252043 79.5771 LINE MINIMIZER REDUCING GRADIENT FROM 6533.93 TO 6.53393 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 1422.9574 1590.5729 2909.5218 132.6540 -38.7144 -1043.6217 0.0000 9336.4942 0.0000 14309.8642 0.0000 14309.8642 14309.8642 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169011 DU 0 11.921 DUDX -6533.93 -6533.93 20499.4 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 1421.1171 1592.1529 2896.8964 133.1541 -38.7336 -1039.5477 0.0000 9331.5849 0.0000 14296.6241 0.0000 14296.6241 14296.6241 0.0000 LINE MINIMIZER BRACKET: DX 0.000406375 0.00128374 DU -1.31913 13.2401 DUDX -6533.93 36.461 20499.4 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 1421.1143 1592.2410 2896.8000 133.1956 -38.7342 -1039.4108 0.0000 9331.4299 0.0000 14296.6359 0.0000 14296.6359 14296.6359 0.0000 LINE MINIMIZER BRACKET: DX 4.06375e-05 0.00128374 DU -0.0118423 13.2401 DUDX -619.135 36.461 20499.4 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 1421.1167 1592.1616 2896.8859 133.1582 -38.7337 -1039.5340 0.0000 9331.5694 0.0000 14296.6240 0.0000 14296.6240 14296.6240 0.0000 LINE MINIMIZER BRACKET: DX 3.65738e-05 4.06375e-06 DU -0.0118832 4.09412e-05 DUDX -619.135 -29.0837 36.461 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 1421.1168 1592.1584 2896.8898 133.1567 -38.7337 -1039.5391 0.0000 9331.5752 0.0000 14296.6240 0.0000 14296.6240 14296.6240 0.0000 LINE MINIMIZER BRACKET: DX 1.50911e-06 2.55464e-06 DU -1.72369e-05 5.81781e-05 DUDX -29.0837 -4.74264 36.461 LINE MINIMIZER REDUCING GRADIENT FROM 5956.06 TO 5.95606 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 1421.3208 1590.6715 2904.8593 135.6702 -38.6902 -1043.6482 0.0000 9337.7630 0.0000 14307.9463 0.0000 14307.9463 14307.9463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00180529 DU 0 11.3223 DUDX -5956.06 -5956.06 18448.5 PRESSURE: 1410 0 0 0 0 0 0 0 0 0 GPRESSURE: 1410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1410 1420.5939 1591.4346 2896.0132 133.5332 -38.7237 -1040.6106 0.0000 9333.0785 0.0000 14295.3191 0.0000 14295.3191 14295.3191 0.0000 LINE MINIMIZER BRACKET: DX 0.000439671 0.00136562 DU -1.30492 12.6272 DUDX -5956.06 16.6775 18448.5 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 1420.6297 1591.4965 2896.0187 133.4887 -38.7247 -1040.5055 0.0000 9332.9281 0.0000 14295.3315 0.0000 14295.3315 14295.3315 0.0000 LINE MINIMIZER BRACKET: DX 4.39671e-05 0.00136562 DU -0.0124124 12.6272 DUDX -579.668 16.6775 18448.5 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 1420.5973 1591.4407 2896.0129 133.5286 -38.7238 -1040.6001 0.0000 9333.0634 0.0000 14295.3191 0.0000 14295.3191 14295.3191 0.0000 LINE MINIMIZER BRACKET: DX 4.39671e-06 0.00136562 DU -3.41761e-05 12.6272 DUDX -42.948 16.6775 18448.5 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 1420.5951 1591.4367 2896.0131 133.5316 -38.7237 -1040.6070 0.0000 9333.0734 0.0000 14295.3191 0.0000 14295.3191 14295.3191 0.0000 LINE MINIMIZER BRACKET: DX 2.89723e-06 1.49947e-06 DU -3.93179e-05 5.14182e-06 DUDX -42.948 -3.65724 16.6775 LINE MINIMIZER REDUCING GRADIENT FROM 6007.18 TO 6.00718 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 1419.7013 1592.6431 2903.7326 133.9893 -38.6806 -1045.1497 0.0000 9339.0173 0.0000 14305.2534 0.0000 14305.2534 14305.2534 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173944 DU 0 9.93433 DUDX -6007.18 -6007.18 17428.8 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 1419.7746 1591.3800 2895.3540 133.4317 -38.7133 -1041.8404 0.0000 9334.5931 0.0000 14293.9798 0.0000 14293.9798 14293.9798 0.0000 LINE MINIMIZER BRACKET: DX 0.000445843 0.0012936 DU -1.33932 11.2736 DUDX -6007.18 -0.473272 17428.8 LINE MINIMIZER REDUCING GRADIENT FROM 6736.72 TO 6.73672 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 1421.2127 1591.4145 2904.0346 134.5803 -38.6949 -1048.6426 0.0000 9340.4184 0.0000 14304.3230 0.0000 14304.3230 14304.3230 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151297 DU 0 10.3432 DUDX -6736.72 -6736.72 20425.8 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 1419.6768 1591.0462 2894.7671 133.4885 -38.7093 -1043.5914 0.0000 9336.0352 0.0000 14292.7131 0.0000 14292.7131 14292.7131 0.0000 LINE MINIMIZER BRACKET: DX 0.000375467 0.00113751 DU -1.26664 11.6098 DUDX -6736.72 -8.00185 20425.8 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 1419.7064 1590.9897 2894.9459 133.5355 -38.7080 -1044.1137 0.0000 9336.4726 0.0000 14292.8283 0.0000 14292.8283 14292.8283 0.0000 LINE MINIMIZER BRACKET: DX 0.000375467 0.000113751 DU -1.26664 0.115142 DUDX -6736.72 -8.00185 2033.08 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 1419.6785 1591.0396 2894.7775 133.4926 -38.7092 -1043.6438 0.0000 9336.0789 0.0000 14292.7142 0.0000 14292.7142 14292.7142 0.0000 LINE MINIMIZER BRACKET: DX 0.000375467 1.13751e-05 DU -1.26664 0.00104034 DUDX -6736.72 -8.00185 196.061 PRESSURE: 1420 0 0 0 0 0 0 0 0 0 GPRESSURE: 1420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1420 1419.6770 1591.0456 2894.7680 133.4889 -38.7093 -1043.5967 0.0000 9336.0396 0.0000 14292.7132 0.0000 14292.7132 14292.7132 0.0000 LINE MINIMIZER BRACKET: DX 0.000375467 1.13751e-06 DU -1.26664 1.52157e-05 DUDX -6736.72 -8.00185 12.4039 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 1419.6768 1591.0461 2894.7672 133.4886 -38.7093 -1043.5924 0.0000 9336.0361 0.0000 14292.7132 0.0000 14292.7132 14292.7132 0.0000 LINE MINIMIZER BRACKET: DX 0.000375467 2.12883e-07 DU -1.26664 1.44323e-05 DUDX -6736.72 -8.00185 -4.18293 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 1419.6768 1591.0462 2894.7671 133.4885 -38.7093 -1043.5914 0.0000 9336.0352 0.0000 14292.7131 0.0000 14292.7131 14292.7131 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6006.58 TO 6.00658 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 1420.5104 1587.7718 2904.9622 133.9826 -38.6836 -1048.6409 0.0000 9341.8250 0.0000 14301.7276 0.0000 14301.7276 14301.7276 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165854 DU 0 9.01443 DUDX -6006.58 -6006.58 16836.4 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 1419.4373 1589.8707 2894.8242 133.4090 -38.7031 -1044.9809 0.0000 9337.5513 0.0000 14291.4086 0.0000 14291.4086 14291.4086 0.0000 LINE MINIMIZER BRACKET: DX 0.000435343 0.0012232 DU -1.30453 10.319 DUDX -6006.58 11.5645 16836.4 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 1419.4466 1589.9782 2894.7342 133.4103 -38.7037 -1044.8440 0.0000 9337.3996 0.0000 14291.4212 0.0000 14291.4212 14291.4212 0.0000 LINE MINIMIZER BRACKET: DX 4.35343e-05 0.0012232 DU -0.012622 10.319 DUDX -589.668 11.5645 16836.4 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 1419.4381 1589.8814 2894.8143 133.4091 -38.7032 -1044.9672 0.0000 9337.5362 0.0000 14291.4087 0.0000 14291.4087 14291.4087 0.0000 LINE MINIMIZER BRACKET: DX 4.35343e-06 0.0012232 DU -0.000127748 10.319 DUDX -48.5526 11.5645 16836.4 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 1419.4374 1589.8722 2894.8228 133.4091 -38.7031 -1044.9789 0.0000 9337.5492 0.0000 14291.4086 0.0000 14291.4086 14291.4086 0.0000 LINE MINIMIZER BRACKET: DX 6.15337e-07 0.0012232 DU -3.26062e-05 10.319 DUDX 3.0673 11.5645 16836.4 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 1419.4373 1589.8707 2894.8242 133.4090 -38.7031 -1044.9809 0.0000 9337.5513 0.0000 14291.4086 0.0000 14291.4086 14291.4086 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6674.37 TO 6.67437 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 1419.5324 1585.7746 2901.6204 134.9185 -38.6931 -1047.6470 0.0000 9343.3429 0.0000 14298.8487 0.0000 14298.8487 14298.8487 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146218 DU 0 7.44008 DUDX -6674.37 -6674.37 16811.5 PRESSURE: 1430 0 0 0 0 0 0 0 0 0 GPRESSURE: 1430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1430 1418.9648 1588.3751 2894.3966 133.6019 -38.7008 -1045.8006 0.0000 9339.1907 0.0000 14290.0276 0.0000 14290.0276 14290.0276 0.0000 LINE MINIMIZER BRACKET: DX 0.000414835 0.00104735 DU -1.38097 8.82105 DUDX -6674.37 13.0584 16811.5 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 1418.9942 1588.5128 2894.3550 133.5742 -38.7011 -1045.7209 0.0000 9339.0266 0.0000 14290.0410 0.0000 14290.0410 14290.0410 0.0000 LINE MINIMIZER BRACKET: DX 4.14835e-05 0.00104735 DU -0.013321 8.82105 DUDX -654.794 13.0584 16811.5 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 1418.9676 1588.3888 2894.3916 133.5990 -38.7009 -1045.7926 0.0000 9339.1743 0.0000 14290.0277 0.0000 14290.0277 14290.0277 0.0000 LINE MINIMIZER BRACKET: DX 4.14835e-06 0.00104735 DU -9.14436e-05 8.82105 DUDX -53.718 13.0584 16811.5 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 1418.9653 1588.3777 2894.3956 133.6013 -38.7008 -1045.7991 0.0000 9339.1877 0.0000 14290.0276 0.0000 14290.0276 14290.0276 0.0000 LINE MINIMIZER BRACKET: DX 7.71626e-07 0.00104735 DU -4.1637e-06 8.82105 DUDX 0.637626 13.0584 16811.5 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 1418.9648 1588.3751 2894.3966 133.6019 -38.7008 -1045.8006 0.0000 9339.1907 0.0000 14290.0276 0.0000 14290.0276 14290.0276 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5293.2 TO 5.2932 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 1422.0087 1586.8012 2903.5786 134.0278 -38.6783 -1053.0945 0.0000 9344.9333 0.0000 14299.5768 0.0000 14299.5768 14299.5768 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00180896 DU 0 9.54914 DUDX -5293.2 -5293.2 15894.3 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 1419.2679 1587.6693 2894.1691 133.4834 -38.6957 -1047.6937 0.0000 9340.6249 0.0000 14288.8252 0.0000 14288.8252 14288.8252 0.0000 LINE MINIMIZER BRACKET: DX 0.000452855 0.0013561 DU -1.20249 10.7516 DUDX -5293.2 -14.5057 15894.3 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 1419.4182 1587.4984 2894.4280 133.4771 -38.6941 -1048.2518 0.0000 9341.0548 0.0000 14288.9306 0.0000 14288.9306 14288.9306 0.0000 LINE MINIMIZER BRACKET: DX 0.000452855 0.00013561 DU -1.20249 0.105452 DUDX -5293.2 -14.5057 1569.73 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 1419.2817 1587.6514 2894.1882 133.4822 -38.6955 -1047.7497 0.0000 9340.6679 0.0000 14288.8260 0.0000 14288.8260 14288.8260 0.0000 LINE MINIMIZER BRACKET: DX 0.000452855 1.3561e-05 DU -1.20249 0.000885777 DUDX -5293.2 -14.5057 143.845 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 1419.2693 1587.6675 2894.1709 133.4833 -38.6957 -1047.6993 0.0000 9340.6292 0.0000 14288.8252 0.0000 14288.8252 14288.8252 0.0000 LINE MINIMIZER BRACKET: DX 1.3561e-06 1.22049e-05 DU -3.58653e-06 0.000889364 DUDX -14.5057 1.32865 143.845 LINE MINIMIZER REDUCING GRADIENT FROM 5534.27 TO 5.53427 PRESSURE: 1440 0 0 0 0 0 0 0 0 0 GPRESSURE: 1440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1440 1420.1994 1585.8868 2900.3527 133.6545 -38.6740 -1050.9669 0.0000 9346.2551 0.0000 14296.7077 0.0000 14296.7077 14296.7077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170177 DU 0 7.88257 DUDX -5534.27 -5534.27 14756.6 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 1419.0063 1586.8340 2893.5760 133.3183 -38.6903 -1048.6543 0.0000 9342.1569 0.0000 14287.5469 0.0000 14287.5469 14287.5469 0.0000 LINE MINIMIZER BRACKET: DX 0.0004632 0.00123857 DU -1.27821 9.16078 DUDX -5534.27 12.7453 14756.6 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 1419.0153 1586.9056 2893.5584 133.3276 -38.6909 -1048.5610 0.0000 9342.0040 0.0000 14287.5592 0.0000 14287.5592 14287.5592 0.0000 LINE MINIMIZER BRACKET: DX 4.632e-05 0.00123857 DU -0.0122437 9.16078 DUDX -541.276 12.7453 14756.6 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 1419.0071 1586.8411 2893.5735 133.3191 -38.6904 -1048.6450 0.0000 9342.1416 0.0000 14287.5470 0.0000 14287.5470 14287.5470 0.0000 LINE MINIMIZER BRACKET: DX 4.632e-06 0.00123857 DU -8.47556e-05 9.16078 DUDX -42.6499 12.7453 14756.6 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 1419.0065 1586.8355 2893.5755 133.3184 -38.6903 -1048.6524 0.0000 9342.1538 0.0000 14287.5469 0.0000 14287.5469 14287.5469 0.0000 LINE MINIMIZER BRACKET: DX 3.68113e-06 9.50874e-07 DU -8.72704e-05 2.51478e-06 DUDX -42.6499 1.37367 12.7453 LINE MINIMIZER REDUCING GRADIENT FROM 5593.33 TO 5.59333 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 1418.6550 1583.9399 2900.3803 133.8713 -38.6630 -1050.5210 0.0000 9347.6304 0.0000 14295.2930 0.0000 14295.2930 14295.2930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165134 DU 0 7.74605 DUDX -5593.33 -5593.33 15011.4 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 1418.4925 1585.7307 2893.0851 133.2464 -38.6834 -1049.2233 0.0000 9343.6396 0.0000 14286.2875 0.0000 14286.2875 14286.2875 0.0000 LINE MINIMIZER BRACKET: DX 0.000449065 0.00120227 DU -1.25939 9.00544 DUDX -5593.33 -12.605 15011.4 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 1418.4078 1585.4752 2893.2496 133.2553 -38.6815 -1049.3682 0.0000 9344.0378 0.0000 14286.3760 0.0000 14286.3760 14286.3760 0.0000 LINE MINIMIZER BRACKET: DX 0.000449065 0.000120227 DU -1.25939 0.0884496 DUDX -5593.33 -12.605 1484.59 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 1418.4830 1585.7044 2893.0959 133.2468 -38.6832 -1049.2379 0.0000 9343.6794 0.0000 14286.2883 0.0000 14286.2883 14286.2883 0.0000 LINE MINIMIZER BRACKET: DX 0.000449065 1.20227e-05 DU -1.25939 0.00074336 DUDX -5593.33 -12.605 137.057 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 1418.4915 1585.7281 2893.0861 133.2464 -38.6834 -1049.2247 0.0000 9343.6435 0.0000 14286.2875 0.0000 14286.2875 14286.2875 0.0000 LINE MINIMIZER BRACKET: DX 1.20227e-06 1.08204e-05 DU -4.78401e-07 0.000743839 DUDX -12.605 2.36063 137.057 LINE MINIMIZER REDUCING GRADIENT FROM 5865.64 TO 5.86564 PRESSURE: 1450 0 0 0 0 0 0 0 0 0 GPRESSURE: 1450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1450 1421.1469 1581.7773 2898.7500 134.7417 -38.6505 -1053.9928 0.0000 9349.0047 0.0000 14292.7772 0.0000 14292.7772 14292.7772 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00154537 DU 0 6.48966 DUDX -5865.64 -5865.64 14199.5 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 1418.7408 1584.2411 2892.6387 133.5018 -38.6744 -1050.6769 0.0000 9345.2021 0.0000 14284.9731 0.0000 14284.9731 14284.9731 0.0000 LINE MINIMIZER BRACKET: DX 0.000450301 0.00109507 DU -1.31443 7.80409 DUDX -5865.64 21.8625 14199.5 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 1418.6965 1584.3774 2892.6052 133.4696 -38.6753 -1050.5340 0.0000 9345.0461 0.0000 14284.9854 0.0000 14284.9854 14284.9854 0.0000 LINE MINIMIZER BRACKET: DX 4.50301e-05 0.00109507 DU -0.012257 7.80409 DUDX -565.315 21.8625 14199.5 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 1418.7362 1584.2546 2892.6345 133.4985 -38.6744 -1050.6627 0.0000 9345.1865 0.0000 14284.9731 0.0000 14284.9731 14284.9731 0.0000 LINE MINIMIZER BRACKET: DX 4.50301e-06 0.00109507 DU -3.0619e-05 7.80409 DUDX -36.8398 21.8625 14199.5 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 1418.7390 1584.2462 2892.6371 133.5005 -38.6744 -1050.6715 0.0000 9345.1961 0.0000 14284.9731 0.0000 14284.9731 14284.9731 0.0000 LINE MINIMIZER BRACKET: DX 2.78564e-06 1.71737e-06 DU -4.77483e-05 1.71293e-05 DUDX -36.8398 -0.525136 21.8625 LINE MINIMIZER REDUCING GRADIENT FROM 5737.71 TO 5.73771 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 1419.2904 1582.2365 2899.9389 133.5171 -38.6604 -1053.7037 0.0000 9350.5338 0.0000 14293.1526 0.0000 14293.1526 14293.1526 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155308 DU 0 8.17946 DUDX -5737.71 -5737.71 16240.5 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 1418.4849 1583.4237 2892.2146 133.2984 -38.6712 -1051.5211 0.0000 9346.5843 0.0000 14283.8135 0.0000 14283.8135 14283.8135 0.0000 LINE MINIMIZER BRACKET: DX 0.000404893 0.00114819 DU -1.15955 9.33901 DUDX -5737.71 8.51404 16240.5 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 1418.4977 1583.4965 2892.1828 133.3120 -38.6715 -1051.4380 0.0000 9346.4453 0.0000 14283.8248 0.0000 14283.8248 14283.8248 0.0000 LINE MINIMIZER BRACKET: DX 4.04893e-05 0.00114819 DU -0.0112712 9.33901 DUDX -565.689 8.51404 16240.5 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 1418.4860 1583.4309 2892.2107 133.2997 -38.6712 -1051.5128 0.0000 9346.5704 0.0000 14283.8136 0.0000 14283.8136 14283.8136 0.0000 LINE MINIMIZER BRACKET: DX 4.04893e-06 0.00114819 DU -8.444e-05 9.33901 DUDX -48.902 8.51404 16240.5 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 1418.4850 1583.4247 2892.2141 133.2986 -38.6712 -1051.5199 0.0000 9346.5822 0.0000 14283.8135 0.0000 14283.8135 14283.8135 0.0000 LINE MINIMIZER BRACKET: DX 3.46204e-06 5.8689e-07 DU -0.000118208 3.3768e-05 DUDX -48.902 0.191665 8.51404 LINE MINIMIZER REDUCING GRADIENT FROM 4821.79 TO 4.82179 PRESSURE: 1460 0 0 0 0 0 0 0 0 0 GPRESSURE: 1460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1460 1418.4031 1579.4267 2902.5355 133.3261 -38.6479 -1053.0331 0.0000 9351.9516 0.0000 14293.9620 0.0000 14293.9620 14293.9620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00181216 DU 0 10.1484 DUDX -4821.79 -4821.79 15976.1 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 1417.9828 1582.2253 2892.2646 133.1044 -38.6662 -1051.9262 0.0000 9347.8212 0.0000 14282.8060 0.0000 14282.8060 14282.8060 0.0000 LINE MINIMIZER BRACKET: DX 0.000419204 0.00139296 DU -1.00754 11.156 DUDX -4821.79 12.91 15976.1 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 1418.0200 1582.3378 2892.1959 133.1184 -38.6667 -1051.8871 0.0000 9347.6972 0.0000 14282.8156 0.0000 14282.8156 14282.8156 0.0000 LINE MINIMIZER BRACKET: DX 4.19204e-05 0.00139296 DU -0.00957752 11.156 DUDX -470.014 12.91 15976.1 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 1417.9864 1582.2365 2892.2571 133.1058 -38.6663 -1051.9223 0.0000 9347.8088 0.0000 14282.8060 0.0000 14282.8060 14282.8060 0.0000 LINE MINIMIZER BRACKET: DX 4.19204e-06 0.00139296 DU -4.93587e-05 11.156 DUDX -35.3768 12.91 15976.1 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 1417.9838 1582.2282 2892.2626 133.1048 -38.6662 -1051.9252 0.0000 9347.8179 0.0000 14282.8060 0.0000 14282.8060 14282.8060 0.0000 LINE MINIMIZER BRACKET: DX 3.09581e-06 1.09622e-06 DU -6.81995e-05 1.88408e-05 DUDX -35.3768 0.28307 12.91 LINE MINIMIZER REDUCING GRADIENT FROM 5089.08 TO 5.08908 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 1419.1407 1580.1582 2898.7613 133.4767 -38.6512 -1055.1650 0.0000 9353.2272 0.0000 14290.9479 0.0000 14290.9479 14290.9479 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168563 DU 0 8.14195 DUDX -5089.08 -5089.08 14776.8 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 1417.7687 1581.4147 2891.7791 133.0126 -38.6628 -1052.8117 0.0000 9349.2022 0.0000 14281.7028 0.0000 14281.7028 14281.7028 0.0000 LINE MINIMIZER BRACKET: DX 0.000432404 0.00125322 DU -1.10318 9.24513 DUDX -5089.08 -10.7132 14776.8 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 1417.7724 1581.2154 2891.9154 133.0101 -38.6618 -1053.0615 0.0000 9349.6038 0.0000 14281.7938 0.0000 14281.7938 14281.7938 0.0000 LINE MINIMIZER BRACKET: DX 0.000432404 0.000125322 DU -1.10318 0.0910598 DUDX -5089.08 -10.7132 1464.05 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 1417.7678 1581.3941 2891.7871 133.0118 -38.6627 -1052.8368 0.0000 9349.2423 0.0000 14281.7035 0.0000 14281.7035 14281.7035 0.0000 LINE MINIMIZER BRACKET: DX 0.000432404 1.25322e-05 DU -1.10318 0.000773384 DUDX -5089.08 -10.7132 136.712 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 1417.7686 1581.4127 2891.7798 133.0125 -38.6628 -1052.8142 0.0000 9349.2062 0.0000 14281.7028 0.0000 14281.7028 14281.7028 0.0000 LINE MINIMIZER BRACKET: DX 1.25322e-06 1.1279e-05 DU -5.05753e-06 0.000778441 DUDX -10.7132 4.02885 136.712 LINE MINIMIZER REDUCING GRADIENT FROM 5024.72 TO 5.02472 PRESSURE: 1470 0 0 0 0 0 0 0 0 0 GPRESSURE: 1470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1470 1418.3268 1579.2430 2897.9641 134.6626 -38.6522 -1056.3857 0.0000 9354.6422 0.0000 14289.8008 0.0000 14289.8008 14289.8008 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167209 DU 0 8.09803 DUDX -5024.72 -5024.72 14649.2 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 1417.5611 1580.5720 2891.1226 133.2380 -38.6605 -1053.7821 0.0000 9350.5869 0.0000 14280.6380 0.0000 14280.6380 14280.6380 0.0000 LINE MINIMIZER BRACKET: DX 0.000425716 0.00124637 DU -1.06476 9.16278 DUDX -5024.72 18.9536 14649.2 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 1417.5712 1580.6472 2891.1193 133.2094 -38.6608 -1053.6872 0.0000 9350.4487 0.0000 14280.6479 0.0000 14280.6479 14280.6479 0.0000 LINE MINIMIZER BRACKET: DX 4.25716e-05 0.00124637 DU -0.00990978 9.16278 DUDX -484.395 18.9536 14649.2 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 1417.5620 1580.5795 2891.1216 133.2350 -38.6606 -1053.7727 0.0000 9350.5731 0.0000 14280.6381 0.0000 14280.6381 14280.6381 0.0000 LINE MINIMIZER BRACKET: DX 4.25716e-06 0.00124637 DU -3.9948e-05 9.16278 DUDX -31.371 18.9536 14649.2 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 1417.5614 1580.5745 2891.1223 133.2370 -38.6605 -1053.7790 0.0000 9350.5823 0.0000 14280.6380 0.0000 14280.6380 14280.6380 0.0000 LINE MINIMIZER BRACKET: DX 1.42372e-06 0.00124637 DU -5.93365e-07 9.16278 DUDX 2.12386 18.9536 14649.2 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 1417.5611 1580.5720 2891.1226 133.2380 -38.6605 -1053.7821 0.0000 9350.5869 0.0000 14280.6380 0.0000 14280.6380 14280.6380 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5880.02 TO 5.88002 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 1417.8358 1578.0377 2895.2113 134.0160 -38.6535 -1056.3515 0.0000 9356.0105 0.0000 14286.1062 0.0000 14286.1062 14286.1062 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139896 DU 0 5.46818 DUDX -5880.02 -5880.02 13707.5 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 1417.2016 1579.5178 2890.4275 133.3144 -38.6589 -1054.6130 0.0000 9352.2123 0.0000 14279.4016 0.0000 14279.4016 14279.4016 0.0000 LINE MINIMIZER BRACKET: DX 0.00042017 0.000978787 DU -1.23645 6.70463 DUDX -5880.02 -4.21738 13707.5 LINE MINIMIZER REDUCING GRADIENT FROM 5512.35 TO 5.51235 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 1418.1688 1576.1423 2898.0358 132.3286 -38.6541 -1057.7895 0.0000 9357.6225 0.0000 14285.8544 0.0000 14285.8544 14285.8544 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146924 DU 0 6.45288 DUDX -5512.35 -5512.35 14291.4 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 1417.1036 1578.2953 2890.5359 132.8389 -38.6580 -1055.5551 0.0000 9353.7145 0.0000 14278.2751 0.0000 14278.2751 14278.2751 0.0000 LINE MINIMIZER BRACKET: DX 0.000408861 0.00106038 DU -1.12647 7.57935 DUDX -5512.35 1.50107 14291.4 LINE MINIMIZER REDUCING GRADIENT FROM 4620.32 TO 4.62032 PRESSURE: 1480 0 0 0 0 0 0 0 0 0 GPRESSURE: 1480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1480 1417.8349 1575.4653 2898.2295 133.4275 -38.6530 -1058.7952 0.0000 9359.1443 0.0000 14286.6533 0.0000 14286.6533 14286.6533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171105 DU 0 8.37819 DUDX -4620.32 -4620.32 14407.1 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 1416.8114 1577.3400 2890.3657 132.8194 -38.6571 -1056.3930 0.0000 9355.0295 0.0000 14277.3160 0.0000 14277.3160 14277.3160 0.0000 LINE MINIMIZER BRACKET: DX 0.000415346 0.0012957 DU -0.95912 9.33731 DUDX -4620.32 1.68378 14407.1 LINE MINIMIZER REDUCING GRADIENT FROM 4560.29 TO 4.56029 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 1418.4670 1574.7141 2897.1151 134.5324 -38.6517 -1060.7302 0.0000 9360.4711 0.0000 14285.9178 0.0000 14285.9178 14285.9178 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169659 DU 0 8.60179 DUDX -4560.29 -4560.29 14699.6 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 1416.7540 1576.4467 2889.9645 133.0455 -38.6562 -1057.4694 0.0000 9356.3150 0.0000 14276.4001 0.0000 14276.4001 14276.4001 0.0000 LINE MINIMIZER BRACKET: DX 0.000401697 0.00129489 DU -0.915846 9.51764 DUDX -4560.29 0.249336 14699.6 LINE MINIMIZER REDUCING GRADIENT FROM 4136.51 TO 4.13651 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 1417.5793 1576.6422 2897.3463 132.9572 -38.6636 -1061.3515 0.0000 9361.7653 0.0000 14286.2753 0.0000 14286.2753 14286.2753 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183167 DU 0 9.8752 DUDX -4136.51 -4136.51 14997.1 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 1416.5610 1576.2541 2889.4196 132.8583 -38.6581 -1058.3585 0.0000 9357.4954 0.0000 14275.5718 0.0000 14275.5718 14275.5718 0.0000 LINE MINIMIZER BRACKET: DX 0.000397609 0.00143406 DU -0.828319 10.7035 DUDX -4136.51 -25.6566 14997.1 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 1416.5421 1576.2166 2889.5126 132.8136 -38.6588 -1058.6728 0.0000 9357.9216 0.0000 14275.6749 0.0000 14275.6749 14275.6749 0.0000 LINE MINIMIZER BRACKET: DX 0.000397609 0.000143406 DU -0.828319 0.103065 DUDX -4136.51 -25.6566 1463.43 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 1416.5579 1576.2496 2889.4220 132.8533 -38.6582 -1058.3900 0.0000 9357.5381 0.0000 14275.5725 0.0000 14275.5725 14275.5725 0.0000 LINE MINIMIZER BRACKET: DX 0.000397609 1.43406e-05 DU -0.828319 0.000712839 DUDX -4136.51 -25.6566 123.095 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 1416.5604 1576.2533 2889.4199 132.8574 -38.6582 -1058.3638 0.0000 9357.5027 0.0000 14275.5718 0.0000 14275.5718 14275.5718 0.0000 LINE MINIMIZER BRACKET: DX 2.44102e-06 1.18996e-05 DU -2.96315e-05 0.00074247 DUDX -25.6566 -0.33892 123.095 LINE MINIMIZER REDUCING GRADIENT FROM 4357.23 TO 4.35723 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 1415.8213 1574.3199 2894.5257 134.2830 -38.6666 -1060.6821 0.0000 9362.9231 0.0000 14282.5242 0.0000 14282.5242 14282.5242 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017079 DU 0 6.95248 DUDX -4357.23 -4357.23 12440.7 PRESSURE: 1490 0 0 0 0 0 0 0 0 0 GPRESSURE: 1490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1490 1415.8606 1575.4999 2888.9490 133.0755 -38.6607 -1059.0099 0.0000 9358.9008 0.0000 14274.6152 0.0000 14274.6152 14274.6152 0.0000 LINE MINIMIZER BRACKET: DX 0.000441488 0.00126641 DU -0.956526 7.909 DUDX -4357.23 19.532 12440.7 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 1415.9146 1575.5673 2888.9394 133.0490 -38.6605 -1058.9467 0.0000 9358.7609 0.0000 14274.6240 0.0000 14274.6240 14274.6240 0.0000 LINE MINIMIZER BRACKET: DX 4.41488e-05 0.00126641 DU -0.00876794 7.909 DUDX -416.949 19.532 12440.7 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 1415.8658 1575.5065 2888.9474 133.0728 -38.6607 -1059.0036 0.0000 9358.8868 0.0000 14274.6152 0.0000 14274.6152 14274.6152 0.0000 LINE MINIMIZER BRACKET: DX 3.97339e-05 4.41488e-06 DU -0.00877483 6.88823e-06 DUDX -416.949 -24.1045 19.532 LINE MINIMIZER REDUCING GRADIENT FROM 4575.51 TO 4.57551 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 1416.3366 1574.5857 2896.8596 131.7024 -38.6764 -1062.9916 0.0000 9364.2417 0.0000 14282.0579 0.0000 14282.0579 14282.0579 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161046 DU 0 7.44267 DUDX -4575.51 -4575.51 13838 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 1415.6578 1575.0391 2888.9282 132.5686 -38.6650 -1060.0475 0.0000 9360.2159 0.0000 14273.6971 0.0000 14273.6971 14273.6971 0.0000 LINE MINIMIZER BRACKET: DX 0.000400603 0.00120986 DU -0.918106 8.36077 DUDX -4575.51 -6.67777 13838 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 1415.6372 1574.9290 2889.1806 132.4376 -38.6662 -1060.3561 0.0000 9360.6177 0.0000 14273.7799 0.0000 14273.7799 14273.7799 0.0000 LINE MINIMIZER BRACKET: DX 0.000400603 0.000120986 DU -0.918106 0.0827757 DUDX -4575.51 -6.67777 1374.79 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 1415.6548 1575.0274 2888.9481 132.5551 -38.6651 -1060.0785 0.0000 9360.2561 0.0000 14273.6979 0.0000 14273.6979 14273.6979 0.0000 LINE MINIMIZER BRACKET: DX 0.000400603 1.20986e-05 DU -0.918106 0.000769661 DUDX -4575.51 -6.67777 131.436 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 1415.6575 1575.0379 2888.9301 132.5672 -38.6650 -1060.0506 0.0000 9360.2200 0.0000 14273.6971 0.0000 14273.6971 14273.6971 0.0000 LINE MINIMIZER BRACKET: DX 0.000400603 1.20986e-06 DU -0.918106 8.99528e-06 DUDX -4575.51 -6.67777 7.13324 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 1415.6577 1575.0388 2888.9287 132.5683 -38.6650 -1060.0483 0.0000 9360.2169 0.0000 14273.6971 0.0000 14273.6971 14273.6971 0.0000 LINE MINIMIZER BRACKET: DX 0.000400603 2.86235e-07 DU -0.918106 8.93515e-06 DUDX -4575.51 -6.67777 -3.41029 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 1415.6578 1575.0391 2888.9282 132.5686 -38.6650 -1060.0475 0.0000 9360.2159 0.0000 14273.6971 0.0000 14273.6971 14273.6971 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4697.72 TO 4.69772 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1500 1417.5658 1573.3320 2892.7770 133.5569 -38.6821 -1065.6905 0.0000 9365.4916 0.0000 14278.3507 0.0000 14278.3507 14278.3507 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00154187 DU 0 4.65355 DUDX -4697.72 -4697.72 10719.4 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 1415.8000 1574.2546 2888.4886 132.7232 -38.6706 -1061.8185 0.0000 9361.8187 0.0000 14272.5961 0.0000 14272.5961 14272.5961 0.0000 LINE MINIMIZER BRACKET: DX 0.000469376 0.00107249 DU -1.10105 5.7546 DUDX -4697.72 4.7127 10719.4 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 1415.7685 1574.3227 2888.4690 132.7020 -38.6700 -1061.6435 0.0000 9361.6582 0.0000 14272.6069 0.0000 14272.6069 14272.6069 0.0000 LINE MINIMIZER BRACKET: DX 4.69376e-05 0.00107249 DU -0.0107953 5.7546 DUDX -465.187 4.7127 10719.4 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 1415.7967 1574.2613 2888.4860 132.7210 -38.6705 -1061.8010 0.0000 9361.8026 0.0000 14272.5962 0.0000 14272.5962 14272.5962 0.0000 LINE MINIMIZER BRACKET: DX 4.69376e-06 0.00107249 DU -7.18484e-05 5.7546 DUDX -42.2739 4.7127 10719.4 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 1415.7996 1574.2554 2888.4883 132.7229 -38.6706 -1061.8164 0.0000 9361.8168 0.0000 14272.5961 0.0000 14272.5961 14272.5961 0.0000 LINE MINIMIZER BRACKET: DX 4.1413e-06 5.52456e-07 DU -9.13134e-05 1.9465e-05 DUDX -42.2739 -0.817594 4.7127 LINE MINIMIZER REDUCING GRADIENT FROM 4927.27 TO 4.92727 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 1414.6233 1572.3960 2893.1023 133.9824 -38.6729 -1063.5123 0.0000 9367.0522 0.0000 14278.9710 0.0000 14278.9710 14278.9710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145184 DU 0 6.37493 DUDX -4927.27 -4927.27 13722.6 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 1415.1624 1573.5423 2887.8331 132.8983 -38.6715 -1062.3134 0.0000 9363.1979 0.0000 14271.6491 0.0000 14271.6491 14271.6491 0.0000 LINE MINIMIZER BRACKET: DX 0.000383849 0.00106799 DU -0.947015 7.32195 DUDX -4927.27 -5.50558 13722.6 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 1415.0268 1573.3722 2887.8901 132.9673 -38.6718 -1062.4455 0.0000 9363.5825 0.0000 14271.7217 0.0000 14271.7217 14271.7217 0.0000 LINE MINIMIZER BRACKET: DX 0.000383849 0.000106799 DU -0.947015 0.0726032 DUDX -4927.27 -5.50558 1365.39 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 1415.1480 1573.5248 2887.8341 132.9048 -38.6716 -1062.3267 0.0000 9363.2363 0.0000 14271.6497 0.0000 14271.6497 14271.6497 0.0000 LINE MINIMIZER BRACKET: DX 0.000383849 1.06799e-05 DU -0.947015 0.000653893 DUDX -4927.27 -5.50558 131.556 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 1415.1609 1573.5406 2887.8332 132.8990 -38.6715 -1062.3147 0.0000 9363.2017 0.0000 14271.6490 0.0000 14271.6490 14271.6490 0.0000 LINE MINIMIZER BRACKET: DX 1.06799e-06 9.61188e-06 DU -6.78429e-06 0.000660678 DUDX -5.50558 8.2003 131.556 PRESSURE: 1510 0 0 0 0 0 0 0 0 0 GPRESSURE: 1510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1510 1415.1613 1573.5411 2887.8332 132.8988 -38.6715 -1062.3144 0.0000 9363.2006 0.0000 14271.6491 0.0000 14271.6491 14271.6491 0.0000 LINE MINIMIZER BRACKET: DX 3.00899e-07 9.61188e-06 DU -8.353e-06 0.000660678 DUDX 4.33873 8.2003 131.556 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 1415.1609 1573.5406 2887.8332 132.8990 -38.6715 -1062.3147 0.0000 9363.2017 0.0000 14271.6490 0.0000 14271.6490 14271.6490 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4803.09 TO 4.80309 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 1416.1940 1571.3758 2891.4608 133.1172 -38.6808 -1066.0430 0.0000 9368.4216 0.0000 14275.8456 0.0000 14275.8456 14275.8456 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146969 DU 0 4.19651 DUDX -4803.09 -4803.09 10507.4 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 1415.1077 1572.6388 2887.3508 132.8220 -38.6749 -1063.5368 0.0000 9364.8352 0.0000 14270.5429 0.0000 14270.5429 14270.5429 0.0000 LINE MINIMIZER BRACKET: DX 0.000460868 0.00100883 DU -1.10619 5.30269 DUDX -4803.09 2.01302 10507.4 LINE MINIMIZER REDUCING GRADIENT FROM 5331.86 TO 5.33186 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 1418.7013 1568.9997 2892.0953 132.9848 -38.6671 -1069.9641 0.0000 9370.0756 0.0000 14274.2254 0.0000 14274.2254 14274.2254 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131016 DU 0 3.68255 DUDX -5331.86 -5331.86 10953.6 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 1415.9040 1571.2255 2887.3481 132.7378 -38.6728 -1065.6911 0.0000 9366.5474 0.0000 14269.3990 0.0000 14269.3990 14269.3990 0.0000 LINE MINIMIZER BRACKET: DX 0.000428952 0.000881208 DU -1.14386 4.82641 DUDX -5331.86 -0.588561 10953.6 LINE MINIMIZER REDUCING GRADIENT FROM 5101.98 TO 5.10198 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 1415.6522 1568.7050 2891.2072 132.9175 -38.6873 -1067.2170 0.0000 9371.8267 0.0000 14274.4043 0.0000 14274.4043 14274.4043 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134944 DU 0 5.0053 DUDX -5101.98 -5101.98 12508.7 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 1415.5503 1570.2897 2886.7080 132.6411 -38.6774 -1066.1817 0.0000 9368.0728 0.0000 14268.4029 0.0000 14268.4029 14268.4029 0.0000 LINE MINIMIZER BRACKET: DX 0.000390689 0.000958754 DU -0.996066 6.00136 DUDX -5101.98 3.00823 12508.7 LINE MINIMIZER REDUCING GRADIENT FROM 4850.96 TO 4.85096 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 1415.8779 1567.4195 2890.3795 133.5017 -38.6781 -1069.1593 0.0000 9373.3325 0.0000 14272.6738 0.0000 14272.6738 14272.6738 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139248 DU 0 4.27086 DUDX -4850.96 -4850.96 10981.5 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 1415.2458 1569.2039 2886.2805 132.7773 -38.6780 -1067.1419 0.0000 9369.6810 0.0000 14267.3686 0.0000 14267.3686 14267.3686 0.0000 LINE MINIMIZER BRACKET: DX 0.000426549 0.000965933 DU -1.03435 5.30521 DUDX -4850.96 0.975013 10981.5 LINE MINIMIZER REDUCING GRADIENT FROM 4665.88 TO 4.66588 PRESSURE: 1520 0 0 0 0 0 0 0 0 0 GPRESSURE: 1520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1520 1417.7112 1567.8983 2890.1738 132.3232 -38.6735 -1071.8386 0.0000 9374.8593 0.0000 14272.4536 0.0000 14272.4536 14272.4536 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141913 DU 0 5.08503 DUDX -4665.88 -4665.88 11833.9 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 1415.6251 1568.6287 2885.7322 132.5004 -38.6771 -1068.5199 0.0000 9371.1428 0.0000 14266.4321 0.0000 14266.4321 14266.4321 0.0000 LINE MINIMIZER BRACKET: DX 0.000401349 0.00101779 DU -0.936441 6.02147 DUDX -4665.88 -0.727213 11833.9 LINE MINIMIZER REDUCING GRADIENT FROM 3969.35 TO 3.96935 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 1415.7185 1565.1281 2891.9213 132.7128 -38.6728 -1071.4807 0.0000 9376.1700 0.0000 14271.4973 0.0000 14271.4973 14271.4973 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163135 DU 0 5.06516 DUDX -3969.35 -3969.35 10167.9 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 1415.2923 1567.4033 2885.9305 132.4195 -38.6762 -1069.3950 0.0000 9372.5504 0.0000 14265.5249 0.0000 14265.5249 14265.5249 0.0000 LINE MINIMIZER BRACKET: DX 0.000457674 0.00117367 DU -0.907212 5.97237 DUDX -3969.35 3.91757 10167.9 LINE MINIMIZER REDUCING GRADIENT FROM 3993.89 TO 3.99389 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 1415.5753 1565.3091 2891.4328 132.3200 -38.6907 -1071.3998 0.0000 9377.4172 0.0000 14271.9639 0.0000 14271.9639 14271.9639 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00159067 DU 0 6.43894 DUDX -3993.89 -3993.89 12097.4 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 1415.0047 1566.6523 2885.6885 132.2490 -38.6801 -1069.9353 0.0000 9373.7564 0.0000 14264.7355 0.0000 14264.7355 14264.7355 0.0000 LINE MINIMIZER BRACKET: DX 0.000394994 0.00119567 DU -0.789443 7.22838 DUDX -3993.89 -2.56652 12097.4 LINE MINIMIZER REDUCING GRADIENT FROM 2970.76 TO 2.97076 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 1416.6424 1565.6086 2891.7637 132.3058 -38.6922 -1074.1067 0.0000 9378.4536 0.0000 14271.9751 0.0000 14271.9751 14271.9751 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00210611 DU 0 7.2396 DUDX -2970.76 -2970.76 9851.79 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 1415.0223 1566.1883 2885.4762 132.1100 -38.6832 -1070.9463 0.0000 9374.8428 0.0000 14264.0100 0.0000 14264.0100 14264.0100 0.0000 LINE MINIMIZER BRACKET: DX 0.000488183 0.00161792 DU -0.725535 7.96514 DUDX -2970.76 -1.46219 9851.79 LINE MINIMIZER REDUCING GRADIENT FROM 3187.12 TO 3.18712 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 1414.8473 1564.9903 2890.2981 133.7665 -38.7053 -1073.4850 0.0000 9379.4780 0.0000 14271.1899 0.0000 14271.1899 14271.1899 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00194285 DU 0 7.17993 DUDX -3187.12 -3187.12 10612.3 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 1414.6332 1565.6927 2884.9612 132.3571 -38.6886 -1071.5790 0.0000 9375.9136 0.0000 14263.2903 0.0000 14263.2903 14263.2903 0.0000 LINE MINIMIZER BRACKET: DX 0.000449833 0.00149302 DU -0.719681 7.89961 DUDX -3187.12 -10.6691 10612.3 PRESSURE: 1530 0 0 0 0 0 0 0 0 0 GPRESSURE: 1530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1530 1414.5505 1565.5573 2885.0065 132.4573 -38.6904 -1071.7830 0.0000 9376.2693 0.0000 14263.3676 0.0000 14263.3676 14263.3676 0.0000 LINE MINIMIZER BRACKET: DX 0.000449833 0.000149302 DU -0.719681 0.0772839 DUDX -3187.12 -10.6691 1046.17 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 1414.6239 1565.6785 2884.9609 132.3667 -38.6888 -1071.5995 0.0000 9375.9491 0.0000 14263.2909 0.0000 14263.2909 14263.2909 0.0000 LINE MINIMIZER BRACKET: DX 0.000449833 1.49302e-05 DU -0.719681 0.000631496 DUDX -3187.12 -10.6691 94.9575 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 1414.6323 1565.6913 2884.9612 132.3581 -38.6886 -1071.5810 0.0000 9375.9171 0.0000 14263.2903 0.0000 14263.2903 14263.2903 0.0000 LINE MINIMIZER BRACKET: DX 1.50373e-06 1.34265e-05 DU -1.67398e-05 0.000648236 DUDX -10.6691 -0.0311051 94.9575 LINE MINIMIZER REDUCING GRADIENT FROM 3366.32 TO 3.36632 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 1416.2888 1562.5213 2891.6584 134.4510 -38.6897 -1076.0691 0.0000 9380.5532 0.0000 14270.7140 0.0000 14270.7140 14270.7140 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182543 DU 0 7.42373 DUDX -3366.32 -3366.32 11434.7 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 1414.7101 1564.7534 2884.8168 132.6862 -38.6892 -1072.6425 0.0000 9376.9645 0.0000 14262.5994 0.0000 14262.5994 14262.5994 0.0000 LINE MINIMIZER BRACKET: DX 0.000413348 0.00141208 DU -0.690891 8.11462 DUDX -3366.32 19.9183 11434.7 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 1414.6945 1564.8414 2884.7870 132.6496 -38.6891 -1072.5376 0.0000 9376.8597 0.0000 14262.6055 0.0000 14262.6055 14262.6055 0.0000 LINE MINIMIZER BRACKET: DX 4.13348e-05 0.00141208 DU -0.00615404 8.11462 DUDX -317.77 19.9183 11434.7 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 1414.7085 1564.7621 2884.8134 132.6825 -38.6892 -1072.6320 0.0000 9376.9540 0.0000 14262.5994 0.0000 14262.5994 14262.5994 0.0000 LINE MINIMIZER BRACKET: DX 3.72013e-05 4.13348e-06 DU -0.00616516 1.11214e-05 DUDX -317.77 -13.8412 19.9183 LINE MINIMIZER REDUCING GRADIENT FROM 3220.97 TO 3.22097 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 1416.1598 1562.9798 2891.3861 132.5803 -38.6946 -1076.4306 0.0000 9381.6182 0.0000 14269.5989 0.0000 14269.5989 14269.5989 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00189945 DU 0 6.99954 DUDX -3220.97 -3220.97 10598.3 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 1414.6965 1564.1229 2884.7591 132.5214 -38.6907 -1073.5631 0.0000 9378.0392 0.0000 14261.8853 0.0000 14261.8853 14261.8853 0.0000 LINE MINIMIZER BRACKET: DX 0.000442952 0.0014565 DU -0.714069 7.71361 DUDX -3220.97 -2.53347 10598.3 LINE MINIMIZER REDUCING GRADIENT FROM 3472.5 TO 3.4725 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 1413.8740 1562.8829 2892.1386 132.5748 -38.6876 -1076.0969 0.0000 9382.7093 0.0000 14269.3951 0.0000 14269.3951 14269.3951 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173736 DU 0 7.50977 DUDX -3472.5 -3472.5 12098.8 PRESSURE: 1540 0 0 0 0 0 0 0 0 0 GPRESSURE: 1540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1540 1414.2087 1563.6369 2884.7521 132.4016 -38.6903 -1074.1715 0.0000 9379.0771 0.0000 14261.2145 0.0000 14261.2145 14261.2145 0.0000 LINE MINIMIZER BRACKET: DX 0.000386977 0.00135038 DU -0.670773 8.18055 DUDX -3472.5 5.14989 12098.8 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 1414.2497 1563.6801 2884.7101 132.4102 -38.6904 -1074.1118 0.0000 9378.9732 0.0000 14261.2211 0.0000 14261.2211 14261.2211 0.0000 LINE MINIMIZER BRACKET: DX 3.86977e-05 0.00135038 DU -0.00655841 8.18055 DUDX -342.403 5.14989 12098.8 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 1414.2127 1563.6411 2884.7475 132.4024 -38.6903 -1074.1656 0.0000 9379.0667 0.0000 14261.2146 0.0000 14261.2146 14261.2146 0.0000 LINE MINIMIZER BRACKET: DX 3.86977e-06 0.00135038 DU -6.44226e-05 8.18055 DUDX -29.6032 5.14989 12098.8 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 1414.2092 1563.6374 2884.7516 132.4017 -38.6903 -1074.1708 0.0000 9379.0758 0.0000 14261.2145 0.0000 14261.2145 14261.2145 0.0000 LINE MINIMIZER BRACKET: DX 4.57137e-07 0.00135038 DU -1.21803e-05 8.18055 DUDX 1.04453 5.14989 12098.8 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 1414.2087 1563.6369 2884.7521 132.4016 -38.6903 -1074.1715 0.0000 9379.0771 0.0000 14261.2145 0.0000 14261.2145 14261.2145 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3137.73 TO 3.13773 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 1414.9639 1563.1272 2890.9495 133.3615 -38.6800 -1078.3472 0.0000 9383.7138 0.0000 14269.0887 0.0000 14269.0887 14269.0887 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00189062 DU 0 7.87423 DUDX -3137.73 -3137.73 11494.1 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 1414.0678 1563.3012 2884.4756 132.4594 -38.6884 -1075.1111 0.0000 9380.0709 0.0000 14260.5754 0.0000 14260.5754 14260.5754 0.0000 LINE MINIMIZER BRACKET: DX 0.000406171 0.00148444 DU -0.639101 8.51333 DUDX -3137.73 -8.07044 11494.1 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 1414.0577 1563.2094 2884.5933 132.5007 -38.6876 -1075.4487 0.0000 9380.4344 0.0000 14260.6592 0.0000 14260.6592 14260.6592 0.0000 LINE MINIMIZER BRACKET: DX 0.000406171 0.000148444 DU -0.639101 0.0838231 DUDX -3137.73 -8.07044 1137.71 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 1414.0658 1563.2913 2884.4821 132.4630 -38.6883 -1075.1450 0.0000 9380.1072 0.0000 14260.5761 0.0000 14260.5761 14260.5761 0.0000 LINE MINIMIZER BRACKET: DX 0.000406171 1.48444e-05 DU -0.639101 0.000699197 DUDX -3137.73 -8.07044 106.46 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 1414.0676 1563.3002 2884.4762 132.4597 -38.6884 -1075.1145 0.0000 9380.0745 0.0000 14260.5754 0.0000 14260.5754 14260.5754 0.0000 LINE MINIMIZER BRACKET: DX 1.48444e-06 1.336e-05 DU -4.36792e-06 0.000703565 DUDX -8.07044 3.38217 106.46 LINE MINIMIZER REDUCING GRADIENT FROM 2957.91 TO 2.95791 PRESSURE: 1550 0 0 0 0 0 0 0 0 0 GPRESSURE: 1550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1550 1414.6672 1561.7896 2889.8741 133.7725 -38.6812 -1078.1323 0.0000 9384.6054 0.0000 14267.8954 0.0000 14267.8954 14267.8954 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197246 DU 0 7.31995 DUDX -2957.91 -2957.91 10384.5 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 1413.8986 1562.7542 2884.0970 132.6183 -38.6870 -1075.8300 0.0000 9381.0770 0.0000 14259.9280 0.0000 14259.9280 14259.9280 0.0000 LINE MINIMIZER BRACKET: DX 0.000437425 0.00153504 DU -0.647355 7.96731 DUDX -2957.91 -1.56985 10384.5 LINE MINIMIZER REDUCING GRADIENT FROM 3098.31 TO 3.09831 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 1412.3285 1559.3467 2890.1323 133.6316 -38.6750 -1075.4622 0.0000 9385.4451 0.0000 14266.7471 0.0000 14266.7471 14266.7471 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185535 DU 0 6.81903 DUDX -3098.31 -3098.31 10437.5 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 1413.2311 1561.7579 2883.9692 132.7152 -38.6846 -1075.7910 0.0000 9382.0736 0.0000 14259.2715 0.0000 14259.2715 14259.2715 0.0000 LINE MINIMIZER BRACKET: DX 0.000424324 0.00143102 DU -0.656528 7.47556 DUDX -3098.31 3.09144 10437.5 LINE MINIMIZER REDUCING GRADIENT FROM 3068.52 TO 3.06852 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 1414.3702 1559.4281 2891.3948 131.8857 -38.6588 -1078.8818 0.0000 9386.2456 0.0000 14265.7838 0.0000 14265.7838 14265.7838 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184016 DU 0 6.51225 DUDX -3068.52 -3068.52 10128 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 1413.2154 1561.0159 2884.1778 132.3952 -38.6788 -1076.5479 0.0000 9383.0400 0.0000 14258.6175 0.0000 14258.6175 14258.6175 0.0000 LINE MINIMIZER BRACKET: DX 0.000427286 0.00141287 DU -0.654053 7.1663 DUDX -3068.52 5.77927 10128 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 1413.2093 1561.0846 2884.1155 132.4237 -38.6794 -1076.4732 0.0000 9382.9433 0.0000 14258.6238 0.0000 14258.6238 14258.6238 0.0000 LINE MINIMIZER BRACKET: DX 4.27286e-05 0.00141287 DU -0.00628921 7.1663 DUDX -301.348 5.77927 10128 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 1413.2147 1561.0227 2884.1711 132.3980 -38.6789 -1076.5404 0.0000 9383.0303 0.0000 14258.6175 0.0000 14258.6175 14258.6175 0.0000 LINE MINIMIZER BRACKET: DX 4.27286e-06 0.00141287 DU -4.33992e-05 7.1663 DUDX -24.9304 5.77927 10128 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 1413.2152 1561.0171 2884.1766 132.3957 -38.6788 -1076.5465 0.0000 9383.0382 0.0000 14258.6175 0.0000 14258.6175 14258.6175 0.0000 LINE MINIMIZER BRACKET: DX 3.49808e-06 7.74776e-07 DU -4.83505e-05 4.9513e-06 DUDX -24.9304 0.210882 5.77927 LINE MINIMIZER REDUCING GRADIENT FROM 3024.65 TO 3.02465 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 1414.5755 1560.2634 2889.8298 131.9483 -38.6429 -1080.3813 0.0000 9387.0496 0.0000 14264.6424 0.0000 14264.6424 14264.6424 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183901 DU 0 6.02494 DUDX -3024.65 -3024.65 9576.59 PRESSURE: 1560 0 0 0 0 0 0 0 0 0 GPRESSURE: 1560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1560 1413.2187 1560.6360 2884.1213 132.1556 -38.6705 -1077.5098 0.0000 9383.9986 0.0000 14257.9498 0.0000 14257.9498 14257.9498 0.0000 LINE MINIMIZER BRACKET: DX 0.000441398 0.00139761 DU -0.667623 6.69256 DUDX -3024.65 -0.305456 9576.59 LINE MINIMIZER REDUCING GRADIENT FROM 2938.17 TO 2.93817 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 1412.3328 1558.4496 2888.9303 134.3496 -38.6626 -1077.4896 0.0000 9387.9411 0.0000 14265.8511 0.0000 14265.8511 14265.8511 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0018666 DU 0 7.90129 DUDX -2938.17 -2938.17 11343.5 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 1412.7693 1560.0137 2883.5315 132.4859 -38.6691 -1077.5434 0.0000 9384.8041 0.0000 14257.3920 0.0000 14257.3920 14257.3920 0.0000 LINE MINIMIZER BRACKET: DX 0.000382392 0.00148421 DU -0.55789 8.45918 DUDX -2938.17 17.4823 11343.5 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 1412.8081 1560.0719 2883.5535 132.4501 -38.6693 -1077.5409 0.0000 9384.7235 0.0000 14257.3969 0.0000 14257.3969 14257.3969 0.0000 LINE MINIMIZER BRACKET: DX 3.82392e-05 0.00148421 DU -0.00497157 8.45918 DUDX -277.371 17.4823 11343.5 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 1412.7731 1560.0195 2883.5333 132.4823 -38.6691 -1077.5432 0.0000 9384.7960 0.0000 14257.3919 0.0000 14257.3919 14257.3919 0.0000 LINE MINIMIZER BRACKET: DX 3.44153e-05 3.82392e-06 DU -0.00499518 2.36044e-05 DUDX -277.371 -11.9959 17.4823 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 1412.7719 1560.0176 2883.5327 132.4835 -38.6691 -1077.5433 0.0000 9384.7987 0.0000 14257.3919 0.0000 14257.3919 14257.3919 0.0000 LINE MINIMIZER BRACKET: DX 3.44153e-05 1.26237e-06 DU -0.00499518 4.7639e-06 DUDX -277.371 -11.9959 -2.26427 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 1412.7731 1560.0195 2883.5333 132.4823 -38.6691 -1077.5432 0.0000 9384.7960 0.0000 14257.3919 0.0000 14257.3919 14257.3919 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2910.33 TO 2.91033 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 1414.0593 1558.1000 2889.1079 132.3926 -38.6555 -1079.6066 0.0000 9388.7353 0.0000 14264.1330 0.0000 14264.1330 14264.1330 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187059 DU 0 6.7411 DUDX -2910.33 -2910.33 10139.1 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 1412.7497 1559.4059 2883.3256 132.3391 -38.6663 -1078.0454 0.0000 9385.6737 0.0000 14256.7823 0.0000 14256.7823 14256.7823 0.0000 LINE MINIMIZER BRACKET: DX 0.00041787 0.00145272 DU -0.609617 7.35071 DUDX -2910.33 -6.42633 10139.1 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 1412.7834 1559.2175 2883.4488 132.3059 -38.6653 -1078.2145 0.0000 9385.9791 0.0000 14256.8548 0.0000 14256.8548 14256.8548 0.0000 LINE MINIMIZER BRACKET: DX 0.00041787 0.000145272 DU -0.609617 0.0724452 DUDX -2910.33 -6.42633 1004.62 PRESSURE: 1570 0 0 0 0 0 0 0 0 0 GPRESSURE: 1570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1570 1412.7521 1559.3865 2883.3334 132.3354 -38.6662 -1078.0624 0.0000 9385.7042 0.0000 14256.7829 0.0000 14256.7829 14256.7829 0.0000 LINE MINIMIZER BRACKET: DX 0.00041787 1.45272e-05 DU -0.609617 0.000605777 DUDX -2910.33 -6.42633 94.6432 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 1412.7500 1559.4039 2883.3264 132.3388 -38.6663 -1078.0471 0.0000 9385.6767 0.0000 14256.7823 0.0000 14256.7823 14256.7823 0.0000 LINE MINIMIZER BRACKET: DX 1.45272e-06 1.30745e-05 DU -2.98583e-05 0.000635635 DUDX -6.42633 3.68027 94.6432 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 1412.7499 1559.4041 2883.3263 132.3388 -38.6663 -1078.0469 0.0000 9385.6764 0.0000 14256.7823 0.0000 14256.7823 14256.7823 0.0000 LINE MINIMIZER BRACKET: DX 1.45272e-07 1.30745e-05 DU -1.00812e-05 0.000635635 DUDX 2.66961 3.68027 94.6432 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 1412.7500 1559.4039 2883.3264 132.3388 -38.6663 -1078.0471 0.0000 9385.6767 0.0000 14256.7823 0.0000 14256.7823 14256.7823 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3115.42 TO 3.11542 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 1414.9979 1556.4347 2888.4927 132.9496 -38.6508 -1081.7972 0.0000 9389.6371 0.0000 14262.0639 0.0000 14262.0639 14262.0639 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172653 DU 0 5.28167 DUDX -3115.42 -3115.42 9217.91 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 1413.0405 1558.4699 2883.2435 132.3758 -38.6627 -1079.0353 0.0000 9386.6733 0.0000 14256.1050 0.0000 14256.1050 14256.1050 0.0000 LINE MINIMIZER BRACKET: DX 0.000435567 0.00129096 DU -0.677256 5.95893 DUDX -3115.42 4.75019 9217.91 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 1413.0031 1558.5577 2883.2096 132.3685 -38.6631 -1078.9378 0.0000 9386.5735 0.0000 14256.1116 0.0000 14256.1116 14256.1116 0.0000 LINE MINIMIZER BRACKET: DX 4.35567e-05 0.00129096 DU -0.00659735 5.95893 DUDX -307.019 4.75019 9217.91 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 1413.0367 1558.4787 2883.2397 132.3750 -38.6627 -1079.0256 0.0000 9386.6633 0.0000 14256.1051 0.0000 14256.1051 14256.1051 0.0000 LINE MINIMIZER BRACKET: DX 4.35567e-06 0.00129096 DU -5.16566e-05 5.95893 DUDX -26.4242 4.75019 9217.91 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 1413.0400 1558.4712 2883.2430 132.3757 -38.6627 -1079.0339 0.0000 9386.6718 0.0000 14256.1050 0.0000 14256.1050 14256.1050 0.0000 LINE MINIMIZER BRACKET: DX 3.73284e-06 6.22832e-07 DU -6.65884e-05 1.49319e-05 DUDX -26.4242 0.292483 4.75019 LINE MINIMIZER REDUCING GRADIENT FROM 3210.4 TO 3.2104 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 1412.5536 1556.0107 2887.7026 132.3636 -38.6479 -1080.0969 0.0000 9390.6496 0.0000 14260.5353 0.0000 14260.5353 14260.5353 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167131 DU 0 4.43032 DUDX -3210.4 -3210.4 8513.76 PRESSURE: 1580 0 0 0 0 0 0 0 0 0 GPRESSURE: 1580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1580 1412.6238 1557.5916 2883.1724 132.2564 -38.6589 -1079.3736 0.0000 9387.7585 0.0000 14255.3701 0.0000 14255.3701 14255.3701 0.0000 LINE MINIMIZER BRACKET: DX 0.000457721 0.00121359 DU -0.734892 5.16522 DUDX -3210.4 -0.644096 8513.76 LINE MINIMIZER REDUCING GRADIENT FROM 3082.57 TO 3.08257 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 1414.0151 1555.8694 2887.9996 132.6554 -38.6601 -1082.5520 0.0000 9391.7041 0.0000 14261.0315 0.0000 14261.0315 14261.0315 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173505 DU 0 5.66138 DUDX -3082.57 -3082.57 9597.41 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 1412.6474 1556.9797 2882.9998 132.2278 -38.6595 -1080.1880 0.0000 9388.7143 0.0000 14254.7214 0.0000 14254.7214 14254.7214 0.0000 LINE MINIMIZER BRACKET: DX 0.00042143 0.00131362 DU -0.648682 6.31007 DUDX -3082.57 3.43795 9597.41 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 1412.6360 1557.0353 2882.9781 132.2270 -38.6594 -1080.1078 0.0000 9388.6186 0.0000 14254.7278 0.0000 14254.7278 14254.7278 0.0000 LINE MINIMIZER BRACKET: DX 4.2143e-05 0.00131362 DU -0.0063556 6.31007 DUDX -304.983 3.43795 9597.41 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 1412.6462 1556.9852 2882.9972 132.2277 -38.6595 -1080.1800 0.0000 9388.7048 0.0000 14254.7215 0.0000 14254.7215 14254.7215 0.0000 LINE MINIMIZER BRACKET: DX 4.2143e-06 0.00131362 DU -8.03034e-05 6.31007 DUDX -27.4024 3.43795 9597.41 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 1412.6473 1556.9802 2882.9995 132.2278 -38.6595 -1080.1872 0.0000 9388.7134 0.0000 14254.7215 0.0000 14254.7215 14254.7215 0.0000 LINE MINIMIZER BRACKET: DX 4.2143e-07 0.00131362 DU -3.16062e-05 6.31007 DUDX 0.353932 3.43795 9597.41 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 1412.6474 1556.9797 2882.9998 132.2278 -38.6595 -1080.1880 0.0000 9388.7143 0.0000 14254.7214 0.0000 14254.7214 14254.7214 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2800.36 TO 2.80036 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 1413.1176 1555.5769 2887.9544 132.8209 -38.6555 -1082.8045 0.0000 9392.5756 0.0000 14260.5852 0.0000 14260.5852 14260.5852 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00189738 DU 0 5.86382 DUDX -2800.36 -2800.36 8998.19 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 1412.4830 1556.4556 2882.7887 132.2438 -38.6588 -1080.8534 0.0000 9389.6295 0.0000 14254.0884 0.0000 14254.0884 14254.0884 0.0000 LINE MINIMIZER BRACKET: DX 0.000450985 0.0014464 DU -0.633056 6.49687 DUDX -2800.36 -5.87551 8998.19 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 1412.4667 1556.3127 2882.9039 132.2655 -38.6586 -1081.0611 0.0000 9389.9234 0.0000 14254.1524 0.0000 14254.1524 14254.1524 0.0000 LINE MINIMIZER BRACKET: DX 0.000450985 0.00014464 DU -0.633056 0.0640694 DUDX -2800.36 -5.87551 891.866 PRESSURE: 1590 0 0 0 0 0 0 0 0 0 GPRESSURE: 1590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1590 1412.4806 1556.4407 2882.7962 132.2456 -38.6588 -1080.8743 0.0000 9389.6589 0.0000 14254.0890 0.0000 14254.0890 14254.0890 0.0000 LINE MINIMIZER BRACKET: DX 0.000450985 1.4464e-05 DU -0.633056 0.000602953 DUDX -2800.36 -5.87551 83.8663 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 1412.4827 1556.4541 2882.7894 132.2440 -38.6588 -1080.8555 0.0000 9389.6325 0.0000 14254.0884 0.0000 14254.0884 14254.0884 0.0000 LINE MINIMIZER BRACKET: DX 0.000450985 1.4464e-06 DU -0.633056 2.16342e-05 DUDX -2800.36 -5.87551 3.09836 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 1412.4829 1556.4554 2882.7888 132.2439 -38.6588 -1080.8537 0.0000 9389.6299 0.0000 14254.0884 0.0000 14254.0884 14254.0884 0.0000 LINE MINIMIZER BRACKET: DX 2.03965e-07 1.24243e-06 DU -9.78112e-07 2.26123e-05 DUDX -5.87551 -4.61005 3.09836 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 1412.4829 1556.4552 2882.7889 132.2439 -38.6588 -1080.8539 0.0000 9389.6302 0.0000 14254.0884 0.0000 14254.0884 14254.0884 0.0000 LINE MINIMIZER BRACKET: DX 2.03965e-07 1.25551e-07 DU -9.78112e-07 1.98685e-05 DUDX -5.87551 -4.61005 -3.8311 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 1412.4829 1556.4554 2882.7888 132.2439 -38.6588 -1080.8537 0.0000 9389.6299 0.0000 14254.0884 0.0000 14254.0884 14254.0884 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2877.78 TO 2.87778 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 1411.8974 1555.2105 2888.0833 132.6849 -38.6399 -1082.5066 0.0000 9393.4381 0.0000 14260.1677 0.0000 14260.1677 14260.1677 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183971 DU 0 6.07937 DUDX -2877.78 -2877.78 9462.07 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 1412.0190 1555.9603 2882.6881 132.2309 -38.6547 -1081.2831 0.0000 9390.5137 0.0000 14253.4742 0.0000 14253.4742 14253.4742 0.0000 LINE MINIMIZER BRACKET: DX 0.000428181 0.00141153 DU -0.614202 6.69358 DUDX -2877.78 7.44618 9462.07 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 1412.0564 1556.0042 2882.6616 132.2290 -38.6551 -1081.2414 0.0000 9390.4253 0.0000 14253.4800 0.0000 14253.4800 14253.4800 0.0000 LINE MINIMIZER BRACKET: DX 4.28181e-05 0.00141153 DU -0.00583804 6.69358 DUDX -280.723 7.44618 9462.07 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 1412.0226 1555.9647 2882.6851 132.2306 -38.6547 -1081.2789 0.0000 9390.5048 0.0000 14253.4742 0.0000 14253.4742 14253.4742 0.0000 LINE MINIMIZER BRACKET: DX 3.85363e-05 4.28181e-06 DU -0.00584726 9.21728e-06 DUDX -280.723 -21.3672 7.44618 LINE MINIMIZER REDUCING GRADIENT FROM 2769.61 TO 2.76961 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 1413.5427 1555.7609 2888.1548 132.4882 -38.6493 -1085.0716 0.0000 9394.2928 0.0000 14260.5186 0.0000 14260.5186 14260.5186 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191074 DU 0 7.04441 DUDX -2769.61 -2769.61 10158 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1600 1412.0553 1555.7281 2882.4257 132.1647 -38.6538 -1082.1296 0.0000 9391.3149 0.0000 14252.9054 0.0000 14252.9054 14252.9054 0.0000 LINE MINIMIZER BRACKET: DX 0.00040983 0.00150091 DU -0.568795 7.6132 DUDX -2769.61 -5.25281 10158 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 1412.1074 1555.6679 2882.5259 132.1571 -38.6534 -1082.4361 0.0000 9391.6119 0.0000 14252.9807 0.0000 14252.9807 14252.9807 0.0000 LINE MINIMIZER BRACKET: DX 0.00040983 0.000150091 DU -0.568795 0.0752941 DUDX -2769.61 -5.25281 1008.53 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 1412.0596 1555.7215 2882.4310 132.1635 -38.6538 -1082.1604 0.0000 9391.3446 0.0000 14252.9061 0.0000 14252.9061 14252.9061 0.0000 LINE MINIMIZER BRACKET: DX 0.00040983 1.50091e-05 DU -0.568795 0.000726358 DUDX -2769.61 -5.25281 96.0921 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 1412.0557 1555.7275 2882.4262 132.1646 -38.6538 -1082.1327 0.0000 9391.3179 0.0000 14252.9054 0.0000 14252.9054 14252.9054 0.0000 LINE MINIMIZER BRACKET: DX 1.50091e-06 1.35082e-05 DU -9.47686e-06 0.000735835 DUDX -5.25281 4.88135 96.0921 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 1412.0556 1555.7276 2882.4261 132.1646 -38.6538 -1082.1320 0.0000 9391.3172 0.0000 14252.9054 0.0000 14252.9054 14252.9054 0.0000 LINE MINIMIZER BRACKET: DX 3.27209e-07 1.35082e-05 DU -1.82714e-05 0.000735835 DUDX 2.67203 4.88135 96.0921 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 1412.0557 1555.7275 2882.4262 132.1646 -38.6538 -1082.1327 0.0000 9391.3179 0.0000 14252.9054 0.0000 14252.9054 14252.9054 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2599.96 TO 2.59996 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 1411.5487 1553.7049 2888.2008 132.9385 -38.6460 -1083.5921 0.0000 9395.1376 0.0000 14259.2924 0.0000 14259.2924 14259.2924 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00200755 DU 0 6.387 DUDX -2599.96 -2599.96 8948.85 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 1411.6182 1555.0921 2882.3711 132.2170 -38.6523 -1082.5010 0.0000 9392.1742 0.0000 14252.3194 0.0000 14252.3194 14252.3194 0.0000 LINE MINIMIZER BRACKET: DX 0.000451406 0.00155615 DU -0.585985 6.97298 DUDX -2599.96 3.3775 8948.85 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 1411.6535 1555.1510 2882.3412 132.2086 -38.6525 -1082.4652 0.0000 9392.0885 0.0000 14252.3251 0.0000 14252.3251 14252.3251 0.0000 LINE MINIMIZER BRACKET: DX 4.51406e-05 0.00155615 DU -0.00571586 6.97298 DUDX -256.857 3.3775 8948.85 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 1411.6217 1555.0980 2882.3678 132.2161 -38.6523 -1082.4974 0.0000 9392.1656 0.0000 14252.3194 0.0000 14252.3194 14252.3194 0.0000 LINE MINIMIZER BRACKET: DX 4.51406e-06 0.00155615 DU -4.60646e-05 6.97298 DUDX -22.6449 3.3775 8948.85 PRESSURE: 1610 0 0 0 0 0 0 0 0 0 GPRESSURE: 1610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1610 1411.6187 1555.0929 2882.3707 132.2169 -38.6523 -1082.5006 0.0000 9392.1732 0.0000 14252.3194 0.0000 14252.3194 14252.3194 0.0000 LINE MINIMIZER BRACKET: DX 5.61258e-07 0.00155615 DU -5.29598e-06 6.97298 DUDX 0.141995 3.3775 8948.85 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 1411.6182 1555.0921 2882.3711 132.2170 -38.6523 -1082.5010 0.0000 9392.1742 0.0000 14252.3194 0.0000 14252.3194 14252.3194 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2867.24 TO 2.86724 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 1409.9563 1553.8321 2888.2443 132.3159 -38.6636 -1082.8472 0.0000 9396.0568 0.0000 14258.8946 0.0000 14258.8946 14258.8946 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00181782 DU 0 6.57525 DUDX -2867.24 -2867.24 10096.5 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 1410.9446 1554.6255 2882.2913 132.1238 -38.6550 -1082.6173 0.0000 9393.0301 0.0000 14251.7431 0.0000 14251.7431 14251.7431 0.0000 LINE MINIMIZER BRACKET: DX 0.000401899 0.00141592 DU -0.576267 7.15151 DUDX -2867.24 -0.253126 10096.5 LINE MINIMIZER REDUCING GRADIENT FROM 2731.97 TO 2.73197 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 1412.4313 1553.2055 2889.4470 132.4207 -38.6440 -1087.4221 0.0000 9396.9708 0.0000 14258.4091 0.0000 14258.4091 14258.4091 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191057 DU 0 6.66602 DUDX -2731.97 -2731.97 9690.82 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 1411.0092 1554.1350 2882.4404 132.0637 -38.6529 -1083.7171 0.0000 9393.8929 0.0000 14251.1713 0.0000 14251.1713 14251.1713 0.0000 LINE MINIMIZER BRACKET: DX 0.000419515 0.00149105 DU -0.571843 7.23786 DUDX -2731.97 5.01199 9690.82 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 1410.9961 1554.1795 2882.3893 132.0665 -38.6531 -1083.6082 0.0000 9393.8065 0.0000 14251.1768 0.0000 14251.1768 14251.1768 0.0000 LINE MINIMIZER BRACKET: DX 4.19515e-05 0.00149105 DU -0.00552426 7.23786 DUDX -268.488 5.01199 9690.82 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 1411.0078 1554.1394 2882.4349 132.0639 -38.6529 -1083.7062 0.0000 9393.8842 0.0000 14251.1713 0.0000 14251.1713 14251.1713 0.0000 LINE MINIMIZER BRACKET: DX 4.19515e-06 0.00149105 DU -3.2538e-05 7.23786 DUDX -22.336 5.01199 9690.82 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 1411.0089 1554.1359 2882.4393 132.0637 -38.6529 -1083.7149 0.0000 9393.8912 0.0000 14251.1713 0.0000 14251.1713 14251.1713 0.0000 LINE MINIMIZER BRACKET: DX 3.37177e-06 8.23385e-07 DU -3.79809e-05 5.44295e-06 DUDX -22.336 -0.35558 5.01199 LINE MINIMIZER REDUCING GRADIENT FROM 3082.66 TO 3.08266 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 1411.1986 1553.7412 2887.0680 131.5079 -38.6442 -1086.3529 0.0000 9397.8816 0.0000 14256.4002 0.0000 14256.4002 14256.4002 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169613 DU 0 5.22897 DUDX -3082.66 -3082.66 9246.31 PRESSURE: 1620 0 0 0 0 0 0 0 0 0 GPRESSURE: 1620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1620 1410.7510 1553.8305 2882.3019 131.8130 -38.6510 -1084.4136 0.0000 9394.8860 0.0000 14250.5177 0.0000 14250.5177 14250.5177 0.0000 LINE MINIMIZER BRACKET: DX 0.000424018 0.00127211 DU -0.653525 5.8825 DUDX -3082.66 0.190111 9246.31 LINE MINIMIZER REDUCING GRADIENT FROM 2887.32 TO 2.88732 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 1408.6035 1551.9660 2887.7109 131.1856 -38.6467 -1083.9963 0.0000 9398.9032 0.0000 14255.7263 0.0000 14255.7263 14255.7263 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00181824 DU 0 5.20853 DUDX -2887.32 -2887.32 8632.06 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 1409.9233 1553.1634 2882.3566 131.5330 -38.6502 -1084.3600 0.0000 9395.8914 0.0000 14249.8576 0.0000 14249.8576 14249.8576 0.0000 LINE MINIMIZER BRACKET: DX 0.000456355 0.00136188 DU -0.660161 5.86869 DUDX -2887.32 -5.03279 8632.06 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 1409.7137 1552.9902 2882.5417 131.4653 -38.6499 -1084.3374 0.0000 9396.1919 0.0000 14249.9156 0.0000 14249.9156 14249.9156 0.0000 LINE MINIMIZER BRACKET: DX 0.000456355 0.000136188 DU -0.660161 0.0579769 DUDX -2887.32 -5.03279 856.32 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 1409.9015 1553.1456 2882.3716 131.5259 -38.6502 -1084.3578 0.0000 9395.9214 0.0000 14249.8581 0.0000 14249.8581 14249.8581 0.0000 LINE MINIMIZER BRACKET: DX 0.000456355 1.36188e-05 DU -0.660161 0.000481943 DUDX -2887.32 -5.03279 81.0778 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 1409.9211 1553.1616 2882.3581 131.5323 -38.6502 -1084.3597 0.0000 9395.8944 0.0000 14249.8576 0.0000 14249.8576 14249.8576 0.0000 LINE MINIMIZER BRACKET: DX 1.36188e-06 1.2257e-05 DU -3.93283e-06 0.000485876 DUDX -5.03279 3.57802 81.0778 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 1409.9217 1553.1621 2882.3577 131.5325 -38.6502 -1084.3598 0.0000 9395.8936 0.0000 14249.8575 0.0000 14249.8575 14249.8575 0.0000 LINE MINIMIZER BRACKET: DX 9.85067e-07 3.76816e-07 DU -3.64533e-05 3.25204e-05 DUDX -5.03279 1.1955 3.57802 LINE MINIMIZER REDUCING GRADIENT FROM 2725.72 TO 2.72572 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 1413.2414 1551.1352 2886.5656 133.1535 -38.6463 -1089.5526 0.0000 9399.9216 0.0000 14255.8185 0.0000 14255.8185 14255.8185 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00194109 DU 0 5.96093 DUDX -2725.72 -2725.72 8838.38 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 1410.3962 1552.4916 2881.9895 131.7994 -38.6496 -1085.6270 0.0000 9396.8378 0.0000 14249.2380 0.0000 14249.2380 14249.2380 0.0000 LINE MINIMIZER BRACKET: DX 0.000456373 0.00148472 DU -0.619563 6.5805 DUDX -2725.72 8.80585 8838.38 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 1410.3403 1552.5533 2881.9886 131.7695 -38.6497 -1085.5015 0.0000 9396.7433 0.0000 14249.2438 0.0000 14249.2438 14249.2438 0.0000 LINE MINIMIZER BRACKET: DX 4.56373e-05 0.00148472 DU -0.00582796 6.5805 DUDX -264.219 8.80585 8838.38 PRESSURE: 1630 0 0 0 0 0 0 0 0 0 GPRESSURE: 1630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1630 1410.3905 1552.4978 2881.9891 131.7963 -38.6496 -1085.6145 0.0000 9396.8284 0.0000 14249.2380 0.0000 14249.2380 14249.2380 0.0000 LINE MINIMIZER BRACKET: DX 4.56373e-06 0.00148472 DU -1.87966e-05 6.5805 DUDX -18.4924 8.80585 8838.38 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 1410.3943 1552.4937 2881.9894 131.7983 -38.6496 -1085.6227 0.0000 9396.8346 0.0000 14249.2379 0.0000 14249.2379 14249.2379 0.0000 LINE MINIMIZER BRACKET: DX 3.00903e-06 1.5547e-06 DU -5.08057e-05 3.2009e-05 DUDX -18.4924 -0.493553 8.80585 LINE MINIMIZER REDUCING GRADIENT FROM 2835.21 TO 2.83521 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 1410.3553 1552.0728 2888.4317 130.8246 -38.6446 -1087.2683 0.0000 9400.9088 0.0000 14256.6802 0.0000 14256.6802 14256.6802 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188854 DU 0 7.44231 DUDX -2835.21 -2835.21 10733.5 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 1410.0813 1552.2083 2881.8878 131.4743 -38.6488 -1086.0105 0.0000 9397.6842 0.0000 14248.6766 0.0000 14248.6766 14248.6766 0.0000 LINE MINIMIZER BRACKET: DX 0.000395101 0.00149344 DU -0.561354 8.00366 DUDX -2835.21 -5.24052 10733.5 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 1410.0049 1552.1277 2882.0487 131.3684 -38.6485 -1086.1511 0.0000 9398.0057 0.0000 14248.7558 0.0000 14248.7558 14248.7558 0.0000 LINE MINIMIZER BRACKET: DX 0.000395101 0.000149344 DU -0.561354 0.0791983 DUDX -2835.21 -5.24052 1065.85 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 1410.0726 1552.1996 2881.8990 131.4633 -38.6488 -1086.0247 0.0000 9397.7163 0.0000 14248.6773 0.0000 14248.6773 14248.6773 0.0000 LINE MINIMIZER BRACKET: DX 0.000395101 1.49344e-05 DU -0.561354 0.000704544 DUDX -2835.21 -5.24052 101.834 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 1410.0804 1552.2075 2881.8889 131.4732 -38.6488 -1086.0119 0.0000 9397.6874 0.0000 14248.6766 0.0000 14248.6766 14248.6766 0.0000 LINE MINIMIZER BRACKET: DX 0.000395101 1.49344e-06 DU -0.561354 9.06296e-06 DUDX -2835.21 -5.24052 5.46657 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 1410.0811 1552.2081 2881.8881 131.4740 -38.6488 -1086.0108 0.0000 9397.6850 0.0000 14248.6766 0.0000 14248.6766 14248.6766 0.0000 LINE MINIMIZER BRACKET: DX 0.000395101 3.46024e-07 DU -0.561354 3.8116e-05 DUDX -2835.21 -5.24052 -2.75974 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 1410.0813 1552.2083 2881.8878 131.4743 -38.6488 -1086.0105 0.0000 9397.6842 0.0000 14248.6766 0.0000 14248.6766 14248.6766 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2572.14 TO 2.57214 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 1408.1928 1547.9358 2890.4682 133.3186 -38.6439 -1085.7057 0.0000 9401.8514 0.0000 14257.4173 0.0000 14257.4173 14257.4173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00211748 DU 0 8.74067 DUDX -2572.14 -2572.14 10801.4 PRESSURE: 1640 0 0 0 0 0 0 0 0 0 GPRESSURE: 1640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1640 1409.4333 1551.2057 2881.9884 131.6908 -38.6481 -1085.9959 0.0000 9398.4814 0.0000 14248.1555 0.0000 14248.1555 14248.1555 0.0000 LINE MINIMIZER BRACKET: DX 0.000406451 0.00171103 DU -0.521089 9.26176 DUDX -2572.14 7.11588 10801.4 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 1409.4920 1551.3020 2881.9451 131.6662 -38.6482 -1085.9983 0.0000 9398.4016 0.0000 14248.1605 0.0000 14248.1605 14248.1605 0.0000 LINE MINIMIZER BRACKET: DX 4.06451e-05 0.00171103 DU -0.00496905 9.26176 DUDX -250.559 7.11588 10801.4 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 1409.4391 1551.2153 2881.9838 131.6883 -38.6481 -1085.9962 0.0000 9398.4734 0.0000 14248.1555 0.0000 14248.1555 14248.1555 0.0000 LINE MINIMIZER BRACKET: DX 4.06451e-06 0.00171103 DU -3.34758e-05 9.26176 DUDX -18.6491 7.11588 10801.4 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 1409.4346 1551.2079 2881.9874 131.6902 -38.6481 -1085.9960 0.0000 9398.4796 0.0000 14248.1555 0.0000 14248.1555 14248.1555 0.0000 LINE MINIMIZER BRACKET: DX 3.12253e-06 9.4198e-07 DU -4.31452e-05 9.6694e-06 DUDX -18.6491 1.14471 7.11588 LINE MINIMIZER REDUCING GRADIENT FROM 2727.35 TO 2.72735 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 1411.9367 1549.4007 2888.0634 131.4541 -38.6407 -1089.8543 0.0000 9402.7972 0.0000 14255.1572 0.0000 14255.1572 14255.1572 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202336 DU 0 7.00168 DUDX -2727.35 -2727.35 9691.59 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 1409.6201 1550.5970 2881.9205 131.5187 -38.6468 -1086.8934 0.0000 9399.4280 0.0000 14247.5440 0.0000 14247.5440 14247.5440 0.0000 LINE MINIMIZER BRACKET: DX 0.000445913 0.00157745 DU -0.611491 7.61317 DUDX -2727.35 -13.1725 9691.59 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 1409.7352 1550.4097 2882.0857 131.4741 -38.6463 -1087.2045 0.0000 9399.7639 0.0000 14247.6179 0.0000 14247.6179 14247.6179 0.0000 LINE MINIMIZER BRACKET: DX 0.000445913 0.000157745 DU -0.611491 0.0738693 DUDX -2727.35 -13.1725 950.127 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 1409.6304 1550.5776 2881.9325 131.5138 -38.6468 -1086.9246 0.0000 9399.4616 0.0000 14247.5445 0.0000 14247.5445 14247.5445 0.0000 LINE MINIMIZER BRACKET: DX 0.000445913 1.57745e-05 DU -0.611491 0.000544731 DUDX -2727.35 -13.1725 83.0833 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 1409.6215 1550.5943 2881.9221 131.5180 -38.6468 -1086.8977 0.0000 9399.4326 0.0000 14247.5440 0.0000 14247.5440 14247.5440 0.0000 LINE MINIMIZER BRACKET: DX 2.17786e-06 1.35966e-05 DU -2.25232e-05 0.000567255 DUDX -13.1725 0.11582 83.0833 LINE MINIMIZER REDUCING GRADIENT FROM 2904.82 TO 2.90482 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 1411.3950 1548.2406 2889.5079 132.1901 -38.6259 -1091.3035 0.0000 9403.9167 0.0000 14255.3210 0.0000 14255.3210 14255.3210 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192793 DU 0 7.77702 DUDX -2904.82 -2904.82 10956.3 PRESSURE: 1650 0 0 0 0 0 0 0 0 0 GPRESSURE: 1650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1650 1409.7017 1549.8924 2881.9934 131.5200 -38.6427 -1087.8740 0.0000 9400.3681 0.0000 14246.9589 0.0000 14246.9589 14246.9589 0.0000 LINE MINIMIZER BRACKET: DX 0.000403554 0.00152437 DU -0.585117 8.36214 DUDX -2904.82 4.44856 10956.3 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 1409.6867 1549.9576 2881.9500 131.5165 -38.6431 -1087.7777 0.0000 9400.2745 0.0000 14246.9645 0.0000 14246.9645 14246.9645 0.0000 LINE MINIMIZER BRACKET: DX 4.03554e-05 0.00152437 DU -0.0056692 8.36214 DUDX -286.307 4.44856 10956.3 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 1409.7001 1549.8989 2881.9887 131.5196 -38.6428 -1087.8644 0.0000 9400.3588 0.0000 14246.9589 0.0000 14246.9589 14246.9589 0.0000 LINE MINIMIZER BRACKET: DX 4.03554e-06 0.00152437 DU -1.57484e-05 8.36214 DUDX -24.6252 4.44856 10956.3 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 1409.7013 1549.8941 2881.9922 131.5199 -38.6427 -1087.8715 0.0000 9400.3656 0.0000 14246.9588 0.0000 14246.9588 14246.9588 0.0000 LINE MINIMIZER BRACKET: DX 2.96067e-06 1.07486e-06 DU -2.9558e-05 1.38096e-05 DUDX -24.6252 -3.29519 4.44856 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 1409.7013 1549.8939 2881.9923 131.5199 -38.6427 -1087.8717 0.0000 9400.3659 0.0000 14246.9588 0.0000 14246.9588 14246.9588 0.0000 LINE MINIMIZER BRACKET: DX 2.96067e-06 1.09704e-07 DU -2.9558e-05 3.27846e-06 DUDX -24.6252 -3.29519 -2.50484 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 1409.7013 1549.8941 2881.9922 131.5199 -38.6427 -1087.8715 0.0000 9400.3656 0.0000 14246.9588 0.0000 14246.9588 14246.9588 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2753.7 TO 2.7537 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 1410.8867 1547.7915 2887.6372 132.6843 -38.6130 -1090.3364 0.0000 9405.0354 0.0000 14255.0856 0.0000 14255.0856 14255.0856 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206666 DU 0 8.12679 DUDX -2753.7 -2753.7 10601.5 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 1409.6002 1549.2441 2881.6468 131.6214 -38.6370 -1088.4255 0.0000 9401.3241 0.0000 14246.3740 0.0000 14246.3740 14246.3740 0.0000 LINE MINIMIZER BRACKET: DX 0.000425586 0.00164107 DU -0.584805 8.71159 DUDX -2753.7 4.63532 10601.5 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 1409.6023 1549.3040 2881.6460 131.6080 -38.6376 -1088.3712 0.0000 9401.2282 0.0000 14246.3797 0.0000 14246.3797 14246.3797 0.0000 LINE MINIMIZER BRACKET: DX 4.25586e-05 0.00164107 DU -0.00567749 8.71159 DUDX -271.013 4.63532 10601.5 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 1409.6003 1549.2500 2881.6464 131.6200 -38.6370 -1088.4201 0.0000 9401.3145 0.0000 14246.3741 0.0000 14246.3741 14246.3741 0.0000 LINE MINIMIZER BRACKET: DX 4.25586e-06 0.00164107 DU -4.13649e-05 8.71159 DUDX -22.9276 4.63532 10601.5 PRESSURE: 1660 0 0 0 0 0 0 0 0 0 GPRESSURE: 1660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1660 1409.6002 1549.2450 2881.6467 131.6211 -38.6370 -1088.4246 0.0000 9401.3225 0.0000 14246.3740 0.0000 14246.3740 14246.3740 0.0000 LINE MINIMIZER BRACKET: DX 3.56873e-06 6.87129e-07 DU -6.30677e-05 2.17028e-05 DUDX -22.9276 0.185171 4.63532 LINE MINIMIZER REDUCING GRADIENT FROM 2624.62 TO 2.62462 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 1412.9827 1546.7146 2889.1640 132.4289 -38.6104 -1092.9752 0.0000 9406.1746 0.0000 14255.8792 0.0000 14255.8792 14255.8792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220113 DU 0 9.50515 DUDX -2624.62 -2624.62 11288 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 1409.9295 1548.5457 2881.4565 131.6332 -38.6323 -1089.3430 0.0000 9402.2365 0.0000 14245.8260 0.0000 14245.8260 14245.8260 0.0000 LINE MINIMIZER BRACKET: DX 0.000416045 0.00178509 DU -0.547986 10.0531 DUDX -2624.62 -8.50609 11288 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 1410.1151 1548.2773 2881.6039 131.6585 -38.6302 -1089.7288 0.0000 9402.6291 0.0000 14245.9249 0.0000 14245.9249 14245.9249 0.0000 LINE MINIMIZER BRACKET: DX 0.000416045 0.000178509 DU -0.547986 0.0988615 DUDX -2624.62 -8.50609 1116.13 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 1409.9469 1548.5180 2881.4650 131.6351 -38.6321 -1089.3818 0.0000 9402.2758 0.0000 14245.8269 0.0000 14245.8269 14245.8269 0.0000 LINE MINIMIZER BRACKET: DX 0.000416045 1.78509e-05 DU -0.547986 0.000843325 DUDX -2624.62 -8.50609 103.899 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 1409.9312 1548.5429 2881.4573 131.6333 -38.6323 -1089.3469 0.0000 9402.2404 0.0000 14245.8260 0.0000 14245.8260 14245.8260 0.0000 LINE MINIMIZER BRACKET: DX 1.78509e-06 1.60658e-05 DU -1.54781e-05 0.000858803 DUDX -8.50609 2.7338 103.899 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 1409.9310 1548.5433 2881.4572 131.6333 -38.6323 -1089.3465 0.0000 9402.2400 0.0000 14245.8260 0.0000 14245.8260 14245.8260 0.0000 LINE MINIMIZER BRACKET: DX 2.13952e-07 1.60658e-05 DU -1.50584e-05 0.000858803 DUDX 1.38663 2.7338 103.899 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 1409.9312 1548.5429 2881.4573 131.6333 -38.6323 -1089.3469 0.0000 9402.2404 0.0000 14245.8260 0.0000 14245.8260 14245.8260 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2685.6 TO 2.6856 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 1411.0454 1545.7663 2889.5420 132.2448 -38.6150 -1093.1325 0.0000 9407.2316 0.0000 14254.0826 0.0000 14254.0826 14254.0826 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218922 DU 0 8.25654 DUDX -2685.6 -2685.6 10210.5 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 1409.8083 1547.7427 2881.5801 131.6214 -38.6290 -1090.1823 0.0000 9403.2749 0.0000 14245.2160 0.0000 14245.2160 14245.2160 0.0000 LINE MINIMIZER BRACKET: DX 0.000455265 0.00173395 DU -0.610019 8.86656 DUDX -2685.6 4.97744 10210.5 PRESSURE: 1670 0 0 0 0 0 0 0 0 0 GPRESSURE: 1670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1670 1409.8122 1547.8174 2881.5308 131.6193 -38.6294 -1090.0999 0.0000 9403.1714 0.0000 14245.2219 0.0000 14245.2219 14245.2219 0.0000 LINE MINIMIZER BRACKET: DX 4.55265e-05 0.00173395 DU -0.00589197 8.86656 DUDX -263.885 4.97744 10210.5 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 1409.8086 1547.7501 2881.5748 131.6212 -38.6291 -1090.1741 0.0000 9403.2646 0.0000 14245.2160 0.0000 14245.2160 14245.2160 0.0000 LINE MINIMIZER BRACKET: DX 4.55265e-06 0.00173395 DU -4.51717e-05 8.86656 DUDX -21.9068 4.97744 10210.5 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 1409.8083 1547.7439 2881.5792 131.6214 -38.6290 -1090.1810 0.0000 9403.2732 0.0000 14245.2160 0.0000 14245.2160 14245.2160 0.0000 LINE MINIMIZER BRACKET: DX 7.60447e-07 0.00173395 DU -1.56749e-05 8.86656 DUDX 0.486892 4.97744 10210.5 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 1409.8083 1547.7427 2881.5801 131.6214 -38.6290 -1090.1823 0.0000 9403.2749 0.0000 14245.2160 0.0000 14245.2160 14245.2160 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2787.94 TO 2.78794 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 1410.1888 1547.1206 2889.4929 131.4768 -38.5983 -1093.8301 0.0000 9408.3887 0.0000 14254.2394 0.0000 14254.2394 14254.2394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215397 DU 0 9.02345 DUDX -2787.94 -2787.94 11168.6 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 1409.5358 1547.3908 2881.5476 131.4390 -38.6233 -1090.9670 0.0000 9404.2930 0.0000 14244.6159 0.0000 14244.6159 14244.6159 0.0000 LINE MINIMIZER BRACKET: DX 0.000430343 0.00172363 DU -0.600058 9.62351 DUDX -2787.94 -0.651375 11168.6 LINE MINIMIZER REDUCING GRADIENT FROM 2643.27 TO 2.64327 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 1411.0135 1547.3143 2889.4130 132.9538 -38.5636 -1097.4993 0.0000 9409.5349 0.0000 14254.1667 0.0000 14254.1667 14254.1667 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233975 DU 0 9.55076 DUDX -2643.27 -2643.27 10809.4 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 1409.5090 1547.1447 2881.3561 131.5928 -38.6120 -1092.3022 0.0000 9405.3195 0.0000 14244.0079 0.0000 14244.0079 14244.0079 0.0000 LINE MINIMIZER BRACKET: DX 0.000459805 0.00187994 DU -0.608086 10.1588 DUDX -2643.27 -1.46967 10809.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3217.74 TO 3.21774 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 1424.5773 1560.1056 3280.8793 152.6334 -38.6303 -1074.2643 0.0000 9405.2690 0.0000 14710.5699 0.0000 14710.5699 14710.5699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00673683 DU 0 466.562 DUDX -3217.74 -3217.74 138818 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 1408.3642 1546.7949 2884.7587 130.9896 -38.6137 -1090.7490 0.0000 9405.3135 0.0000 14246.8582 0.0000 14246.8582 14246.8582 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000673683 DU 0 2.85035 DUDX -3217.74 -3217.74 11668.8 PRESSURE: 1680 0 0 0 0 0 0 0 0 0 GPRESSURE: 1680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1680 1409.2120 1547.0386 2881.3782 131.4107 -38.6123 -1091.9714 0.0000 9405.3181 0.0000 14243.7739 0.0000 14243.7739 14243.7739 0.0000 LINE MINIMIZER BRACKET: DX 0.00014551 0.000528173 DU -0.233911 3.08426 DUDX -3217.74 2.64625 11668.8 LINE MINIMIZER REDUCING GRADIENT FROM 638.365 TO 0.638365 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 1605.3979 1617.8213 3156.2843 163.1205 -38.7354 -1073.8816 0.0000 9405.1194 0.0000 14835.1264 0.0000 14835.1264 14835.1264 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0301696 DU 0 591.352 DUDX -638.365 -638.365 39689.7 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 1409.6108 1546.9325 2884.0771 131.6550 -38.6246 -1090.9760 0.0000 9405.2966 0.0000 14247.9714 0.0000 14247.9714 14247.9714 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00301696 DU 0 4.19746 DUDX -638.365 -638.365 3421.41 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 1408.9918 1546.9158 2881.4350 131.4060 -38.6143 -1091.8267 0.0000 9405.3147 0.0000 14243.6225 0.0000 14243.6225 14243.6225 0.0000 LINE MINIMIZER BRACKET: DX 0.000474447 0.00254252 DU -0.151452 4.34891 DUDX -638.365 -0.146296 3421.41 LINE MINIMIZER REDUCING GRADIENT FROM 686.074 TO 0.686074 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 1603.1253 1666.9314 3171.9642 173.4439 -38.6647 -1109.9487 0.0000 9405.2514 0.0000 14872.1027 0.0000 14872.1027 14872.1027 0.0000 LINE MINIMIZER BRACKET: DX 0 0.031187 DU 0 628.48 DUDX -686.074 -686.074 40800.2 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 1412.4928 1548.2200 2883.0317 132.3194 -38.6191 -1094.7174 0.0000 9405.3046 0.0000 14248.0320 0.0000 14248.0320 14248.0320 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0031187 DU 0 4.40954 DUDX -686.074 -686.074 3512.79 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 1409.3212 1546.9669 2881.2720 131.5049 -38.6151 -1092.3153 0.0000 9405.3130 0.0000 14243.4478 0.0000 14243.4478 14243.4478 0.0000 LINE MINIMIZER BRACKET: DX 0.000509448 0.00260925 DU -0.174706 4.58425 DUDX -686.074 0.224588 3512.79 LINE MINIMIZER REDUCING GRADIENT FROM 859.432 TO 0.859432 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 1473.0903 1618.8373 3080.3164 153.4643 -38.6229 -1065.7812 0.0000 9405.5237 0.0000 14626.8280 0.0000 14626.8280 14626.8280 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0187563 DU 0 383.38 DUDX -859.432 -859.432 41568.8 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 1407.9102 1547.3859 2883.0287 131.5304 -38.6159 -1090.7250 0.0000 9405.3313 0.0000 14245.8457 0.0000 14245.8457 14245.8457 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187563 DU 0 2.3979 DUDX -859.432 -859.432 3416.83 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 1408.8993 1546.9304 2881.2974 131.4715 -38.6152 -1092.0144 0.0000 9405.3167 0.0000 14243.2857 0.0000 14243.2857 14243.2857 0.0000 LINE MINIMIZER BRACKET: DX 0.000377003 0.00149862 DU -0.162035 2.55993 DUDX -859.432 -0.170114 3416.83 LINE MINIMIZER REDUCING GRADIENT FROM 703.053 TO 0.703053 PRESSURE: 1690 0 0 0 0 0 0 0 0 0 GPRESSURE: 1690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1690 1456.0609 1583.9454 3008.9311 140.0155 -38.5834 -1082.0519 0.0000 9405.8681 0.0000 14474.1858 0.0000 14474.1858 14474.1858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0178342 DU 0 230.9 DUDX -703.053 -703.053 26590.3 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 1408.1292 1546.7454 2883.4239 131.0154 -38.6123 -1091.6076 0.0000 9405.3697 0.0000 14244.4637 0.0000 14244.4637 14244.4637 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00178342 DU 0 1.17799 DUDX -703.053 -703.053 2024.47 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 1408.5843 1546.8002 2881.6198 131.3260 -38.6145 -1091.9221 0.0000 9405.3303 0.0000 14243.1241 0.0000 14243.1241 14243.1241 0.0000 LINE MINIMIZER BRACKET: DX 0.000459761 0.00132366 DU -0.161648 1.33963 DUDX -703.053 -0.104031 2024.47 LINE MINIMIZER REDUCING GRADIENT FROM 742.028 TO 0.742028 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 1453.6487 1574.3346 2949.5769 141.8076 -38.6017 -1104.5421 0.0000 9406.0123 0.0000 14382.2363 0.0000 14382.2363 14382.2363 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0140746 DU 0 139.112 DUDX -742.028 -742.028 20483.2 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 1409.9835 1547.1505 2881.7230 131.5725 -38.6133 -1093.6351 0.0000 9405.3967 0.0000 14243.5779 0.0000 14243.5779 14243.5779 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140746 DU 0 0.453759 DUDX -742.028 -742.028 1386.72 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 1408.9937 1546.8617 2881.4863 131.3917 -38.6140 -1092.5306 0.0000 9405.3534 0.0000 14242.9421 0.0000 14242.9421 14242.9421 0.0000 LINE MINIMIZER BRACKET: DX 0.000490583 0.000916879 DU -0.181988 0.635747 DUDX -742.028 0.0652601 1386.72 LINE MINIMIZER REDUCING GRADIENT FROM 875.783 TO 0.875783 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 1427.9698 1564.7661 2927.2791 137.5449 -38.5492 -1083.8429 0.0000 9405.9755 0.0000 14341.1433 0.0000 14341.1433 14341.1433 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0105119 DU 0 98.2012 DUDX -875.783 -875.783 19537.4 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 1408.1015 1546.8930 2881.8094 131.4984 -38.6077 -1092.0113 0.0000 9405.4140 0.0000 14243.0973 0.0000 14243.0973 14243.0973 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105119 DU 0 0.155219 DUDX -875.783 -875.783 1171.01 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 1408.5362 1546.8271 2881.5084 131.4235 -38.6113 -1092.3180 0.0000 9405.3793 0.0000 14242.7452 0.0000 14242.7452 14242.7452 0.0000 LINE MINIMIZER BRACKET: DX 0.000449765 0.000601428 DU -0.196963 0.352183 DUDX -875.783 0.0558137 1171.01 LINE MINIMIZER REDUCING GRADIENT FROM 814.714 TO 0.814714 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 1429.3355 1564.0528 2937.9085 134.5439 -38.5607 -1095.8078 0.0000 9405.8688 0.0000 14337.3411 0.0000 14337.3411 14337.3411 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0100844 DU 0 94.5959 DUDX -814.714 -814.714 19562.4 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1700 1408.8478 1547.2382 2881.7816 131.2202 -38.6065 -1092.9575 0.0000 9405.4268 0.0000 14242.9507 0.0000 14242.9507 14242.9507 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100844 DU 0 0.205545 DUDX -814.714 -814.714 1222.96 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 1408.6137 1546.9565 2881.4749 131.3284 -38.6094 -1092.5816 0.0000 9405.3983 0.0000 14242.5808 0.0000 14242.5808 14242.5808 0.0000 LINE MINIMIZER BRACKET: DX 0.000403317 0.00060512 DU -0.164346 0.369891 DUDX -814.714 -0.260273 1222.96 LINE MINIMIZER REDUCING GRADIENT FROM 1033.65 TO 1.03365 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 1432.9986 1556.4426 2908.9151 137.0627 -38.5302 -1103.4950 0.0000 9405.6967 0.0000 14299.0906 0.0000 14299.0906 14299.0906 0.0000 LINE MINIMIZER BRACKET: DX 0 0.007356 DU 0 56.5098 DUDX -1033.65 -1033.65 16373.8 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 1409.4274 1546.8037 2881.7064 131.6187 -38.6017 -1093.9183 0.0000 9405.4267 0.0000 14242.4630 0.0000 14242.4630 14242.4630 0.0000 LINE MINIMIZER BRACKET: DX 0.0007356 0.0066204 DU -0.117787 56.6276 DUDX -1033.65 713.161 16373.8 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 1409.0516 1546.8366 2881.5440 131.4926 -38.6048 -1093.3792 0.0000 9405.4151 0.0000 14242.3559 0.0000 14242.3559 14242.3559 0.0000 LINE MINIMIZER BRACKET: DX 0.000435239 0.000300361 DU -0.224909 0.107122 DUDX -1033.65 0.0132434 713.161 LINE MINIMIZER REDUCING GRADIENT FROM 918.051 TO 0.918051 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 1410.4464 1556.4651 2908.6002 134.2452 -38.5333 -1085.2015 0.0000 9405.4700 0.0000 14291.4921 0.0000 14291.4921 14291.4921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00768716 DU 0 49.1362 DUDX -918.051 -918.051 13699.6 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 1407.9982 1546.9845 2881.7027 131.4989 -38.5978 -1092.7935 0.0000 9405.4192 0.0000 14242.2121 0.0000 14242.2121 14242.2121 0.0000 LINE MINIMIZER BRACKET: DX 0.000768716 0.00691844 DU -0.143793 49.28 DUDX -918.051 543.951 13699.6 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 1408.3592 1546.9083 2881.5775 131.4896 -38.6004 -1093.0175 0.0000 9405.4176 0.0000 14242.1343 0.0000 14242.1343 14242.1343 0.0000 LINE MINIMIZER BRACKET: DX 0.00048271 0.000286005 DU -0.221593 0.0778002 DUDX -918.051 -0.0145092 543.951 LINE MINIMIZER REDUCING GRADIENT FROM 1020.7 TO 1.0207 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 1424.0887 1552.6889 2905.4155 136.3857 -38.5130 -1099.4962 0.0000 9405.2700 0.0000 14285.8396 0.0000 14285.8396 14285.8396 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00653195 DU 0 43.7053 DUDX -1020.7 -1020.7 14394.5 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 1408.7870 1546.7613 2881.7543 131.7300 -38.5919 -1093.8704 0.0000 9405.4015 0.0000 14241.9718 0.0000 14241.9718 14241.9718 0.0000 LINE MINIMIZER BRACKET: DX 0.000653195 0.00587875 DU -0.162502 43.8678 DUDX -1020.7 523.076 14394.5 PRESSURE: 1710 0 0 0 0 0 0 0 0 0 GPRESSURE: 1710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1710 1408.6136 1546.7931 2881.6394 131.6423 -38.5948 -1093.5866 0.0000 9405.4070 0.0000 14241.9139 0.0000 14241.9139 14241.9139 0.0000 LINE MINIMIZER BRACKET: DX 0.000431865 0.00022133 DU -0.220376 0.0578741 DUDX -1020.7 0.0370146 523.076 LINE MINIMIZER REDUCING GRADIENT FROM 1003.93 TO 1.00393 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 1420.1930 1549.6299 2904.6865 136.0088 -38.5271 -1096.7665 0.0000 9405.1302 0.0000 14280.3548 0.0000 14280.3548 14280.3548 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00631709 DU 0 38.4409 DUDX -1003.93 -1003.93 13150.9 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 1408.8065 1546.4283 2881.9237 131.8492 -38.5883 -1094.0684 0.0000 9405.3780 0.0000 14241.7289 0.0000 14241.7289 14241.7289 0.0000 LINE MINIMIZER BRACKET: DX 0.000631709 0.00568538 DU -0.185021 38.6259 DUDX -1003.93 417.885 13150.9 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 1408.7275 1546.5206 2881.7933 131.7830 -38.5902 -1093.9306 0.0000 9405.3865 0.0000 14241.6901 0.0000 14241.6901 14241.6901 0.0000 LINE MINIMIZER BRACKET: DX 0.000446009 0.0001857 DU -0.223834 0.0388127 DUDX -1003.93 0.0707629 417.885 LINE MINIMIZER REDUCING GRADIENT FROM 1062.85 TO 1.06285 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 1412.6233 1551.2993 2901.3960 133.5689 -38.5413 -1086.6004 0.0000 9405.1070 0.0000 14278.8527 0.0000 14278.8527 14278.8527 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00572983 DU 0 37.1626 DUDX -1062.85 -1062.85 14030.4 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 1408.1964 1546.3757 2881.8040 131.7530 -38.5855 -1093.3869 0.0000 9405.3572 0.0000 14241.5138 0.0000 14241.5138 14241.5138 0.0000 LINE MINIMIZER BRACKET: DX 0.000572983 0.00515684 DU -0.176262 37.3389 DUDX -1062.85 447.594 14030.4 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 1408.3324 1546.4042 2881.7557 131.7571 -38.5869 -1093.5524 0.0000 9405.3658 0.0000 14241.4758 0.0000 14241.4758 14241.4758 0.0000 LINE MINIMIZER BRACKET: DX 0.000403188 0.000169795 DU -0.214259 0.0379967 DUDX -1062.85 0.0258542 447.594 LINE MINIMIZER REDUCING GRADIENT FROM 965.438 TO 0.965438 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 1424.6969 1550.6080 2896.8290 135.2002 -38.5352 -1100.9180 0.0000 9405.1161 0.0000 14272.9970 0.0000 14272.9970 14272.9970 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0060687 DU 0 31.5212 DUDX -965.438 -965.438 11359.3 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 1409.1334 1546.2716 2881.6074 131.9253 -38.5820 -1094.4319 0.0000 9405.3395 0.0000 14241.2634 0.0000 14241.2634 14241.2634 0.0000 LINE MINIMIZER BRACKET: DX 0.00060687 0.00546183 DU -0.212436 31.7336 DUDX -965.438 265.5 11359.3 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 1408.9450 1546.2898 2881.6083 131.8857 -38.5830 -1094.2449 0.0000 9405.3452 0.0000 14241.2460 0.0000 14241.2460 14241.2460 0.0000 LINE MINIMIZER BRACKET: DX 0.000475992 0.000130878 DU -0.22979 0.017354 DUDX -965.438 0.0104345 265.5 LINE MINIMIZER REDUCING GRADIENT FROM 1073.15 TO 1.07315 PRESSURE: 1720 0 0 0 0 0 0 0 0 0 GPRESSURE: 1720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1720 1418.3473 1550.1887 2896.8567 132.5456 -38.5290 -1094.1976 0.0000 9405.1305 0.0000 14270.3422 0.0000 14270.3422 14270.3422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00530217 DU 0 29.0962 DUDX -1073.15 -1073.15 12055.6 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 1409.0874 1546.1673 2881.6348 131.7766 -38.5779 -1094.3860 0.0000 9405.3224 0.0000 14241.0247 0.0000 14241.0247 14241.0247 0.0000 LINE MINIMIZER BRACKET: DX 0.000530217 0.00477195 DU -0.22139 29.3176 DUDX -1073.15 238.053 12055.6 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 1409.0484 1546.1811 2881.6053 131.7935 -38.5788 -1094.3628 0.0000 9405.3265 0.0000 14241.0132 0.0000 14241.0132 14241.0132 0.0000 LINE MINIMIZER BRACKET: DX 0.000433954 9.62628e-05 DU -0.232868 0.0114778 DUDX -1073.15 -0.0179977 238.053 LINE MINIMIZER REDUCING GRADIENT FROM 1055.16 TO 1.05516 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 1412.7774 1548.3981 2901.6551 131.3546 -38.5104 -1090.0003 0.0000 9405.0979 0.0000 14270.7724 0.0000 14270.7724 14270.7724 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00526223 DU 0 29.7592 DUDX -1055.16 -1055.16 12346 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 1408.6997 1545.9119 2881.9570 131.5725 -38.5722 -1094.0594 0.0000 9405.3024 0.0000 14240.8120 0.0000 14240.8120 14240.8120 0.0000 LINE MINIMIZER BRACKET: DX 0.000526223 0.00473601 DU -0.201202 29.9604 DUDX -1055.16 290.155 12346 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 1408.7614 1545.9607 2881.8499 131.6169 -38.5736 -1094.1274 0.0000 9405.3076 0.0000 14240.7955 0.0000 14240.7955 14240.7955 0.0000 LINE MINIMIZER BRACKET: DX 0.000412703 0.00011352 DU -0.217682 0.0164798 DUDX -1055.16 0.0304849 290.155 LINE MINIMIZER REDUCING GRADIENT FROM 1079.59 TO 1.07959 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 1422.6376 1547.7216 2899.6160 134.4611 -38.5391 -1099.1209 0.0000 9405.0077 0.0000 14271.7840 0.0000 14271.7840 14271.7840 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00504026 DU 0 30.9885 DUDX -1079.59 -1079.59 13352.6 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 1409.4204 1545.6559 2881.8676 131.7373 -38.5704 -1094.7703 0.0000 9405.2763 0.0000 14240.6168 0.0000 14240.6168 14240.6168 0.0000 LINE MINIMIZER BRACKET: DX 0.000504026 0.00453624 DU -0.178678 31.1672 DUDX -1079.59 370.401 13352.6 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 1409.2366 1545.7236 2881.8258 131.7030 -38.5712 -1094.6091 0.0000 9405.2843 0.0000 14240.5930 0.0000 14240.5930 14240.5930 0.0000 LINE MINIMIZER BRACKET: DX 0.000375256 0.00012877 DU -0.202489 0.023811 DUDX -1079.59 0.120726 370.401 LINE MINIMIZER REDUCING GRADIENT FROM 1055.46 TO 1.05546 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 1417.8355 1549.2184 2894.0221 131.4168 -38.5360 -1093.8260 0.0000 9404.8385 0.0000 14264.9692 0.0000 14264.9692 14264.9692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00506803 DU 0 24.3762 DUDX -1055.46 -1055.46 10672.6 PRESSURE: 1730 0 0 0 0 0 0 0 0 0 GPRESSURE: 1730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1730 1409.3951 1545.6054 2881.8127 131.5317 -38.5679 -1094.6600 0.0000 9405.2384 0.0000 14240.3555 0.0000 14240.3555 14240.3555 0.0000 LINE MINIMIZER BRACKET: DX 0.000506803 0.00456123 DU -0.23749 24.6137 DUDX -1055.46 118.288 10672.6 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 1409.3720 1545.6126 2881.8016 131.5476 -38.5682 -1094.6562 0.0000 9405.2430 0.0000 14240.3525 0.0000 14240.3525 14240.3525 0.0000 LINE MINIMIZER BRACKET: DX 0.00045573 5.10732e-05 DU -0.240511 0.0030211 DUDX -1055.46 0.0192578 118.288 LINE MINIMIZER REDUCING GRADIENT FROM 978.506 TO 0.978506 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 1406.2910 1547.7777 2895.3630 132.8340 -38.5309 -1084.3002 0.0000 9404.5736 0.0000 14264.0081 0.0000 14264.0081 14264.0081 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00539495 DU 0 23.6557 DUDX -978.506 -978.506 9756.52 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 1408.4676 1545.3792 2881.8882 131.5230 -38.5647 -1093.7545 0.0000 9405.1748 0.0000 14240.1136 0.0000 14240.1136 14240.1136 0.0000 LINE MINIMIZER BRACKET: DX 0.000539495 0.00485545 DU -0.238865 23.8945 DUDX -978.506 93.0167 9756.52 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 1408.5521 1545.3981 2881.8669 131.5239 -38.5651 -1093.8460 0.0000 9405.1816 0.0000 14240.1115 0.0000 14240.1115 14240.1115 0.0000 LINE MINIMIZER BRACKET: DX 0.000485545 5.39495e-05 DU -0.240974 0.00210932 DUDX -978.506 -14.1486 93.0167 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 1408.5408 1545.3955 2881.8696 131.5238 -38.5650 -1093.8339 0.0000 9405.1807 0.0000 14240.1115 0.0000 14240.1115 14240.1115 0.0000 LINE MINIMIZER BRACKET: DX 7.16766e-06 4.67818e-05 DU -6.32565e-05 0.00217257 DUDX -14.1486 0.0891162 93.0167 LINE MINIMIZER REDUCING GRADIENT FROM 1099.76 TO 1.09976 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 1421.9807 1552.0983 2893.5615 132.7620 -38.5250 -1101.7119 0.0000 9404.4215 0.0000 14264.5870 0.0000 14264.5870 14264.5870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00476422 DU 0 24.4756 DUDX -1099.76 -1099.76 11406.2 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 1409.2372 1545.6224 2881.7240 131.5109 -38.5613 -1094.7534 0.0000 9405.1034 0.0000 14239.8832 0.0000 14239.8832 14239.8832 0.0000 LINE MINIMIZER BRACKET: DX 0.000476422 0.00428779 DU -0.22826 24.7038 DUDX -1099.76 141.902 11406.2 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 1409.1503 1545.5915 2881.7260 131.5108 -38.5617 -1094.6499 0.0000 9405.1122 0.0000 14239.8793 0.0000 14239.8793 14239.8793 0.0000 LINE MINIMIZER BRACKET: DX 0.00042199 5.44313e-05 DU -0.232132 0.0038723 DUDX -1099.76 -0.058225 141.902 LINE MINIMIZER REDUCING GRADIENT FROM 1090.03 TO 1.09003 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 1413.7055 1551.3043 2895.1489 133.5983 -38.5325 -1094.3520 0.0000 9404.3640 0.0000 14265.2365 0.0000 14265.2365 14265.2365 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00479212 DU 0 25.3572 DUDX -1090.03 -1090.03 11656.7 PRESSURE: 1740 0 0 0 0 0 0 0 0 0 GPRESSURE: 1740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1740 1408.9532 1545.7403 2881.6602 131.5604 -38.5590 -1094.7275 0.0000 9405.0360 0.0000 14239.6636 0.0000 14239.6636 14239.6636 0.0000 LINE MINIMIZER BRACKET: DX 0.000479212 0.00431291 DU -0.215744 25.5729 DUDX -1090.03 189.351 11656.7 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 1408.9732 1545.7124 2881.6501 131.5508 -38.5594 -1094.7176 0.0000 9405.0473 0.0000 14239.6569 0.0000 14239.6569 14239.6569 0.0000 LINE MINIMIZER BRACKET: DX 0.000408273 7.09391e-05 DU -0.222465 0.00672098 DUDX -1090.03 0.0372058 189.351 LINE MINIMIZER REDUCING GRADIENT FROM 1009.29 TO 1.00929 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 1404.6372 1549.6389 2898.6604 131.9689 -38.5296 -1084.6384 0.0000 9404.4114 0.0000 14266.1488 0.0000 14266.1488 14266.1488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00517853 DU 0 26.492 DUDX -1009.29 -1009.29 11246.9 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 1407.8496 1545.6671 2881.9088 131.4373 -38.5567 -1093.8373 0.0000 9404.9823 0.0000 14239.4511 0.0000 14239.4511 14239.4511 0.0000 LINE MINIMIZER BRACKET: DX 0.000517853 0.00466067 DU -0.205714 26.6977 DUDX -1009.29 214.927 11246.9 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 1408.0358 1545.6680 2881.8402 131.4548 -38.5572 -1093.9939 0.0000 9404.9937 0.0000 14239.4414 0.0000 14239.4414 14239.4414 0.0000 LINE MINIMIZER BRACKET: DX 0.000426946 9.09063e-05 DU -0.215463 0.00974849 DUDX -1009.29 0.00997177 214.927 LINE MINIMIZER REDUCING GRADIENT FROM 1024.52 TO 1.02452 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 1423.1381 1549.0638 2898.8677 132.3486 -38.5313 -1104.6633 0.0000 9404.4817 0.0000 14264.7052 0.0000 14264.7052 14264.7052 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00512543 DU 0 25.2638 DUDX -1024.52 -1024.52 10887 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 1408.9463 1545.5861 2882.0994 131.3793 -38.5549 -1095.1759 0.0000 9404.9410 0.0000 14239.2213 0.0000 14239.2213 14239.2213 0.0000 LINE MINIMIZER BRACKET: DX 0.000512543 0.00461288 DU -0.220092 25.4839 DUDX -1024.52 165.747 10887 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 1408.8115 1545.5919 2882.0441 131.3876 -38.5552 -1095.0128 0.0000 9404.9483 0.0000 14239.2154 0.0000 14239.2154 14239.2154 0.0000 LINE MINIMIZER BRACKET: DX 0.000441173 7.13695e-05 DU -0.225999 0.00590701 DUDX -1024.52 0.00390319 165.747 LINE MINIMIZER REDUCING GRADIENT FROM 1206.37 TO 1.20637 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 1415.0274 1547.5197 2893.0302 134.0737 -38.5664 -1095.0561 0.0000 9404.4449 0.0000 14260.4734 0.0000 14260.4734 14260.4734 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00428801 DU 0 21.258 DUDX -1206.37 -1206.37 11126.6 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 1408.8743 1545.3927 2881.9579 131.5269 -38.5566 -1095.1294 0.0000 9404.8965 0.0000 14238.9623 0.0000 14238.9623 14238.9623 0.0000 LINE MINIMIZER BRACKET: DX 0.000428801 0.00385921 DU -0.253048 21.5111 DUDX -1206.37 26.0271 11126.6 PRESSURE: 1750 0 0 0 0 0 0 0 0 0 GPRESSURE: 1750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1750 1408.8624 1545.4087 2881.9546 131.5117 -38.5564 -1095.1189 0.0000 9404.9017 0.0000 14238.9639 0.0000 14238.9639 14238.9639 0.0000 LINE MINIMIZER BRACKET: DX 4.28801e-05 0.00385921 DU -0.00152308 21.5111 DUDX -97.2101 26.0271 11126.6 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 1408.8717 1545.3960 2881.9570 131.5237 -38.5566 -1095.1272 0.0000 9404.8976 0.0000 14238.9622 0.0000 14238.9622 14238.9622 0.0000 LINE MINIMIZER BRACKET: DX 3.38134e-05 9.06667e-06 DU -0.00163111 0.000108034 DUDX -97.2101 -0.0304024 26.0271 LINE MINIMIZER REDUCING GRADIENT FROM 1170.81 TO 1.17081 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 1404.1852 1547.0206 2890.7651 134.5505 -38.5763 -1084.1287 0.0000 9404.2493 0.0000 14258.0656 0.0000 14258.0656 14258.0656 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00427367 DU 0 19.1033 DUDX -1170.81 -1170.81 10119.5 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 1407.8617 1545.2185 2881.7340 131.7049 -38.5589 -1094.0867 0.0000 9404.8289 0.0000 14238.7024 0.0000 14238.7024 14238.7024 0.0000 LINE MINIMIZER BRACKET: DX 0.000443521 0.00383015 DU -0.259877 19.3632 DUDX -1170.81 -0.969724 10119.5 LINE MINIMIZER REDUCING GRADIENT FROM 1237.98 TO 1.23798 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 1421.8211 1549.0533 2890.8056 132.5178 -38.5493 -1103.1821 0.0000 9403.9444 0.0000 14256.4108 0.0000 14256.4108 14256.4108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0039269 DU 0 17.7084 DUDX -1237.98 -1237.98 10274.7 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 1408.8416 1545.2924 2881.6276 131.6802 -38.5581 -1095.1759 0.0000 9404.7322 0.0000 14238.4400 0.0000 14238.4400 14238.4400 0.0000 LINE MINIMIZER BRACKET: DX 0.000422916 0.00350398 DU -0.262353 17.9708 DUDX -1237.98 -2.67075 10274.7 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 1409.7491 1545.4156 2881.7369 131.6802 -38.5575 -1096.0581 0.0000 9404.6523 0.0000 14238.6185 0.0000 14238.6185 14238.6185 0.0000 LINE MINIMIZER BRACKET: DX 0.000422916 0.000350398 DU -0.262353 0.178471 DUDX -1237.98 -2.67075 1021.45 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 1408.9285 1545.3022 2881.6305 131.6794 -38.5581 -1095.2649 0.0000 9404.7242 0.0000 14238.4417 0.0000 14238.4417 14238.4417 0.0000 LINE MINIMIZER BRACKET: DX 0.000422916 3.50398e-05 DU -0.262353 0.00169414 DUDX -1237.98 -2.67075 99.7142 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 1408.8503 1545.2934 2881.6278 131.6801 -38.5581 -1095.1848 0.0000 9404.7313 0.0000 14238.4400 0.0000 14238.4400 14238.4400 0.0000 LINE MINIMIZER BRACKET: DX 3.50398e-06 3.15358e-05 DU -5.99442e-06 0.00170013 DUDX -2.67075 7.56748 99.7142 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 1408.8467 1545.2930 2881.6278 131.6802 -38.5581 -1095.1812 0.0000 9404.7317 0.0000 14238.4400 0.0000 14238.4400 14238.4400 0.0000 LINE MINIMIZER BRACKET: DX 2.07503e-06 1.42895e-06 DU -6.69912e-06 7.04698e-07 DUDX -2.67075 3.39223 7.56748 LINE MINIMIZER REDUCING GRADIENT FROM 1231.6 TO 1.2316 PRESSURE: 1760 0 0 0 0 0 0 0 0 0 GPRESSURE: 1760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1760 1413.2883 1547.9040 2891.2485 131.5400 -38.5459 -1095.2592 0.0000 9403.6092 0.0000 14253.7849 0.0000 14253.7849 14253.7849 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00382588 DU 0 15.3449 DUDX -1231.6 -1231.6 9258.13 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 1408.8512 1545.2509 2881.7599 131.5480 -38.5570 -1095.2880 0.0000 9404.5983 0.0000 14238.1632 0.0000 14238.1632 14238.1632 0.0000 LINE MINIMIZER BRACKET: DX 0.000449404 0.00337647 DU -0.276802 15.6217 DUDX -1231.6 -0.32647 9258.13 LINE MINIMIZER REDUCING GRADIENT FROM 1149.72 TO 1.14972 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 1405.5252 1546.0020 2889.0686 132.2390 -38.5466 -1085.4424 0.0000 9403.3551 0.0000 14252.2009 0.0000 14252.2009 14252.2009 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400005 DU 0 14.0377 DUDX -1149.72 -1149.72 8183.87 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 1407.9536 1544.9783 2881.7109 131.5176 -38.5560 -1094.1688 0.0000 9404.4433 0.0000 14237.8789 0.0000 14237.8789 14237.8789 0.0000 LINE MINIMIZER BRACKET: DX 0.000493545 0.00350651 DU -0.284346 14.322 DUDX -1149.72 -2.47516 8183.87 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 1407.3991 1544.8470 2881.8382 131.5158 -38.5553 -1093.3573 0.0000 9404.3334 0.0000 14238.0210 0.0000 14238.0210 14238.0210 0.0000 LINE MINIMIZER BRACKET: DX 0.000493545 0.000350651 DU -0.284346 0.142106 DUDX -1149.72 -2.47516 813.138 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 1407.8951 1544.9628 2881.7176 131.5167 -38.5559 -1094.0883 0.0000 9404.4323 0.0000 14237.8802 0.0000 14237.8802 14237.8802 0.0000 LINE MINIMIZER BRACKET: DX 0.000493545 3.50651e-05 DU -0.284346 0.00131249 DUDX -1149.72 -2.47516 79.0651 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 1407.9478 1544.9767 2881.7115 131.5175 -38.5560 -1094.1608 0.0000 9404.4422 0.0000 14237.8789 0.0000 14237.8789 14237.8789 0.0000 LINE MINIMIZER BRACKET: DX 0.000493545 3.50651e-06 DU -0.284346 1.20549e-05 DUDX -1149.72 -2.47516 5.67866 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 1407.9524 1544.9779 2881.7110 131.5176 -38.5560 -1094.1671 0.0000 9404.4430 0.0000 14237.8788 0.0000 14237.8788 14237.8788 0.0000 LINE MINIMIZER BRACKET: DX 7.33901e-07 2.77261e-06 DU -1.49009e-05 2.69559e-05 DUDX -2.47516 -0.768595 5.67866 LINE MINIMIZER REDUCING GRADIENT FROM 1249.92 TO 1.24992 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 1422.2063 1546.5694 2889.7772 132.7077 -38.5395 -1102.7355 0.0000 9403.2382 0.0000 14253.2240 0.0000 14253.2240 14253.2240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359757 DU 0 15.3451 DUDX -1249.92 -1249.92 9795.31 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 1409.0879 1544.8291 2881.6414 131.5402 -38.5544 -1095.2258 0.0000 9404.3050 0.0000 14237.6234 0.0000 14237.6234 14237.6234 0.0000 LINE MINIMIZER BRACKET: DX 0.000407652 0.00318992 DU -0.255436 15.6006 DUDX -1249.92 -3.00616 9795.31 PRESSURE: 1770 0 0 0 0 0 0 0 0 0 GPRESSURE: 1770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1770 1410.0618 1544.7713 2881.7615 131.5780 -38.5531 -1096.0385 0.0000 9404.1973 0.0000 14237.7782 0.0000 14237.7782 14237.7782 0.0000 LINE MINIMIZER BRACKET: DX 0.000407652 0.000318992 DU -0.255436 0.154826 DUDX -1249.92 -3.00616 973.652 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 1409.1819 1544.8210 2881.6465 131.5432 -38.5543 -1095.3076 0.0000 9404.2942 0.0000 14237.6249 0.0000 14237.6249 14237.6249 0.0000 LINE MINIMIZER BRACKET: DX 0.000407652 3.18992e-05 DU -0.255436 0.00146421 DUDX -1249.92 -3.00616 94.6215 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 1409.0973 1544.8283 2881.6418 131.5405 -38.5544 -1095.2340 0.0000 9404.3039 0.0000 14237.6234 0.0000 14237.6234 14237.6234 0.0000 LINE MINIMIZER BRACKET: DX 0.000407652 3.18992e-06 DU -0.255436 4.74381e-06 DUDX -1249.92 -3.00616 6.75623 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 1409.0910 1544.8288 2881.6415 131.5403 -38.5544 -1095.2285 0.0000 9404.3047 0.0000 14237.6234 0.0000 14237.6234 14237.6234 0.0000 LINE MINIMIZER BRACKET: DX 0.000407652 1.06708e-06 DU -0.255436 2.53295e-05 DUDX -1249.92 -3.00616 0.259517 LINE MINIMIZER REDUCING GRADIENT FROM 1133.84 TO 1.13384 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 1410.5922 1546.5955 2890.7447 132.3359 -38.5261 -1090.8334 0.0000 9403.2605 0.0000 14254.1694 0.0000 14254.1694 14254.1694 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00387164 DU 0 16.546 DUDX -1133.84 -1133.84 9678.55 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 1408.7802 1544.7070 2881.5964 131.5073 -38.5517 -1094.8395 0.0000 9404.1938 0.0000 14237.3935 0.0000 14237.3935 14237.3935 0.0000 LINE MINIMIZER BRACKET: DX 0.000405904 0.00346573 DU -0.229956 16.7759 DUDX -1133.84 0.894167 9678.55 LINE MINIMIZER REDUCING GRADIENT FROM 1044.39 TO 1.04439 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 1405.1108 1547.9303 2887.2238 130.8776 -38.4994 -1086.8661 0.0000 9403.3253 0.0000 14249.1024 0.0000 14249.1024 14249.1024 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00410177 DU 0 11.7089 DUDX -1044.39 -1044.39 6766.84 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 1407.8526 1544.8076 2881.4647 131.3060 -38.5450 -1093.8559 0.0000 9404.0758 0.0000 14237.1060 0.0000 14237.1060 14237.1060 0.0000 LINE MINIMIZER BRACKET: DX 0.000549354 0.00355242 DU -0.287515 11.9965 DUDX -1044.39 -2.27609 6766.84 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 1407.3244 1544.9271 2881.5249 131.1952 -38.5406 -1093.2060 0.0000 9403.9998 0.0000 14237.2249 0.0000 14237.2249 14237.2249 0.0000 LINE MINIMIZER BRACKET: DX 0.000549354 0.000355242 DU -0.287515 0.118953 DUDX -1044.39 -2.27609 672.066 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 1407.7972 1544.8177 2881.4656 131.2943 -38.5446 -1093.7914 0.0000 9404.0682 0.0000 14237.1071 0.0000 14237.1071 14237.1071 0.0000 LINE MINIMIZER BRACKET: DX 0.000549354 3.55242e-05 DU -0.287515 0.00112348 DUDX -1044.39 -2.27609 65.1405 PRESSURE: 1780 0 0 0 0 0 0 0 0 0 GPRESSURE: 1780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1780 1407.8470 1544.8086 2881.4648 131.3049 -38.5449 -1093.8494 0.0000 9404.0751 0.0000 14237.1060 0.0000 14237.1060 14237.1060 0.0000 LINE MINIMIZER BRACKET: DX 0.000549354 3.55242e-06 DU -0.287515 1.3579e-05 DUDX -1044.39 -2.27609 4.4654 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 1407.8515 1544.8078 2881.4647 131.3058 -38.5450 -1093.8547 0.0000 9404.0757 0.0000 14237.1060 0.0000 14237.1060 14237.1060 0.0000 LINE MINIMIZER BRACKET: DX 6.62914e-07 2.88951e-06 DU -3.25584e-06 1.68348e-05 DUDX -2.27609 -1.01807 4.4654 LINE MINIMIZER REDUCING GRADIENT FROM 1379.62 TO 1.37962 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 1420.5026 1547.0393 2886.8895 131.0756 -38.4925 -1103.0988 0.0000 9403.2363 0.0000 14247.1520 0.0000 14247.1520 14247.1520 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00305427 DU 0 10.046 DUDX -1379.62 -1379.62 7968.42 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 1409.2672 1544.8061 2881.4389 131.1750 -38.5375 -1095.3052 0.0000 9403.9499 0.0000 14236.7943 0.0000 14236.7943 14236.7943 0.0000 LINE MINIMIZER BRACKET: DX 0.000451267 0.00260301 DU -0.311658 10.3577 DUDX -1379.62 -1.5014 7968.42 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 1410.1550 1544.8572 2881.5544 131.1148 -38.5332 -1096.1285 0.0000 9403.8776 0.0000 14236.8974 0.0000 14236.8974 14236.8974 0.0000 LINE MINIMIZER BRACKET: DX 0.000451267 0.000260301 DU -0.311658 0.103102 DUDX -1379.62 -1.5014 793.592 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 1409.3537 1544.8095 2881.4461 131.1684 -38.5371 -1095.3879 0.0000 9403.9426 0.0000 14236.7953 0.0000 14236.7953 14236.7953 0.0000 LINE MINIMIZER BRACKET: DX 0.000451267 2.60301e-05 DU -0.311658 0.00100845 DUDX -1379.62 -1.5014 78.0002 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 1409.2758 1544.8064 2881.4396 131.1743 -38.5375 -1095.3134 0.0000 9403.9492 0.0000 14236.7943 0.0000 14236.7943 14236.7943 0.0000 LINE MINIMIZER BRACKET: DX 0.000451267 2.60301e-06 DU -0.311658 2.55931e-05 DUDX -1379.62 -1.5014 6.44869 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 1409.2681 1544.8061 2881.4389 131.1749 -38.5375 -1095.3060 0.0000 9403.9498 0.0000 14236.7943 0.0000 14236.7943 14236.7943 0.0000 LINE MINIMIZER BRACKET: DX 0.000451267 2.60301e-07 DU -0.311658 1.12261e-05 DUDX -1379.62 -1.5014 -0.706391 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 1409.2672 1544.8061 2881.4389 131.1750 -38.5375 -1095.3052 0.0000 9403.9499 0.0000 14236.7943 0.0000 14236.7943 14236.7943 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1423.26 TO 1.42326 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 1406.3363 1545.5190 2889.7050 131.1386 -38.4905 -1088.1627 0.0000 9403.0151 0.0000 14249.0609 0.0000 14249.0609 14249.0609 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00290671 DU 0 12.2666 DUDX -1423.26 -1423.26 9912.92 PRESSURE: 1790 0 0 0 0 0 0 0 0 0 GPRESSURE: 1790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1790 1408.4803 1544.6416 2881.5164 131.0699 -38.5319 -1094.4752 0.0000 9403.8305 0.0000 14236.5316 0.0000 14236.5316 14236.5316 0.0000 LINE MINIMIZER BRACKET: DX 0.000366537 0.00254018 DU -0.262708 12.5293 DUDX -1423.26 -9.5525 9912.92 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 1408.0053 1544.5706 2881.7319 131.0141 -38.5280 -1093.8880 0.0000 9403.7480 0.0000 14236.6538 0.0000 14236.6538 14236.6538 0.0000 LINE MINIMIZER BRACKET: DX 0.000366537 0.000254018 DU -0.262708 0.122256 DUDX -1423.26 -9.5525 972.592 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 1408.4302 1544.6330 2881.5320 131.0637 -38.5315 -1094.4169 0.0000 9403.8222 0.0000 14236.5326 0.0000 14236.5326 14236.5326 0.0000 LINE MINIMIZER BRACKET: DX 0.000366537 2.54018e-05 DU -0.262708 0.00102174 DUDX -1423.26 -9.5525 88.5707 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 1408.4752 1544.6408 2881.5179 131.0693 -38.5319 -1094.4693 0.0000 9403.8297 0.0000 14236.5316 0.0000 14236.5316 14236.5316 0.0000 LINE MINIMIZER BRACKET: DX 0.000366537 2.54018e-06 DU -0.262708 3.16969e-06 DUDX -1423.26 -9.5525 0.258919 LINE MINIMIZER REDUCING GRADIENT FROM 1329.12 TO 1.32912 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 1405.8271 1544.9649 2886.8260 132.0636 -38.4924 -1089.2205 0.0000 9402.7208 0.0000 14244.6895 0.0000 14244.6895 14244.6895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00304636 DU 0 8.15789 DUDX -1329.12 -1329.12 6714.35 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 1407.6168 1544.4671 2881.5123 131.1408 -38.5257 -1093.6610 0.0000 9403.6438 0.0000 14236.1941 0.0000 14236.1941 14236.1941 0.0000 LINE MINIMIZER BRACKET: DX 0.000505234 0.00254113 DU -0.337524 8.49541 DUDX -1329.12 -6.29041 6714.35 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 1407.2477 1544.4138 2881.6419 131.1907 -38.5225 -1093.2451 0.0000 9403.5507 0.0000 14236.2772 0.0000 14236.2772 14236.2772 0.0000 LINE MINIMIZER BRACKET: DX 0.000505234 0.000254113 DU -0.337524 0.083111 DUDX -1329.12 -6.29041 660.351 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 1407.5780 1544.4607 2881.5213 131.1453 -38.5254 -1093.6197 0.0000 9403.6345 0.0000 14236.1947 0.0000 14236.1947 14236.1947 0.0000 LINE MINIMIZER BRACKET: DX 0.000505234 2.54113e-05 DU -0.337524 0.00067794 DUDX -1329.12 -6.29041 60.3319 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 1407.6129 1544.4664 2881.5132 131.1412 -38.5256 -1093.6569 0.0000 9403.6429 0.0000 14236.1941 0.0000 14236.1941 14236.1941 0.0000 LINE MINIMIZER BRACKET: DX 0.000505234 2.54113e-06 DU -0.337524 1.14829e-05 DUDX -1329.12 -6.29041 0.371412 LINE MINIMIZER REDUCING GRADIENT FROM 2069.06 TO 2.06906 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 1417.6883 1546.2471 2883.3358 131.1106 -38.4913 -1102.7844 0.0000 9402.4303 0.0000 14239.5364 0.0000 14239.5364 14239.5364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00200404 DU 0 3.34236 DUDX -2069.06 -2069.06 5461.82 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1800 1410.0705 1544.7366 2881.2497 131.0503 -38.5167 -1096.2806 0.0000 9403.3046 0.0000 14235.6145 0.0000 14235.6145 14235.6145 0.0000 LINE MINIMIZER BRACKET: DX 0.000554805 0.00144923 DU -0.579553 3.92191 DUDX -2069.06 -16.8854 5461.82 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 1410.7540 1544.8352 2881.2764 131.0370 -38.5143 -1096.9537 0.0000 9403.2166 0.0000 14235.6512 0.0000 14235.6512 14235.6512 0.0000 LINE MINIMIZER BRACKET: DX 0.000554805 0.000144923 DU -0.579553 0.0366399 DUDX -2069.06 -16.8854 522.707 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 1410.1381 1544.7459 2881.2506 131.0488 -38.5164 -1096.3481 0.0000 9403.2958 0.0000 14235.6147 0.0000 14235.6147 14235.6147 0.0000 LINE MINIMIZER BRACKET: DX 0.000554805 1.44923e-05 DU -0.579553 0.00013938 DUDX -2069.06 -16.8854 37.0042 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 1410.0920 1544.7396 2881.2500 131.0498 -38.5166 -1096.3021 0.0000 9403.3018 0.0000 14235.6145 0.0000 14235.6145 14235.6145 0.0000 LINE MINIMIZER BRACKET: DX 4.61663e-06 9.87567e-06 DU -4.17181e-05 0.000181098 DUDX -16.8854 0.279859 37.0042 LINE MINIMIZER REDUCING GRADIENT FROM 3607.4 TO 3.6074 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 1404.5890 1544.2290 2882.8503 131.9096 -38.4813 -1089.8053 0.0000 9402.0795 0.0000 14237.3707 0.0000 14237.3707 14237.3707 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132593 DU 0 1.75623 DUDX -3607.4 -3607.4 6301.02 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 1407.8013 1544.3556 2880.9687 131.2765 -38.5043 -1094.0140 0.0000 9402.8517 0.0000 14234.7355 0.0000 14234.7355 14234.7355 0.0000 LINE MINIMIZER BRACKET: DX 0.000484918 0.000841012 DU -0.879017 2.63525 DUDX -3607.4 -13.7543 6301.02 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 1407.4363 1544.3120 2881.0212 131.3261 -38.5021 -1093.6069 0.0000 9402.7740 0.0000 14234.7606 0.0000 14234.7606 14234.7606 0.0000 LINE MINIMIZER BRACKET: DX 0.000484918 8.41012e-05 DU -0.879017 0.025157 DUDX -3607.4 -13.7543 612.384 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 1407.7643 1544.3509 2880.9726 131.2813 -38.5041 -1093.9734 0.0000 9402.8439 0.0000 14234.7356 0.0000 14234.7356 14234.7356 0.0000 LINE MINIMIZER BRACKET: DX 0.000484918 8.41012e-06 DU -0.879017 0.000159125 DUDX -3607.4 -13.7543 48.8141 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 1407.7935 1544.3546 2880.9695 131.2775 -38.5042 -1094.0054 0.0000 9402.8500 0.0000 14234.7354 0.0000 14234.7354 14234.7354 0.0000 LINE MINIMIZER BRACKET: DX 1.77009e-06 6.64004e-06 DU -3.09014e-05 0.000190026 DUDX -13.7543 -0.586237 48.8141 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4133.86 TO 4.13386 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 1440.1498 1559.2158 3100.7807 142.2456 -38.5008 -1108.4023 0.0000 9403.0331 0.0000 14498.5219 0.0000 14498.5219 14498.5219 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00491972 DU 0 263.786 DUDX -4133.86 -4133.86 109546 PRESSURE: 1810 0 0 0 0 0 0 0 0 0 GPRESSURE: 1810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1810 1409.0016 1544.7334 2882.3694 130.7890 -38.5038 -1095.7118 0.0000 9402.8677 0.0000 14235.5455 0.0000 14235.5455 14235.5455 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000491972 DU 0 0.810086 DUDX -4133.86 -4133.86 7448.62 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 1408.1739 1544.4617 2880.9433 131.0623 -38.5041 -1094.6225 0.0000 9402.8564 0.0000 14234.3710 0.0000 14234.3710 14234.3710 0.0000 LINE MINIMIZER BRACKET: DX 0.000175915 0.000316057 DU -0.36446 1.17455 DUDX -4133.86 -7.0514 7448.62 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 1408.2483 1544.4843 2881.0006 131.0284 -38.5041 -1094.7325 0.0000 9402.8575 0.0000 14234.3825 0.0000 14234.3825 14234.3825 0.0000 LINE MINIMIZER BRACKET: DX 0.000175915 3.16057e-05 DU -0.36446 0.011541 DUDX -4133.86 -7.0514 736.108 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 1408.1812 1544.4639 2880.9482 131.0588 -38.5041 -1094.6335 0.0000 9402.8565 0.0000 14234.3711 0.0000 14234.3711 14234.3711 0.0000 LINE MINIMIZER BRACKET: DX 0.000175915 3.16057e-06 DU -0.36446 7.55207e-05 DUDX -4133.86 -7.0514 67.2407 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 1408.1747 1544.4620 2880.9438 131.0619 -38.5041 -1094.6237 0.0000 9402.8564 0.0000 14234.3710 0.0000 14234.3710 14234.3710 0.0000 LINE MINIMIZER BRACKET: DX 3.60085e-07 2.80048e-06 DU -2.50613e-06 7.80268e-05 DUDX -7.0514 1.41248 67.2407 LINE MINIMIZER REDUCING GRADIENT FROM 1396.53 TO 1.39653 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 1507.4410 1581.5683 2993.7135 144.5596 -38.5479 -1094.4801 0.0000 9403.3345 0.0000 14497.5889 0.0000 14497.5889 14497.5889 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0134294 DU 0 263.218 DUDX -1396.53 -1396.53 40393.7 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 1408.6800 1544.2824 2882.0305 131.1166 -38.5084 -1095.1606 0.0000 9402.9033 0.0000 14235.3438 0.0000 14235.3438 14235.3438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134294 DU 0 0.972863 DUDX -1396.53 -1396.53 2842.16 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 1408.1114 1544.3076 2881.0427 131.0485 -38.5055 -1094.8140 0.0000 9402.8718 0.0000 14234.0626 0.0000 14234.0626 14234.0626 0.0000 LINE MINIMIZER BRACKET: DX 0.000442125 0.000900816 DU -0.30838 1.28124 DUDX -1396.53 1.09906 2842.16 LINE MINIMIZER REDUCING GRADIENT FROM 1399.17 TO 1.39917 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 1434.1498 1574.9407 2976.0419 138.9246 -38.5860 -1070.2650 0.0000 9403.1997 0.0000 14418.4056 0.0000 14418.4056 14418.4056 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0104766 DU 0 184.343 DUDX -1399.17 -1399.17 36424.5 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 1406.3407 1544.2144 2881.3673 130.9413 -38.5135 -1092.6616 0.0000 9402.9037 0.0000 14234.5922 0.0000 14234.5922 14234.5922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104766 DU 0 0.52957 DUDX -1399.17 -1399.17 2411.09 PRESSURE: 1820 0 0 0 0 0 0 0 0 0 GPRESSURE: 1820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1820 1407.3480 1544.1919 2880.9236 130.9859 -38.5084 -1094.0312 0.0000 9402.8835 0.0000 14233.7933 0.0000 14233.7933 14233.7933 0.0000 LINE MINIMIZER BRACKET: DX 0.00038481 0.000662851 DU -0.269293 0.798863 DUDX -1399.17 -0.318807 2411.09 LINE MINIMIZER REDUCING GRADIENT FROM 1124.68 TO 1.12468 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 1482.9641 1597.8095 3065.4770 152.5546 -38.6092 -1092.7237 0.0000 9402.8841 0.0000 14570.3563 0.0000 14570.3563 14570.3563 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0151183 DU 0 336.563 DUDX -1124.68 -1124.68 45480.6 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 1408.4356 1544.1747 2882.3676 131.1892 -38.5186 -1094.8747 0.0000 9402.8818 0.0000 14235.6556 0.0000 14235.6556 14235.6556 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151183 DU 0 1.86233 DUDX -1124.68 -1124.68 3586.41 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 1407.4767 1544.0786 2880.9197 130.9958 -38.5109 -1094.2524 0.0000 9402.8831 0.0000 14233.5905 0.0000 14233.5905 14233.5905 0.0000 LINE MINIMIZER BRACKET: DX 0.000360769 0.00115106 DU -0.202752 2.06508 DUDX -1124.68 0.589861 3586.41 LINE MINIMIZER REDUCING GRADIENT FROM 950.372 TO 0.950372 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 1499.6068 1601.1913 3023.2082 149.3993 -38.5959 -1102.3154 0.0000 9402.4768 0.0000 14534.9711 0.0000 14534.9711 14534.9711 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0184061 DU 0 301.381 DUDX -950.372 -950.372 33645.2 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 1409.2878 1544.0698 2882.1423 131.2273 -38.5194 -1096.0160 0.0000 9402.8402 0.0000 14235.0322 0.0000 14235.0322 14235.0322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184061 DU 0 1.44164 DUDX -950.372 -950.372 2517.45 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 1407.8094 1543.9497 2880.9669 131.0236 -38.5132 -1094.7569 0.0000 9402.8712 0.0000 14233.3507 0.0000 14233.3507 14233.3507 0.0000 LINE MINIMIZER BRACKET: DX 0.000504515 0.0013361 DU -0.239818 1.68145 DUDX -950.372 -0.202273 2517.45 LINE MINIMIZER REDUCING GRADIENT FROM 1113.25 TO 1.11325 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 1460.1304 1588.8812 3017.5671 157.7046 -38.5767 -1066.1818 0.0000 9402.5004 0.0000 14522.0253 0.0000 14522.0253 14522.0253 0.0000 LINE MINIMIZER BRACKET: DX 0 0.015203 DU 0 288.675 DUDX -1113.25 -1113.25 38872 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 1406.6254 1542.9938 2881.8003 132.0253 -38.5198 -1093.0155 0.0000 9402.8319 0.0000 14234.7414 0.0000 14234.7414 14234.7414 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015203 DU 0 1.3907 DUDX -1113.25 -1113.25 2941.15 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 1407.3432 1543.5667 2880.9050 131.2617 -38.5150 -1094.3034 0.0000 9402.8604 0.0000 14233.1186 0.0000 14233.1186 14233.1186 0.0000 LINE MINIMIZER BRACKET: DX 0.000417275 0.00110302 DU -0.23212 1.62282 DUDX -1113.25 0.508659 2941.15 LINE MINIMIZER REDUCING GRADIENT FROM 850.941 TO 0.850941 PRESSURE: 1830 0 0 0 0 0 0 0 0 0 GPRESSURE: 1830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1830 1483.8987 1580.7650 3029.2736 151.2576 -38.4942 -1092.8053 0.0000 9402.9827 0.0000 14516.8781 0.0000 14516.8781 14516.8781 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0162594 DU 0 283.759 DUDX -850.941 -850.941 35618 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 1408.7057 1543.1632 2881.6879 131.8147 -38.5133 -1095.0095 0.0000 9402.8707 0.0000 14234.7193 0.0000 14234.7193 14234.7193 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162594 DU 0 1.60074 DUDX -850.941 -850.941 2820.96 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 1407.5349 1543.3915 2880.8069 131.3609 -38.5146 -1094.4842 0.0000 9402.8628 0.0000 14232.9582 0.0000 14232.9582 14232.9582 0.0000 LINE MINIMIZER BRACKET: DX 0.000376907 0.00124903 DU -0.160442 1.76118 DUDX -850.941 -0.335087 2820.96 LINE MINIMIZER REDUCING GRADIENT FROM 792.803 TO 0.792803 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 1454.8291 1568.0172 2973.8064 144.4870 -38.4467 -1094.5184 0.0000 9403.4237 0.0000 14411.5984 0.0000 14411.5984 14411.5984 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0148057 DU 0 178.64 DUDX -792.803 -792.803 24805.5 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 1408.2399 1542.8921 2881.4616 131.7092 -38.5082 -1095.0093 0.0000 9402.9172 0.0000 14233.7023 0.0000 14233.7023 14233.7023 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00148057 DU 0 0.744172 DUDX -792.803 -792.803 1797.15 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 1407.6558 1543.1689 2880.7998 131.4447 -38.5127 -1094.6571 0.0000 9402.8794 0.0000 14232.7787 0.0000 14232.7787 14232.7787 0.0000 LINE MINIMIZER BRACKET: DX 0.000453054 0.00102751 DU -0.179503 0.923675 DUDX -792.803 0.283803 1797.15 LINE MINIMIZER REDUCING GRADIENT FROM 830.238 TO 0.830238 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 1432.1630 1559.6442 2937.0264 138.0252 -38.4730 -1084.2513 0.0000 9403.6018 0.0000 14347.7364 0.0000 14347.7364 14347.7364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0120605 DU 0 114.958 DUDX -830.238 -830.238 19934.8 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 1407.0997 1542.7151 2881.3368 131.4931 -38.5090 -1094.0646 0.0000 9402.9502 0.0000 14233.0214 0.0000 14233.0214 14233.0214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120605 DU 0 0.242687 DUDX -830.238 -830.238 1233.27 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 1407.3517 1542.9302 2880.8813 131.4479 -38.5112 -1094.4306 0.0000 9402.9078 0.0000 14232.5771 0.0000 14232.5771 14232.5771 0.0000 LINE MINIMIZER BRACKET: DX 0.000485382 0.000720666 DU -0.201553 0.44424 DUDX -830.238 -0.167309 1233.27 LINE MINIMIZER REDUCING GRADIENT FROM 820.366 TO 0.820366 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 1440.0288 1553.9969 2927.3980 138.6762 -38.4888 -1100.2118 0.0000 9403.5139 0.0000 14324.9133 0.0000 14324.9133 14324.9133 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0106768 DU 0 92.3362 DUDX -820.366 -820.366 18128 PRESSURE: 1840 0 0 0 0 0 0 0 0 0 GPRESSURE: 1840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1840 1408.4326 1542.6409 2880.8948 131.6637 -38.5092 -1095.3791 0.0000 9402.9672 0.0000 14232.7109 0.0000 14232.7109 14232.7109 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106768 DU 0 0.133782 DUDX -820.366 -820.366 1071.15 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 1407.7610 1542.7668 2880.7606 131.5277 -38.5104 -1094.8522 0.0000 9402.9336 0.0000 14232.3872 0.0000 14232.3872 14232.3872 0.0000 LINE MINIMIZER BRACKET: DX 0.000463104 0.000604573 DU -0.189963 0.323745 DUDX -820.366 -0.032607 1071.15 LINE MINIMIZER REDUCING GRADIENT FROM 908.728 TO 0.908728 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 1417.8288 1552.4493 2917.1107 137.5027 -38.4727 -1084.9378 0.0000 9403.2788 0.0000 14304.7597 0.0000 14304.7597 14304.7597 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00871314 DU 0 72.3725 DUDX -908.728 -908.728 17568.5 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 1407.0652 1542.5798 2880.7486 131.7382 -38.5069 -1094.1978 0.0000 9402.9669 0.0000 14232.3940 0.0000 14232.3940 14232.3940 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000871314 DU 0 0.00685223 DUDX -908.728 -908.728 925.088 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 1407.3688 1542.6421 2880.6542 131.6213 -38.5086 -1094.5371 0.0000 9402.9501 0.0000 14232.1908 0.0000 14232.1908 14232.1908 0.0000 LINE MINIMIZER BRACKET: DX 0.000431919 0.000439395 DU -0.196327 0.203179 DUDX -908.728 -0.118145 925.088 LINE MINIMIZER REDUCING GRADIENT FROM 980.012 TO 0.980012 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 1418.0649 1553.4286 2911.3807 134.0921 -38.4733 -1093.0973 0.0000 9403.0492 0.0000 14288.4448 0.0000 14288.4448 14288.4448 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0075052 DU 0 56.2539 DUDX -980.012 -980.012 15963.7 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 1407.1017 1542.7803 2880.8611 131.5428 -38.5054 -1094.6476 0.0000 9402.9588 0.0000 14232.0917 0.0000 14232.0917 14232.0917 0.0000 LINE MINIMIZER BRACKET: DX 0.00075052 0.00675468 DU -0.0991055 56.353 DUDX -980.012 715.849 15963.7 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 1407.1784 1542.6964 2880.6959 131.5671 -38.5068 -1094.6078 0.0000 9402.9551 0.0000 14231.9783 0.0000 14231.9783 14231.9783 0.0000 LINE MINIMIZER BRACKET: DX 0.000433702 0.000316818 DU -0.212503 0.113397 DUDX -980.012 -0.0184719 715.849 LINE MINIMIZER REDUCING GRADIENT FROM 994.72 TO 0.99472 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 1427.4971 1553.6604 2912.7339 131.5314 -38.4570 -1103.0636 0.0000 9402.8863 0.0000 14286.7884 0.0000 14286.7884 14286.7884 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00702439 DU 0 54.8101 DUDX -994.72 -994.72 16579.5 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 1408.0141 1542.9097 2881.0069 131.2448 -38.5021 -1095.7218 0.0000 9402.9471 0.0000 14231.8988 0.0000 14231.8988 14231.8988 0.0000 LINE MINIMIZER BRACKET: DX 0.000702439 0.00632195 DU -0.0795338 54.8897 DUDX -994.72 768.17 16579.5 PRESSURE: 1850 0 0 0 0 0 0 0 0 0 GPRESSURE: 1850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1850 1407.6173 1542.7926 2880.7921 131.3766 -38.5041 -1095.2437 0.0000 9402.9506 0.0000 14231.7812 0.0000 14231.7812 14231.7812 0.0000 LINE MINIMIZER BRACKET: DX 0.000396338 0.000306101 DU -0.197101 0.117567 DUDX -994.72 0.0870912 768.17 LINE MINIMIZER REDUCING GRADIENT FROM 923.089 TO 0.923089 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 1413.3206 1549.8735 2909.6796 135.4730 -38.5025 -1085.1144 0.0000 9402.8468 0.0000 14287.5765 0.0000 14287.5765 14287.5765 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0073126 DU 0 55.7953 DUDX -923.089 -923.089 16211.5 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 1406.9553 1542.6636 2880.6597 131.4794 -38.5043 -1094.4634 0.0000 9402.9390 0.0000 14231.7294 0.0000 14231.7294 14231.7294 0.0000 LINE MINIMIZER BRACKET: DX 0.00073126 0.00658134 DU -0.0518335 55.8472 DUDX -923.089 781.823 16211.5 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 1407.2248 1542.6996 2880.6376 131.4238 -38.5042 -1094.8275 0.0000 9402.9443 0.0000 14231.5984 0.0000 14231.5984 14231.5984 0.0000 LINE MINIMIZER BRACKET: DX 0.000396024 0.000335236 DU -0.182831 0.130998 DUDX -923.089 -0.0561451 781.823 LINE MINIMIZER REDUCING GRADIENT FROM 891.245 TO 0.891245 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 1417.0263 1547.2933 2900.8923 135.8411 -38.5063 -1089.8490 0.0000 9402.9734 0.0000 14275.6712 0.0000 14275.6712 14275.6712 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00709747 DU 0 44.0728 DUDX -891.245 -891.245 13302.7 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 1407.0937 1542.4289 2880.4278 131.6169 -38.5047 -1094.5383 0.0000 9402.9461 0.0000 14231.4704 0.0000 14231.4704 14231.4704 0.0000 LINE MINIMIZER BRACKET: DX 0.000709747 0.00638773 DU -0.127959 44.2007 DUDX -891.245 530.558 13302.7 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 1407.1138 1542.5110 2880.4478 131.5384 -38.5045 -1094.6516 0.0000 9402.9454 0.0000 14231.4001 0.0000 14231.4001 14231.4001 0.0000 LINE MINIMIZER BRACKET: DX 0.000444878 0.000264869 DU -0.198248 0.0702894 DUDX -891.245 0.0403217 530.558 LINE MINIMIZER REDUCING GRADIENT FROM 899.282 TO 0.899282 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 1428.3826 1546.6635 2900.0164 133.8263 -38.5116 -1106.1563 0.0000 9403.1191 0.0000 14267.3398 0.0000 14267.3398 14267.3398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00651561 DU 0 35.9397 DUDX -899.282 -899.282 11955.1 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 1408.4416 1542.3160 2880.4581 131.5390 -38.5055 -1095.9800 0.0000 9402.9617 0.0000 14231.2309 0.0000 14231.2309 14231.2309 0.0000 LINE MINIMIZER BRACKET: DX 0.000651561 0.00586405 DU -0.169283 36.1089 DUDX -899.282 379.818 11955.1 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 1408.0289 1542.3598 2880.4101 131.5335 -38.5052 -1095.5897 0.0000 9402.9568 0.0000 14231.1941 0.0000 14231.1941 14231.1941 0.0000 LINE MINIMIZER BRACKET: DX 0.000458109 0.000193452 DU -0.20601 0.0367277 DUDX -899.282 -0.0866478 379.818 LINE MINIMIZER REDUCING GRADIENT FROM 904.548 TO 0.904548 PRESSURE: 1860 0 0 0 0 0 0 0 0 0 GPRESSURE: 1860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1860 1407.9566 1543.7187 2898.0080 132.1764 -38.5160 -1086.6212 0.0000 9403.1971 0.0000 14259.9197 0.0000 14259.9197 14259.9197 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00602982 DU 0 28.7255 DUDX -904.548 -904.548 10427.2 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 1407.2737 1541.9698 2880.7000 131.4343 -38.5066 -1094.8601 0.0000 9402.9799 0.0000 14230.9910 0.0000 14230.9910 14230.9910 0.0000 LINE MINIMIZER BRACKET: DX 0.000602982 0.00542684 DU -0.203134 28.9287 DUDX -904.548 230.718 10427.2 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 1407.4138 1542.0396 2880.6145 131.4515 -38.5063 -1095.0114 0.0000 9402.9752 0.0000 14230.9769 0.0000 14230.9769 14230.9769 0.0000 LINE MINIMIZER BRACKET: DX 0.000480432 0.00012255 DU -0.217278 0.0141445 DUDX -904.548 0.0501183 230.718 LINE MINIMIZER REDUCING GRADIENT FROM 1021.82 TO 1.02182 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 1412.3696 1548.8872 2890.4634 132.3920 -38.5215 -1094.0404 0.0000 9403.1742 0.0000 14254.7244 0.0000 14254.7244 14254.7244 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0050308 DU 0 23.7476 DUDX -1021.82 -1021.82 10489.7 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 1407.2624 1542.2592 2880.3918 131.4000 -38.5081 -1095.0489 0.0000 9402.9941 0.0000 14230.7506 0.0000 14230.7506 14230.7506 0.0000 LINE MINIMIZER BRACKET: DX 0.00050308 0.00452772 DU -0.22624 23.9738 DUDX -1021.82 122.612 10489.7 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 1407.2718 1542.2308 2880.4028 131.4040 -38.5079 -1095.0463 0.0000 9402.9921 0.0000 14230.7473 0.0000 14230.7473 14230.7473 0.0000 LINE MINIMIZER BRACKET: DX 0.000449191 5.38891e-05 DU -0.22953 0.0032899 DUDX -1021.82 -0.0332804 122.612 LINE MINIMIZER REDUCING GRADIENT FROM 882.486 TO 0.882486 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 1421.6591 1548.1623 2890.5566 135.8562 -38.4997 -1106.2763 0.0000 9402.9744 0.0000 14254.4326 0.0000 14254.4326 14254.4326 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00546602 DU 0 23.6853 DUDX -882.486 -882.486 9567.64 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 1408.0844 1542.4072 2880.1836 131.7022 -38.5073 -1096.3101 0.0000 9402.9893 0.0000 14230.5493 0.0000 14230.5493 14230.5493 0.0000 LINE MINIMIZER BRACKET: DX 0.000546602 0.00491942 DU -0.198067 23.8833 DUDX -882.486 157.904 9567.64 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 1407.9521 1542.3745 2880.1992 131.6548 -38.5074 -1096.1203 0.0000 9402.9897 0.0000 14230.5427 0.0000 14230.5427 14230.5427 0.0000 LINE MINIMIZER BRACKET: DX 0.000463653 8.29487e-05 DU -0.20464 0.00657313 DUDX -882.486 -0.0293852 157.904 LINE MINIMIZER REDUCING GRADIENT FROM 896.972 TO 0.896972 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 1399.8047 1546.1707 2892.1822 133.2301 -38.5022 -1082.0863 0.0000 9402.7988 0.0000 14253.5979 0.0000 14253.5979 14253.5979 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00507037 DU 0 23.0553 DUDX -896.972 -896.972 10014.7 PRESSURE: 1870 0 0 0 0 0 0 0 0 0 GPRESSURE: 1870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1870 1406.5748 1542.3846 2880.1118 131.6756 -38.5070 -1094.8464 0.0000 9402.9697 0.0000 14230.3630 0.0000 14230.3630 14230.3630 0.0000 LINE MINIMIZER BRACKET: DX 0.000507037 0.00456333 DU -0.17965 23.2349 DUDX -896.972 188.472 10014.7 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 1406.8050 1542.3770 2880.1066 131.6698 -38.5071 -1095.0697 0.0000 9402.9732 0.0000 14230.3548 0.0000 14230.3548 14230.3548 0.0000 LINE MINIMIZER BRACKET: DX 0.000419007 8.80294e-05 DU -0.187905 0.00825461 DUDX -896.972 -0.044367 188.472 LINE MINIMIZER REDUCING GRADIENT FROM 1013.09 TO 1.01309 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 1409.1497 1544.3088 2890.2211 132.6956 -38.4891 -1092.4753 0.0000 9402.6987 0.0000 14248.1095 0.0000 14248.1095 14248.1095 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00427596 DU 0 17.7548 DUDX -1013.09 -1013.09 9329.73 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 1406.5798 1542.2631 2880.0985 131.6593 -38.5055 -1094.8979 0.0000 9402.9449 0.0000 14230.1422 0.0000 14230.1422 14230.1422 0.0000 LINE MINIMIZER BRACKET: DX 0.000427596 0.00384836 DU -0.212604 17.9674 DUDX -1013.09 18.7025 9329.73 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 1406.5977 1542.2714 2880.0891 131.6593 -38.5057 -1094.9159 0.0000 9402.9477 0.0000 14230.1436 0.0000 14230.1436 14230.1436 0.0000 LINE MINIMIZER BRACKET: DX 4.27596e-05 0.00384836 DU -0.00139924 17.9674 DUDX -84.4825 18.7025 9329.73 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 1406.5830 1542.2645 2880.0966 131.6593 -38.5055 -1094.9012 0.0000 9402.9454 0.0000 14230.1421 0.0000 14230.1421 14230.1421 0.0000 LINE MINIMIZER BRACKET: DX 3.49842e-05 7.77538e-06 DU -0.00149027 9.10355e-05 DUDX -84.4825 -0.0607303 18.7025 LINE MINIMIZER REDUCING GRADIENT FROM 973.049 TO 0.973049 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 1418.3995 1544.1998 2886.7086 133.8472 -38.4987 -1102.6991 0.0000 9402.6872 0.0000 14244.6446 0.0000 14244.6446 14244.6446 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00424369 DU 0 14.5025 DUDX -973.049 -973.049 7820.04 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 1407.4250 1542.1766 2879.9667 131.8034 -38.5050 -1095.8696 0.0000 9402.9158 0.0000 14229.9130 0.0000 14229.9130 14229.9130 0.0000 LINE MINIMIZER BRACKET: DX 0.000470259 0.00377343 DU -0.229071 14.7315 DUDX -973.049 -1.26417 7820.04 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 1408.1846 1542.1605 2880.0178 131.9368 -38.5045 -1096.6279 0.0000 9402.8923 0.0000 14230.0597 0.0000 14230.0597 14230.0597 0.0000 LINE MINIMIZER BRACKET: DX 0.000470259 0.000377343 DU -0.229071 0.146646 DUDX -973.049 -1.26417 778.612 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 1407.4976 1542.1728 2879.9656 131.8161 -38.5049 -1095.9462 0.0000 9402.9135 0.0000 14229.9144 0.0000 14229.9144 14229.9144 0.0000 LINE MINIMIZER BRACKET: DX 0.000470259 3.77343e-05 DU -0.229071 0.00143268 DUDX -973.049 -1.26417 76.7172 PRESSURE: 1880 0 0 0 0 0 0 0 0 0 GPRESSURE: 1880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1880 1407.4322 1542.1762 2879.9665 131.8047 -38.5050 -1095.8773 0.0000 9402.9156 0.0000 14229.9130 0.0000 14229.9130 14229.9130 0.0000 LINE MINIMIZER BRACKET: DX 0.000470259 3.77343e-06 DU -0.229071 1.71153e-05 DUDX -973.049 -1.26417 6.53392 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 1407.4258 1542.1766 2879.9667 131.8036 -38.5050 -1095.8704 0.0000 9402.9158 0.0000 14229.9130 0.0000 14229.9130 14229.9130 0.0000 LINE MINIMIZER BRACKET: DX 0.000470259 4.11236e-07 DU -0.229071 1.46804e-05 DUDX -973.049 -1.26417 -0.414322 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 1407.4250 1542.1766 2879.9667 131.8034 -38.5050 -1095.8696 0.0000 9402.9158 0.0000 14229.9130 0.0000 14229.9130 14229.9130 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1059.25 TO 1.05925 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 1399.2936 1544.0405 2888.1805 131.4936 -38.5064 -1082.7579 0.0000 9402.7563 0.0000 14244.5000 0.0000 14244.5000 14244.5000 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00373949 DU 0 14.587 DUDX -1059.25 -1059.25 8893.01 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 1406.1525 1542.1095 2879.9351 131.6687 -38.5053 -1094.5579 0.0000 9402.8979 0.0000 14229.7005 0.0000 14229.7005 14229.7005 0.0000 LINE MINIMIZER BRACKET: DX 0.000399296 0.00334019 DU -0.212525 14.7995 DUDX -1059.25 -4.91084 8893.01 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 1405.1616 1542.1021 2880.0749 131.5748 -38.5056 -1093.4446 0.0000 9402.8831 0.0000 14229.8463 0.0000 14229.8463 14229.8463 0.0000 LINE MINIMIZER BRACKET: DX 0.000399296 0.000334019 DU -0.212525 0.145855 DUDX -1059.25 -4.91084 878.255 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 1406.0504 1542.1068 2879.9422 131.6586 -38.5053 -1094.4473 0.0000 9402.8964 0.0000 14229.7018 0.0000 14229.7018 14229.7018 0.0000 LINE MINIMIZER BRACKET: DX 0.000399296 3.34019e-05 DU -0.212525 0.00130861 DUDX -1059.25 -4.91084 83.3546 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 1406.1423 1542.1092 2879.9357 131.6677 -38.5053 -1094.5469 0.0000 9402.8978 0.0000 14229.7005 0.0000 14229.7005 14229.7005 0.0000 LINE MINIMIZER BRACKET: DX 3.34019e-06 3.00617e-05 DU -5.38097e-07 0.00130915 DUDX -4.91084 3.9152 83.3546 LINE MINIMIZER REDUCING GRADIENT FROM 1024.67 TO 1.02467 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 1409.3945 1542.1747 2885.6555 134.2261 -38.5166 -1092.9423 0.0000 9402.8227 0.0000 14242.8146 0.0000 14242.8146 14242.8146 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00368466 DU 0 13.1141 DUDX -1024.67 -1024.67 8163.96 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 1406.1265 1541.8522 2879.7184 131.8683 -38.5067 -1094.4583 0.0000 9402.8885 0.0000 14229.4888 0.0000 14229.4888 14229.4888 0.0000 LINE MINIMIZER BRACKET: DX 0.00041184 0.00327282 DU -0.211639 13.3258 DUDX -1024.67 -2.97962 8163.96 PRESSURE: 1890 0 0 0 0 0 0 0 0 0 GPRESSURE: 1890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1890 1406.1814 1541.6953 2879.6994 132.0430 -38.5079 -1094.3717 0.0000 9402.8813 0.0000 14229.6208 0.0000 14229.6208 14229.6208 0.0000 LINE MINIMIZER BRACKET: DX 0.00041184 0.000327282 DU -0.211639 0.131999 DUDX -1024.67 -2.97962 809.544 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 1406.1293 1541.8346 2879.7104 131.8852 -38.5069 -1094.4503 0.0000 9402.8878 0.0000 14229.4901 0.0000 14229.4901 14229.4901 0.0000 LINE MINIMIZER BRACKET: DX 0.00041184 3.27282e-05 DU -0.211639 0.00127366 DUDX -1024.67 -2.97962 78.2466 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 1406.1268 1541.8504 2879.7175 131.8700 -38.5068 -1094.4575 0.0000 9402.8884 0.0000 14229.4889 0.0000 14229.4889 14229.4889 0.0000 LINE MINIMIZER BRACKET: DX 0.00041184 3.27282e-06 DU -0.211639 1.13678e-05 DUDX -1024.67 -2.97962 5.14276 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 1406.1266 1541.8518 2879.7182 131.8687 -38.5068 -1094.4581 0.0000 9402.8884 0.0000 14229.4888 0.0000 14229.4888 14229.4888 0.0000 LINE MINIMIZER BRACKET: DX 7.55596e-07 2.51722e-06 DU -7.93094e-06 1.92987e-05 DUDX -2.97962 -1.10441 5.14276 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 1406.1266 1541.8517 2879.7181 131.8688 -38.5068 -1094.4581 0.0000 9402.8884 0.0000 14229.4888 0.0000 14229.4888 14229.4888 0.0000 LINE MINIMIZER BRACKET: DX 7.55596e-07 2.51722e-07 DU -7.93094e-06 8.54578e-06 DUDX -2.97962 -1.10441 -0.479693 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 1406.1266 1541.8518 2879.7182 131.8687 -38.5068 -1094.4581 0.0000 9402.8884 0.0000 14229.4888 0.0000 14229.4888 14229.4888 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1053.42 TO 1.05342 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 1417.0422 1542.7132 2885.6421 131.1320 -38.5246 -1100.2810 0.0000 9402.8314 0.0000 14240.5553 0.0000 14240.5553 14240.5553 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00345706 DU 0 11.0665 DUDX -1053.42 -1053.42 7487.72 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 1407.0829 1541.6873 2879.6894 131.6920 -38.5092 -1095.2607 0.0000 9402.8805 0.0000 14229.2622 0.0000 14229.2622 14229.2622 0.0000 LINE MINIMIZER BRACKET: DX 0.000427981 0.00302908 DU -0.226598 11.2931 DUDX -1053.42 -5.33104 7487.72 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 1407.8268 1541.6171 2879.7984 131.5816 -38.5108 -1095.8149 0.0000 9402.8750 0.0000 14229.3732 0.0000 14229.3732 14229.3732 0.0000 LINE MINIMIZER BRACKET: DX 0.000427981 0.000302908 DU -0.226598 0.11092 DUDX -1053.42 -5.33104 737.639 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 1407.1548 1541.6786 2879.6954 131.6805 -38.5093 -1095.3166 0.0000 9402.8799 0.0000 14229.2632 0.0000 14229.2632 14229.2632 0.0000 LINE MINIMIZER BRACKET: DX 0.000427981 3.02908e-05 DU -0.226598 0.00100297 DUDX -1053.42 -5.33104 68.9197 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1900 1407.0901 1541.6864 2879.6899 131.6909 -38.5092 -1095.2663 0.0000 9402.8804 0.0000 14229.2622 0.0000 14229.2622 14229.2622 0.0000 LINE MINIMIZER BRACKET: DX 3.02908e-06 2.72617e-05 DU -2.86267e-05 0.0010316 DUDX -5.33104 2.09356 68.9197 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 1407.0893 1541.6865 2879.6899 131.6910 -38.5092 -1095.2657 0.0000 9402.8804 0.0000 14229.2622 0.0000 14229.2622 14229.2622 0.0000 LINE MINIMIZER BRACKET: DX 3.02908e-07 2.72617e-05 DU -1.48935e-05 0.0010316 DUDX 1.35109 2.09356 68.9197 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 1407.0901 1541.6864 2879.6899 131.6909 -38.5092 -1095.2663 0.0000 9402.8804 0.0000 14229.2622 0.0000 14229.2622 14229.2622 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 985.701 TO 0.985701 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 1401.4774 1540.9907 2886.1853 131.7014 -38.5393 -1084.2127 0.0000 9402.7372 0.0000 14240.3401 0.0000 14240.3401 14240.3401 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00353041 DU 0 11.0779 DUDX -985.701 -985.701 7269.68 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 1406.0473 1541.3699 2879.7156 131.6095 -38.5129 -1094.0376 0.0000 9402.8624 0.0000 14229.0542 0.0000 14229.0542 14229.0542 0.0000 LINE MINIMIZER BRACKET: DX 0.000421958 0.00310845 DU -0.208017 11.2859 DUDX -985.701 -0.582233 7269.68 LINE MINIMIZER REDUCING GRADIENT FROM 924.348 TO 0.924348 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 1412.4299 1542.2362 2883.6671 132.8616 -38.5303 -1095.9222 0.0000 9402.5946 0.0000 14239.3368 0.0000 14239.3368 14239.3368 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00361413 DU 0 10.2826 DUDX -924.348 -924.348 6620.24 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 1406.4611 1541.2419 2879.4953 131.6819 -38.5152 -1094.3443 0.0000 9402.8287 0.0000 14228.8493 0.0000 14228.8493 14228.8493 0.0000 LINE MINIMIZER BRACKET: DX 0.000443128 0.003171 DU -0.204849 10.4875 DUDX -924.348 -0.149023 6620.24 LINE MINIMIZER REDUCING GRADIENT FROM 890.997 TO 0.890997 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 1412.8623 1543.0441 2884.0928 131.8486 -38.5334 -1097.1319 0.0000 9402.4811 0.0000 14238.6636 0.0000 14238.6636 14238.6636 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359163 DU 0 9.81426 DUDX -890.997 -890.997 6370.44 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 1406.9043 1541.2346 2879.3743 131.6269 -38.5176 -1094.7555 0.0000 9402.7851 0.0000 14228.6522 0.0000 14228.6522 14228.6522 0.0000 LINE MINIMIZER BRACKET: DX 0.000441576 0.00315005 DU -0.197163 10.0114 DUDX -890.997 -2.00011 6370.44 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 1407.2791 1541.2685 2879.4054 131.6007 -38.5193 -1095.0371 0.0000 9402.7542 0.0000 14228.7515 0.0000 14228.7515 14228.7515 0.0000 LINE MINIMIZER BRACKET: DX 0.000441576 0.000315005 DU -0.197163 0.0993142 DUDX -890.997 -2.00011 632.525 PRESSURE: 1910 0 0 0 0 0 0 0 0 0 GPRESSURE: 1910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1910 1406.9396 1541.2366 2879.3730 131.6238 -38.5178 -1094.7841 0.0000 9402.7820 0.0000 14228.6531 0.0000 14228.6531 14228.6531 0.0000 LINE MINIMIZER BRACKET: DX 0.000441576 3.15005e-05 DU -0.197163 0.000947229 DUDX -890.997 -2.00011 61.437 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 1406.9078 1541.2348 2879.3741 131.6266 -38.5176 -1094.7583 0.0000 9402.7848 0.0000 14228.6522 0.0000 14228.6522 14228.6522 0.0000 LINE MINIMIZER BRACKET: DX 0.000441576 3.15005e-06 DU -0.197163 4.61835e-06 DUDX -890.997 -2.00011 4.34347 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 1406.9053 1541.2347 2879.3742 131.6269 -38.5176 -1094.7563 0.0000 9402.7850 0.0000 14228.6522 0.0000 14228.6522 14228.6522 0.0000 LINE MINIMIZER BRACKET: DX 9.08833e-07 2.24122e-06 DU -2.9436e-05 3.40543e-05 DUDX -2.00011 -0.169899 4.34347 LINE MINIMIZER REDUCING GRADIENT FROM 969.771 TO 0.969771 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 1402.2892 1542.2098 2884.7854 132.2779 -38.5354 -1086.3052 0.0000 9402.4361 0.0000 14239.1579 0.0000 14239.1579 14239.1579 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00318093 DU 0 10.5057 DUDX -969.771 -969.771 7606.64 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 1406.0644 1541.1346 2879.2908 131.6288 -38.5198 -1093.8672 0.0000 9402.7447 0.0000 14228.4762 0.0000 14228.4762 14228.4762 0.0000 LINE MINIMIZER BRACKET: DX 0.000361003 0.00281992 DU -0.175968 10.6817 DUDX -969.771 -4.96971 7606.64 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 1405.4634 1541.0938 2879.3495 131.6431 -38.5214 -1093.1604 0.0000 9402.7133 0.0000 14228.5812 0.0000 14228.5812 14228.5812 0.0000 LINE MINIMIZER BRACKET: DX 0.000361003 0.000281992 DU -0.175968 0.105011 DUDX -969.771 -4.96971 749.854 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 1406.0021 1541.1290 2879.2917 131.6297 -38.5199 -1093.7970 0.0000 9402.7415 0.0000 14228.4771 0.0000 14228.4771 14228.4771 0.0000 LINE MINIMIZER BRACKET: DX 0.000361003 2.81992e-05 DU -0.175968 0.000934816 DUDX -969.771 -4.96971 70.4633 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 1406.0581 1541.1340 2879.2908 131.6289 -38.5198 -1093.8602 0.0000 9402.7444 0.0000 14228.4762 0.0000 14228.4762 14228.4762 0.0000 LINE MINIMIZER BRACKET: DX 0.000361003 2.81992e-06 DU -0.175968 1.28297e-05 DUDX -969.771 -4.96971 2.57312 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 1406.0627 1541.1345 2879.2908 131.6288 -38.5198 -1093.8654 0.0000 9402.7446 0.0000 14228.4762 0.0000 14228.4762 14228.4762 0.0000 LINE MINIMIZER BRACKET: DX 0.000361003 7.3609e-07 DU -0.175968 1.56591e-05 DUDX -969.771 -4.96971 -3.0008 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 1406.0644 1541.1346 2879.2908 131.6288 -38.5198 -1093.8672 0.0000 9402.7447 0.0000 14228.4762 0.0000 14228.4762 14228.4762 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 812.635 TO 0.812635 PRESSURE: 1920 0 0 0 0 0 0 0 0 0 GPRESSURE: 1920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1920 1410.1081 1541.6731 2884.6221 132.2487 -38.5312 -1094.6065 0.0000 9402.4643 0.0000 14237.9785 0.0000 14237.9785 14237.9785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366265 DU 0 9.50235 DUDX -812.635 -812.635 6026.25 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 1406.2033 1540.9835 2879.3028 131.6259 -38.5213 -1094.0069 0.0000 9402.7105 0.0000 14228.2978 0.0000 14228.2978 14228.2978 0.0000 LINE MINIMIZER BRACKET: DX 0.000436802 0.00322584 DU -0.178363 9.68071 DUDX -812.635 -3.85966 6026.25 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 1406.3649 1540.9092 2879.4200 131.6371 -38.5223 -1094.1012 0.0000 9402.6854 0.0000 14228.3930 0.0000 14228.3930 14228.3930 0.0000 LINE MINIMIZER BRACKET: DX 0.000436802 0.000322584 DU -0.178363 0.0952201 DUDX -812.635 -3.85966 594.254 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 1406.2172 1540.9746 2879.3104 131.6265 -38.5214 -1094.0167 0.0000 9402.7080 0.0000 14228.2987 0.0000 14228.2987 14228.2987 0.0000 LINE MINIMIZER BRACKET: DX 0.000436802 3.22584e-05 DU -0.178363 0.000856186 DUDX -812.635 -3.85966 55.9193 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 1406.2047 1540.9826 2879.3035 131.6260 -38.5213 -1094.0079 0.0000 9402.7102 0.0000 14228.2978 0.0000 14228.2978 14228.2978 0.0000 LINE MINIMIZER BRACKET: DX 0.000436802 3.22584e-06 DU -0.178363 2.41343e-06 DUDX -812.635 -3.85966 2.11791 LINE MINIMIZER REDUCING GRADIENT FROM 817.592 TO 0.817592 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 1413.6670 1542.7955 2883.7395 131.9797 -38.5107 -1099.0902 0.0000 9402.5141 0.0000 14237.0951 0.0000 14237.0951 14237.0951 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00348277 DU 0 8.79723 DUDX -817.592 -817.592 5888.57 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 1406.8228 1540.9924 2879.2303 131.6019 -38.5201 -1094.6897 0.0000 9402.6855 0.0000 14228.1231 0.0000 14228.1231 14228.1231 0.0000 LINE MINIMIZER BRACKET: DX 0.000425822 0.00305695 DU -0.17469 8.97192 DUDX -817.592 -2.79595 5888.57 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 1407.3168 1541.0358 2879.2833 131.5962 -38.5192 -1095.1689 0.0000 9402.6679 0.0000 14228.2118 0.0000 14228.2118 14228.2118 0.0000 LINE MINIMIZER BRACKET: DX 0.000425822 0.000305695 DU -0.17469 0.0886254 DUDX -817.592 -2.79595 582.64 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 1406.8704 1540.9954 2879.2316 131.6009 -38.5200 -1094.7380 0.0000 9402.6837 0.0000 14228.1239 0.0000 14228.1239 14228.1239 0.0000 LINE MINIMIZER BRACKET: DX 0.000425822 3.05695e-05 DU -0.17469 0.000806701 DUDX -817.592 -2.79595 55.7257 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 1406.8276 1540.9927 2879.2304 131.6018 -38.5201 -1094.6945 0.0000 9402.6853 0.0000 14228.1231 0.0000 14228.1231 14228.1231 0.0000 LINE MINIMIZER BRACKET: DX 0.000425822 3.05695e-06 DU -0.17469 7.45285e-06 DUDX -817.592 -2.79595 3.056 PRESSURE: 1930 0 0 0 0 0 0 0 0 0 GPRESSURE: 1930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1930 1406.8241 1540.9925 2879.2303 131.6018 -38.5201 -1094.6910 0.0000 9402.6854 0.0000 14228.1231 0.0000 14228.1231 14228.1231 0.0000 LINE MINIMIZER BRACKET: DX 8.16505e-07 2.24045e-06 DU -1.69249e-05 2.43777e-05 DUDX -2.79595 -1.23291 3.056 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 1406.8245 1540.9925 2879.2303 131.6018 -38.5201 -1094.6913 0.0000 9402.6854 0.0000 14228.1231 0.0000 14228.1231 14228.1231 0.0000 LINE MINIMIZER BRACKET: DX 2.24045e-07 2.0164e-06 DU -6.62662e-06 3.10043e-05 DUDX -1.23291 -0.804022 3.056 LINE MINIMIZER REDUCING GRADIENT FROM 795.249 TO 0.795249 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 1402.0575 1543.3019 2881.5050 132.6586 -38.5047 -1086.9434 0.0000 9402.5512 0.0000 14236.6261 0.0000 14236.6261 14236.6261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00346995 DU 0 8.50298 DUDX -795.249 -795.249 5704.98 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 1405.9739 1541.0509 2878.9089 131.6652 -38.5183 -1093.7949 0.0000 9402.6683 0.0000 14227.9540 0.0000 14227.9540 14227.9540 0.0000 LINE MINIMIZER BRACKET: DX 0.000425096 0.00304486 DU -0.169133 8.67211 DUDX -795.249 -0.713488 5704.98 LINE MINIMIZER REDUCING GRADIENT FROM 777.661 TO 0.777661 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 1410.6921 1543.0626 2881.6547 132.3677 -38.5111 -1095.6591 0.0000 9402.5640 0.0000 14236.1709 0.0000 14236.1709 14236.1709 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00343082 DU 0 8.2169 DUDX -777.661 -777.661 5577.87 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 1406.2572 1541.0725 2878.7204 131.6839 -38.5176 -1094.0809 0.0000 9402.6548 0.0000 14227.7903 0.0000 14227.7903 14227.7903 0.0000 LINE MINIMIZER BRACKET: DX 0.000420466 0.00301035 DU -0.163703 8.3806 DUDX -777.661 -1.00779 5577.87 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 1406.5108 1541.1264 2878.6753 131.7088 -38.5170 -1094.2760 0.0000 9402.6452 0.0000 14227.8736 0.0000 14227.8736 14227.8736 0.0000 LINE MINIMIZER BRACKET: DX 0.000420466 0.000301035 DU -0.163703 0.0833635 DUDX -777.661 -1.00779 555.061 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 1406.2807 1541.0764 2878.7125 131.6859 -38.5175 -1094.1008 0.0000 9402.6538 0.0000 14227.7911 0.0000 14227.7911 14227.7911 0.0000 LINE MINIMIZER BRACKET: DX 0.000420466 3.01035e-05 DU -0.163703 0.000787912 DUDX -777.661 -1.00779 54.596 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 1406.2595 1541.0729 2878.7195 131.6841 -38.5176 -1094.0829 0.0000 9402.6547 0.0000 14227.7903 0.0000 14227.7903 14227.7903 0.0000 LINE MINIMIZER BRACKET: DX 3.01035e-06 2.70932e-05 DU -1.24196e-05 0.000800331 DUDX -1.00779 4.55257 54.596 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 1406.2589 1541.0728 2878.7198 131.6840 -38.5176 -1094.0824 0.0000 9402.6547 0.0000 14227.7903 0.0000 14227.7903 14227.7903 0.0000 LINE MINIMIZER BRACKET: DX 2.22074e-06 7.89614e-07 DU -1.62908e-05 3.87119e-06 DUDX -1.00779 3.09409 4.55257 PRESSURE: 1940 0 0 0 0 0 0 0 0 0 GPRESSURE: 1940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1940 1406.2587 1541.0727 2878.7199 131.6840 -38.5176 -1094.0822 0.0000 9402.6547 0.0000 14227.7903 0.0000 14227.7903 14227.7903 0.0000 LINE MINIMIZER BRACKET: DX 3.294e-07 7.89614e-07 DU -1.11426e-05 3.87119e-06 DUDX 2.48566 3.09409 4.55257 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 1406.2589 1541.0728 2878.7198 131.6840 -38.5176 -1094.0824 0.0000 9402.6547 0.0000 14227.7903 0.0000 14227.7903 14227.7903 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 631.108 TO 0.631108 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 1415.4614 1540.7426 2886.1259 130.6656 -38.4963 -1099.3630 0.0000 9402.5480 0.0000 14237.6844 0.0000 14237.6844 14237.6844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0040483 DU 0 9.89411 DUDX -631.108 -631.108 5530.42 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 1406.8980 1540.8666 2878.9111 131.5160 -38.5155 -1094.6605 0.0000 9402.6432 0.0000 14227.6589 0.0000 14227.6589 14227.6589 0.0000 LINE MINIMIZER BRACKET: DX 0.000415416 0.00363288 DU -0.131327 10.0254 DUDX -631.108 -1.20938 5530.42 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 1407.5140 1540.7185 2879.1849 131.3810 -38.5136 -1095.1593 0.0000 9402.6332 0.0000 14227.7586 0.0000 14227.7586 14227.7586 0.0000 LINE MINIMIZER BRACKET: DX 0.000415416 0.000363288 DU -0.131327 0.0996292 DUDX -631.108 -1.20938 549.803 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 1406.9572 1540.8504 2878.9340 131.5020 -38.5153 -1094.7106 0.0000 9402.6422 0.0000 14227.6599 0.0000 14227.6599 14227.6599 0.0000 LINE MINIMIZER BRACKET: DX 0.000415416 3.63288e-05 DU -0.131327 0.000985614 DUDX -631.108 -1.20938 53.8837 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 1406.9039 1540.8649 2878.9134 131.5146 -38.5154 -1094.6655 0.0000 9402.6430 0.0000 14227.6589 0.0000 14227.6589 14227.6589 0.0000 LINE MINIMIZER BRACKET: DX 3.63288e-06 3.26959e-05 DU -1.74096e-05 0.00100302 DUDX -1.20938 4.29987 53.8837 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 1406.9025 1540.8653 2878.9129 131.5149 -38.5154 -1094.6643 0.0000 9402.6431 0.0000 14227.6589 0.0000 14227.6589 14227.6589 0.0000 LINE MINIMIZER BRACKET: DX 8.59038e-07 3.26959e-05 DU -1.36866e-05 0.00100302 DUDX 2.99714 4.29987 53.8837 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 1406.9039 1540.8649 2878.9134 131.5146 -38.5154 -1094.6655 0.0000 9402.6430 0.0000 14227.6589 0.0000 14227.6589 14227.6589 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 562.497 TO 0.562497 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 1400.7258 1541.6654 2880.7901 131.3409 -38.5001 -1082.8962 0.0000 9402.5315 0.0000 14235.6573 0.0000 14235.6573 14235.6573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00435022 DU 0 7.99839 DUDX -562.497 -562.497 4257.12 PRESSURE: 1950 0 0 0 0 0 0 0 0 0 GPRESSURE: 1950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1950 1405.8409 1540.8057 2878.6477 131.4407 -38.5138 -1093.3356 0.0000 9402.6294 0.0000 14227.5149 0.0000 14227.5149 14227.5149 0.0000 LINE MINIMIZER BRACKET: DX 0.000509551 0.00384067 DU -0.143978 8.14237 DUDX -562.497 -2.6194 4257.12 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 1405.0987 1540.7878 2878.5324 131.3944 -38.5125 -1092.3249 0.0000 9402.6191 0.0000 14227.5950 0.0000 14227.5950 14227.5950 0.0000 LINE MINIMIZER BRACKET: DX 0.000509551 0.000384067 DU -0.143978 0.0800981 DUDX -562.497 -2.6194 419.923 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 1405.7644 1540.8029 2878.6329 131.4357 -38.5136 -1093.2349 0.0000 9402.6283 0.0000 14227.5156 0.0000 14227.5156 14227.5156 0.0000 LINE MINIMIZER BRACKET: DX 0.000509551 3.84067e-05 DU -0.143978 0.00069401 DUDX -562.497 -2.6194 39.6122 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 1405.8332 1540.8054 2878.6462 131.4402 -38.5137 -1093.3256 0.0000 9402.6293 0.0000 14227.5149 0.0000 14227.5149 14227.5149 0.0000 LINE MINIMIZER BRACKET: DX 0.000509551 3.84067e-06 DU -0.143978 5.87518e-06 DUDX -562.497 -2.6194 1.60354 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 1405.8384 1540.8056 2878.6472 131.4405 -38.5138 -1093.3325 0.0000 9402.6293 0.0000 14227.5149 0.0000 14227.5149 14227.5149 0.0000 LINE MINIMIZER BRACKET: DX 1.21233e-06 2.62833e-06 DU -1.5304e-05 2.11792e-05 DUDX -2.6194 -1.28641 1.60354 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 1405.8379 1540.8056 2878.6471 131.4405 -38.5138 -1093.3318 0.0000 9402.6293 0.0000 14227.5149 0.0000 14227.5149 14227.5149 0.0000 LINE MINIMIZER BRACKET: DX 2.62833e-07 2.3655e-06 DU -1.20475e-05 3.32267e-05 DUDX -1.28641 -0.997412 1.60354 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 1405.8374 1540.8056 2878.6470 131.4405 -38.5138 -1093.3311 0.0000 9402.6293 0.0000 14227.5149 0.0000 14227.5149 14227.5149 0.0000 LINE MINIMIZER BRACKET: DX 2.62833e-07 2.3655e-07 DU -1.20475e-05 1.90685e-05 DUDX -1.28641 -0.997412 -0.737318 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 1405.8379 1540.8056 2878.6471 131.4405 -38.5138 -1093.3318 0.0000 9402.6293 0.0000 14227.5149 0.0000 14227.5149 14227.5149 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 802.493 TO 0.802493 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 1412.6193 1539.9148 2881.0099 133.0306 -38.4919 -1098.2112 0.0000 9402.5096 0.0000 14232.3811 0.0000 14232.3811 14232.3811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00299427 DU 0 4.8662 DUDX -802.493 -802.493 4076.25 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 1406.7524 1540.5388 2878.4557 131.6445 -38.5103 -1094.1746 0.0000 9402.6087 0.0000 14227.3151 0.0000 14227.3151 14227.3151 0.0000 LINE MINIMIZER BRACKET: DX 0.000494896 0.00249937 DU -0.199811 5.06601 DUDX -802.493 -4.61859 4076.25 PRESSURE: 1960 0 0 0 0 0 0 0 0 0 GPRESSURE: 1960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1960 1407.2447 1540.4220 2878.4465 131.7564 -38.5085 -1094.5950 0.0000 9402.5984 0.0000 14227.3644 0.0000 14227.3644 14227.3644 0.0000 LINE MINIMIZER BRACKET: DX 0.000494896 0.000249937 DU -0.199811 0.0493078 DUDX -802.493 -4.61859 399.203 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 1406.8007 1540.5266 2878.4521 131.6554 -38.5101 -1094.2168 0.0000 9402.6076 0.0000 14227.3155 0.0000 14227.3155 14227.3155 0.0000 LINE MINIMIZER BRACKET: DX 0.000494896 2.49937e-05 DU -0.199811 0.000408623 DUDX -802.493 -4.61859 35.7345 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 1406.7577 1540.5375 2878.4552 131.6457 -38.5102 -1094.1793 0.0000 9402.6086 0.0000 14227.3151 0.0000 14227.3151 14227.3151 0.0000 LINE MINIMIZER BRACKET: DX 0.000494896 2.75272e-06 DU -0.199811 6.25228e-06 DUDX -802.493 -4.61859 -0.174553 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 1406.7524 1540.5388 2878.4557 131.6445 -38.5103 -1094.1746 0.0000 9402.6087 0.0000 14227.3151 0.0000 14227.3151 14227.3151 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1456.69 TO 1.45669 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 1410.4295 1540.2585 2879.4171 131.6277 -38.5000 -1096.5130 0.0000 9402.4931 0.0000 14229.2128 0.0000 14229.2128 14229.2128 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019641 DU 0 1.89775 DUDX -1456.69 -1456.69 3427.44 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 1407.6290 1540.3262 2878.1979 131.5857 -38.5074 -1094.9229 0.0000 9402.5727 0.0000 14226.8812 0.0000 14226.8812 14226.8812 0.0000 LINE MINIMIZER BRACKET: DX 0.000590423 0.00137368 DU -0.433909 2.33166 DUDX -1456.69 -10.99 3427.44 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 1407.8606 1540.2923 2878.2051 131.5787 -38.5066 -1095.0916 0.0000 9402.5645 0.0000 14226.9029 0.0000 14226.9029 14226.9029 0.0000 LINE MINIMIZER BRACKET: DX 0.000590423 0.000137368 DU -0.433909 0.0217476 DUDX -1456.69 -10.99 327.477 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 1407.6517 1540.3225 2878.1975 131.5849 -38.5073 -1094.9399 0.0000 9402.5719 0.0000 14226.8813 0.0000 14226.8813 14226.8813 0.0000 LINE MINIMIZER BRACKET: DX 0.000590423 1.37368e-05 DU -0.433909 0.00010765 DUDX -1456.69 -10.99 22.8152 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 1407.6356 1540.3251 2878.1977 131.5855 -38.5073 -1094.9279 0.0000 9402.5724 0.0000 14226.8812 0.0000 14226.8812 14226.8812 0.0000 LINE MINIMIZER BRACKET: DX 4.00939e-06 9.72737e-06 DU -1.21958e-05 0.000119846 DUDX -10.99 -1.12406 22.8152 LINE MINIMIZER REDUCING GRADIENT FROM 2295.63 TO 2.29563 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 1401.7134 1538.5595 2880.3783 131.9485 -38.4993 -1088.3753 0.0000 9402.4720 0.0000 14228.1971 0.0000 14228.1971 14228.1971 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129866 DU 0 1.31589 DUDX -2295.63 -2295.63 4372.18 PRESSURE: 1970 0 0 0 0 0 0 0 0 0 GPRESSURE: 1970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1970 1405.4316 1539.6094 2878.3423 131.6544 -38.5048 -1092.7092 0.0000 9402.5363 0.0000 14226.3600 0.0000 14226.3600 14226.3600 0.0000 LINE MINIMIZER BRACKET: DX 0.00045049 0.000848174 DU -0.521204 1.8371 DUDX -2295.63 -14.6138 4372.18 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 1405.0339 1539.4866 2878.4422 131.6742 -38.5042 -1092.2852 0.0000 9402.5296 0.0000 14226.3771 0.0000 14226.3771 14226.3771 0.0000 LINE MINIMIZER BRACKET: DX 0.00045049 8.48174e-05 DU -0.521204 0.0170794 DUDX -2295.63 -14.6138 417.727 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 1405.3915 1539.5969 2878.3512 131.6563 -38.5047 -1092.6669 0.0000 9402.5356 0.0000 14226.3601 0.0000 14226.3601 14226.3601 0.0000 LINE MINIMIZER BRACKET: DX 0.00045049 8.48174e-06 DU -0.521204 8.25598e-05 DUDX -2295.63 -14.6138 28.5714 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 1405.4195 1539.6056 2878.3450 131.6550 -38.5047 -1092.6965 0.0000 9402.5360 0.0000 14226.3599 0.0000 14226.3599 14226.3599 0.0000 LINE MINIMIZER BRACKET: DX 2.54544e-06 5.93631e-06 DU -3.32298e-05 0.00011579 DUDX -14.6138 -1.65472 28.5714 LINE MINIMIZER REDUCING GRADIENT FROM 2911.11 TO 2.91111 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 1408.4508 1539.4489 2878.5288 131.6073 -38.5006 -1095.2833 0.0000 9402.4613 0.0000 14226.7131 0.0000 14226.7131 14226.7131 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102066 DU 0 0.353199 DUDX -2911.11 -2911.11 3675.14 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 1406.5862 1539.4237 2877.9957 131.5928 -38.5031 -1093.9073 0.0000 9402.5012 0.0000 14225.6891 0.0000 14225.6891 14225.6891 0.0000 LINE MINIMIZER BRACKET: DX 0.000456112 0.00056455 DU -0.670818 1.02402 DUDX -2911.11 -20.2779 3675.14 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 1406.7513 1539.4135 2878.0008 131.5897 -38.5029 -1094.0512 0.0000 9402.4970 0.0000 14225.6982 0.0000 14225.6982 14225.6982 0.0000 LINE MINIMIZER BRACKET: DX 0.000456112 5.6455e-05 DU -0.670818 0.00908562 DUDX -2911.11 -20.2779 342.369 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 1406.6025 1539.4226 2877.9957 131.5924 -38.5031 -1093.9218 0.0000 9402.5007 0.0000 14225.6891 0.0000 14225.6891 14225.6891 0.0000 LINE MINIMIZER BRACKET: DX 5.6455e-06 5.08095e-05 DU -1.09001e-05 0.00909652 DUDX -20.2779 15.9293 342.369 LINE MINIMIZER REDUCING GRADIENT FROM 2701.85 TO 2.70185 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 1409.2742 1538.6189 2879.9908 132.0791 -38.4909 -1096.5830 0.0000 9402.4621 0.0000 14227.3511 0.0000 14227.3511 14227.3511 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109507 DU 0 1.66195 DUDX -2701.85 -2701.85 5790.07 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 1407.3032 1539.0698 2877.9902 131.6896 -38.4994 -1094.8282 0.0000 9402.4870 0.0000 14225.2123 0.0000 14225.2123 14225.2123 0.0000 LINE MINIMIZER BRACKET: DX 0.000350599 0.000744471 DU -0.476766 2.13871 DUDX -2701.85 -14.8728 5790.07 PRESSURE: 1980 0 0 0 0 0 0 0 0 0 GPRESSURE: 1980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1980 1407.4705 1539.0061 2878.0672 131.7173 -38.4986 -1095.0143 0.0000 9402.4843 0.0000 14225.2326 0.0000 14225.2326 14225.2326 0.0000 LINE MINIMIZER BRACKET: DX 0.000350599 7.44471e-05 DU -0.476766 0.0202256 DUDX -2701.85 -14.8728 558.372 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 1407.3197 1539.0632 2877.9967 131.6922 -38.4993 -1094.8469 0.0000 9402.4868 0.0000 14225.2125 0.0000 14225.2125 14225.2125 0.0000 LINE MINIMIZER BRACKET: DX 0.000350599 7.44471e-06 DU -0.476766 0.000119646 DUDX -2701.85 -14.8728 42.3996 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 1407.3072 1539.0682 2877.9918 131.6902 -38.4993 -1094.8327 0.0000 9402.4870 0.0000 14225.2123 0.0000 14225.2123 14225.2123 0.0000 LINE MINIMIZER BRACKET: DX 0.000350599 1.7891e-06 DU -0.476766 3.46174e-06 DUDX -2701.85 -14.8728 -1.11024 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 1407.3032 1539.0698 2877.9902 131.6896 -38.4994 -1094.8282 0.0000 9402.4870 0.0000 14225.2123 0.0000 14225.2123 14225.2123 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2147.68 TO 2.14768 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 1401.6625 1538.8744 2878.4189 131.9467 -38.4914 -1088.8239 0.0000 9402.5175 0.0000 14226.1046 0.0000 14226.1046 14226.1046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140137 DU 0 0.892295 DUDX -2147.68 -2147.68 3444.44 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 1404.9408 1538.8881 2877.6354 131.7389 -38.4965 -1092.5739 0.0000 9402.4974 0.0000 14224.6301 0.0000 14224.6301 14224.6301 0.0000 LINE MINIMIZER BRACKET: DX 0.000540454 0.000860915 DU -0.582249 1.47454 DUDX -2147.68 -6.10751 3444.44 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 1404.5861 1538.8714 2877.6391 131.7525 -38.4960 -1092.2080 0.0000 9402.4992 0.0000 14224.6443 0.0000 14224.6443 14224.6443 0.0000 LINE MINIMIZER BRACKET: DX 0.000540454 8.60915e-05 DU -0.582249 0.0142168 DUDX -2147.68 -6.10751 335.944 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 1404.9050 1538.8863 2877.6350 131.7402 -38.4964 -1092.5374 0.0000 9402.4975 0.0000 14224.6302 0.0000 14224.6302 14224.6302 0.0000 LINE MINIMIZER BRACKET: DX 0.000540454 8.60915e-06 DU -0.582249 8.64809e-05 DUDX -2147.68 -6.10751 28.0787 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 1404.9340 1538.8878 2877.6353 131.7391 -38.4965 -1092.5670 0.0000 9402.4974 0.0000 14224.6301 0.0000 14224.6301 14224.6301 0.0000 LINE MINIMIZER BRACKET: DX 0.000540454 1.6276e-06 DU -0.582249 1.39223e-05 DUDX -2147.68 -6.10751 0.355265 LINE MINIMIZER REDUCING GRADIENT FROM 2922.06 TO 2.92206 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 1409.4605 1538.3348 2878.7750 132.1853 -38.4776 -1097.3748 0.0000 9402.5783 0.0000 14225.4815 0.0000 14225.4815 14225.4815 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103199 DU 0 0.851351 DUDX -2922.06 -2922.06 4592.34 PRESSURE: 1990 0 0 0 0 0 0 0 0 0 GPRESSURE: 1990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1990 1406.5216 1538.5630 2877.5625 131.8601 -38.4893 -1094.5039 0.0000 9402.5274 0.0000 14224.0413 0.0000 14224.0413 14224.0413 0.0000 LINE MINIMIZER BRACKET: DX 0.00040239 0.000629597 DU -0.5888 1.44015 DUDX -2922.06 -4.65727 4592.34 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 1406.7904 1538.5247 2877.6110 131.8851 -38.4881 -1094.8000 0.0000 9402.5323 0.0000 14224.0554 0.0000 14224.0554 14224.0554 0.0000 LINE MINIMIZER BRACKET: DX 0.00040239 6.29597e-05 DU -0.5888 0.014078 DUDX -2922.06 -4.65727 452.139 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 1406.5482 1538.5590 2877.5666 131.8625 -38.4892 -1094.5336 0.0000 9402.5279 0.0000 14224.0414 0.0000 14224.0414 14224.0414 0.0000 LINE MINIMIZER BRACKET: DX 0.00040239 6.29597e-06 DU -0.5888 0.000138496 DUDX -2922.06 -4.65727 41.0087 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 1406.5242 1538.5626 2877.5629 131.8603 -38.4893 -1094.5069 0.0000 9402.5275 0.0000 14224.0413 0.0000 14224.0413 14224.0413 0.0000 LINE MINIMIZER BRACKET: DX 0.00040239 6.29597e-07 DU -0.5888 1.49825e-05 DUDX -2922.06 -4.65727 -0.0907994 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 1406.5216 1538.5630 2877.5625 131.8601 -38.4893 -1094.5039 0.0000 9402.5274 0.0000 14224.0413 0.0000 14224.0413 14224.0413 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2379.29 TO 2.37929 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 1407.7502 1539.4734 2879.7572 131.3778 -38.4722 -1096.3351 0.0000 9402.6830 0.0000 14226.2343 0.0000 14226.2343 14226.2343 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128723 DU 0 2.19296 DUDX -2379.29 -2379.29 5826.19 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 1406.7215 1538.7183 2877.4983 131.6579 -38.4845 -1095.0903 0.0000 9402.5715 0.0000 14223.5928 0.0000 14223.5928 14223.5928 0.0000 LINE MINIMIZER BRACKET: DX 0.000375062 0.000912169 DU -0.448512 2.64148 DUDX -2379.29 -10.7542 5826.19 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 1406.7896 1538.7698 2877.5699 131.6164 -38.4833 -1095.2266 0.0000 9402.5824 0.0000 14223.6182 0.0000 14223.6182 14223.6182 0.0000 LINE MINIMIZER BRACKET: DX 0.000375062 9.12169e-05 DU -0.448512 0.0253832 DUDX -2379.29 -10.7542 567.187 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 1406.7280 1538.7232 2877.5040 131.6536 -38.4844 -1095.1040 0.0000 9402.5726 0.0000 14223.5930 0.0000 14223.5930 14223.5930 0.0000 LINE MINIMIZER BRACKET: DX 0.000375062 9.12169e-06 DU -0.448512 0.000166911 DUDX -2379.29 -10.7542 46.9988 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 1406.7227 1538.7192 2877.4994 131.6571 -38.4845 -1095.0928 0.0000 9402.5717 0.0000 14223.5928 0.0000 14223.5928 14223.5928 0.0000 LINE MINIMIZER BRACKET: DX 1.68826e-06 7.43342e-06 DU -5.99748e-06 0.000172908 DUDX -10.7542 -0.0657967 46.9988 LINE MINIMIZER REDUCING GRADIENT FROM 2172.42 TO 2.17242 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 47.8023, 0.0232218/step Wall: 48.0981, 0.0233661/step, 0 hours remaining, 83.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1406.7227 1538.7192 2877.4994 131.6571 -38.4845 -1095.0928 0.0000 9402.5717 0.0000 14223.5928 0.0000 14223.5928 14223.5928 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.000 seconds, 83.367 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.000 seconds, 83.367 MB of memory in use REINITIALIZING VELOCITIES AT STEP 2000 TO 300 KELVIN. TCL: Running for 200000 steps PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1406.7227 1538.7192 2877.4994 131.6571 -38.4845 -1095.0928 0.0000 9402.5717 4386.2263 18609.8191 300.4287 14223.5928 18596.0119 300.4287 PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 2317.5535 2637.2692 3166.8895 253.4062 -40.0854 -805.7265 0.0000 9420.1723 2700.9660 19650.4450 184.9990 16949.4790 19673.4444 171.5802 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 ENERGY: 2200 2360.9329 2817.2551 3179.3183 259.4336 -38.7130 -769.3516 0.0000 9479.0920 3028.0686 20316.0359 207.4035 17287.9673 20337.4307 196.8607 PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 2323.7486 2911.4924 3216.7955 285.8381 -38.8940 -769.5264 0.0000 9544.3245 3287.2104 20760.9891 225.1531 17473.7787 20790.6538 216.9267 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 2545.3936 3009.6947 3224.8790 261.6136 -37.3150 -823.7904 0.0000 9584.6920 3375.3779 21140.5454 231.1920 17765.1675 21165.3761 230.4207 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 2566.3565 2945.6760 3266.4973 286.0182 -39.8139 -825.7724 0.0000 9626.9687 3550.5286 21376.4589 243.1887 17825.9303 21408.7708 241.4625 PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 ENERGY: 2600 2505.6034 3041.4377 3282.5235 274.7155 -39.1886 -784.9771 0.0000 9638.1480 3733.4268 21651.6892 255.7161 17918.2623 21685.4339 248.3961 PRESSURE: 2700 0 0 0 0 0 0 0 0 0 GPRESSURE: 2700 0 0 0 0 0 0 0 0 0 PRESSAVG: 2700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2700 0 0 0 0 0 0 0 0 0 ENERGY: 2700 2605.4044 3079.9798 3273.5870 274.9075 -38.1048 -815.8104 0.0000 9637.7660 3859.4735 21877.2030 264.3495 18017.7295 21906.3909 258.2957 PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 ENERGY: 2800 2573.4871 3227.1487 3288.5999 304.5643 -38.0151 -803.5808 0.0000 9626.2542 3836.2788 22014.7370 262.7608 18178.4583 22047.2598 264.5270 PRESSURE: 2900 0 0 0 0 0 0 0 0 0 GPRESSURE: 2900 0 0 0 0 0 0 0 0 0 PRESSAVG: 2900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2900 0 0 0 0 0 0 0 0 0 ENERGY: 2900 2636.7856 3156.1634 3302.7445 284.5839 -38.1516 -776.1185 0.0000 9630.9098 3887.9345 22084.8514 266.2988 18196.9170 22116.4776 268.6546 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 62.4787, 0.0146347/step Wall: 62.8662, 0.0147254/step, 0.81399 hours remaining, 83.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 2614.6431 3118.1063 3238.5771 277.9907 -37.0906 -756.9700 0.0000 9642.8363 4043.5525 22141.6453 276.9577 18098.0929 22179.9288 270.2332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.000 seconds, 83.637 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.000 seconds, 83.637 MB of memory in use PRESSURE: 3100 0 0 0 0 0 0 0 0 0 GPRESSURE: 3100 0 0 0 0 0 0 0 0 0 PRESSAVG: 3100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3100 0 0 0 0 0 0 0 0 0 ENERGY: 3100 2617.0545 3199.2035 3251.4607 300.5328 -39.0754 -773.8676 0.0000 9674.6841 4004.8970 22234.8897 274.3100 18229.9927 22264.7204 273.3775 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 2680.2532 3182.1735 3249.2904 292.6727 -37.6003 -782.0374 0.0000 9702.7383 4002.9761 22290.4667 274.1785 18287.4906 22321.7008 276.1355 PRESSURE: 3300 0 0 0 0 0 0 0 0 0 GPRESSURE: 3300 0 0 0 0 0 0 0 0 0 PRESSAVG: 3300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3300 0 0 0 0 0 0 0 0 0 ENERGY: 3300 2679.5359 3219.8319 3241.6093 312.1919 -37.9119 -764.6004 0.0000 9697.3016 4012.1935 22360.1517 274.8098 18347.9583 22391.5934 277.9818 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 ENERGY: 3400 2700.0005 3227.7842 3289.9866 284.9657 -38.5464 -807.9744 0.0000 9700.8891 4050.6161 22407.7214 277.4415 18357.1052 22440.6965 279.3629 PRESSURE: 3500 0 0 0 0 0 0 0 0 0 GPRESSURE: 3500 0 0 0 0 0 0 0 0 0 PRESSAVG: 3500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3500 0 0 0 0 0 0 0 0 0 ENERGY: 3500 2744.9237 3167.8619 3283.2637 300.0485 -37.9921 -841.8259 0.0000 9704.1662 4149.5965 22470.0425 284.2210 18320.4460 22510.1651 282.3615 PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 ENERGY: 3600 2706.2940 3203.2160 3280.8842 291.2813 -38.9673 -724.1808 0.0000 9670.4928 4109.3599 22498.3801 281.4651 18389.0202 22528.1098 283.8496 PRESSURE: 3700 0 0 0 0 0 0 0 0 0 GPRESSURE: 3700 0 0 0 0 0 0 0 0 0 PRESSAVG: 3700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3700 0 0 0 0 0 0 0 0 0 ENERGY: 3700 2741.8846 3228.3918 3280.5358 307.1236 -38.4040 -800.5158 0.0000 9673.9818 4196.4884 22589.4862 287.4328 18392.9978 22627.2422 285.3038 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 ENERGY: 3800 2729.7624 3255.2465 3258.2543 294.6630 -38.2185 -778.5270 0.0000 9681.3554 4202.5951 22605.1312 287.8511 18402.5361 22640.3762 287.1030 PRESSURE: 3900 0 0 0 0 0 0 0 0 0 GPRESSURE: 3900 0 0 0 0 0 0 0 0 0 PRESSAVG: 3900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3900 0 0 0 0 0 0 0 0 0 ENERGY: 3900 2782.4567 3249.4063 3280.0252 320.0466 -38.2881 -851.8217 0.0000 9682.2305 4203.4843 22627.5397 287.9120 18424.0554 22666.4064 288.3584 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 77.1989, 0.0147202/step Wall: 77.678, 0.0148118/step, 0.81465 hours remaining, 83.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 2703.1476 3231.5794 3298.0334 302.1205 -37.3104 -788.0971 0.0000 9695.2245 4226.8224 22631.5202 289.5105 18404.6979 22667.3072 288.0061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.000 seconds, 83.766 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.000 seconds, 83.766 MB of memory in use PRESSURE: 4100 0 0 0 0 0 0 0 0 0 GPRESSURE: 4100 0 0 0 0 0 0 0 0 0 PRESSAVG: 4100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4100 0 0 0 0 0 0 0 0 0 ENERGY: 4100 2754.7880 3189.8842 3310.7557 297.4719 -38.9449 -782.0739 0.0000 9684.7386 4248.9503 22665.5699 291.0261 18416.6197 22704.7798 289.3482 PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 PRESSAVG: 4200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4200 0 0 0 0 0 0 0 0 0 ENERGY: 4200 2747.7113 3202.8086 3290.7351 317.3956 -39.2257 -758.8971 0.0000 9666.4042 4230.1260 22657.0580 289.7368 18426.9320 22689.6327 290.0025 LDB: ============= START OF LOAD BALANCING ============== 82.0836 LDB: ============== END OF LOAD BALANCING =============== 82.0837 LDB: =============== DONE WITH MIGRATION ================ 82.0838 PRESSURE: 4300 0 0 0 0 0 0 0 0 0 GPRESSURE: 4300 0 0 0 0 0 0 0 0 0 PRESSAVG: 4300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4300 0 0 0 0 0 0 0 0 0 ENERGY: 4300 2787.4118 3211.9386 3301.0477 273.4398 -39.1580 -813.9606 0.0000 9680.7076 4160.3598 22561.7867 284.9583 18401.4268 22600.7680 286.9003 LDB: ============= START OF LOAD BALANCING ============== 83.523 LDB: ============== END OF LOAD BALANCING =============== 83.5231 LDB: =============== DONE WITH MIGRATION ================ 83.5232 PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 ENERGY: 4400 2748.1725 3268.1357 3280.3426 291.4709 -40.4916 -792.8575 0.0000 9695.7987 4186.5489 22637.1201 286.7520 18450.5712 22678.3909 288.4536 PRESSURE: 4500 0 0 0 0 0 0 0 0 0 GPRESSURE: 4500 0 0 0 0 0 0 0 0 0 PRESSAVG: 4500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4500 0 0 0 0 0 0 0 0 0 ENERGY: 4500 2755.4142 3235.9025 3286.3081 303.3652 -38.1651 -801.1965 0.0000 9701.8061 4224.2139 22667.6485 289.3319 18443.4346 22702.0567 287.9367 PRESSURE: 4600 0 0 0 0 0 0 0 0 0 GPRESSURE: 4600 0 0 0 0 0 0 0 0 0 PRESSAVG: 4600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4600 0 0 0 0 0 0 0 0 0 ENERGY: 4600 2712.3982 3257.1262 3286.5865 296.2882 -37.6879 -752.3555 0.0000 9665.0282 4214.4151 22641.7990 288.6607 18427.3839 22674.6849 289.4740 PRESSURE: 4700 0 0 0 0 0 0 0 0 0 GPRESSURE: 4700 0 0 0 0 0 0 0 0 0 PRESSAVG: 4700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4700 0 0 0 0 0 0 0 0 0 ENERGY: 4700 2783.3011 3210.2728 3286.2085 304.8649 -39.6199 -783.8826 0.0000 9652.3878 4252.9720 22666.5046 291.3016 18413.5327 22705.1222 288.7573 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 2724.9496 3287.1066 3261.1467 303.9678 -40.4886 -789.9345 0.0000 9647.0375 4253.3968 22647.1819 291.3307 18393.7851 22686.9226 290.3200 PRESSURE: 4900 0 0 0 0 0 0 0 0 0 GPRESSURE: 4900 0 0 0 0 0 0 0 0 0 PRESSAVG: 4900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4900 0 0 0 0 0 0 0 0 0 ENERGY: 4900 2779.2000 3204.8064 3258.6519 319.8988 -38.4116 -751.2404 0.0000 9652.9621 4296.7987 22722.6660 294.3035 18425.8673 22763.8195 290.5991 PRESSURE: 5000 0 0 0 0 0 0 0 0 0 GPRESSURE: 5000 0 0 0 0 0 0 0 0 0 PRESSAVG: 5000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5000 0 0 0 0 0 0 0 0 0 TIMING: 5000 CPU: 91.7714, 0.0145726/step Wall: 92.3396, 0.0146616/step, 0.802315 hours remaining, 83.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 2738.4600 3273.7823 3291.7224 338.4503 -37.2014 -773.3107 0.0000 9677.7900 4236.7656 22746.4587 290.1916 18509.6930 22782.5313 291.3064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.000 seconds, 83.766 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.000 seconds, 83.766 MB of memory in use PRESSURE: 5100 0 0 0 0 0 0 0 0 0 GPRESSURE: 5100 0 0 0 0 0 0 0 0 0 PRESSAVG: 5100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5100 0 0 0 0 0 0 0 0 0 ENERGY: 5100 2826.0708 3257.3251 3296.5064 300.1723 -39.2160 -746.6498 0.0000 9668.4544 4256.4960 22819.1592 291.5430 18562.6632 22855.5227 293.5097 PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 ENERGY: 5200 2811.4231 3277.8343 3291.0139 298.2220 -39.4035 -782.8012 0.0000 9664.1884 4368.0163 22888.4934 299.1814 18520.4770 22925.5720 295.8870 PRESSURE: 5300 0 0 0 0 0 0 0 0 0 GPRESSURE: 5300 0 0 0 0 0 0 0 0 0 PRESSAVG: 5300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5300 0 0 0 0 0 0 0 0 0 ENERGY: 5300 2823.8414 3324.0424 3299.4284 291.0363 -39.4540 -807.3607 0.0000 9649.2685 4339.6676 22880.4701 297.2397 18540.8025 22921.4943 297.6449 PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 PRESSAVG: 5400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5400 0 0 0 0 0 0 0 0 0 ENERGY: 5400 2803.1694 3277.6028 3299.8904 310.0258 -40.2585 -731.0259 0.0000 9665.4860 4284.2661 22869.1562 293.4450 18584.8901 22907.1325 297.0968 PRESSURE: 5500 0 0 0 0 0 0 0 0 0 GPRESSURE: 5500 0 0 0 0 0 0 0 0 0 PRESSAVG: 5500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5500 0 0 0 0 0 0 0 0 0 ENERGY: 5500 2836.2656 3279.3949 3273.3699 322.9723 -39.0205 -786.8727 0.0000 9647.6293 4390.3424 22924.0812 300.7106 18533.7388 22962.9661 296.4609 PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 ENERGY: 5600 2892.2345 3275.6086 3315.3576 314.3584 -39.5853 -810.8287 0.0000 9660.6989 4359.9861 22967.8301 298.6314 18607.8440 23009.8915 298.3808 PRESSURE: 5700 0 0 0 0 0 0 0 0 0 GPRESSURE: 5700 0 0 0 0 0 0 0 0 0 PRESSAVG: 5700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5700 0 0 0 0 0 0 0 0 0 ENERGY: 5700 2815.6778 3375.2779 3296.9883 318.1856 -40.0708 -859.0657 0.0000 9672.8985 4415.4483 22995.3396 302.4302 18579.8914 23036.9445 299.3970 PRESSURE: 5800 0 0 0 0 0 0 0 0 0 GPRESSURE: 5800 0 0 0 0 0 0 0 0 0 PRESSAVG: 5800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5800 0 0 0 0 0 0 0 0 0 ENERGY: 5800 2809.1918 3340.8752 3271.2327 304.7791 -40.9542 -738.1377 0.0000 9685.8034 4375.8651 23008.6554 299.7190 18632.7903 23045.4285 301.5152 PRESSURE: 5900 0 0 0 0 0 0 0 0 0 GPRESSURE: 5900 0 0 0 0 0 0 0 0 0 PRESSAVG: 5900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5900 0 0 0 0 0 0 0 0 0 ENERGY: 5900 2841.0757 3349.2456 3322.8241 312.7901 -39.6477 -817.0699 0.0000 9672.0673 4322.3972 22963.6823 296.0568 18641.2851 23002.9985 300.6097 PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 TIMING: 6000 CPU: 106.09, 0.0143188/step Wall: 106.744, 0.0144045/step, 0.784247 hours remaining, 83.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 2897.4615 3282.8378 3316.8961 303.3227 -39.1392 -766.1766 0.0000 9652.2964 4366.4709 23013.9697 299.0756 18647.4988 23055.5967 300.9046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.000 seconds, 83.766 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6100 0 0 0 0 0 0 0 0 0 GPRESSURE: 6100 0 0 0 0 0 0 0 0 0 PRESSAVG: 6100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6100 0 0 0 0 0 0 0 0 0 ENERGY: 6100 2842.1714 3328.8027 3283.3687 310.7245 -37.9449 -785.3452 0.0000 9656.6753 4356.1189 22954.5714 298.3665 18598.4525 22995.8135 299.5802 PRESSURE: 6200 0 0 0 0 0 0 0 0 0 GPRESSURE: 6200 0 0 0 0 0 0 0 0 0 PRESSAVG: 6200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6200 0 0 0 0 0 0 0 0 0 ENERGY: 6200 2791.1057 3311.3903 3305.2435 315.2559 -38.6233 -746.2034 0.0000 9653.2541 4356.0668 22947.4897 298.3629 18591.4229 22982.9156 299.7310 PRESSURE: 6300 0 0 0 0 0 0 0 0 0 GPRESSURE: 6300 0 0 0 0 0 0 0 0 0 PRESSAVG: 6300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6300 0 0 0 0 0 0 0 0 0 ENERGY: 6300 2849.7880 3322.0941 3269.7059 307.9185 -38.2964 -786.8060 0.0000 9649.0573 4347.9717 22921.4331 297.8085 18573.4614 22963.8610 299.1650 PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 ENERGY: 6400 2934.4536 3309.2867 3291.5215 294.6408 -38.7593 -806.6484 0.0000 9640.3872 4340.3323 22965.2144 297.2852 18624.8821 23008.4655 298.4073 PRESSURE: 6500 0 0 0 0 0 0 0 0 0 GPRESSURE: 6500 0 0 0 0 0 0 0 0 0 PRESSAVG: 6500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6500 0 0 0 0 0 0 0 0 0 ENERGY: 6500 2817.5898 3376.3981 3233.1482 300.7848 -37.4774 -795.5920 0.0000 9661.6719 4298.1203 22854.6438 294.3940 18556.5234 22898.1736 297.6688 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 ENERGY: 6600 2824.1578 3267.4982 3297.2383 297.8407 -37.7634 -787.4846 0.0000 9658.1053 4357.3914 22876.9835 298.4537 18519.5921 22910.6901 297.2215 PRESSURE: 6700 0 0 0 0 0 0 0 0 0 GPRESSURE: 6700 0 0 0 0 0 0 0 0 0 PRESSAVG: 6700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6700 0 0 0 0 0 0 0 0 0 ENERGY: 6700 2872.9445 3362.4694 3280.9284 310.8995 -38.8414 -795.1718 0.0000 9674.3668 4319.7218 22987.3173 295.8735 18667.5955 23026.6016 299.1160 PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 ENERGY: 6800 2879.6765 3220.1292 3282.2668 313.7131 -38.1854 -764.8979 0.0000 9677.4942 4358.3315 22928.5281 298.5181 18570.1966 22966.5910 298.7971 PRESSURE: 6900 0 0 0 0 0 0 0 0 0 GPRESSURE: 6900 0 0 0 0 0 0 0 0 0 PRESSAVG: 6900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6900 0 0 0 0 0 0 0 0 0 ENERGY: 6900 2880.1699 3295.6220 3287.9656 305.2344 -37.8435 -787.6590 0.0000 9685.6565 4375.8951 23005.0410 299.7211 18629.1459 23043.9566 301.0421 PRESSURE: 7000 0 0 0 0 0 0 0 0 0 GPRESSURE: 7000 0 0 0 0 0 0 0 0 0 PRESSAVG: 7000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7000 0 0 0 0 0 0 0 0 0 TIMING: 7000 CPU: 120.623, 0.0145327/step Wall: 121.367, 0.0146227/step, 0.792062 hours remaining, 83.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 2845.3372 3274.5683 3313.8568 293.8015 -37.7859 -754.6537 0.0000 9681.4376 4432.6133 23049.1751 303.6059 18616.5618 23093.6270 300.9693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.000 seconds, 83.945 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7100 0 0 0 0 0 0 0 0 0 GPRESSURE: 7100 0 0 0 0 0 0 0 0 0 PRESSAVG: 7100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7100 0 0 0 0 0 0 0 0 0 ENERGY: 7100 2879.8896 3299.6264 3300.1140 282.1186 -37.8507 -753.3688 0.0000 9675.1993 4331.0407 22976.7691 296.6488 18645.7284 23015.6691 300.2135 PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 ENERGY: 7200 2819.6039 3280.3358 3273.4595 302.1858 -38.9680 -752.4886 0.0000 9651.0310 4437.8622 22973.0217 303.9654 18535.1595 23020.6516 298.6217 PRESSURE: 7300 0 0 0 0 0 0 0 0 0 GPRESSURE: 7300 0 0 0 0 0 0 0 0 0 PRESSAVG: 7300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7300 0 0 0 0 0 0 0 0 0 ENERGY: 7300 2860.7111 3299.0173 3289.6951 322.9139 -39.2335 -779.6565 0.0000 9653.2924 4327.1280 22933.8677 296.3808 18606.7397 22978.2263 298.8972 PRESSURE: 7400 0 0 0 0 0 0 0 0 0 GPRESSURE: 7400 0 0 0 0 0 0 0 0 0 PRESSAVG: 7400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7400 0 0 0 0 0 0 0 0 0 ENERGY: 7400 2876.1806 3316.3692 3306.1423 290.1722 -39.2317 -805.1241 0.0000 9645.6375 4416.7294 23006.8753 302.5179 18590.1459 23043.3259 300.3634 PRESSURE: 7500 0 0 0 0 0 0 0 0 0 GPRESSURE: 7500 0 0 0 0 0 0 0 0 0 PRESSAVG: 7500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7500 0 0 0 0 0 0 0 0 0 ENERGY: 7500 2848.9478 3312.0244 3295.4540 310.3565 -40.0194 -767.1957 0.0000 9632.8054 4346.6778 22939.0508 297.7199 18592.3730 22979.9888 300.8548 PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 ENERGY: 7600 2836.7647 3302.8635 3276.4103 300.6239 -40.1312 -776.4616 0.0000 9652.1756 4393.3230 22945.5683 300.9148 18552.2453 22983.7173 300.7998 PRESSURE: 7700 0 0 0 0 0 0 0 0 0 GPRESSURE: 7700 0 0 0 0 0 0 0 0 0 PRESSAVG: 7700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7700 0 0 0 0 0 0 0 0 0 ENERGY: 7700 2848.0945 3279.1749 3260.0813 289.9251 -40.6188 -795.8863 0.0000 9633.0789 4369.8096 22843.6591 299.3042 18473.8496 22887.5645 297.4032 PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 PRESSAVG: 7800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7800 0 0 0 0 0 0 0 0 0 ENERGY: 7800 2835.9522 3251.6676 3262.8114 307.9814 -40.0729 -756.0387 0.0000 9646.9832 4385.0483 22894.3326 300.3480 18509.2842 22936.8462 296.7873 PRESSURE: 7900 0 0 0 0 0 0 0 0 0 GPRESSURE: 7900 0 0 0 0 0 0 0 0 0 PRESSAVG: 7900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7900 0 0 0 0 0 0 0 0 0 ENERGY: 7900 2845.5099 3269.2921 3295.2855 318.0654 -40.6943 -769.9334 0.0000 9665.3483 4379.4898 22962.3633 299.9673 18582.8735 23000.2141 298.4865 PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 TIMING: 8000 CPU: 135.333, 0.0147101/step Wall: 136.17, 0.0148027/step, 0.797703 hours remaining, 83.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 2850.7704 3265.5596 3296.1863 329.8142 -40.3328 -810.1911 0.0000 9653.5604 4413.4029 22958.7700 302.2901 18545.3671 23003.3461 300.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.000 seconds, 83.945 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8100 0 0 0 0 0 0 0 0 0 GPRESSURE: 8100 0 0 0 0 0 0 0 0 0 PRESSAVG: 8100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8100 0 0 0 0 0 0 0 0 0 ENERGY: 8100 2843.4032 3314.6390 3254.4217 284.3648 -38.7644 -759.7978 0.0000 9654.2908 4382.0772 22934.6344 300.1445 18552.5573 22976.2394 299.6074 PRESSURE: 8200 0 0 0 0 0 0 0 0 0 GPRESSURE: 8200 0 0 0 0 0 0 0 0 0 PRESSAVG: 8200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8200 0 0 0 0 0 0 0 0 0 ENERGY: 8200 2785.0608 3377.0896 3288.0983 301.7037 -39.5070 -728.7960 0.0000 9658.2232 4332.9429 22974.8154 296.7791 18641.8725 23013.2406 299.9914 LDB: ============= START OF LOAD BALANCING ============== 140.861 LDB: ============== END OF LOAD BALANCING =============== 140.861 LDB: =============== DONE WITH MIGRATION ================ 140.861 PRESSURE: 8300 0 0 0 0 0 0 0 0 0 GPRESSURE: 8300 0 0 0 0 0 0 0 0 0 PRESSAVG: 8300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8300 0 0 0 0 0 0 0 0 0 ENERGY: 8300 2814.9880 3331.9053 3275.6591 272.7649 -38.4429 -796.0380 0.0000 9667.4695 4442.0862 22970.3921 304.2547 18528.3059 23008.7331 301.1355 LDB: ============= START OF LOAD BALANCING ============== 142.37 LDB: ============== END OF LOAD BALANCING =============== 142.37 LDB: =============== DONE WITH MIGRATION ================ 142.37 PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 ENERGY: 8400 2859.3993 3277.0203 3275.4655 293.7765 -39.0468 -779.8359 0.0000 9666.0783 4426.1745 22979.0317 303.1649 18552.8572 23018.2557 300.3973 PRESSURE: 8500 0 0 0 0 0 0 0 0 0 GPRESSURE: 8500 0 0 0 0 0 0 0 0 0 PRESSAVG: 8500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8500 0 0 0 0 0 0 0 0 0 ENERGY: 8500 2852.6364 3292.9250 3261.0343 321.9368 -40.7849 -737.1473 0.0000 9649.6630 4396.9422 22997.2055 301.1626 18600.2633 23037.7525 300.4247 PRESSURE: 8600 0 0 0 0 0 0 0 0 0 GPRESSURE: 8600 0 0 0 0 0 0 0 0 0 PRESSAVG: 8600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8600 0 0 0 0 0 0 0 0 0 ENERGY: 8600 2791.9197 3298.3322 3306.1323 327.0305 -41.8476 -796.8255 0.0000 9664.1200 4423.0464 22971.9080 302.9506 18548.8616 23018.6718 300.5510 PRESSURE: 8700 0 0 0 0 0 0 0 0 0 GPRESSURE: 8700 0 0 0 0 0 0 0 0 0 PRESSAVG: 8700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8700 0 0 0 0 0 0 0 0 0 ENERGY: 8700 2861.3648 3307.8961 3345.0124 311.0480 -40.7973 -805.6556 0.0000 9678.5705 4320.2012 22977.6401 295.9064 18657.4389 23018.4331 298.9442 PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 ENERGY: 8800 2863.2011 3333.2388 3328.1914 300.0270 -40.1640 -812.9492 0.0000 9684.4660 4350.5581 23006.5691 297.9856 18656.0110 23045.9019 302.2088 PRESSURE: 8900 0 0 0 0 0 0 0 0 0 GPRESSURE: 8900 0 0 0 0 0 0 0 0 0 PRESSAVG: 8900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8900 0 0 0 0 0 0 0 0 0 ENERGY: 8900 2864.6242 3284.1583 3300.5985 306.3472 -39.3404 -758.6347 0.0000 9664.2388 4340.7927 22962.7846 297.3168 18621.9919 22998.9285 299.3852 PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 PRESSAVG: 9000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9000 0 0 0 0 0 0 0 0 0 TIMING: 9000 CPU: 150.233, 0.0149002/step Wall: 151.163, 0.0149932/step, 0.8038 hours remaining, 83.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 2798.5936 3321.0184 3328.2079 308.8785 -39.0115 -779.0990 0.0000 9646.3147 4398.3617 22983.2643 301.2599 18584.9026 23025.7957 299.4113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.000 seconds, 83.945 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9100 0 0 0 0 0 0 0 0 0 GPRESSURE: 9100 0 0 0 0 0 0 0 0 0 PRESSAVG: 9100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9100 0 0 0 0 0 0 0 0 0 ENERGY: 9100 2836.8601 3261.8522 3336.7716 304.9741 -39.2116 -795.7251 0.0000 9654.2646 4477.5994 23037.3852 306.6872 18559.7858 23080.4062 301.9227 PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 ENERGY: 9200 2807.4250 3314.4137 3298.4671 310.6512 -38.9834 -754.8944 0.0000 9625.7481 4422.1229 22984.9502 302.8874 18562.8273 23029.0253 301.4944 PRESSURE: 9300 0 0 0 0 0 0 0 0 0 GPRESSURE: 9300 0 0 0 0 0 0 0 0 0 PRESSAVG: 9300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9300 0 0 0 0 0 0 0 0 0 ENERGY: 9300 2910.9961 3288.6854 3292.6191 307.3236 -39.6391 -750.7208 0.0000 9601.1705 4460.1280 23070.5628 305.4905 18610.4348 23106.6447 301.5498 PRESSURE: 9400 0 0 0 0 0 0 0 0 0 GPRESSURE: 9400 0 0 0 0 0 0 0 0 0 PRESSAVG: 9400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9400 0 0 0 0 0 0 0 0 0 ENERGY: 9400 2861.0729 3377.2494 3277.5935 321.6745 -40.2611 -791.5905 0.0000 9618.5300 4399.6569 23023.9255 301.3486 18624.2686 23062.8202 303.9865 PRESSURE: 9500 0 0 0 0 0 0 0 0 0 GPRESSURE: 9500 0 0 0 0 0 0 0 0 0 PRESSAVG: 9500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9500 0 0 0 0 0 0 0 0 0 ENERGY: 9500 2824.0194 3327.8308 3282.1652 316.2792 -40.2020 -731.6279 0.0000 9646.0043 4393.3037 23017.7727 300.9134 18624.4690 23054.4339 302.8875 PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 ENERGY: 9600 2855.5983 3306.3786 3302.3484 318.0995 -40.1840 -769.8843 0.0000 9654.5892 4377.1517 23004.0975 299.8071 18626.9458 23039.9194 302.8573 PRESSURE: 9700 0 0 0 0 0 0 0 0 0 GPRESSURE: 9700 0 0 0 0 0 0 0 0 0 PRESSAVG: 9700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9700 0 0 0 0 0 0 0 0 0 ENERGY: 9700 2895.3911 3343.3272 3289.6873 294.7252 -39.1337 -840.7544 0.0000 9665.0452 4414.9211 23023.2090 302.3941 18608.2878 23061.7262 301.7103 PRESSURE: 9800 0 0 0 0 0 0 0 0 0 GPRESSURE: 9800 0 0 0 0 0 0 0 0 0 PRESSAVG: 9800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9800 0 0 0 0 0 0 0 0 0 ENERGY: 9800 2863.7686 3324.0973 3278.8452 297.2209 -38.9009 -778.4158 0.0000 9666.0670 4371.2941 22983.9764 299.4059 18612.6823 23027.0697 301.4720 PRESSURE: 9900 0 0 0 0 0 0 0 0 0 GPRESSURE: 9900 0 0 0 0 0 0 0 0 0 PRESSAVG: 9900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9900 0 0 0 0 0 0 0 0 0 ENERGY: 9900 2824.4661 3240.6446 3281.9479 296.3549 -39.0738 -737.6743 0.0000 9634.5160 4440.9563 22942.1377 304.1773 18501.1813 22986.3290 299.1615 PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 TIMING: 10000 CPU: 166.347, 0.0161133/step Wall: 167.377, 0.0162146/step, 0.864777 hours remaining, 83.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 2817.2937 3329.7681 3298.4681 305.9127 -40.8230 -794.0991 0.0000 9644.6021 4349.6709 22910.7935 297.9249 18561.1226 22953.1553 298.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.000 seconds, 83.945 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10100 0 0 0 0 0 0 0 0 0 GPRESSURE: 10100 0 0 0 0 0 0 0 0 0 PRESSAVG: 10100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10100 0 0 0 0 0 0 0 0 0 ENERGY: 10100 2860.0546 3335.4059 3293.2434 293.3536 -40.3176 -774.7445 0.0000 9651.2980 4340.1151 22958.4084 297.2703 18618.2933 23002.5679 298.2948 PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 PRESSAVG: 10200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10200 0 0 0 0 0 0 0 0 0 ENERGY: 10200 2800.8762 3319.7357 3290.1370 302.8282 -40.4295 -787.8605 0.0000 9644.6131 4340.0759 22869.9761 297.2677 18529.9002 22910.1352 297.8332 PRESSURE: 10300 0 0 0 0 0 0 0 0 0 GPRESSURE: 10300 0 0 0 0 0 0 0 0 0 PRESSAVG: 10300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10300 0 0 0 0 0 0 0 0 0 ENERGY: 10300 2829.1487 3259.3357 3299.0469 297.1066 -40.6537 -759.9934 0.0000 9638.9716 4402.9649 22925.9274 301.5752 18522.9625 22964.5334 296.9989 PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 ENERGY: 10400 2912.5823 3363.6471 3267.2115 292.0385 -39.8618 -818.5402 0.0000 9637.2652 4393.5582 23007.9007 300.9309 18614.3425 23045.4237 299.9569 PRESSURE: 10500 0 0 0 0 0 0 0 0 0 GPRESSURE: 10500 0 0 0 0 0 0 0 0 0 PRESSAVG: 10500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10500 0 0 0 0 0 0 0 0 0 ENERGY: 10500 2917.6601 3292.9135 3242.8705 299.5825 -39.7221 -714.3701 0.0000 9640.1952 4337.1546 22976.2841 297.0676 18639.1295 23017.3281 302.8317 PRESSURE: 10600 0 0 0 0 0 0 0 0 0 GPRESSURE: 10600 0 0 0 0 0 0 0 0 0 PRESSAVG: 10600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10600 0 0 0 0 0 0 0 0 0 ENERGY: 10600 2807.6149 3369.8841 3261.1681 312.2798 -39.1868 -712.6760 0.0000 9623.9007 4400.6906 23023.6755 301.4194 18622.9849 23064.8970 303.0936 PRESSURE: 10700 0 0 0 0 0 0 0 0 0 GPRESSURE: 10700 0 0 0 0 0 0 0 0 0 PRESSAVG: 10700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10700 0 0 0 0 0 0 0 0 0 ENERGY: 10700 2828.3136 3362.8413 3300.4713 314.5361 -41.3354 -768.1266 0.0000 9610.6292 4400.5062 23007.8356 301.4068 18607.3294 23050.5021 304.0960 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 2833.1855 3331.1473 3295.9087 319.4749 -39.7469 -805.5008 0.0000 9597.1867 4416.8016 22948.4569 302.5229 18531.6553 22989.7493 303.1373 PRESSURE: 10900 0 0 0 0 0 0 0 0 0 GPRESSURE: 10900 0 0 0 0 0 0 0 0 0 PRESSAVG: 10900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10900 0 0 0 0 0 0 0 0 0 ENERGY: 10900 2934.8239 3327.7521 3324.0325 315.3299 -40.0853 -859.3612 0.0000 9616.0712 4402.6133 23021.1763 301.5511 18618.5630 23065.0260 302.8612 PRESSURE: 11000 0 0 0 0 0 0 0 0 0 GPRESSURE: 11000 0 0 0 0 0 0 0 0 0 PRESSAVG: 11000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11000 0 0 0 0 0 0 0 0 0 TIMING: 11000 CPU: 180.926, 0.0145792/step Wall: 182.047, 0.0146697/step, 0.778309 hours remaining, 83.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 2889.3265 3296.8755 3301.2325 283.6468 -40.9958 -763.6190 0.0000 9620.3275 4406.2336 22993.0276 301.7990 18586.7940 23035.2285 303.3972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 0 0 0 0 0 0 0 0 0 GPRESSURE: 11100 0 0 0 0 0 0 0 0 0 PRESSAVG: 11100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11100 0 0 0 0 0 0 0 0 0 ENERGY: 11100 2792.5555 3254.8086 3244.8289 291.7770 -39.9677 -697.3841 0.0000 9634.0337 4475.0887 22955.7406 306.5152 18480.6519 22997.4177 300.7687 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 2842.7327 3359.6122 3244.9082 302.5075 -39.6045 -746.9065 0.0000 9652.6528 4339.0007 22954.9032 297.1940 18615.9025 22995.9522 300.8758 PRESSURE: 11300 0 0 0 0 0 0 0 0 0 GPRESSURE: 11300 0 0 0 0 0 0 0 0 0 PRESSAVG: 11300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11300 0 0 0 0 0 0 0 0 0 ENERGY: 11300 2866.5251 3257.4563 3285.4710 311.2731 -39.5106 -779.7843 0.0000 9655.5354 4387.1161 22944.0822 300.4896 18556.9661 22984.9377 301.3041 PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 PRESSAVG: 11400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11400 0 0 0 0 0 0 0 0 0 ENERGY: 11400 2842.8069 3320.7593 3248.3573 310.6251 -40.1729 -823.1314 0.0000 9669.7123 4389.3782 22918.3349 300.6446 18528.9567 22963.3379 299.7950 PRESSURE: 11500 0 0 0 0 0 0 0 0 0 GPRESSURE: 11500 0 0 0 0 0 0 0 0 0 PRESSAVG: 11500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11500 0 0 0 0 0 0 0 0 0 ENERGY: 11500 2827.3252 3379.7675 3239.3591 331.1010 -40.0401 -790.0938 0.0000 9665.0289 4341.1987 22953.6464 297.3446 18612.4477 22993.6703 300.7449 PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 ENERGY: 11600 2855.3728 3379.5444 3243.2816 304.4521 -40.8897 -811.7918 0.0000 9643.7216 4435.1935 23008.8846 303.7826 18573.6910 23056.7884 301.4499 PRESSURE: 11700 0 0 0 0 0 0 0 0 0 GPRESSURE: 11700 0 0 0 0 0 0 0 0 0 PRESSAVG: 11700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11700 0 0 0 0 0 0 0 0 0 ENERGY: 11700 2831.6005 3357.6830 3265.4005 315.4854 -41.5521 -796.9828 0.0000 9642.0965 4374.6763 22948.4073 299.6376 18573.7310 22993.8528 301.2240 PRESSURE: 11800 0 0 0 0 0 0 0 0 0 GPRESSURE: 11800 0 0 0 0 0 0 0 0 0 PRESSAVG: 11800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11800 0 0 0 0 0 0 0 0 0 ENERGY: 11800 2759.1869 3337.6508 3255.2290 293.9483 -40.7114 -750.4216 0.0000 9634.4502 4514.0617 23003.3940 309.1846 18489.3322 23042.6350 301.2012 PRESSURE: 11900 0 0 0 0 0 0 0 0 0 GPRESSURE: 11900 0 0 0 0 0 0 0 0 0 PRESSAVG: 11900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11900 0 0 0 0 0 0 0 0 0 ENERGY: 11900 2770.7620 3312.8881 3285.7816 297.5029 -40.7799 -740.6695 0.0000 9631.1629 4440.0241 22956.6722 304.1135 18516.6481 22990.5298 301.3510 PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 196.029, 0.0151027/step Wall: 197.244, 0.0151965/step, 0.80204 hours remaining, 83.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 2829.8208 3324.2086 3297.3712 317.6474 -41.2066 -786.7311 0.0000 9622.4234 4396.1706 22959.7042 301.1098 18563.5336 23000.7326 300.2303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12100 0 0 0 0 0 0 0 0 0 GPRESSURE: 12100 0 0 0 0 0 0 0 0 0 PRESSAVG: 12100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12100 0 0 0 0 0 0 0 0 0 ENERGY: 12100 2913.1361 3376.8192 3274.2518 300.1658 -39.0251 -839.1192 0.0000 9621.5911 4448.6735 23056.4934 304.7059 18607.8199 23102.4885 302.7476 PRESSURE: 12200 0 0 0 0 0 0 0 0 0 GPRESSURE: 12200 0 0 0 0 0 0 0 0 0 PRESSAVG: 12200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12200 0 0 0 0 0 0 0 0 0 ENERGY: 12200 2834.0823 3304.3568 3297.8428 315.7859 -40.9143 -708.9353 0.0000 9611.7741 4384.9903 22998.9824 300.3440 18613.9922 23033.7660 303.6170 LDB: ============= START OF LOAD BALANCING ============== 202.463 LDB: ============== END OF LOAD BALANCING =============== 202.464 LDB: =============== DONE WITH MIGRATION ================ 202.464 PRESSURE: 12300 0 0 0 0 0 0 0 0 0 GPRESSURE: 12300 0 0 0 0 0 0 0 0 0 PRESSAVG: 12300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12300 0 0 0 0 0 0 0 0 0 ENERGY: 12300 2847.0659 3290.2422 3269.5235 298.8640 -41.4626 -779.7252 0.0000 9593.4165 4439.0683 22916.9927 304.0480 18477.9243 22961.7941 300.5413 LDB: ============= START OF LOAD BALANCING ============== 204.174 LDB: ============== END OF LOAD BALANCING =============== 204.174 LDB: =============== DONE WITH MIGRATION ================ 204.174 PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 ENERGY: 12400 2848.8654 3348.1374 3311.9584 299.3609 -39.9676 -792.0186 0.0000 9595.0561 4301.8446 22873.2367 294.6491 18571.3921 22911.9463 297.1717 PRESSURE: 12500 0 0 0 0 0 0 0 0 0 GPRESSURE: 12500 0 0 0 0 0 0 0 0 0 PRESSAVG: 12500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12500 0 0 0 0 0 0 0 0 0 ENERGY: 12500 2894.5117 3311.3076 3297.3307 295.8450 -41.6378 -775.4220 0.0000 9635.0196 4276.3226 22893.2774 292.9010 18616.9548 22928.5121 298.4254 PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 PRESSAVG: 12600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12600 0 0 0 0 0 0 0 0 0 ENERGY: 12600 2806.2127 3333.9696 3279.2253 272.8895 -40.8158 -768.5207 0.0000 9639.7925 4337.8347 22860.5877 297.1142 18522.7530 22900.8971 298.8592 PRESSURE: 12700 0 0 0 0 0 0 0 0 0 GPRESSURE: 12700 0 0 0 0 0 0 0 0 0 PRESSAVG: 12700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12700 0 0 0 0 0 0 0 0 0 ENERGY: 12700 2909.4932 3281.5150 3288.7920 299.9960 -42.4165 -843.8087 0.0000 9623.1067 4325.0874 22841.7652 296.2410 18516.6778 22890.2258 297.7253 PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 ENERGY: 12800 2826.1185 3287.6034 3276.1409 303.6442 -41.7852 -746.1038 0.0000 9596.8977 4316.2888 22818.8045 295.6384 18502.5157 22862.9487 296.6092 PRESSURE: 12900 0 0 0 0 0 0 0 0 0 GPRESSURE: 12900 0 0 0 0 0 0 0 0 0 PRESSAVG: 12900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12900 0 0 0 0 0 0 0 0 0 ENERGY: 12900 2826.6772 3222.2144 3302.5630 293.7394 -39.5027 -724.7022 0.0000 9602.3242 4286.4638 22769.7772 293.5956 18483.3134 22816.7351 295.5702 PRESSURE: 13000 0 0 0 0 0 0 0 0 0 GPRESSURE: 13000 0 0 0 0 0 0 0 0 0 PRESSAVG: 13000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13000 0 0 0 0 0 0 0 0 0 TIMING: 13000 CPU: 212.224, 0.0161951/step Wall: 213.542, 0.0162986/step, 0.855677 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 2829.5676 3367.8160 3264.0514 312.1098 -38.6545 -883.6866 0.0000 9625.9664 4302.3280 22779.4983 294.6822 18477.1702 22816.3501 293.8931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13100 0 0 0 0 0 0 0 0 0 GPRESSURE: 13100 0 0 0 0 0 0 0 0 0 PRESSAVG: 13100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13100 0 0 0 0 0 0 0 0 0 ENERGY: 13100 2768.6239 3216.7518 3289.4104 307.0762 -40.5722 -775.1503 0.0000 9620.9844 4380.6005 22767.7245 300.0433 18387.1241 22809.8694 296.1672 PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 ENERGY: 13200 2848.1925 3241.5904 3281.0541 296.2470 -40.4115 -794.7418 0.0000 9620.9550 4340.3265 22793.2121 297.2848 18452.8856 22837.6416 295.1357 PRESSURE: 13300 0 0 0 0 0 0 0 0 0 GPRESSURE: 13300 0 0 0 0 0 0 0 0 0 PRESSAVG: 13300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13300 0 0 0 0 0 0 0 0 0 ENERGY: 13300 2817.0982 3261.2058 3283.6215 306.3999 -40.2117 -713.3520 0.0000 9604.1092 4315.3108 22834.1817 295.5714 18518.8709 22875.3920 296.1374 PRESSURE: 13400 0 0 0 0 0 0 0 0 0 GPRESSURE: 13400 0 0 0 0 0 0 0 0 0 PRESSAVG: 13400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13400 0 0 0 0 0 0 0 0 0 ENERGY: 13400 2843.4542 3272.7824 3271.2755 311.6936 -40.4608 -807.7664 0.0000 9616.6596 4324.9283 22792.5663 296.2302 18467.6380 22834.3900 297.7648 PRESSURE: 13500 0 0 0 0 0 0 0 0 0 GPRESSURE: 13500 0 0 0 0 0 0 0 0 0 PRESSAVG: 13500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13500 0 0 0 0 0 0 0 0 0 ENERGY: 13500 2796.8389 3228.8233 3287.8715 317.5515 -38.8531 -754.4471 0.0000 9628.7149 4336.4107 22802.9108 297.0166 18466.5000 22841.0511 296.0217 PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 ENERGY: 13600 2783.9445 3325.8974 3305.9716 304.6955 -38.4703 -835.5035 0.0000 9640.2880 4325.9852 22812.8083 296.3025 18486.8231 22849.6811 296.0030 PRESSURE: 13700 0 0 0 0 0 0 0 0 0 GPRESSURE: 13700 0 0 0 0 0 0 0 0 0 PRESSAVG: 13700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13700 0 0 0 0 0 0 0 0 0 ENERGY: 13700 2880.8681 3270.2576 3299.4525 301.6368 -39.5686 -811.0032 0.0000 9633.9627 4328.2940 22863.8997 296.4607 18535.6057 22904.5465 296.5462 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 ENERGY: 13800 2884.2073 3287.7454 3327.5786 316.0967 -42.1632 -808.3792 0.0000 9643.7410 4274.8824 22883.7090 292.8023 18608.8267 22924.5816 297.2183 PRESSURE: 13900 0 0 0 0 0 0 0 0 0 GPRESSURE: 13900 0 0 0 0 0 0 0 0 0 PRESSAVG: 13900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13900 0 0 0 0 0 0 0 0 0 ENERGY: 13900 2822.1331 3265.7662 3308.4406 295.6286 -40.1799 -789.1089 0.0000 9640.1049 4286.3327 22789.1172 293.5866 18502.7846 22822.9318 297.7893 PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 TIMING: 14000 CPU: 227.102, 0.0148782/step Wall: 228.512, 0.0149702/step, 0.781777 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 2853.4212 3177.4273 3308.4887 293.4773 -42.0722 -760.1093 0.0000 9677.0319 4333.5206 22841.1857 296.8187 18507.6651 22873.5792 297.3772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14100 0 0 0 0 0 0 0 0 0 GPRESSURE: 14100 0 0 0 0 0 0 0 0 0 PRESSAVG: 14100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14100 0 0 0 0 0 0 0 0 0 ENERGY: 14100 2904.1549 3293.5727 3287.9433 324.1901 -42.2384 -878.3708 0.0000 9668.8674 4340.2643 22898.3833 297.2806 18558.1190 22936.1828 297.3915 PRESSURE: 14200 0 0 0 0 0 0 0 0 0 GPRESSURE: 14200 0 0 0 0 0 0 0 0 0 PRESSAVG: 14200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14200 0 0 0 0 0 0 0 0 0 ENERGY: 14200 2874.6220 3284.2937 3291.1037 309.2226 -40.7821 -858.1547 0.0000 9654.7749 4326.2368 22841.3168 296.3198 18515.0800 22886.9775 297.7235 PRESSURE: 14300 0 0 0 0 0 0 0 0 0 GPRESSURE: 14300 0 0 0 0 0 0 0 0 0 PRESSAVG: 14300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14300 0 0 0 0 0 0 0 0 0 ENERGY: 14300 2889.9261 3297.2221 3312.7377 312.6245 -40.8630 -839.1636 0.0000 9637.5819 4355.1827 22925.2485 298.3024 18570.0658 22971.8393 298.5919 PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 ENERGY: 14400 2759.1443 3338.4479 3296.8665 313.1281 -40.4737 -764.9093 0.0000 9637.8965 4384.8474 22924.9477 300.3342 18540.1002 22959.9747 299.7976 PRESSURE: 14500 0 0 0 0 0 0 0 0 0 GPRESSURE: 14500 0 0 0 0 0 0 0 0 0 PRESSAVG: 14500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14500 0 0 0 0 0 0 0 0 0 ENERGY: 14500 2802.8457 3328.8887 3301.2879 316.7640 -39.9103 -816.1938 0.0000 9657.3470 4423.8105 22974.8396 303.0030 18551.0291 23009.2887 301.3708 PRESSURE: 14600 0 0 0 0 0 0 0 0 0 GPRESSURE: 14600 0 0 0 0 0 0 0 0 0 PRESSAVG: 14600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14600 0 0 0 0 0 0 0 0 0 ENERGY: 14600 2815.2712 3370.8697 3260.7619 291.0851 -39.6370 -754.9086 0.0000 9623.7253 4346.5967 22913.7644 297.7143 18567.1677 22952.9367 302.4936 PRESSURE: 14700 0 0 0 0 0 0 0 0 0 GPRESSURE: 14700 0 0 0 0 0 0 0 0 0 PRESSAVG: 14700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14700 0 0 0 0 0 0 0 0 0 ENERGY: 14700 2820.9160 3293.9218 3289.2627 293.9385 -40.2244 -733.4770 0.0000 9611.2309 4359.2342 22894.8028 298.5799 18535.5685 22930.2328 299.3353 PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 ENERGY: 14800 2777.1999 3251.4982 3316.1869 314.8706 -39.6458 -752.4167 0.0000 9629.7389 4335.7881 22833.2201 296.9740 18497.4320 22870.7978 297.6521 PRESSURE: 14900 0 0 0 0 0 0 0 0 0 GPRESSURE: 14900 0 0 0 0 0 0 0 0 0 PRESSAVG: 14900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14900 0 0 0 0 0 0 0 0 0 ENERGY: 14900 2782.0408 3279.8647 3326.9036 302.1856 -39.2881 -811.1225 0.0000 9649.7381 4417.4977 22907.8200 302.5706 18490.3222 22955.2157 298.2834 PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 PRESSAVG: 15000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15000 0 0 0 0 0 0 0 0 0 TIMING: 15000 CPU: 241.665, 0.0145627/step Wall: 243.165, 0.0146522/step, 0.761099 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 2803.6966 3273.7730 3315.5249 282.6647 -40.0564 -770.1959 0.0000 9655.6968 4368.3467 22889.4504 299.2040 18521.1038 22925.7915 299.3942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15100 0 0 0 0 0 0 0 0 0 GPRESSURE: 15100 0 0 0 0 0 0 0 0 0 PRESSAVG: 15100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15100 0 0 0 0 0 0 0 0 0 ENERGY: 15100 2830.3159 3287.9042 3295.4271 311.1472 -38.5000 -807.8388 0.0000 9642.5724 4346.5869 22867.6150 297.7136 18521.0281 22909.4127 299.3437 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 2843.7624 3268.9271 3293.6720 310.4853 -36.8755 -865.2811 0.0000 9625.1963 4329.5116 22769.3983 296.5441 18439.8866 22813.7162 296.3398 PRESSURE: 15300 0 0 0 0 0 0 0 0 0 GPRESSURE: 15300 0 0 0 0 0 0 0 0 0 PRESSAVG: 15300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15300 0 0 0 0 0 0 0 0 0 ENERGY: 15300 2861.6108 3234.0195 3310.1873 318.9395 -38.5124 -796.4314 0.0000 9613.8595 4363.2819 22866.9548 298.8571 18503.6729 22903.2339 297.4168 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 ENERGY: 15400 2827.4829 3225.3926 3280.2813 293.6635 -39.3025 -766.7287 0.0000 9620.7885 4346.4328 22788.0104 297.7031 18441.5775 22822.7087 298.8113 PRESSURE: 15500 0 0 0 0 0 0 0 0 0 GPRESSURE: 15500 0 0 0 0 0 0 0 0 0 PRESSAVG: 15500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15500 0 0 0 0 0 0 0 0 0 ENERGY: 15500 2842.1367 3291.8203 3295.1361 311.6714 -38.3419 -800.2850 0.0000 9638.4434 4360.6287 22901.2098 298.6754 18540.5810 22945.2298 298.8360 PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 ENERGY: 15600 2837.7847 3242.8659 3286.2050 301.1396 -38.3228 -824.8828 0.0000 9669.7262 4378.9978 22853.5136 299.9336 18474.5158 22898.6123 299.5330 PRESSURE: 15700 0 0 0 0 0 0 0 0 0 GPRESSURE: 15700 0 0 0 0 0 0 0 0 0 PRESSAVG: 15700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15700 0 0 0 0 0 0 0 0 0 ENERGY: 15700 2794.8213 3289.8974 3287.3753 300.7003 -39.0893 -873.7658 0.0000 9699.0310 4374.7570 22833.7272 299.6431 18458.9702 22874.1316 297.3161 PRESSURE: 15800 0 0 0 0 0 0 0 0 0 GPRESSURE: 15800 0 0 0 0 0 0 0 0 0 PRESSAVG: 15800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15800 0 0 0 0 0 0 0 0 0 ENERGY: 15800 2816.3390 3298.4550 3274.4781 308.4017 -37.1585 -841.2483 0.0000 9668.0439 4408.8941 22896.2051 301.9813 18487.3110 22927.2929 297.9773 PRESSURE: 15900 0 0 0 0 0 0 0 0 0 GPRESSURE: 15900 0 0 0 0 0 0 0 0 0 PRESSAVG: 15900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15900 0 0 0 0 0 0 0 0 0 ENERGY: 15900 2734.0100 3306.4391 3275.6684 301.9536 -37.1978 -779.9750 0.0000 9647.5598 4431.6273 22880.0856 303.5384 18448.4582 22923.7808 298.9980 PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 256.383, 0.0147181/step Wall: 257.976, 0.0148114/step, 0.765256 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 2826.0975 3311.0075 3302.1735 286.4553 -39.2605 -808.2927 0.0000 9625.2304 4375.1717 22878.5826 299.6715 18503.4109 22920.8231 298.5682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16100 0 0 0 0 0 0 0 0 0 GPRESSURE: 16100 0 0 0 0 0 0 0 0 0 PRESSAVG: 16100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16100 0 0 0 0 0 0 0 0 0 ENERGY: 16100 2866.3500 3249.3934 3331.4836 298.8125 -40.2922 -800.0702 0.0000 9623.0703 4314.4300 22843.1774 295.5111 18528.7474 22884.9138 298.2723 PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 PRESSAVG: 16200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16200 0 0 0 0 0 0 0 0 0 ENERGY: 16200 2876.0077 3263.8579 3268.3985 302.3838 -40.1971 -801.8704 0.0000 9598.0807 4374.1952 22840.8563 299.6046 18466.6612 22878.2560 297.8728 LDB: ============= START OF LOAD BALANCING ============== 262.71 LDB: ============== END OF LOAD BALANCING =============== 262.71 LDB: =============== DONE WITH MIGRATION ================ 262.71 PRESSURE: 16300 0 0 0 0 0 0 0 0 0 GPRESSURE: 16300 0 0 0 0 0 0 0 0 0 PRESSAVG: 16300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16300 0 0 0 0 0 0 0 0 0 ENERGY: 16300 2857.3554 3305.1947 3313.7068 313.5854 -40.4934 -740.8704 0.0000 9572.4842 4270.5469 22851.5096 292.5054 18580.9627 22889.4086 297.1875 LDB: ============= START OF LOAD BALANCING ============== 264.301 LDB: ============== END OF LOAD BALANCING =============== 264.302 LDB: =============== DONE WITH MIGRATION ================ 264.302 PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 ENERGY: 16400 2824.8564 3260.7382 3275.8962 308.9993 -38.8774 -737.3499 0.0000 9580.1138 4308.8508 22783.2273 295.1289 18474.3766 22817.7955 296.9799 PRESSURE: 16500 0 0 0 0 0 0 0 0 0 GPRESSURE: 16500 0 0 0 0 0 0 0 0 0 PRESSAVG: 16500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16500 0 0 0 0 0 0 0 0 0 ENERGY: 16500 2834.6920 3231.1187 3305.5072 284.7744 -41.1573 -793.6415 0.0000 9609.6816 4336.3290 22767.3040 297.0110 18430.9751 22810.3999 295.0173 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 ENERGY: 16600 2852.6091 3282.4050 3289.0085 303.0761 -39.3039 -844.8281 0.0000 9654.0627 4308.7365 22805.7659 295.1211 18497.0294 22849.3087 295.2623 PRESSURE: 16700 0 0 0 0 0 0 0 0 0 GPRESSURE: 16700 0 0 0 0 0 0 0 0 0 PRESSAVG: 16700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16700 0 0 0 0 0 0 0 0 0 ENERGY: 16700 2813.6578 3249.1570 3308.0207 319.3181 -40.5236 -818.1910 0.0000 9662.2704 4349.6397 22843.3490 297.9227 18493.7093 22881.3606 296.4178 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 2891.8599 3265.7562 3318.0629 305.8500 -38.6252 -843.2614 0.0000 9647.9836 4310.2843 22857.9103 295.2271 18547.6260 22901.9526 297.6427 PRESSURE: 16900 0 0 0 0 0 0 0 0 0 GPRESSURE: 16900 0 0 0 0 0 0 0 0 0 PRESSAVG: 16900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16900 0 0 0 0 0 0 0 0 0 ENERGY: 16900 2819.0256 3290.5920 3289.0083 309.2365 -40.6904 -832.7993 0.0000 9666.6639 4356.6897 22857.7262 298.4056 18501.0365 22898.8604 297.9584 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 TIMING: 17000 CPU: 271.735, 0.0153526/step Wall: 273.426, 0.01545/step, 0.793956 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 2788.9688 3214.7586 3316.4495 323.5279 -39.5929 -811.6132 0.0000 9660.2986 4401.1517 22853.9490 301.4510 18452.7973 22894.2800 298.9684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 2824.7883 3256.0405 3292.1910 318.9134 -40.4375 -788.0054 0.0000 9639.7226 4333.7745 22836.9874 296.8361 18503.2128 22872.9722 297.0373 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 2832.7785 3293.8288 3295.9730 306.6504 -41.4964 -861.8473 0.0000 9647.9027 4326.9900 22800.7798 296.3714 18473.7898 22842.9900 298.1215 PRESSURE: 17300 0 0 0 0 0 0 0 0 0 GPRESSURE: 17300 0 0 0 0 0 0 0 0 0 PRESSAVG: 17300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17300 0 0 0 0 0 0 0 0 0 ENERGY: 17300 2821.2532 3310.7721 3300.8737 314.4109 -41.3298 -816.5848 0.0000 9668.6275 4307.3465 22865.3693 295.0259 18558.0228 22906.8835 297.0227 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 ENERGY: 17400 2836.4101 3250.7846 3288.2552 307.6557 -39.6767 -778.7125 0.0000 9665.8864 4362.2150 22892.8178 298.7841 18530.6029 22931.8468 299.5069 PRESSURE: 17500 0 0 0 0 0 0 0 0 0 GPRESSURE: 17500 0 0 0 0 0 0 0 0 0 PRESSAVG: 17500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17500 0 0 0 0 0 0 0 0 0 ENERGY: 17500 2755.7107 3276.4116 3269.9763 274.5076 -40.7973 -839.9235 0.0000 9678.6103 4454.3206 22828.8164 305.0927 18374.4957 22869.0426 296.6542 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 2894.7105 3348.2666 3301.3910 302.9171 -39.4332 -862.5897 0.0000 9647.4448 4370.4056 22963.1126 299.3451 18592.7070 23004.8924 300.0679 PRESSURE: 17700 0 0 0 0 0 0 0 0 0 GPRESSURE: 17700 0 0 0 0 0 0 0 0 0 PRESSAVG: 17700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17700 0 0 0 0 0 0 0 0 0 ENERGY: 17700 2810.5687 3374.1405 3322.3342 305.2599 -39.0821 -812.8404 0.0000 9623.7276 4342.5676 22926.6761 297.4383 18584.1085 22970.0186 300.5161 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 ENERGY: 17800 2886.7000 3195.4211 3302.3708 318.1821 -38.3808 -790.4395 0.0000 9630.7544 4410.6329 22915.2410 302.1004 18504.6081 22952.6620 299.9414 PRESSURE: 17900 0 0 0 0 0 0 0 0 0 GPRESSURE: 17900 0 0 0 0 0 0 0 0 0 PRESSAVG: 17900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17900 0 0 0 0 0 0 0 0 0 ENERGY: 17900 2837.9470 3263.0100 3318.5643 306.6528 -39.6378 -805.4512 0.0000 9604.7185 4400.5016 22886.3052 301.4064 18485.8036 22925.6556 300.8655 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 287.797, 0.0160612/step Wall: 289.593, 0.0161667/step, 0.826299 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 2821.2264 3313.6076 3324.5470 321.6252 -41.9550 -786.2058 0.0000 9611.4335 4304.6706 22868.9496 294.8426 18564.2790 22915.9332 300.5985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 2835.4001 3336.7551 3308.9376 295.6641 -40.6824 -780.9971 0.0000 9639.6685 4305.0622 22899.8081 294.8695 18594.7458 22935.1012 299.6644 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 ENERGY: 18200 2743.1083 3279.5588 3337.8411 315.8644 -41.8606 -765.1011 0.0000 9636.8285 4386.9855 22893.2250 300.4807 18506.2395 22939.3564 299.9680 PRESSURE: 18300 0 0 0 0 0 0 0 0 0 GPRESSURE: 18300 0 0 0 0 0 0 0 0 0 PRESSAVG: 18300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18300 0 0 0 0 0 0 0 0 0 ENERGY: 18300 2897.1503 3314.4843 3322.8629 296.9802 -41.1593 -904.9953 0.0000 9671.2352 4375.2421 22931.8004 299.6763 18556.5583 22976.3220 300.3075 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 2822.7378 3250.0795 3298.0726 315.6410 -40.8737 -831.1342 0.0000 9663.7818 4457.6987 22936.0035 305.3241 18478.3048 22979.8629 300.9271 PRESSURE: 18500 0 0 0 0 0 0 0 0 0 GPRESSURE: 18500 0 0 0 0 0 0 0 0 0 PRESSAVG: 18500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18500 0 0 0 0 0 0 0 0 0 ENERGY: 18500 2828.3493 3273.1438 3305.5511 317.6245 -41.4948 -862.8572 0.0000 9657.2667 4412.2825 22889.8659 302.2134 18477.5834 22931.0574 300.6744 PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 PRESSAVG: 18600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18600 0 0 0 0 0 0 0 0 0 ENERGY: 18600 2799.4882 3301.1572 3313.1402 313.9928 -41.8975 -864.2702 0.0000 9660.5602 4372.5956 22854.7664 299.4951 18482.1707 22890.3918 299.4591 PRESSURE: 18700 0 0 0 0 0 0 0 0 0 GPRESSURE: 18700 0 0 0 0 0 0 0 0 0 PRESSAVG: 18700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18700 0 0 0 0 0 0 0 0 0 ENERGY: 18700 2841.0269 3231.5013 3289.5276 315.3096 -40.8471 -825.8045 0.0000 9653.5554 4420.3898 22884.6591 302.7687 18464.2693 22927.1404 299.1725 PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 ENERGY: 18800 2826.2262 3296.3727 3296.7003 315.3930 -39.1854 -819.7551 0.0000 9635.0623 4382.0066 22892.8206 300.1397 18510.8140 22924.9048 299.8182 PRESSURE: 18900 0 0 0 0 0 0 0 0 0 GPRESSURE: 18900 0 0 0 0 0 0 0 0 0 PRESSAVG: 18900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18900 0 0 0 0 0 0 0 0 0 ENERGY: 18900 2894.5590 3334.1596 3301.1838 313.6896 -37.8763 -869.1959 0.0000 9639.2631 4284.8101 22860.5931 293.4823 18575.7830 22901.1477 299.8461 PRESSURE: 19000 0 0 0 0 0 0 0 0 0 GPRESSURE: 19000 0 0 0 0 0 0 0 0 0 PRESSAVG: 19000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19000 0 0 0 0 0 0 0 0 0 TIMING: 19000 CPU: 302.732, 0.0149354/step Wall: 304.62, 0.0150278/step, 0.763913 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 2773.5984 3286.5060 3336.6591 305.9074 -37.3817 -803.5169 0.0000 9657.0226 4394.6222 22913.4170 301.0037 18518.7949 22954.9167 299.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19100 0 0 0 0 0 0 0 0 0 GPRESSURE: 19100 0 0 0 0 0 0 0 0 0 PRESSAVG: 19100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19100 0 0 0 0 0 0 0 0 0 ENERGY: 19100 2777.4240 3286.2160 3321.0420 315.7382 -41.2042 -879.2437 0.0000 9675.2168 4403.0505 22858.2396 301.5810 18455.1891 22899.5110 298.4834 PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 ENERGY: 19200 2824.7268 3254.1145 3307.5402 318.5844 -40.9801 -826.7064 0.0000 9655.9846 4367.0084 22860.2724 299.1124 18493.2640 22901.4856 297.9508 PRESSURE: 19300 0 0 0 0 0 0 0 0 0 GPRESSURE: 19300 0 0 0 0 0 0 0 0 0 PRESSAVG: 19300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19300 0 0 0 0 0 0 0 0 0 ENERGY: 19300 2821.1294 3313.8872 3314.5331 306.4582 -38.8634 -840.7694 0.0000 9612.6189 4334.6524 22823.6464 296.8962 18488.9940 22867.5091 298.4182 PRESSURE: 19400 0 0 0 0 0 0 0 0 0 GPRESSURE: 19400 0 0 0 0 0 0 0 0 0 PRESSAVG: 19400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19400 0 0 0 0 0 0 0 0 0 ENERGY: 19400 2761.3394 3295.2788 3295.9786 300.0158 -37.9418 -784.4726 0.0000 9593.6360 4358.8225 22782.6568 298.5517 18423.8342 22820.0650 297.2346 PRESSURE: 19500 0 0 0 0 0 0 0 0 0 GPRESSURE: 19500 0 0 0 0 0 0 0 0 0 PRESSAVG: 19500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19500 0 0 0 0 0 0 0 0 0 ENERGY: 19500 2811.3059 3273.0280 3315.5601 298.2245 -39.9978 -810.1465 0.0000 9612.4965 4375.8363 22836.3070 299.7170 18460.4707 22873.2514 295.8799 PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 ENERGY: 19600 2786.0822 3325.0190 3298.8167 307.4287 -39.2507 -803.5568 0.0000 9627.0980 4306.0673 22807.7044 294.9383 18501.6371 22844.8444 297.4444 PRESSURE: 19700 0 0 0 0 0 0 0 0 0 GPRESSURE: 19700 0 0 0 0 0 0 0 0 0 PRESSAVG: 19700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19700 0 0 0 0 0 0 0 0 0 ENERGY: 19700 2845.1218 3254.8087 3286.7935 307.9935 -37.2683 -847.1531 0.0000 9651.5635 4372.8016 22834.6613 299.5092 18461.8597 22878.1888 298.9095 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 ENERGY: 19800 2864.7309 3335.6896 3281.4115 326.7615 -37.8565 -840.1176 0.0000 9655.8939 4355.1811 22941.6946 298.3023 18586.5134 22978.4038 298.7152 PRESSURE: 19900 0 0 0 0 0 0 0 0 0 GPRESSURE: 19900 0 0 0 0 0 0 0 0 0 PRESSAVG: 19900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0 ENERGY: 19900 2843.2680 3275.9876 3315.4442 317.3074 -38.1890 -833.3028 0.0000 9661.9201 4360.3235 22902.7589 298.6545 18542.4354 22941.9011 300.0179 PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 TIMING: 20000 CPU: 318.422, 0.0156901/step Wall: 320.414, 0.0157935/step, 0.79845 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 2817.9133 3355.5072 3306.6159 301.4938 -39.4465 -811.4486 0.0000 9656.6082 4354.0649 22941.3082 298.2258 18587.2433 22979.0046 300.6632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20100 0 0 0 0 0 0 0 0 0 GPRESSURE: 20100 0 0 0 0 0 0 0 0 0 PRESSAVG: 20100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20100 0 0 0 0 0 0 0 0 0 ENERGY: 20100 2879.8404 3333.7578 3306.3367 307.2303 -40.4400 -840.7787 0.0000 9638.5118 4346.0205 22930.4788 297.6748 18584.4583 22972.1767 301.4423 PRESSURE: 20200 0 0 0 0 0 0 0 0 0 GPRESSURE: 20200 0 0 0 0 0 0 0 0 0 PRESSAVG: 20200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20200 0 0 0 0 0 0 0 0 0 ENERGY: 20200 2822.3439 3356.3645 3281.4801 305.5688 -38.2605 -858.7503 0.0000 9625.3799 4361.6397 22855.7661 298.7447 18494.1263 22897.5645 298.8876 LDB: ============= START OF LOAD BALANCING ============== 325.201 LDB: ============== END OF LOAD BALANCING =============== 325.201 LDB: =============== DONE WITH MIGRATION ================ 325.201 PRESSURE: 20300 0 0 0 0 0 0 0 0 0 GPRESSURE: 20300 0 0 0 0 0 0 0 0 0 PRESSAVG: 20300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20300 0 0 0 0 0 0 0 0 0 ENERGY: 20300 2817.8394 3302.1879 3296.5207 322.1506 -38.0381 -806.0324 0.0000 9610.6172 4304.2243 22809.4698 294.8121 18505.2454 22848.9647 298.3820 LDB: ============= START OF LOAD BALANCING ============== 326.65 LDB: ============== END OF LOAD BALANCING =============== 326.65 LDB: =============== DONE WITH MIGRATION ================ 326.65 PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 ENERGY: 20400 2808.8787 3316.2930 3290.7129 313.9153 -38.4639 -823.6195 0.0000 9613.4147 4290.0204 22771.1516 293.8392 18481.1312 22806.8146 294.4773 PRESSURE: 20500 0 0 0 0 0 0 0 0 0 GPRESSURE: 20500 0 0 0 0 0 0 0 0 0 PRESSAVG: 20500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20500 0 0 0 0 0 0 0 0 0 ENERGY: 20500 2864.5683 3292.3043 3279.7112 287.8637 -40.1859 -811.3172 0.0000 9591.3628 4321.1904 22785.4975 295.9741 18464.3072 22821.3377 295.3161 PRESSURE: 20600 0 0 0 0 0 0 0 0 0 GPRESSURE: 20600 0 0 0 0 0 0 0 0 0 PRESSAVG: 20600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20600 0 0 0 0 0 0 0 0 0 ENERGY: 20600 2890.9925 3273.7812 3301.0741 315.9607 -38.8921 -833.7120 0.0000 9576.5992 4343.6935 22829.4971 297.5154 18485.8036 22877.0185 296.9458 PRESSURE: 20700 0 0 0 0 0 0 0 0 0 GPRESSURE: 20700 0 0 0 0 0 0 0 0 0 PRESSAVG: 20700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20700 0 0 0 0 0 0 0 0 0 ENERGY: 20700 2804.9080 3283.1770 3323.3073 319.8522 -40.3350 -818.4194 0.0000 9608.7838 4410.3662 22891.6401 302.0821 18481.2739 22932.8501 299.4172 PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 ENERGY: 20800 2789.6037 3286.4497 3294.0119 311.1084 -40.3192 -800.6176 0.0000 9612.5930 4390.1681 22842.9980 300.6987 18452.8298 22883.0294 298.9720 PRESSURE: 20900 0 0 0 0 0 0 0 0 0 GPRESSURE: 20900 0 0 0 0 0 0 0 0 0 PRESSAVG: 20900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20900 0 0 0 0 0 0 0 0 0 ENERGY: 20900 2806.7738 3334.2113 3273.5518 306.7732 -40.6925 -779.8526 0.0000 9614.2472 4356.1445 22871.1566 298.3683 18515.0121 22910.6463 298.6904 PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 PRESSAVG: 21000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21000 0 0 0 0 0 0 0 0 0 TIMING: 21000 CPU: 333.131, 0.0147092/step Wall: 335.213, 0.0147994/step, 0.744082 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 2879.1770 3303.2240 3295.9855 303.3106 -38.8265 -897.6148 0.0000 9629.3568 4368.6119 22843.2245 299.2222 18474.6127 22886.0242 298.4285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 0 0 0 0 0 0 0 0 0 GPRESSURE: 21100 0 0 0 0 0 0 0 0 0 PRESSAVG: 21100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21100 0 0 0 0 0 0 0 0 0 ENERGY: 21100 2884.6804 3239.1004 3320.5131 323.3934 -40.0799 -806.3668 0.0000 9626.1929 4316.2305 22863.6640 295.6344 18547.4335 22905.0557 298.3382 PRESSURE: 21200 0 0 0 0 0 0 0 0 0 GPRESSURE: 21200 0 0 0 0 0 0 0 0 0 PRESSAVG: 21200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21200 0 0 0 0 0 0 0 0 0 ENERGY: 21200 2797.8300 3238.4726 3308.6825 288.1184 -40.1131 -827.2681 0.0000 9643.0893 4407.5337 22816.3452 301.8881 18408.8115 22856.6525 296.2285 PRESSURE: 21300 0 0 0 0 0 0 0 0 0 GPRESSURE: 21300 0 0 0 0 0 0 0 0 0 PRESSAVG: 21300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21300 0 0 0 0 0 0 0 0 0 ENERGY: 21300 2830.9826 3252.6716 3269.9045 309.1706 -39.8036 -815.0928 0.0000 9642.6437 4382.8831 22833.3597 300.1997 18450.4765 22867.1078 298.1018 PRESSURE: 21400 0 0 0 0 0 0 0 0 0 GPRESSURE: 21400 0 0 0 0 0 0 0 0 0 PRESSAVG: 21400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21400 0 0 0 0 0 0 0 0 0 ENERGY: 21400 2794.5978 3283.5221 3294.1176 308.6681 -39.1395 -802.9910 0.0000 9625.3531 4339.0720 22803.2001 297.1989 18464.1281 22843.4931 298.5450 PRESSURE: 21500 0 0 0 0 0 0 0 0 0 GPRESSURE: 21500 0 0 0 0 0 0 0 0 0 PRESSAVG: 21500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21500 0 0 0 0 0 0 0 0 0 ENERGY: 21500 2850.3132 3272.1548 3289.2302 296.5031 -40.1573 -789.7040 0.0000 9623.3553 4310.0652 22811.7605 295.2121 18501.6953 22852.7431 298.1212 PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 ENERGY: 21600 2771.0691 3257.9994 3307.4477 327.9491 -39.5706 -799.7241 0.0000 9628.4883 4332.9308 22786.5897 296.7783 18453.6589 22827.0290 297.7865 PRESSURE: 21700 0 0 0 0 0 0 0 0 0 GPRESSURE: 21700 0 0 0 0 0 0 0 0 0 PRESSAVG: 21700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21700 0 0 0 0 0 0 0 0 0 ENERGY: 21700 2787.9320 3295.7769 3274.7176 304.9379 -40.4927 -792.5758 0.0000 9632.4190 4342.4266 22805.1415 297.4287 18462.7149 22845.1542 295.8970 PRESSURE: 21800 0 0 0 0 0 0 0 0 0 GPRESSURE: 21800 0 0 0 0 0 0 0 0 0 PRESSAVG: 21800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21800 0 0 0 0 0 0 0 0 0 ENERGY: 21800 2838.8111 3326.7862 3283.1109 311.7193 -40.5157 -844.5970 0.0000 9621.2028 4267.0832 22763.6008 292.2681 18496.5176 22798.0647 297.3707 PRESSURE: 21900 0 0 0 0 0 0 0 0 0 GPRESSURE: 21900 0 0 0 0 0 0 0 0 0 PRESSAVG: 21900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21900 0 0 0 0 0 0 0 0 0 ENERGY: 21900 2860.8340 3274.2189 3295.5925 297.1679 -41.4172 -910.5198 0.0000 9637.6048 4367.4097 22780.8908 299.1399 18413.4811 22821.5160 295.8155 PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 TIMING: 22000 CPU: 348.409, 0.0152775/step Wall: 350.591, 0.015378/step, 0.7689 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 2884.9803 3273.4229 3293.6508 302.5860 -40.4677 -862.9982 0.0000 9654.1579 4312.7870 22818.1190 295.3986 18505.3320 22859.1444 297.0307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 0 0 0 0 0 0 0 0 0 GPRESSURE: 22100 0 0 0 0 0 0 0 0 0 PRESSAVG: 22100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22100 0 0 0 0 0 0 0 0 0 ENERGY: 22100 2848.4056 3336.9102 3308.0766 306.3400 -39.7783 -860.9164 0.0000 9649.0914 4283.0816 22831.2108 293.3639 18548.1292 22872.7653 297.7434 PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 PRESSAVG: 22200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22200 0 0 0 0 0 0 0 0 0 ENERGY: 22200 2838.8871 3264.3616 3323.3080 308.3352 -41.2944 -806.7519 0.0000 9623.9107 4363.0835 22873.8397 298.8435 18510.7562 22913.8866 298.2154 PRESSURE: 22300 0 0 0 0 0 0 0 0 0 GPRESSURE: 22300 0 0 0 0 0 0 0 0 0 PRESSAVG: 22300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22300 0 0 0 0 0 0 0 0 0 ENERGY: 22300 2820.0511 3267.0370 3292.1710 315.6131 -41.6714 -866.0539 0.0000 9629.2380 4397.3114 22813.6964 301.1879 18416.3850 22862.2351 298.0565 PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 ENERGY: 22400 2880.6079 3339.2957 3259.5012 308.7135 -40.7787 -867.6833 0.0000 9637.8243 4334.1076 22851.5883 296.8589 18517.4807 22891.9997 298.2130 PRESSURE: 22500 0 0 0 0 0 0 0 0 0 GPRESSURE: 22500 0 0 0 0 0 0 0 0 0 PRESSAVG: 22500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22500 0 0 0 0 0 0 0 0 0 ENERGY: 22500 2855.9695 3328.7889 3262.2539 304.2344 -41.0203 -832.9161 0.0000 9633.5121 4353.7333 22864.5558 298.2031 18510.8224 22904.5241 297.5323 PRESSURE: 22600 0 0 0 0 0 0 0 0 0 GPRESSURE: 22600 0 0 0 0 0 0 0 0 0 PRESSAVG: 22600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22600 0 0 0 0 0 0 0 0 0 ENERGY: 22600 2823.5598 3287.3858 3265.8045 324.4060 -39.3864 -812.1733 0.0000 9636.3271 4341.9220 22827.8454 297.3941 18485.9235 22873.2070 298.5822 PRESSURE: 22700 0 0 0 0 0 0 0 0 0 GPRESSURE: 22700 0 0 0 0 0 0 0 0 0 PRESSAVG: 22700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22700 0 0 0 0 0 0 0 0 0 ENERGY: 22700 2782.9664 3255.4147 3303.6262 317.3495 -40.3370 -800.8176 0.0000 9626.8463 4368.6003 22813.6488 299.2214 18445.0485 22850.4475 297.9149 PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 PRESSAVG: 22800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22800 0 0 0 0 0 0 0 0 0 ENERGY: 22800 2833.5543 3354.1945 3312.9980 292.7650 -39.3124 -811.9997 0.0000 9597.6179 4279.3744 22819.1919 293.1100 18539.8175 22856.2941 298.0976 PRESSURE: 22900 0 0 0 0 0 0 0 0 0 GPRESSURE: 22900 0 0 0 0 0 0 0 0 0 PRESSAVG: 22900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22900 0 0 0 0 0 0 0 0 0 ENERGY: 22900 2772.3791 3332.6293 3293.6419 320.5499 -40.1200 -845.9284 0.0000 9622.4241 4355.3755 22810.9514 298.3156 18455.5759 22850.2689 297.7548 PRESSURE: 23000 0 0 0 0 0 0 0 0 0 GPRESSURE: 23000 0 0 0 0 0 0 0 0 0 PRESSAVG: 23000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23000 0 0 0 0 0 0 0 0 0 TIMING: 23000 CPU: 363.01, 0.0146014/step Wall: 365.286, 0.0146948/step, 0.730657 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 2847.1044 3282.7453 3300.4298 302.3670 -40.0517 -832.2726 0.0000 9640.7783 4334.7295 22835.8300 296.9015 18501.1005 22873.2263 297.3209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23100 0 0 0 0 0 0 0 0 0 GPRESSURE: 23100 0 0 0 0 0 0 0 0 0 PRESSAVG: 23100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23100 0 0 0 0 0 0 0 0 0 ENERGY: 23100 2825.5788 3241.7902 3324.7509 303.3798 -41.0163 -841.5842 0.0000 9664.5025 4334.1426 22811.5442 296.8613 18477.4016 22849.9338 297.3637 PRESSURE: 23200 0 0 0 0 0 0 0 0 0 GPRESSURE: 23200 0 0 0 0 0 0 0 0 0 PRESSAVG: 23200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23200 0 0 0 0 0 0 0 0 0 ENERGY: 23200 2895.4422 3264.0823 3298.3758 302.9635 -39.9342 -811.8417 0.0000 9648.3630 4326.9835 22884.4344 296.3709 18557.4509 22927.9678 297.9562 PRESSURE: 23300 0 0 0 0 0 0 0 0 0 GPRESSURE: 23300 0 0 0 0 0 0 0 0 0 PRESSAVG: 23300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23300 0 0 0 0 0 0 0 0 0 ENERGY: 23300 2774.9512 3294.4646 3330.4587 296.6752 -39.7070 -774.5777 0.0000 9638.7373 4392.2886 22913.2908 300.8439 18521.0022 22948.4288 298.7017 PRESSURE: 23400 0 0 0 0 0 0 0 0 0 GPRESSURE: 23400 0 0 0 0 0 0 0 0 0 PRESSAVG: 23400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23400 0 0 0 0 0 0 0 0 0 ENERGY: 23400 2843.7576 3337.9544 3293.3969 305.2644 -40.2568 -826.2913 0.0000 9636.7770 4394.3597 22944.9620 300.9858 18550.6023 22985.1800 301.0528 PRESSURE: 23500 0 0 0 0 0 0 0 0 0 GPRESSURE: 23500 0 0 0 0 0 0 0 0 0 PRESSAVG: 23500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23500 0 0 0 0 0 0 0 0 0 ENERGY: 23500 2849.7313 3291.4128 3321.9202 297.9242 -40.0640 -819.1287 0.0000 9615.2264 4414.6209 22931.6430 302.3735 18517.0221 22975.7456 300.7385 PRESSURE: 23600 0 0 0 0 0 0 0 0 0 GPRESSURE: 23600 0 0 0 0 0 0 0 0 0 PRESSAVG: 23600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23600 0 0 0 0 0 0 0 0 0 ENERGY: 23600 2903.3354 3295.0582 3287.4376 338.1600 -39.2153 -899.9416 0.0000 9621.1941 4338.9707 22844.9991 297.1920 18506.0284 22889.1701 299.3877 PRESSURE: 23700 0 0 0 0 0 0 0 0 0 GPRESSURE: 23700 0 0 0 0 0 0 0 0 0 PRESSAVG: 23700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23700 0 0 0 0 0 0 0 0 0 ENERGY: 23700 2861.0805 3257.9869 3287.9004 323.7552 -38.4341 -802.7040 0.0000 9633.3608 4301.4064 22824.3520 294.6190 18522.9456 22863.0908 298.3812 PRESSURE: 23800 0 0 0 0 0 0 0 0 0 GPRESSURE: 23800 0 0 0 0 0 0 0 0 0 PRESSAVG: 23800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23800 0 0 0 0 0 0 0 0 0 ENERGY: 23800 2767.5683 3262.8794 3318.0438 311.5527 -40.0586 -737.9133 0.0000 9627.6247 4362.1566 22871.8537 298.7801 18509.6970 22910.5519 297.0667 PRESSURE: 23900 0 0 0 0 0 0 0 0 0 GPRESSURE: 23900 0 0 0 0 0 0 0 0 0 PRESSAVG: 23900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23900 0 0 0 0 0 0 0 0 0 ENERGY: 23900 2894.3785 3328.7997 3267.0595 315.8686 -40.6207 -899.2748 0.0000 9642.5800 4363.5007 22872.2916 298.8721 18508.7908 22916.5563 297.9457 PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 377.964, 0.0149544/step Wall: 380.336, 0.0150496/step, 0.74412 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 2795.8947 3297.9781 3320.0757 319.4058 -38.0768 -839.0951 0.0000 9642.7248 4408.7687 22907.6759 301.9727 18498.9072 22950.3602 299.2505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 0 0 0 0 0 0 0 0 0 GPRESSURE: 24100 0 0 0 0 0 0 0 0 0 PRESSAVG: 24100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24100 0 0 0 0 0 0 0 0 0 ENERGY: 24100 2855.3391 3288.1599 3268.5389 308.1987 -39.8449 -852.3885 0.0000 9645.9957 4380.6601 22854.6588 300.0474 18473.9988 22901.1501 298.5867 PRESSURE: 24200 0 0 0 0 0 0 0 0 0 GPRESSURE: 24200 0 0 0 0 0 0 0 0 0 PRESSAVG: 24200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24200 0 0 0 0 0 0 0 0 0 ENERGY: 24200 2838.5568 3292.5864 3294.4723 338.7852 -40.7216 -807.0681 0.0000 9634.7762 4278.8335 22830.2207 293.0729 18551.3872 22869.2689 297.3284 LDB: ============= START OF LOAD BALANCING ============== 385.166 LDB: ============== END OF LOAD BALANCING =============== 385.166 LDB: =============== DONE WITH MIGRATION ================ 385.166 PRESSURE: 24300 0 0 0 0 0 0 0 0 0 GPRESSURE: 24300 0 0 0 0 0 0 0 0 0 PRESSAVG: 24300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24300 0 0 0 0 0 0 0 0 0 ENERGY: 24300 2852.1727 3297.1712 3291.0579 316.6695 -40.8173 -881.3827 0.0000 9638.5729 4375.7912 22849.2354 299.7139 18473.4442 22894.7864 299.1378 LDB: ============= START OF LOAD BALANCING ============== 386.673 LDB: ============== END OF LOAD BALANCING =============== 386.673 LDB: =============== DONE WITH MIGRATION ================ 386.673 PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 ENERGY: 24400 2845.4532 3324.7023 3293.8200 300.4324 -39.7853 -856.8101 0.0000 9633.0926 4364.2793 22865.1844 298.9254 18500.9051 22907.4542 300.5297 PRESSURE: 24500 0 0 0 0 0 0 0 0 0 GPRESSURE: 24500 0 0 0 0 0 0 0 0 0 PRESSAVG: 24500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24500 0 0 0 0 0 0 0 0 0 ENERGY: 24500 2840.7940 3320.8255 3303.6180 303.5575 -42.1879 -782.8326 0.0000 9613.5539 4369.9857 22927.3141 299.3163 18557.3285 22966.0667 300.2694 PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 PRESSAVG: 24600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24600 0 0 0 0 0 0 0 0 0 ENERGY: 24600 2875.3584 3350.4265 3295.0496 296.1163 -40.3694 -793.1683 0.0000 9612.6018 4285.0964 22881.1115 293.5019 18596.0150 22921.2351 299.7683 PRESSURE: 24700 0 0 0 0 0 0 0 0 0 GPRESSURE: 24700 0 0 0 0 0 0 0 0 0 PRESSAVG: 24700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24700 0 0 0 0 0 0 0 0 0 ENERGY: 24700 2880.3171 3322.4630 3301.7122 320.7374 -40.7316 -801.8499 0.0000 9607.2268 4359.8963 22949.7715 298.6252 18589.8751 22987.6537 301.5655 PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 ENERGY: 24800 2822.0647 3374.5913 3265.9679 311.0014 -39.3980 -837.1161 0.0000 9619.2198 4384.6125 22900.9435 300.3181 18516.3311 22943.4457 300.4945 PRESSURE: 24900 0 0 0 0 0 0 0 0 0 GPRESSURE: 24900 0 0 0 0 0 0 0 0 0 PRESSAVG: 24900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24900 0 0 0 0 0 0 0 0 0 ENERGY: 24900 2818.2622 3250.0204 3262.0937 309.3780 -40.4437 -756.5363 0.0000 9627.6017 4433.4845 22903.8605 303.6656 18470.3760 22942.3266 300.6150 PRESSURE: 25000 0 0 0 0 0 0 0 0 0 GPRESSURE: 25000 0 0 0 0 0 0 0 0 0 PRESSAVG: 25000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25000 0 0 0 0 0 0 0 0 0 TIMING: 25000 CPU: 392.875, 0.0149106/step Wall: 395.342, 0.0150065/step, 0.737821 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 2931.4656 3253.9936 3281.4079 310.2880 -40.4660 -843.0028 0.0000 9620.7005 4416.4296 22930.8164 302.4974 18514.3868 22977.7552 299.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 0 0 0 0 0 0 0 0 0 GPRESSURE: 25100 0 0 0 0 0 0 0 0 0 PRESSAVG: 25100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25100 0 0 0 0 0 0 0 0 0 ENERGY: 25100 2899.0598 3285.3258 3286.8373 324.9047 -41.1504 -847.2865 0.0000 9622.8298 4339.8889 22870.4094 297.2549 18530.5205 22908.2716 299.3047 PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 ENERGY: 25200 2833.4054 3263.6049 3294.7812 306.9544 -40.3197 -800.5714 0.0000 9642.4883 4374.7192 22875.0622 299.6405 18500.3431 22909.5656 297.9940 PRESSURE: 25300 0 0 0 0 0 0 0 0 0 GPRESSURE: 25300 0 0 0 0 0 0 0 0 0 PRESSAVG: 25300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25300 0 0 0 0 0 0 0 0 0 ENERGY: 25300 2822.4966 3284.6677 3262.2245 318.7739 -40.0490 -751.5246 0.0000 9653.4660 4293.7423 22843.7974 294.0941 18550.0550 22881.8203 299.8320 PRESSURE: 25400 0 0 0 0 0 0 0 0 0 GPRESSURE: 25400 0 0 0 0 0 0 0 0 0 PRESSAVG: 25400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25400 0 0 0 0 0 0 0 0 0 ENERGY: 25400 2861.0268 3213.1218 3255.9905 302.9517 -40.7759 -753.9775 0.0000 9636.0653 4388.0619 22862.4646 300.5544 18474.4026 22910.4324 297.9139 PRESSURE: 25500 0 0 0 0 0 0 0 0 0 GPRESSURE: 25500 0 0 0 0 0 0 0 0 0 PRESSAVG: 25500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25500 0 0 0 0 0 0 0 0 0 ENERGY: 25500 2866.6083 3257.3366 3260.0655 314.5012 -40.1614 -845.0879 0.0000 9642.7608 4450.7217 22906.7448 304.8462 18456.0231 22950.7920 299.5070 PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 ENERGY: 25600 2884.8444 3297.6412 3255.1363 294.8548 -40.0162 -826.2498 0.0000 9650.5733 4409.3768 22926.1608 302.0143 18516.7840 22966.4045 300.3750 PRESSURE: 25700 0 0 0 0 0 0 0 0 0 GPRESSURE: 25700 0 0 0 0 0 0 0 0 0 PRESSAVG: 25700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25700 0 0 0 0 0 0 0 0 0 ENERGY: 25700 2883.7576 3220.8550 3288.3910 303.7163 -39.9219 -797.0270 0.0000 9641.0183 4319.6731 22820.4623 295.8702 18500.7892 22861.5556 299.3209 PRESSURE: 25800 0 0 0 0 0 0 0 0 0 GPRESSURE: 25800 0 0 0 0 0 0 0 0 0 PRESSAVG: 25800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25800 0 0 0 0 0 0 0 0 0 ENERGY: 25800 2883.0278 3249.6516 3254.7784 306.4122 -41.3701 -829.3294 0.0000 9632.5638 4336.6848 22792.4190 297.0354 18455.7341 22833.8394 297.6413 PRESSURE: 25900 0 0 0 0 0 0 0 0 0 GPRESSURE: 25900 0 0 0 0 0 0 0 0 0 PRESSAVG: 25900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25900 0 0 0 0 0 0 0 0 0 ENERGY: 25900 2839.6730 3347.5738 3257.7137 286.9164 -40.4930 -843.5691 0.0000 9624.6590 4334.3622 22806.8360 296.8763 18472.4738 22850.0587 297.0934 PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 TIMING: 26000 CPU: 407.936, 0.0150611/step Wall: 410.501, 0.015159/step, 0.741106 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 2853.4078 3276.4144 3312.8104 325.0234 -41.0688 -877.3876 0.0000 9634.4400 4370.4821 22854.1217 299.3503 18483.6395 22895.3015 297.4241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 0 0 0 0 0 0 0 0 0 GPRESSURE: 26100 0 0 0 0 0 0 0 0 0 PRESSAVG: 26100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26100 0 0 0 0 0 0 0 0 0 ENERGY: 26100 2836.8924 3313.7312 3251.1081 292.5615 -41.2265 -783.4689 0.0000 9613.6280 4403.4247 22886.6506 301.6067 18483.2259 22929.3037 299.8215 PRESSURE: 26200 0 0 0 0 0 0 0 0 0 GPRESSURE: 26200 0 0 0 0 0 0 0 0 0 PRESSAVG: 26200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26200 0 0 0 0 0 0 0 0 0 ENERGY: 26200 2831.9534 3300.3506 3305.9697 303.0051 -39.0710 -829.0180 0.0000 9631.3810 4400.8613 22905.4321 301.4311 18504.5708 22952.5299 300.2923 PRESSURE: 26300 0 0 0 0 0 0 0 0 0 GPRESSURE: 26300 0 0 0 0 0 0 0 0 0 PRESSAVG: 26300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26300 0 0 0 0 0 0 0 0 0 ENERGY: 26300 2901.5766 3294.0563 3292.1260 319.1810 -40.7579 -916.5374 0.0000 9650.8117 4390.7088 22891.1651 300.7357 18500.4563 22931.3905 299.7294 PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 ENERGY: 26400 2865.5109 3300.1000 3325.7216 308.5309 -39.7722 -838.7982 0.0000 9635.9426 4354.8851 22912.1206 298.2820 18557.2355 22947.4019 300.6696 PRESSURE: 26500 0 0 0 0 0 0 0 0 0 GPRESSURE: 26500 0 0 0 0 0 0 0 0 0 PRESSAVG: 26500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26500 0 0 0 0 0 0 0 0 0 ENERGY: 26500 2875.5446 3280.8988 3331.6162 301.1136 -38.3400 -805.3314 0.0000 9626.6927 4374.2794 22946.4740 299.6104 18572.1946 22983.1022 301.5620 PRESSURE: 26600 0 0 0 0 0 0 0 0 0 GPRESSURE: 26600 0 0 0 0 0 0 0 0 0 PRESSAVG: 26600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26600 0 0 0 0 0 0 0 0 0 ENERGY: 26600 2888.2492 3292.3673 3299.7669 309.6898 -37.6060 -831.6651 0.0000 9647.5115 4354.9734 22923.2870 298.2880 18568.3136 22964.4527 301.5857 PRESSURE: 26700 0 0 0 0 0 0 0 0 0 GPRESSURE: 26700 0 0 0 0 0 0 0 0 0 PRESSAVG: 26700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26700 0 0 0 0 0 0 0 0 0 ENERGY: 26700 2880.6636 3250.8132 3315.4011 294.6133 -37.6312 -834.3828 0.0000 9646.5905 4393.7439 22909.8116 300.9436 18516.0677 22952.6342 300.0713 PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 ENERGY: 26800 2856.1834 3254.1413 3290.6906 316.6832 -38.5476 -825.4086 0.0000 9619.1926 4453.8649 22926.7999 305.0615 18472.9350 22963.8789 300.5279 PRESSURE: 26900 0 0 0 0 0 0 0 0 0 GPRESSURE: 26900 0 0 0 0 0 0 0 0 0 PRESSAVG: 26900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26900 0 0 0 0 0 0 0 0 0 ENERGY: 26900 2864.3321 3306.5421 3267.6205 326.8194 -41.0876 -801.1364 0.0000 9593.9859 4459.1673 22976.2433 305.4247 18517.0761 23021.2070 301.3864 PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 PRESSAVG: 27000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27000 0 0 0 0 0 0 0 0 0 TIMING: 27000 CPU: 423.14, 0.015204/step Wall: 425.802, 0.0153008/step, 0.74379 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 2914.4811 3311.2362 3296.8466 292.1201 -41.0790 -809.4221 0.0000 9606.2730 4416.4920 22986.9478 302.5017 18570.4558 23025.5969 304.6081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 0 0 0 0 0 0 0 0 0 GPRESSURE: 27100 0 0 0 0 0 0 0 0 0 PRESSAVG: 27100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27100 0 0 0 0 0 0 0 0 0 ENERGY: 27100 2844.9784 3390.5506 3286.3184 319.5564 -41.1216 -816.2022 0.0000 9632.3716 4364.8824 22981.3340 298.9668 18616.4516 23015.4942 303.6065 PRESSURE: 27200 0 0 0 0 0 0 0 0 0 GPRESSURE: 27200 0 0 0 0 0 0 0 0 0 PRESSAVG: 27200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27200 0 0 0 0 0 0 0 0 0 ENERGY: 27200 2864.7526 3326.1423 3285.1336 326.5705 -40.1355 -846.9471 0.0000 9627.0553 4408.8047 22951.3764 301.9751 18542.5717 22995.2262 302.6835 PRESSURE: 27300 0 0 0 0 0 0 0 0 0 GPRESSURE: 27300 0 0 0 0 0 0 0 0 0 PRESSAVG: 27300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27300 0 0 0 0 0 0 0 0 0 ENERGY: 27300 2950.8214 3242.4120 3323.0468 296.0607 -39.7938 -865.7015 0.0000 9637.7382 4409.7599 22954.3438 302.0406 18544.5838 22996.9083 302.2721 PRESSURE: 27400 0 0 0 0 0 0 0 0 0 GPRESSURE: 27400 0 0 0 0 0 0 0 0 0 PRESSAVG: 27400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27400 0 0 0 0 0 0 0 0 0 ENERGY: 27400 2903.6572 3279.2565 3303.3555 292.1821 -40.3915 -814.7014 0.0000 9638.1819 4416.1900 22977.7303 302.4810 18561.5403 23021.7174 303.7721 PRESSURE: 27500 0 0 0 0 0 0 0 0 0 GPRESSURE: 27500 0 0 0 0 0 0 0 0 0 PRESSAVG: 27500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27500 0 0 0 0 0 0 0 0 0 ENERGY: 27500 2871.2640 3328.1716 3311.2070 313.1661 -40.3440 -811.7493 0.0000 9625.3962 4339.0030 22936.1146 297.1942 18597.1116 22976.3128 302.0771 PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 ENERGY: 27600 2894.6851 3324.8731 3276.4535 305.0410 -40.9276 -850.5650 0.0000 9620.5203 4394.7127 22924.7932 301.0099 18530.0805 22966.1047 301.6096 PRESSURE: 27700 0 0 0 0 0 0 0 0 0 GPRESSURE: 27700 0 0 0 0 0 0 0 0 0 PRESSAVG: 27700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27700 0 0 0 0 0 0 0 0 0 ENERGY: 27700 2863.3429 3288.9555 3271.1015 329.1413 -40.5046 -805.8458 0.0000 9621.0310 4449.7497 22976.9716 304.7796 18527.2219 23021.1731 302.6858 PRESSURE: 27800 0 0 0 0 0 0 0 0 0 GPRESSURE: 27800 0 0 0 0 0 0 0 0 0 PRESSAVG: 27800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27800 0 0 0 0 0 0 0 0 0 ENERGY: 27800 2838.4709 3359.9407 3269.7618 304.5042 -39.4122 -814.3392 0.0000 9626.2345 4472.2209 23017.3814 306.3188 18545.1605 23061.2541 304.3394 PRESSURE: 27900 0 0 0 0 0 0 0 0 0 GPRESSURE: 27900 0 0 0 0 0 0 0 0 0 PRESSAVG: 27900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27900 0 0 0 0 0 0 0 0 0 ENERGY: 27900 2834.3333 3272.8596 3275.0205 316.6538 -40.1368 -795.0051 0.0000 9646.5546 4490.9137 23001.1936 307.5991 18510.2799 23045.7759 304.8434 PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 437.642, 0.0145014/step Wall: 440.394, 0.0145917/step, 0.705265 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 2813.9349 3304.6271 3295.1759 323.0063 -39.3152 -747.6828 0.0000 9630.9413 4401.0582 22981.7457 301.4446 18580.6876 23018.9702 304.5285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 0 0 0 0 0 0 0 0 0 GPRESSURE: 28100 0 0 0 0 0 0 0 0 0 PRESSAVG: 28100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28100 0 0 0 0 0 0 0 0 0 ENERGY: 28100 2855.9348 3317.6872 3316.9460 311.0006 -40.0362 -854.2740 0.0000 9639.8638 4406.4604 22953.5825 301.8146 18547.1222 22997.0457 301.1821 PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 PRESSAVG: 28200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28200 0 0 0 0 0 0 0 0 0 ENERGY: 28200 2849.0523 3334.1659 3279.5557 317.3171 -40.5228 -789.8083 0.0000 9628.4409 4354.6560 22932.8568 298.2663 18578.2008 22969.5723 302.1117 LDB: ============= START OF LOAD BALANCING ============== 444.979 LDB: ============== END OF LOAD BALANCING =============== 444.979 LDB: =============== DONE WITH MIGRATION ================ 444.979 PRESSURE: 28300 0 0 0 0 0 0 0 0 0 GPRESSURE: 28300 0 0 0 0 0 0 0 0 0 PRESSAVG: 28300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28300 0 0 0 0 0 0 0 0 0 ENERGY: 28300 2820.9984 3285.1131 3283.5586 314.7755 -38.6944 -772.2466 0.0000 9625.5275 4346.8400 22865.8722 297.7310 18519.0322 22905.4032 301.2600 LDB: ============= START OF LOAD BALANCING ============== 446.49 LDB: ============== END OF LOAD BALANCING =============== 446.49 LDB: =============== DONE WITH MIGRATION ================ 446.49 PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 ENERGY: 28400 2905.8650 3307.5909 3241.8412 307.8134 -40.8977 -880.6853 0.0000 9623.1331 4367.4805 22832.1410 299.1447 18464.6606 22875.6055 299.4969 PRESSURE: 28500 0 0 0 0 0 0 0 0 0 GPRESSURE: 28500 0 0 0 0 0 0 0 0 0 PRESSAVG: 28500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28500 0 0 0 0 0 0 0 0 0 ENERGY: 28500 2877.4127 3295.5371 3293.6288 307.0079 -39.9334 -850.6173 0.0000 9615.9150 4343.3684 22842.3193 297.4932 18498.9509 22883.7336 296.3398 PRESSURE: 28600 0 0 0 0 0 0 0 0 0 GPRESSURE: 28600 0 0 0 0 0 0 0 0 0 PRESSAVG: 28600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28600 0 0 0 0 0 0 0 0 0 ENERGY: 28600 2873.9633 3315.6121 3285.6926 302.5317 -39.4219 -835.5365 0.0000 9641.5293 4386.0270 22930.3976 300.4150 18544.3706 22964.9393 297.6863 PRESSURE: 28700 0 0 0 0 0 0 0 0 0 GPRESSURE: 28700 0 0 0 0 0 0 0 0 0 PRESSAVG: 28700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28700 0 0 0 0 0 0 0 0 0 ENERGY: 28700 2854.8835 3338.1042 3271.4312 305.5989 -39.0257 -804.5523 0.0000 9654.5251 4372.6709 22953.6358 299.5002 18580.9649 22988.8902 301.7436 PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 PRESSAVG: 28800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28800 0 0 0 0 0 0 0 0 0 ENERGY: 28800 2878.3574 3307.5041 3299.8910 326.9196 -38.7980 -845.5859 0.0000 9659.8534 4382.3478 22970.4894 300.1630 18588.1417 23011.3220 302.4478 PRESSURE: 28900 0 0 0 0 0 0 0 0 0 GPRESSURE: 28900 0 0 0 0 0 0 0 0 0 PRESSAVG: 28900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28900 0 0 0 0 0 0 0 0 0 ENERGY: 28900 2828.0270 3320.2689 3280.3820 312.6550 -39.2463 -856.3745 0.0000 9647.6797 4458.3838 22951.7756 305.3710 18493.3918 22989.9188 301.7113 PRESSURE: 29000 0 0 0 0 0 0 0 0 0 GPRESSURE: 29000 0 0 0 0 0 0 0 0 0 PRESSAVG: 29000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29000 0 0 0 0 0 0 0 0 0 TIMING: 29000 CPU: 452.55, 0.0149083/step Wall: 455.395, 0.0150012/step, 0.720891 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 2881.2295 3295.1594 3298.1784 326.4595 -40.2519 -803.9726 0.0000 9635.0335 4372.1311 22963.9670 299.4632 18591.8359 23006.6596 302.5663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 0 0 0 0 0 0 0 0 0 GPRESSURE: 29100 0 0 0 0 0 0 0 0 0 PRESSAVG: 29100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29100 0 0 0 0 0 0 0 0 0 ENERGY: 29100 2945.9624 3323.2648 3257.5082 319.4449 -40.0848 -824.6602 0.0000 9639.0466 4378.0092 22998.4910 299.8659 18620.4819 23038.3283 302.5488 PRESSURE: 29200 0 0 0 0 0 0 0 0 0 GPRESSURE: 29200 0 0 0 0 0 0 0 0 0 PRESSAVG: 29200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29200 0 0 0 0 0 0 0 0 0 ENERGY: 29200 2886.3170 3300.6155 3274.8629 319.8546 -39.5671 -852.3236 0.0000 9637.0447 4440.4916 22967.2955 304.1455 18526.8039 23008.6826 302.5593 PRESSURE: 29300 0 0 0 0 0 0 0 0 0 GPRESSURE: 29300 0 0 0 0 0 0 0 0 0 PRESSAVG: 29300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29300 0 0 0 0 0 0 0 0 0 ENERGY: 29300 2834.0507 3321.3944 3293.1299 308.9997 -39.1943 -818.5856 0.0000 9636.4125 4405.8098 22942.0172 301.7700 18536.2073 22977.1955 302.8958 PRESSURE: 29400 0 0 0 0 0 0 0 0 0 GPRESSURE: 29400 0 0 0 0 0 0 0 0 0 PRESSAVG: 29400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29400 0 0 0 0 0 0 0 0 0 ENERGY: 29400 2867.4914 3367.8359 3279.7167 302.4357 -39.6847 -863.0449 0.0000 9649.8710 4364.4303 22929.0512 298.9358 18564.6210 22968.4743 301.9422 PRESSURE: 29500 0 0 0 0 0 0 0 0 0 GPRESSURE: 29500 0 0 0 0 0 0 0 0 0 PRESSAVG: 29500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29500 0 0 0 0 0 0 0 0 0 ENERGY: 29500 2863.7095 3290.0043 3291.1942 307.9788 -41.3628 -800.8723 0.0000 9628.0066 4356.3909 22895.0491 298.3851 18538.6582 22929.4131 300.2024 PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 ENERGY: 29600 2905.4878 3323.3139 3267.4474 307.6805 -39.5763 -803.6936 0.0000 9602.6878 4381.9537 22945.3012 300.1360 18563.3474 22985.6372 301.1525 PRESSURE: 29700 0 0 0 0 0 0 0 0 0 GPRESSURE: 29700 0 0 0 0 0 0 0 0 0 PRESSAVG: 29700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29700 0 0 0 0 0 0 0 0 0 ENERGY: 29700 2891.9134 3253.1074 3313.5196 311.4745 -40.2936 -826.5039 0.0000 9611.3067 4328.2252 22842.7495 296.4560 18514.5243 22881.4122 300.1759 PRESSURE: 29800 0 0 0 0 0 0 0 0 0 GPRESSURE: 29800 0 0 0 0 0 0 0 0 0 PRESSAVG: 29800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29800 0 0 0 0 0 0 0 0 0 ENERGY: 29800 2859.1717 3279.5912 3294.5396 300.5592 -40.3008 -778.1277 0.0000 9611.7300 4335.0950 22862.2582 296.9265 18527.1632 22902.0092 298.2632 PRESSURE: 29900 0 0 0 0 0 0 0 0 0 GPRESSURE: 29900 0 0 0 0 0 0 0 0 0 PRESSAVG: 29900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29900 0 0 0 0 0 0 0 0 0 ENERGY: 29900 2865.6260 3320.8392 3274.6793 321.4969 -40.4357 -828.8565 0.0000 9612.0968 4400.5778 22926.0239 301.4117 18525.4460 22960.9077 300.8666 PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 TIMING: 30000 CPU: 467.43, 0.0148801/step Wall: 470.366, 0.0149707/step, 0.715268 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 2852.2549 3385.3107 3235.2089 306.7450 -41.4828 -866.2629 0.0000 9602.0936 4412.7780 22886.6454 302.2473 18473.8674 22936.5313 301.3134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 0 0 0 0 0 0 0 0 0 GPRESSURE: 30100 0 0 0 0 0 0 0 0 0 PRESSAVG: 30100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30100 0 0 0 0 0 0 0 0 0 ENERGY: 30100 2867.0120 3294.6675 3222.7202 309.5351 -38.4181 -845.9797 0.0000 9599.6072 4424.2637 22833.4078 303.0340 18409.1441 22875.0635 300.6077 PRESSURE: 30200 0 0 0 0 0 0 0 0 0 GPRESSURE: 30200 0 0 0 0 0 0 0 0 0 PRESSAVG: 30200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30200 0 0 0 0 0 0 0 0 0 ENERGY: 30200 2845.8420 3295.8224 3274.9941 312.1644 -38.7267 -825.6518 0.0000 9609.6987 4356.8418 22830.9850 298.4160 18474.1432 22870.8476 297.6564 PRESSURE: 30300 0 0 0 0 0 0 0 0 0 GPRESSURE: 30300 0 0 0 0 0 0 0 0 0 PRESSAVG: 30300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30300 0 0 0 0 0 0 0 0 0 ENERGY: 30300 2832.6895 3267.3624 3257.2442 306.6453 -39.5443 -772.0752 0.0000 9607.1430 4395.2165 22854.6813 301.0444 18459.4648 22891.4565 298.6546 PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 ENERGY: 30400 2865.1353 3302.1967 3259.3784 296.6537 -41.1351 -821.9017 0.0000 9599.2556 4375.0662 22834.6491 299.6643 18459.5829 22877.1133 299.1283 PRESSURE: 30500 0 0 0 0 0 0 0 0 0 GPRESSURE: 30500 0 0 0 0 0 0 0 0 0 PRESSAVG: 30500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30500 0 0 0 0 0 0 0 0 0 ENERGY: 30500 2804.9775 3289.8698 3232.6962 328.9617 -40.5100 -783.2940 0.0000 9603.6502 4408.4981 22844.8494 301.9542 18436.3513 22884.8903 299.9519 PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 PRESSAVG: 30600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30600 0 0 0 0 0 0 0 0 0 ENERGY: 30600 2864.5495 3330.4555 3235.2641 314.1144 -40.4839 -811.4797 0.0000 9613.4337 4428.4213 22934.2749 303.3188 18505.8536 22976.5557 301.1562 PRESSURE: 30700 0 0 0 0 0 0 0 0 0 GPRESSURE: 30700 0 0 0 0 0 0 0 0 0 PRESSAVG: 30700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30700 0 0 0 0 0 0 0 0 0 ENERGY: 30700 2787.5033 3329.8353 3223.0314 307.6882 -38.1807 -774.4319 0.0000 9631.4647 4458.6518 22925.5621 305.3894 18466.9104 22961.9237 301.1916 PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 ENERGY: 30800 2868.6129 3341.4484 3252.4552 300.9095 -39.8400 -829.5054 0.0000 9634.3630 4381.1343 22909.5779 300.0799 18528.4436 22952.3545 302.2461 PRESSURE: 30900 0 0 0 0 0 0 0 0 0 GPRESSURE: 30900 0 0 0 0 0 0 0 0 0 PRESSAVG: 30900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30900 0 0 0 0 0 0 0 0 0 ENERGY: 30900 2852.8767 3282.3849 3258.2923 318.7676 -40.2761 -818.1215 0.0000 9632.4086 4418.0891 22904.4215 302.6111 18486.3325 22951.1031 299.8135 PRESSURE: 31000 0 0 0 0 0 0 0 0 0 GPRESSURE: 31000 0 0 0 0 0 0 0 0 0 PRESSAVG: 31000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31000 0 0 0 0 0 0 0 0 0 TIMING: 31000 CPU: 482.85, 0.0154201/step Wall: 485.885, 0.0155188/step, 0.737145 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 2884.2376 3341.8376 3268.8451 309.8911 -40.2597 -901.9245 0.0000 9641.0593 4354.8498 22858.5364 298.2796 18503.6866 22902.6112 300.7840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 0 0 0 0 0 0 0 0 0 GPRESSURE: 31100 0 0 0 0 0 0 0 0 0 PRESSAVG: 31100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31100 0 0 0 0 0 0 0 0 0 ENERGY: 31100 2847.3613 3189.9864 3271.6917 315.5103 -38.0022 -794.0828 0.0000 9624.0834 4331.1254 22747.6735 296.6546 18416.5481 22786.6329 298.4326 PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 ENERGY: 31200 2817.1704 3238.9244 3258.0684 319.5561 -37.7373 -809.6653 0.0000 9609.5119 4327.2249 22723.0535 296.3875 18395.8287 22764.1529 295.2198 PRESSURE: 31300 0 0 0 0 0 0 0 0 0 GPRESSURE: 31300 0 0 0 0 0 0 0 0 0 PRESSAVG: 31300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31300 0 0 0 0 0 0 0 0 0 ENERGY: 31300 2837.7226 3242.1120 3252.4462 294.0517 -38.0953 -806.2751 0.0000 9630.6460 4329.3832 22741.9912 296.5353 18412.6081 22787.5226 295.5246 PRESSURE: 31400 0 0 0 0 0 0 0 0 0 GPRESSURE: 31400 0 0 0 0 0 0 0 0 0 PRESSAVG: 31400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31400 0 0 0 0 0 0 0 0 0 ENERGY: 31400 2830.6935 3324.2096 3293.1386 299.0383 -38.0689 -884.8051 0.0000 9650.9524 4284.4379 22759.5962 293.4568 18475.1583 22807.4118 295.0768 PRESSURE: 31500 0 0 0 0 0 0 0 0 0 GPRESSURE: 31500 0 0 0 0 0 0 0 0 0 PRESSAVG: 31500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31500 0 0 0 0 0 0 0 0 0 ENERGY: 31500 2889.9144 3334.6435 3268.7077 303.6458 -39.5871 -890.1859 0.0000 9617.9958 4367.9090 22853.0432 299.1741 18485.1342 22888.2695 299.7402 PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 ENERGY: 31600 2885.9801 3270.6733 3216.5050 320.7316 -39.8993 -807.7713 0.0000 9608.7046 4377.3023 22832.2263 299.8174 18454.9241 22871.4732 299.1152 PRESSURE: 31700 0 0 0 0 0 0 0 0 0 GPRESSURE: 31700 0 0 0 0 0 0 0 0 0 PRESSAVG: 31700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31700 0 0 0 0 0 0 0 0 0 ENERGY: 31700 2850.6604 3269.1820 3269.4951 310.8940 -36.6393 -846.7216 0.0000 9592.7006 4353.3983 22762.9695 298.1802 18409.5712 22805.8030 296.7864 PRESSURE: 31800 0 0 0 0 0 0 0 0 0 GPRESSURE: 31800 0 0 0 0 0 0 0 0 0 PRESSAVG: 31800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31800 0 0 0 0 0 0 0 0 0 ENERGY: 31800 2864.7210 3315.7966 3251.9395 285.8533 -39.9053 -807.5048 0.0000 9595.9140 4274.7190 22741.5332 292.7911 18466.8142 22780.9691 297.2157 PRESSURE: 31900 0 0 0 0 0 0 0 0 0 GPRESSURE: 31900 0 0 0 0 0 0 0 0 0 PRESSAVG: 31900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31900 0 0 0 0 0 0 0 0 0 ENERGY: 31900 2817.9599 3284.6684 3329.6179 315.5771 -39.7104 -834.8654 0.0000 9612.0820 4255.4945 22740.8239 291.4744 18485.3295 22778.5280 297.2608 PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 TIMING: 32000 CPU: 498.167, 0.0153163/step Wall: 501.299, 0.0154149/step, 0.727928 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 2867.8054 3331.1421 3306.8306 310.3811 -40.0301 -849.0122 0.0000 9618.5955 4328.0612 22873.7736 296.4447 18545.7124 22916.6335 298.7682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 0 0 0 0 0 0 0 0 0 GPRESSURE: 32100 0 0 0 0 0 0 0 0 0 PRESSAVG: 32100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32100 0 0 0 0 0 0 0 0 0 ENERGY: 32100 2845.6152 3287.7557 3290.9021 311.3449 -39.5812 -818.6099 0.0000 9612.4971 4368.5290 22858.4529 299.2165 18489.9239 22900.7505 300.3597 PRESSURE: 32200 0 0 0 0 0 0 0 0 0 GPRESSURE: 32200 0 0 0 0 0 0 0 0 0 PRESSAVG: 32200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32200 0 0 0 0 0 0 0 0 0 ENERGY: 32200 2869.8967 3354.6788 3242.5347 314.1728 -42.0362 -861.6697 0.0000 9627.9899 4329.1642 22834.7313 296.5203 18505.5671 22875.6467 299.0478 LDB: ============= START OF LOAD BALANCING ============== 505.859 LDB: ============== END OF LOAD BALANCING =============== 505.859 LDB: =============== DONE WITH MIGRATION ================ 505.859 PRESSURE: 32300 0 0 0 0 0 0 0 0 0 GPRESSURE: 32300 0 0 0 0 0 0 0 0 0 PRESSAVG: 32300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32300 0 0 0 0 0 0 0 0 0 ENERGY: 32300 2870.5542 3274.5053 3278.0035 293.3367 -39.3135 -873.0240 0.0000 9641.6991 4363.3044 22809.0658 298.8587 18445.7614 22849.9558 298.4638 LDB: ============= START OF LOAD BALANCING ============== 507.351 LDB: ============== END OF LOAD BALANCING =============== 507.351 LDB: =============== DONE WITH MIGRATION ================ 507.352 PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 ENERGY: 32400 2851.8972 3282.2164 3257.6364 325.0684 -39.4694 -843.9990 0.0000 9627.7991 4334.6899 22795.8390 296.8988 18461.1491 22835.9501 297.7631 PRESSURE: 32500 0 0 0 0 0 0 0 0 0 GPRESSURE: 32500 0 0 0 0 0 0 0 0 0 PRESSAVG: 32500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32500 0 0 0 0 0 0 0 0 0 ENERGY: 32500 2858.2411 3272.5208 3288.8582 310.5387 -39.7109 -805.2135 0.0000 9604.2250 4248.8823 22738.3416 291.0215 18489.4593 22770.0284 296.7261 PRESSURE: 32600 0 0 0 0 0 0 0 0 0 GPRESSURE: 32600 0 0 0 0 0 0 0 0 0 PRESSAVG: 32600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32600 0 0 0 0 0 0 0 0 0 ENERGY: 32600 2832.9549 3310.4095 3267.8376 318.4763 -40.8309 -811.6391 0.0000 9601.0097 4231.1442 22709.3623 289.8065 18478.2180 22749.8165 295.4404 PRESSURE: 32700 0 0 0 0 0 0 0 0 0 GPRESSURE: 32700 0 0 0 0 0 0 0 0 0 PRESSAVG: 32700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32700 0 0 0 0 0 0 0 0 0 ENERGY: 32700 2853.5052 3264.5977 3282.9684 306.4205 -39.8312 -860.4352 0.0000 9613.6847 4316.3614 22737.2715 295.6434 18420.9101 22783.5975 294.5491 PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 ENERGY: 32800 2890.5812 3304.8569 3264.6113 304.9024 -40.2052 -875.0164 0.0000 9625.0367 4299.0085 22773.7753 294.4548 18474.7668 22815.5471 296.7171 PRESSURE: 32900 0 0 0 0 0 0 0 0 0 GPRESSURE: 32900 0 0 0 0 0 0 0 0 0 PRESSAVG: 32900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32900 0 0 0 0 0 0 0 0 0 ENERGY: 32900 2871.9437 3248.8703 3278.3995 305.0433 -39.5421 -859.9219 0.0000 9629.5603 4282.8431 22717.1962 293.3476 18434.3532 22754.8023 295.3740 PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 PRESSAVG: 33000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33000 0 0 0 0 0 0 0 0 0 TIMING: 33000 CPU: 513.12, 0.0149533/step Wall: 516.347, 0.0150475/step, 0.706397 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 2835.0791 3298.8994 3262.5506 308.5748 -40.8358 -882.6767 0.0000 9608.4351 4295.6706 22685.6971 294.2262 18390.0266 22729.2554 293.5249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 0 0 0 0 0 0 0 0 0 GPRESSURE: 33100 0 0 0 0 0 0 0 0 0 PRESSAVG: 33100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33100 0 0 0 0 0 0 0 0 0 ENERGY: 33100 2838.9086 3279.0032 3240.8050 310.8370 -40.5563 -861.7012 0.0000 9597.7123 4326.7741 22691.7828 296.3566 18365.0086 22732.8630 294.8678 PRESSURE: 33200 0 0 0 0 0 0 0 0 0 GPRESSURE: 33200 0 0 0 0 0 0 0 0 0 PRESSAVG: 33200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33200 0 0 0 0 0 0 0 0 0 ENERGY: 33200 2817.5343 3278.9155 3254.3567 311.9046 -40.3396 -795.2798 0.0000 9588.3424 4294.1541 22709.5883 294.1223 18415.4341 22751.5311 294.0703 PRESSURE: 33300 0 0 0 0 0 0 0 0 0 GPRESSURE: 33300 0 0 0 0 0 0 0 0 0 PRESSAVG: 33300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33300 0 0 0 0 0 0 0 0 0 ENERGY: 33300 2809.6772 3203.0250 3271.1794 309.0324 -41.1364 -791.1422 0.0000 9609.0980 4344.5221 22714.2556 297.5722 18369.7334 22753.4350 294.7363 PRESSURE: 33400 0 0 0 0 0 0 0 0 0 GPRESSURE: 33400 0 0 0 0 0 0 0 0 0 PRESSAVG: 33400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33400 0 0 0 0 0 0 0 0 0 ENERGY: 33400 2836.4558 3262.6241 3295.2820 308.2168 -41.8865 -836.5223 0.0000 9617.0381 4294.8276 22736.0356 294.1684 18441.2080 22776.3564 295.0191 PRESSURE: 33500 0 0 0 0 0 0 0 0 0 GPRESSURE: 33500 0 0 0 0 0 0 0 0 0 PRESSAVG: 33500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33500 0 0 0 0 0 0 0 0 0 ENERGY: 33500 2833.0011 3274.4702 3281.1736 310.0599 -41.4162 -850.7000 0.0000 9632.1897 4315.9943 22754.7726 295.6182 18438.7783 22796.0366 295.0075 PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 PRESSAVG: 33600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33600 0 0 0 0 0 0 0 0 0 ENERGY: 33600 2857.9708 3306.5929 3263.9417 317.3571 -40.3890 -867.7604 0.0000 9640.5598 4327.2278 22805.5005 296.3877 18478.2727 22849.3658 296.4175 PRESSURE: 33700 0 0 0 0 0 0 0 0 0 GPRESSURE: 33700 0 0 0 0 0 0 0 0 0 PRESSAVG: 33700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33700 0 0 0 0 0 0 0 0 0 ENERGY: 33700 2836.1665 3275.8958 3308.7690 305.2015 -40.6225 -819.1405 0.0000 9641.0800 4296.7052 22804.0550 294.2970 18507.3498 22841.6315 297.0941 PRESSURE: 33800 0 0 0 0 0 0 0 0 0 GPRESSURE: 33800 0 0 0 0 0 0 0 0 0 PRESSAVG: 33800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33800 0 0 0 0 0 0 0 0 0 ENERGY: 33800 2817.7548 3193.7964 3305.9800 301.5475 -40.7734 -791.9396 0.0000 9653.6376 4361.2788 22801.2820 298.7199 18440.0032 22840.7024 296.8272 PRESSURE: 33900 0 0 0 0 0 0 0 0 0 GPRESSURE: 33900 0 0 0 0 0 0 0 0 0 PRESSAVG: 33900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33900 0 0 0 0 0 0 0 0 0 ENERGY: 33900 2869.3783 3339.7317 3275.3632 306.0714 -40.2395 -845.4365 0.0000 9650.3144 4351.1818 22906.3647 298.0283 18555.1829 22947.4257 299.5178 PRESSURE: 34000 0 0 0 0 0 0 0 0 0 GPRESSURE: 34000 0 0 0 0 0 0 0 0 0 PRESSAVG: 34000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34000 0 0 0 0 0 0 0 0 0 TIMING: 34000 CPU: 528.727, 0.0156067/step Wall: 532.054, 0.0157067/step, 0.732979 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 2862.6175 3299.5878 3311.6335 291.0099 -38.9770 -825.2503 0.0000 9621.3889 4466.2717 22988.2821 305.9113 18522.0104 23022.6327 301.7274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 0 0 0 0 0 0 0 0 0 GPRESSURE: 34100 0 0 0 0 0 0 0 0 0 PRESSAVG: 34100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34100 0 0 0 0 0 0 0 0 0 ENERGY: 34100 2786.1952 3320.6186 3281.5205 306.1451 -39.3311 -789.6388 0.0000 9601.0151 4399.8103 22866.3347 301.3591 18466.5244 22899.0783 302.2440 PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 PRESSAVG: 34200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34200 0 0 0 0 0 0 0 0 0 ENERGY: 34200 2802.7691 3326.4685 3274.3945 291.2457 -39.9085 -789.1369 0.0000 9588.8133 4322.1215 22776.7672 296.0379 18454.6457 22813.6105 298.8450 PRESSURE: 34300 0 0 0 0 0 0 0 0 0 GPRESSURE: 34300 0 0 0 0 0 0 0 0 0 PRESSAVG: 34300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34300 0 0 0 0 0 0 0 0 0 ENERGY: 34300 2817.6123 3307.9558 3279.8752 291.0705 -39.4329 -851.5096 0.0000 9605.0706 4411.1129 22821.7549 302.1332 18410.6420 22867.7861 297.3759 PRESSURE: 34400 0 0 0 0 0 0 0 0 0 GPRESSURE: 34400 0 0 0 0 0 0 0 0 0 PRESSAVG: 34400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34400 0 0 0 0 0 0 0 0 0 ENERGY: 34400 2846.8718 3286.7878 3275.7339 295.7550 -40.5149 -773.8898 0.0000 9595.0006 4329.8288 22815.5733 296.5658 18485.7445 22854.9526 298.9665 PRESSURE: 34500 0 0 0 0 0 0 0 0 0 GPRESSURE: 34500 0 0 0 0 0 0 0 0 0 PRESSAVG: 34500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34500 0 0 0 0 0 0 0 0 0 ENERGY: 34500 2898.4925 3274.1996 3275.4679 305.5721 -41.3921 -751.6621 0.0000 9596.4489 4279.3874 22836.5143 293.1109 18557.1268 22875.2399 298.7230 PRESSURE: 34600 0 0 0 0 0 0 0 0 0 GPRESSURE: 34600 0 0 0 0 0 0 0 0 0 PRESSAVG: 34600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34600 0 0 0 0 0 0 0 0 0 ENERGY: 34600 2892.1041 3327.2581 3279.8857 309.2593 -40.1737 -857.2843 0.0000 9615.8163 4387.0835 22913.9490 300.4874 18526.8655 22954.7359 300.9856 PRESSURE: 34700 0 0 0 0 0 0 0 0 0 GPRESSURE: 34700 0 0 0 0 0 0 0 0 0 PRESSAVG: 34700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34700 0 0 0 0 0 0 0 0 0 ENERGY: 34700 2810.6880 3314.0585 3268.9380 325.7848 -40.7274 -809.9636 0.0000 9619.4116 4433.7007 22921.8905 303.6804 18488.1899 22964.2092 301.9759 PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 PRESSAVG: 34800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34800 0 0 0 0 0 0 0 0 0 ENERGY: 34800 2887.2153 3308.1034 3300.6633 310.9024 -40.7403 -840.8125 0.0000 9607.2533 4434.5968 22967.1818 303.7418 18532.5849 23008.3719 302.6021 PRESSURE: 34900 0 0 0 0 0 0 0 0 0 GPRESSURE: 34900 0 0 0 0 0 0 0 0 0 PRESSAVG: 34900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34900 0 0 0 0 0 0 0 0 0 ENERGY: 34900 2844.0942 3312.2809 3265.0036 318.3485 -39.9273 -839.7583 0.0000 9608.1439 4424.4549 22892.6405 303.0471 18468.1856 22933.5138 301.3845 PRESSURE: 35000 0 0 0 0 0 0 0 0 0 GPRESSURE: 35000 0 0 0 0 0 0 0 0 0 PRESSAVG: 35000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35000 0 0 0 0 0 0 0 0 0 TIMING: 35000 CPU: 543.799, 0.0150723/step Wall: 547.222, 0.0151686/step, 0.703654 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 2895.5715 3293.2656 3279.5577 297.6368 -41.2711 -819.1412 0.0000 9601.4836 4387.4842 22894.5872 300.5148 18507.1030 22932.0724 300.5851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 0 0 0 0 0 0 0 0 0 GPRESSURE: 35100 0 0 0 0 0 0 0 0 0 PRESSAVG: 35100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35100 0 0 0 0 0 0 0 0 0 ENERGY: 35100 2819.7676 3339.1512 3252.5771 303.1347 -40.9946 -788.8648 0.0000 9588.9935 4346.8403 22820.6048 297.7310 18473.7646 22861.8829 299.7739 PRESSURE: 35200 0 0 0 0 0 0 0 0 0 GPRESSURE: 35200 0 0 0 0 0 0 0 0 0 PRESSAVG: 35200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35200 0 0 0 0 0 0 0 0 0 ENERGY: 35200 2794.1443 3292.2605 3308.6839 307.9017 -40.2016 -771.0311 0.0000 9592.0314 4358.8180 22842.6071 298.5514 18483.7891 22875.7851 298.6814 PRESSURE: 35300 0 0 0 0 0 0 0 0 0 GPRESSURE: 35300 0 0 0 0 0 0 0 0 0 PRESSAVG: 35300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35300 0 0 0 0 0 0 0 0 0 ENERGY: 35300 2856.4990 3257.0123 3309.9286 306.2478 -40.0247 -797.9201 0.0000 9619.7165 4320.0118 22831.4712 295.8934 18511.4594 22868.3834 299.2285 PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 PRESSAVG: 35400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35400 0 0 0 0 0 0 0 0 0 ENERGY: 35400 2775.4239 3284.4722 3331.2418 313.2056 -40.8315 -798.9580 0.0000 9629.4734 4380.6762 22874.7037 300.0485 18494.0275 22914.3328 298.8634 PRESSURE: 35500 0 0 0 0 0 0 0 0 0 GPRESSURE: 35500 0 0 0 0 0 0 0 0 0 PRESSAVG: 35500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35500 0 0 0 0 0 0 0 0 0 ENERGY: 35500 2793.4229 3280.0696 3299.9963 289.8821 -40.1855 -821.4982 0.0000 9633.4319 4408.1729 22843.2920 301.9319 18435.1191 22885.2856 299.2451 PRESSURE: 35600 0 0 0 0 0 0 0 0 0 GPRESSURE: 35600 0 0 0 0 0 0 0 0 0 PRESSAVG: 35600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35600 0 0 0 0 0 0 0 0 0 ENERGY: 35600 2836.4338 3254.0238 3288.1617 327.3858 -41.2078 -809.1600 0.0000 9636.4202 4348.3057 22840.3632 297.8314 18492.0575 22877.8639 298.6658 PRESSURE: 35700 0 0 0 0 0 0 0 0 0 GPRESSURE: 35700 0 0 0 0 0 0 0 0 0 PRESSAVG: 35700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35700 0 0 0 0 0 0 0 0 0 ENERGY: 35700 2798.4396 3286.1890 3290.4612 293.5809 -38.3790 -874.0883 0.0000 9646.7921 4390.8892 22793.8846 300.7481 18402.9954 22835.1669 299.0783 PRESSURE: 35800 0 0 0 0 0 0 0 0 0 GPRESSURE: 35800 0 0 0 0 0 0 0 0 0 PRESSAVG: 35800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35800 0 0 0 0 0 0 0 0 0 ENERGY: 35800 2862.7281 3281.3210 3289.1848 306.1392 -40.2701 -818.0009 0.0000 9655.0504 4344.2204 22880.3728 297.5515 18536.1523 22918.6234 299.2392 PRESSURE: 35900 0 0 0 0 0 0 0 0 0 GPRESSURE: 35900 0 0 0 0 0 0 0 0 0 PRESSAVG: 35900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35900 0 0 0 0 0 0 0 0 0 ENERGY: 35900 2847.9793 3283.3006 3271.3898 316.9195 -39.1998 -818.8197 0.0000 9648.0530 4312.9975 22822.6203 295.4130 18509.6228 22864.8230 297.5291 PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 PRESSAVG: 36000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36000 0 0 0 0 0 0 0 0 0 TIMING: 36000 CPU: 558.742, 0.0149428/step Wall: 562.26, 0.0150378/step, 0.693411 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 2799.6361 3232.4480 3262.4024 305.6418 -38.9091 -791.4123 0.0000 9639.1087 4422.2413 22831.1570 302.8955 18408.9156 22871.9851 297.8828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 0 0 0 0 0 0 0 0 0 GPRESSURE: 36100 0 0 0 0 0 0 0 0 0 PRESSAVG: 36100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36100 0 0 0 0 0 0 0 0 0 ENERGY: 36100 2818.1112 3219.5593 3308.1400 320.4856 -37.0090 -829.2040 0.0000 9647.6472 4324.8246 22772.5548 296.2230 18447.7302 22814.5792 297.3378 PRESSURE: 36200 0 0 0 0 0 0 0 0 0 GPRESSURE: 36200 0 0 0 0 0 0 0 0 0 PRESSAVG: 36200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36200 0 0 0 0 0 0 0 0 0 ENERGY: 36200 2872.4873 3189.8490 3308.5271 298.4792 -39.3169 -845.6348 0.0000 9629.9796 4294.4446 22708.8153 294.1422 18414.3707 22750.2157 294.9492 LDB: ============= START OF LOAD BALANCING ============== 567.06 LDB: ============== END OF LOAD BALANCING =============== 567.061 LDB: =============== DONE WITH MIGRATION ================ 567.061 PRESSURE: 36300 0 0 0 0 0 0 0 0 0 GPRESSURE: 36300 0 0 0 0 0 0 0 0 0 PRESSAVG: 36300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36300 0 0 0 0 0 0 0 0 0 ENERGY: 36300 2850.3150 3221.5286 3258.8776 298.6593 -40.4393 -755.9425 0.0000 9614.3829 4226.1429 22673.5244 289.4640 18447.3815 22708.7473 292.8863 LDB: ============= START OF LOAD BALANCING ============== 568.651 LDB: ============== END OF LOAD BALANCING =============== 568.651 LDB: =============== DONE WITH MIGRATION ================ 568.651 PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 ENERGY: 36400 2792.8742 3256.4513 3303.1950 302.0084 -41.6347 -851.7456 0.0000 9645.9146 4274.4650 22681.5282 292.7737 18407.0631 22716.6797 293.4226 PRESSURE: 36500 0 0 0 0 0 0 0 0 0 GPRESSURE: 36500 0 0 0 0 0 0 0 0 0 PRESSAVG: 36500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36500 0 0 0 0 0 0 0 0 0 ENERGY: 36500 2788.1371 3274.0269 3264.2408 314.4591 -39.4205 -839.3095 0.0000 9645.8331 4379.4265 22787.3935 299.9629 18407.9670 22827.2594 295.3137 PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 PRESSAVG: 36600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36600 0 0 0 0 0 0 0 0 0 ENERGY: 36600 2864.7017 3315.4800 3288.2673 278.2762 -41.5643 -833.5296 0.0000 9647.6753 4337.1792 22856.4859 297.0693 18519.3067 22896.6890 297.5392 PRESSURE: 36700 0 0 0 0 0 0 0 0 0 GPRESSURE: 36700 0 0 0 0 0 0 0 0 0 PRESSAVG: 36700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36700 0 0 0 0 0 0 0 0 0 ENERGY: 36700 2852.9983 3280.4611 3288.7674 289.5705 -38.4799 -826.0563 0.0000 9646.6661 4329.3373 22823.2646 296.5321 18493.9273 22868.8413 298.8246 PRESSURE: 36800 0 0 0 0 0 0 0 0 0 GPRESSURE: 36800 0 0 0 0 0 0 0 0 0 PRESSAVG: 36800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36800 0 0 0 0 0 0 0 0 0 ENERGY: 36800 2786.4672 3246.7224 3264.2019 316.3520 -39.4817 -766.4380 0.0000 9663.8458 4359.0856 22830.7553 298.5697 18471.6697 22872.0984 297.3301 PRESSURE: 36900 0 0 0 0 0 0 0 0 0 GPRESSURE: 36900 0 0 0 0 0 0 0 0 0 PRESSAVG: 36900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36900 0 0 0 0 0 0 0 0 0 ENERGY: 36900 2877.4940 3299.1410 3283.0566 293.0519 -40.4865 -793.5456 0.0000 9637.3825 4277.7360 22833.8300 292.9978 18556.0940 22867.0863 298.0719 PRESSURE: 37000 0 0 0 0 0 0 0 0 0 GPRESSURE: 37000 0 0 0 0 0 0 0 0 0 PRESSAVG: 37000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37000 0 0 0 0 0 0 0 0 0 TIMING: 37000 CPU: 574.028, 0.0152861/step Wall: 577.644, 0.0153837/step, 0.705088 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 2848.4377 3237.5747 3242.6354 288.5679 -37.3562 -780.3565 0.0000 9606.5393 4386.1222 22792.1645 300.4215 18406.0423 22830.8563 298.4315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 0 0 0 0 0 0 0 0 0 GPRESSURE: 37100 0 0 0 0 0 0 0 0 0 PRESSAVG: 37100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37100 0 0 0 0 0 0 0 0 0 ENERGY: 37100 2849.1905 3257.0023 3248.4061 289.7349 -39.9985 -775.0338 0.0000 9591.3941 4302.4025 22723.0983 294.6873 18420.6957 22766.1588 296.8443 PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 PRESSAVG: 37200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37200 0 0 0 0 0 0 0 0 0 ENERGY: 37200 2822.0614 3296.0994 3302.7710 285.9996 -40.8066 -770.3971 0.0000 9599.6763 4311.0634 22806.4672 295.2805 18495.4038 22851.7000 296.8890 PRESSURE: 37300 0 0 0 0 0 0 0 0 0 GPRESSURE: 37300 0 0 0 0 0 0 0 0 0 PRESSAVG: 37300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37300 0 0 0 0 0 0 0 0 0 ENERGY: 37300 2844.3048 3228.8343 3253.1863 314.6775 -41.1508 -772.3461 0.0000 9596.5461 4404.7808 22828.8330 301.6995 18424.0522 22872.2620 299.2351 PRESSURE: 37400 0 0 0 0 0 0 0 0 0 GPRESSURE: 37400 0 0 0 0 0 0 0 0 0 PRESSAVG: 37400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37400 0 0 0 0 0 0 0 0 0 ENERGY: 37400 2862.3965 3286.3333 3288.3459 278.3144 -43.0940 -795.7552 0.0000 9600.7188 4380.0211 22857.2807 300.0037 18477.2596 22893.5219 299.5916 PRESSURE: 37500 0 0 0 0 0 0 0 0 0 GPRESSURE: 37500 0 0 0 0 0 0 0 0 0 PRESSAVG: 37500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37500 0 0 0 0 0 0 0 0 0 ENERGY: 37500 2806.4849 3309.9728 3282.2328 324.5013 -43.0867 -820.3004 0.0000 9624.7806 4362.7478 22847.3332 298.8205 18484.5854 22884.0921 298.7171 PRESSURE: 37600 0 0 0 0 0 0 0 0 0 GPRESSURE: 37600 0 0 0 0 0 0 0 0 0 PRESSAVG: 37600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37600 0 0 0 0 0 0 0 0 0 ENERGY: 37600 2891.6242 3293.2826 3246.3797 312.3611 -42.6092 -835.9668 0.0000 9660.3417 4320.2029 22845.6162 295.9065 18525.4133 22881.9411 298.6586 PRESSURE: 37700 0 0 0 0 0 0 0 0 0 GPRESSURE: 37700 0 0 0 0 0 0 0 0 0 PRESSAVG: 37700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37700 0 0 0 0 0 0 0 0 0 ENERGY: 37700 2778.5166 3292.2642 3243.7840 308.1319 -42.6507 -763.8654 0.0000 9664.8085 4331.8883 22812.8773 296.7069 18480.9890 22848.3127 297.2855 PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 PRESSAVG: 37800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37800 0 0 0 0 0 0 0 0 0 ENERGY: 37800 2836.3458 3285.3934 3258.8093 313.7872 -41.4688 -774.0808 0.0000 9641.2530 4301.9442 22821.9833 294.6559 18520.0391 22860.2804 296.9639 PRESSURE: 37900 0 0 0 0 0 0 0 0 0 GPRESSURE: 37900 0 0 0 0 0 0 0 0 0 PRESSAVG: 37900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37900 0 0 0 0 0 0 0 0 0 ENERGY: 37900 2794.6839 3271.6351 3277.1406 314.1521 -42.6218 -795.1350 0.0000 9598.0535 4318.4779 22736.3862 295.7883 18417.9084 22776.1665 296.5647 PRESSURE: 38000 0 0 0 0 0 0 0 0 0 GPRESSURE: 38000 0 0 0 0 0 0 0 0 0 PRESSAVG: 38000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38000 0 0 0 0 0 0 0 0 0 TIMING: 38000 CPU: 590.235, 0.0162074/step Wall: 593.955, 0.016311/step, 0.743058 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 2792.9089 3222.4451 3272.2128 304.1375 -41.1762 -782.1170 0.0000 9589.8071 4295.1176 22653.3359 294.1883 18358.2183 22696.4010 294.6897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 0 0 0 0 0 0 0 0 0 GPRESSURE: 38100 0 0 0 0 0 0 0 0 0 PRESSAVG: 38100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38100 0 0 0 0 0 0 0 0 0 ENERGY: 38100 2817.9354 3276.7235 3257.1674 305.9674 -41.7107 -806.2450 0.0000 9612.0914 4277.3526 22699.2820 292.9715 18421.9294 22743.3855 293.3138 PRESSURE: 38200 0 0 0 0 0 0 0 0 0 GPRESSURE: 38200 0 0 0 0 0 0 0 0 0 PRESSAVG: 38200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38200 0 0 0 0 0 0 0 0 0 ENERGY: 38200 2784.4839 3205.4047 3250.7901 297.9166 -41.6866 -809.1849 0.0000 9628.3618 4328.0666 22644.1523 296.4451 18316.0857 22680.6312 292.3622 PRESSURE: 38300 0 0 0 0 0 0 0 0 0 GPRESSURE: 38300 0 0 0 0 0 0 0 0 0 PRESSAVG: 38300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38300 0 0 0 0 0 0 0 0 0 ENERGY: 38300 2797.0028 3294.9138 3245.4634 288.5332 -40.5291 -803.2591 0.0000 9622.4831 4265.5040 22670.1120 292.1600 18404.6080 22704.9999 292.9897 PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 PRESSAVG: 38400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38400 0 0 0 0 0 0 0 0 0 ENERGY: 38400 2782.7446 3320.7816 3251.8296 324.5290 -40.0230 -848.0791 0.0000 9616.4515 4275.5734 22683.8077 292.8497 18408.2343 22726.1094 295.3116 PRESSURE: 38500 0 0 0 0 0 0 0 0 0 GPRESSURE: 38500 0 0 0 0 0 0 0 0 0 PRESSAVG: 38500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38500 0 0 0 0 0 0 0 0 0 ENERGY: 38500 2901.9981 3274.3330 3291.2348 308.1961 -42.3424 -866.7377 0.0000 9606.3439 4241.8793 22714.9050 290.5418 18473.0257 22756.7883 294.6815 PRESSURE: 38600 0 0 0 0 0 0 0 0 0 GPRESSURE: 38600 0 0 0 0 0 0 0 0 0 PRESSAVG: 38600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38600 0 0 0 0 0 0 0 0 0 ENERGY: 38600 2860.2975 3224.2743 3261.4837 297.1672 -40.0879 -813.8584 0.0000 9618.3847 4318.0593 22725.7204 295.7597 18407.6611 22768.6525 295.4792 PRESSURE: 38700 0 0 0 0 0 0 0 0 0 GPRESSURE: 38700 0 0 0 0 0 0 0 0 0 PRESSAVG: 38700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38700 0 0 0 0 0 0 0 0 0 ENERGY: 38700 2783.3224 3305.7491 3262.3116 294.5039 -40.7459 -773.8084 0.0000 9615.4933 4299.9148 22746.7408 294.5169 18446.8261 22784.7526 295.7210 PRESSURE: 38800 0 0 0 0 0 0 0 0 0 GPRESSURE: 38800 0 0 0 0 0 0 0 0 0 PRESSAVG: 38800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38800 0 0 0 0 0 0 0 0 0 ENERGY: 38800 2799.9481 3392.7366 3259.3374 312.4212 -39.6308 -848.4278 0.0000 9631.5271 4293.0966 22801.0084 294.0499 18507.9118 22838.4573 296.2941 PRESSURE: 38900 0 0 0 0 0 0 0 0 0 GPRESSURE: 38900 0 0 0 0 0 0 0 0 0 PRESSAVG: 38900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38900 0 0 0 0 0 0 0 0 0 ENERGY: 38900 2853.8006 3286.2322 3270.5430 301.5418 -39.6970 -832.3639 0.0000 9640.0391 4315.7140 22795.8098 295.5990 18480.0958 22838.8232 297.3533 PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 PRESSAVG: 39000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39000 0 0 0 0 0 0 0 0 0 TIMING: 39000 CPU: 606.759, 0.0165237/step Wall: 610.583, 0.0166282/step, 0.752889 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 2824.7322 3188.3783 3281.9431 319.0269 -41.4811 -775.2408 0.0000 9644.4666 4371.7553 22813.5805 299.4375 18441.8252 22853.4873 298.1390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 0 0 0 0 0 0 0 0 0 GPRESSURE: 39100 0 0 0 0 0 0 0 0 0 PRESSAVG: 39100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39100 0 0 0 0 0 0 0 0 0 ENERGY: 39100 2885.9247 3217.2614 3297.3843 310.7985 -41.1802 -826.8987 0.0000 9647.0184 4368.9124 22859.2209 299.2428 18490.3084 22903.3147 298.4865 PRESSURE: 39200 0 0 0 0 0 0 0 0 0 GPRESSURE: 39200 0 0 0 0 0 0 0 0 0 PRESSAVG: 39200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39200 0 0 0 0 0 0 0 0 0 ENERGY: 39200 2838.1435 3264.6028 3297.1185 301.2632 -43.6236 -839.0126 0.0000 9644.5186 4287.8197 22750.8299 293.6884 18463.0103 22788.5454 296.1527 PRESSURE: 39300 0 0 0 0 0 0 0 0 0 GPRESSURE: 39300 0 0 0 0 0 0 0 0 0 PRESSAVG: 39300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39300 0 0 0 0 0 0 0 0 0 ENERGY: 39300 2784.4382 3306.4603 3267.6985 301.1372 -41.5864 -823.2589 0.0000 9638.2137 4363.2047 22796.3074 298.8518 18433.1027 22830.8331 296.1872 PRESSURE: 39400 0 0 0 0 0 0 0 0 0 GPRESSURE: 39400 0 0 0 0 0 0 0 0 0 PRESSAVG: 39400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39400 0 0 0 0 0 0 0 0 0 ENERGY: 39400 2857.2702 3298.0461 3274.4536 306.1594 -40.6411 -797.4534 0.0000 9621.4512 4272.7368 22792.0228 292.6554 18519.2860 22830.5451 295.5812 PRESSURE: 39500 0 0 0 0 0 0 0 0 0 GPRESSURE: 39500 0 0 0 0 0 0 0 0 0 PRESSAVG: 39500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39500 0 0 0 0 0 0 0 0 0 ENERGY: 39500 2801.6083 3288.5697 3266.6409 298.7272 -42.0672 -853.3553 0.0000 9609.8729 4457.5953 22827.5917 305.3170 18369.9964 22868.6096 296.7128 PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 PRESSAVG: 39600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39600 0 0 0 0 0 0 0 0 0 ENERGY: 39600 2811.5089 3371.9783 3309.9537 297.9360 -42.6139 -796.2532 0.0000 9617.7626 4307.4625 22877.7348 295.0339 18570.2723 22916.2892 299.0988 PRESSURE: 39700 0 0 0 0 0 0 0 0 0 GPRESSURE: 39700 0 0 0 0 0 0 0 0 0 PRESSAVG: 39700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39700 0 0 0 0 0 0 0 0 0 ENERGY: 39700 2864.2865 3216.1715 3268.7014 292.8534 -40.7477 -746.3059 0.0000 9605.8370 4374.4342 22835.2305 299.6210 18460.7963 22867.2523 298.8249 PRESSURE: 39800 0 0 0 0 0 0 0 0 0 GPRESSURE: 39800 0 0 0 0 0 0 0 0 0 PRESSAVG: 39800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39800 0 0 0 0 0 0 0 0 0 ENERGY: 39800 2848.6595 3234.8164 3258.4903 318.6391 -39.3856 -741.9855 0.0000 9610.1339 4289.7982 22779.1664 293.8240 18489.3682 22820.5431 297.6482 PRESSURE: 39900 0 0 0 0 0 0 0 0 0 GPRESSURE: 39900 0 0 0 0 0 0 0 0 0 PRESSAVG: 39900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39900 0 0 0 0 0 0 0 0 0 ENERGY: 39900 2789.4918 3240.3742 3286.0886 304.0462 -39.9228 -749.6857 0.0000 9599.6091 4345.2032 22775.2047 297.6189 18430.0015 22813.5713 297.1615 PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 623.185, 0.0164257/step Wall: 627.115, 0.0165314/step, 0.743914 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 2850.8514 3320.3719 3294.3856 323.7719 -40.9359 -828.8530 0.0000 9609.6951 4355.6676 22884.9544 298.3356 18529.2869 22926.0606 299.0659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 0 0 0 0 0 0 0 0 0 GPRESSURE: 40100 0 0 0 0 0 0 0 0 0 PRESSAVG: 40100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40100 0 0 0 0 0 0 0 0 0 ENERGY: 40100 2844.4534 3269.2030 3314.0486 301.8695 -41.4882 -765.7775 0.0000 9622.4140 4314.1086 22858.8313 295.4891 18544.7227 22897.2942 299.4708 PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 PRESSAVG: 40200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40200 0 0 0 0 0 0 0 0 0 ENERGY: 40200 2836.9025 3324.9884 3251.5501 310.9669 -41.8066 -879.4976 0.0000 9651.1256 4405.6351 22859.8644 301.7581 18454.2293 22902.7385 299.3722 LDB: ============= START OF LOAD BALANCING ============== 632.148 LDB: ============== END OF LOAD BALANCING =============== 632.148 LDB: =============== DONE WITH MIGRATION ================ 632.148 PRESSURE: 40300 0 0 0 0 0 0 0 0 0 GPRESSURE: 40300 0 0 0 0 0 0 0 0 0 PRESSAVG: 40300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40300 0 0 0 0 0 0 0 0 0 ENERGY: 40300 2816.6895 3354.4066 3282.0954 301.2772 -42.3900 -811.0997 0.0000 9638.0348 4286.0789 22825.0927 293.5692 18539.0138 22866.5938 298.8707 LDB: ============= START OF LOAD BALANCING ============== 633.886 LDB: ============== END OF LOAD BALANCING =============== 633.886 LDB: =============== DONE WITH MIGRATION ================ 633.886 PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 ENERGY: 40400 2810.3966 3290.4252 3247.0623 316.6108 -41.5316 -758.4218 0.0000 9610.2014 4348.3976 22823.1406 297.8377 18474.7429 22862.5595 298.3891 PRESSURE: 40500 0 0 0 0 0 0 0 0 0 GPRESSURE: 40500 0 0 0 0 0 0 0 0 0 PRESSAVG: 40500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40500 0 0 0 0 0 0 0 0 0 ENERGY: 40500 2813.2495 3286.7639 3276.4077 310.1072 -42.0353 -794.8650 0.0000 9612.2009 4415.8049 22877.6339 302.4546 18461.8290 22917.3906 300.9703 PRESSURE: 40600 0 0 0 0 0 0 0 0 0 GPRESSURE: 40600 0 0 0 0 0 0 0 0 0 PRESSAVG: 40600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40600 0 0 0 0 0 0 0 0 0 ENERGY: 40600 2803.5976 3257.0310 3283.6858 303.6656 -42.4630 -786.9072 0.0000 9616.8944 4432.3406 22867.8449 303.5872 18435.5043 22908.6180 300.9158 PRESSURE: 40700 0 0 0 0 0 0 0 0 0 GPRESSURE: 40700 0 0 0 0 0 0 0 0 0 PRESSAVG: 40700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40700 0 0 0 0 0 0 0 0 0 ENERGY: 40700 2885.8662 3312.9747 3267.6574 302.9734 -41.6896 -822.8613 0.0000 9616.8407 4359.5567 22881.3180 298.6020 18521.7613 22923.0478 300.2194 PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 PRESSAVG: 40800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40800 0 0 0 0 0 0 0 0 0 ENERGY: 40800 2840.7427 3273.6442 3254.7575 297.6109 -41.5434 -798.0533 0.0000 9590.9842 4388.9484 22807.0912 300.6151 18418.1428 22847.0364 299.2865 PRESSURE: 40900 0 0 0 0 0 0 0 0 0 GPRESSURE: 40900 0 0 0 0 0 0 0 0 0 PRESSAVG: 40900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40900 0 0 0 0 0 0 0 0 0 ENERGY: 40900 2849.1598 3272.4685 3258.2824 301.2711 -41.2942 -731.3881 0.0000 9580.6322 4325.9393 22815.0710 296.2994 18489.1316 22856.0275 300.5476 PRESSURE: 41000 0 0 0 0 0 0 0 0 0 GPRESSURE: 41000 0 0 0 0 0 0 0 0 0 PRESSAVG: 41000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41000 0 0 0 0 0 0 0 0 0 TIMING: 41000 CPU: 639.91, 0.0167254/step Wall: 643.949, 0.0168346/step, 0.752879 hours remaining, 84.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 2846.8849 3300.9150 3321.0365 301.1676 -42.2243 -808.7033 0.0000 9580.6943 4351.3930 22851.1637 298.0428 18499.7707 22886.9005 298.6121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 0 0 0 0 0 0 0 0 0 GPRESSURE: 41100 0 0 0 0 0 0 0 0 0 PRESSAVG: 41100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41100 0 0 0 0 0 0 0 0 0 ENERGY: 41100 2840.5859 3259.6700 3282.4282 307.4144 -42.6973 -814.8593 0.0000 9593.9658 4391.1233 22817.6311 300.7641 18426.5077 22856.1607 299.8051 PRESSURE: 41200 0 0 0 0 0 0 0 0 0 GPRESSURE: 41200 0 0 0 0 0 0 0 0 0 PRESSAVG: 41200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41200 0 0 0 0 0 0 0 0 0 ENERGY: 41200 2781.6468 3280.6771 3266.7572 300.6337 -42.1701 -725.9575 0.0000 9604.5731 4433.7684 22899.9288 303.6850 18466.1604 22937.5910 301.1124 PRESSURE: 41300 0 0 0 0 0 0 0 0 0 GPRESSURE: 41300 0 0 0 0 0 0 0 0 0 PRESSAVG: 41300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41300 0 0 0 0 0 0 0 0 0 ENERGY: 41300 2937.7584 3306.8227 3299.6313 303.5777 -42.2517 -871.7599 0.0000 9628.5853 4350.9160 22913.2798 298.0101 18562.3638 22954.1836 300.9804 PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 PRESSAVG: 41400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41400 0 0 0 0 0 0 0 0 0 ENERGY: 41400 2857.5282 3306.3603 3310.9194 330.5506 -42.3877 -850.4621 0.0000 9609.7189 4421.3209 22943.5485 302.8324 18522.2276 22979.7499 303.1476 PRESSURE: 41500 0 0 0 0 0 0 0 0 0 GPRESSURE: 41500 0 0 0 0 0 0 0 0 0 PRESSAVG: 41500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41500 0 0 0 0 0 0 0 0 0 ENERGY: 41500 2864.9591 3311.8170 3285.6918 309.6048 -40.7969 -838.3171 0.0000 9592.1473 4397.3190 22882.4249 301.1885 18485.1059 22924.3276 302.0716 PRESSURE: 41600 0 0 0 0 0 0 0 0 0 GPRESSURE: 41600 0 0 0 0 0 0 0 0 0 PRESSAVG: 41600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41600 0 0 0 0 0 0 0 0 0 ENERGY: 41600 2834.1487 3336.1099 3305.4508 310.6571 -41.9059 -797.6969 0.0000 9606.6887 4377.5916 22931.0439 299.8373 18553.4524 22971.4847 301.2444 PRESSURE: 41700 0 0 0 0 0 0 0 0 0 GPRESSURE: 41700 0 0 0 0 0 0 0 0 0 PRESSAVG: 41700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41700 0 0 0 0 0 0 0 0 0 ENERGY: 41700 2833.8479 3348.9231 3261.3393 290.0982 -43.4876 -883.6918 0.0000 9637.0075 4387.9833 22832.0200 300.5490 18444.0367 22874.0399 300.3384 PRESSURE: 41800 0 0 0 0 0 0 0 0 0 GPRESSURE: 41800 0 0 0 0 0 0 0 0 0 PRESSAVG: 41800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41800 0 0 0 0 0 0 0 0 0 ENERGY: 41800 2897.5430 3308.4708 3248.2602 314.8725 -41.8834 -794.6173 0.0000 9651.1840 4305.1653 22888.9950 294.8765 18583.8298 22923.9961 299.3115 PRESSURE: 41900 0 0 0 0 0 0 0 0 0 GPRESSURE: 41900 0 0 0 0 0 0 0 0 0 PRESSAVG: 41900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41900 0 0 0 0 0 0 0 0 0 ENERGY: 41900 2883.2869 3223.4878 3279.0103 317.5124 -40.7700 -881.9824 0.0000 9645.3733 4381.6515 22807.5697 300.1153 18425.9182 22853.7162 299.9136 PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 PRESSAVG: 42000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42000 0 0 0 0 0 0 0 0 0 TIMING: 42000 CPU: 654.54, 0.0146297/step Wall: 658.668, 0.0147189/step, 0.654172 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 2871.0878 3257.6634 3267.0992 317.8773 -43.4462 -865.8663 0.0000 9649.0279 4331.4880 22784.9311 296.6795 18453.4431 22826.3456 298.0601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 0 0 0 0 0 0 0 0 0 GPRESSURE: 42100 0 0 0 0 0 0 0 0 0 PRESSAVG: 42100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42100 0 0 0 0 0 0 0 0 0 ENERGY: 42100 2866.9357 3329.8459 3267.3073 305.3301 -44.5113 -851.7387 0.0000 9615.8921 4268.8953 22757.9565 292.3922 18489.0612 22793.6590 296.0451 PRESSURE: 42200 0 0 0 0 0 0 0 0 0 GPRESSURE: 42200 0 0 0 0 0 0 0 0 0 PRESSAVG: 42200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42200 0 0 0 0 0 0 0 0 0 ENERGY: 42200 2826.1881 3263.5950 3272.0702 309.5157 -43.7055 -816.1473 0.0000 9600.2779 4327.3750 22739.1691 296.3977 18411.7941 22782.3638 295.5191 PRESSURE: 42300 0 0 0 0 0 0 0 0 0 GPRESSURE: 42300 0 0 0 0 0 0 0 0 0 PRESSAVG: 42300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42300 0 0 0 0 0 0 0 0 0 ENERGY: 42300 2823.0053 3293.3071 3286.4224 299.7634 -42.9136 -838.7031 0.0000 9588.3708 4314.4141 22723.6664 295.5100 18409.2523 22770.5172 295.4939 PRESSURE: 42400 0 0 0 0 0 0 0 0 0 GPRESSURE: 42400 0 0 0 0 0 0 0 0 0 PRESSAVG: 42400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42400 0 0 0 0 0 0 0 0 0 ENERGY: 42400 2861.8596 3326.1684 3303.5904 313.9615 -43.0018 -836.3855 0.0000 9554.8627 4290.3633 22771.4186 293.8627 18481.0553 22811.7237 295.6734 PRESSURE: 42500 0 0 0 0 0 0 0 0 0 GPRESSURE: 42500 0 0 0 0 0 0 0 0 0 PRESSAVG: 42500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42500 0 0 0 0 0 0 0 0 0 ENERGY: 42500 2800.2737 3273.4669 3293.1192 305.0049 -41.1314 -807.4723 0.0000 9574.2220 4296.9301 22694.4130 294.3124 18397.4830 22735.1492 298.1000 PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 PRESSAVG: 42600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42600 0 0 0 0 0 0 0 0 0 ENERGY: 42600 2832.3497 3282.2294 3285.5490 302.3710 -40.9135 -822.4014 0.0000 9612.5999 4389.3964 22841.1804 300.6458 18451.7840 22882.0927 298.2636 PRESSURE: 42700 0 0 0 0 0 0 0 0 0 GPRESSURE: 42700 0 0 0 0 0 0 0 0 0 PRESSAVG: 42700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42700 0 0 0 0 0 0 0 0 0 ENERGY: 42700 2857.9501 3330.5014 3273.6667 310.6110 -41.6457 -896.1905 0.0000 9644.0221 4346.3458 22825.2608 297.6971 18478.9150 22863.0444 298.0882 PRESSURE: 42800 0 0 0 0 0 0 0 0 0 GPRESSURE: 42800 0 0 0 0 0 0 0 0 0 PRESSAVG: 42800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42800 0 0 0 0 0 0 0 0 0 ENERGY: 42800 2792.4333 3287.6337 3305.1650 310.2649 -42.7340 -796.2364 0.0000 9638.8423 4311.3990 22806.7679 295.3035 18495.3689 22844.0232 297.0710 PRESSURE: 42900 0 0 0 0 0 0 0 0 0 GPRESSURE: 42900 0 0 0 0 0 0 0 0 0 PRESSAVG: 42900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42900 0 0 0 0 0 0 0 0 0 ENERGY: 42900 2875.8743 3340.2361 3265.3100 309.2576 -42.2533 -838.6921 0.0000 9614.1778 4243.6521 22767.5625 290.6632 18523.9104 22807.0346 297.4913 PRESSURE: 43000 0 0 0 0 0 0 0 0 0 GPRESSURE: 43000 0 0 0 0 0 0 0 0 0 PRESSAVG: 43000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43000 0 0 0 0 0 0 0 0 0 TIMING: 43000 CPU: 669.438, 0.0148983/step Wall: 673.66, 0.0149917/step, 0.662133 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 2828.9561 3281.5702 3271.4639 325.3090 -42.6004 -791.4816 0.0000 9567.5960 4324.7036 22765.5167 296.2148 18440.8131 22805.0636 296.4985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 0 0 0 0 0 0 0 0 0 GPRESSURE: 43100 0 0 0 0 0 0 0 0 0 PRESSAVG: 43100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43100 0 0 0 0 0 0 0 0 0 ENERGY: 43100 2818.8066 3300.1031 3267.8624 314.7432 -43.7580 -794.3442 0.0000 9574.6872 4305.5525 22743.6529 294.9030 18438.1003 22785.3285 295.9771 PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 PRESSAVG: 43200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43200 0 0 0 0 0 0 0 0 0 ENERGY: 43200 2821.8283 3322.4806 3310.4704 310.3927 -43.3530 -848.6983 0.0000 9587.2335 4346.4165 22806.7707 297.7020 18460.3542 22843.8580 298.0514 PRESSURE: 43300 0 0 0 0 0 0 0 0 0 GPRESSURE: 43300 0 0 0 0 0 0 0 0 0 PRESSAVG: 43300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43300 0 0 0 0 0 0 0 0 0 ENERGY: 43300 2849.5043 3347.8303 3249.9691 299.4236 -43.2184 -857.0949 0.0000 9568.9704 4339.7567 22755.1411 297.2458 18415.3844 22797.9584 297.5726 PRESSURE: 43400 0 0 0 0 0 0 0 0 0 GPRESSURE: 43400 0 0 0 0 0 0 0 0 0 PRESSAVG: 43400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43400 0 0 0 0 0 0 0 0 0 ENERGY: 43400 2802.3920 3295.4681 3241.4415 291.7080 -43.0235 -815.7423 0.0000 9578.4758 4386.2758 22736.9953 300.4321 18350.7195 22780.7744 296.3743 PRESSURE: 43500 0 0 0 0 0 0 0 0 0 GPRESSURE: 43500 0 0 0 0 0 0 0 0 0 PRESSAVG: 43500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43500 0 0 0 0 0 0 0 0 0 ENERGY: 43500 2859.9647 3264.9559 3264.2219 298.8655 -43.2787 -773.6558 0.0000 9604.8128 4284.1876 22760.0739 293.4397 18475.8863 22796.4957 296.4645 PRESSURE: 43600 0 0 0 0 0 0 0 0 0 GPRESSURE: 43600 0 0 0 0 0 0 0 0 0 PRESSAVG: 43600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43600 0 0 0 0 0 0 0 0 0 ENERGY: 43600 2826.7379 3280.8161 3266.8567 312.3641 -42.0891 -863.8493 0.0000 9617.3713 4319.1277 22717.3354 295.8328 18398.2077 22761.0989 296.3485 PRESSURE: 43700 0 0 0 0 0 0 0 0 0 GPRESSURE: 43700 0 0 0 0 0 0 0 0 0 PRESSAVG: 43700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43700 0 0 0 0 0 0 0 0 0 ENERGY: 43700 2788.6912 3297.8541 3267.6198 301.4222 -40.9318 -789.8246 0.0000 9624.7867 4256.4996 22706.1174 291.5432 18449.6177 22739.0858 293.7492 PRESSURE: 43800 0 0 0 0 0 0 0 0 0 GPRESSURE: 43800 0 0 0 0 0 0 0 0 0 PRESSAVG: 43800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43800 0 0 0 0 0 0 0 0 0 ENERGY: 43800 2766.7828 3287.9719 3266.0551 322.6177 -42.6375 -763.0286 0.0000 9612.7227 4322.7894 22773.2734 296.0836 18450.4840 22810.9025 296.7041 PRESSURE: 43900 0 0 0 0 0 0 0 0 0 GPRESSURE: 43900 0 0 0 0 0 0 0 0 0 PRESSAVG: 43900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43900 0 0 0 0 0 0 0 0 0 ENERGY: 43900 2742.2883 3273.6203 3248.9557 302.0123 -43.0406 -827.8820 0.0000 9641.3889 4385.4796 22722.8224 300.3775 18337.3428 22766.5243 295.8379 PRESSURE: 44000 0 0 0 0 0 0 0 0 0 GPRESSURE: 44000 0 0 0 0 0 0 0 0 0 PRESSAVG: 44000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44000 0 0 0 0 0 0 0 0 0 TIMING: 44000 CPU: 684.294, 0.0148556/step Wall: 688.61, 0.0149504/step, 0.656157 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 2786.1574 3337.4027 3253.6121 313.6842 -43.3866 -842.9964 0.0000 9632.7337 4311.0460 22748.2531 295.2793 18437.2071 22786.8141 295.5757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 0 0 0 0 0 0 0 0 0 GPRESSURE: 44100 0 0 0 0 0 0 0 0 0 PRESSAVG: 44100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44100 0 0 0 0 0 0 0 0 0 ENERGY: 44100 2803.1382 3276.8550 3257.6042 304.9245 -42.3460 -783.8187 0.0000 9625.4429 4203.1582 22644.9583 287.8897 18441.8002 22683.7553 295.0770 PRESSURE: 44200 0 0 0 0 0 0 0 0 0 GPRESSURE: 44200 0 0 0 0 0 0 0 0 0 PRESSAVG: 44200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44200 0 0 0 0 0 0 0 0 0 ENERGY: 44200 2804.3326 3308.8724 3264.0001 311.6593 -40.1908 -797.4139 0.0000 9618.5974 4213.8142 22683.6712 288.6195 18469.8570 22724.5221 293.8669 LDB: ============= START OF LOAD BALANCING ============== 693.278 LDB: ============== END OF LOAD BALANCING =============== 693.278 LDB: =============== DONE WITH MIGRATION ================ 693.278 PRESSURE: 44300 0 0 0 0 0 0 0 0 0 GPRESSURE: 44300 0 0 0 0 0 0 0 0 0 PRESSAVG: 44300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44300 0 0 0 0 0 0 0 0 0 ENERGY: 44300 2833.1618 3271.5647 3277.7043 299.3459 -41.5472 -844.0386 0.0000 9627.0606 4334.3282 22757.5797 296.8740 18423.2515 22797.8037 293.4823 LDB: ============= START OF LOAD BALANCING ============== 694.752 LDB: ============== END OF LOAD BALANCING =============== 694.752 LDB: =============== DONE WITH MIGRATION ================ 694.752 PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 PRESSAVG: 44400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44400 0 0 0 0 0 0 0 0 0 ENERGY: 44400 2759.0813 3332.4907 3242.3384 316.0634 -41.3729 -801.7547 0.0000 9636.0426 4318.6726 22761.5613 295.8017 18442.8887 22799.8513 297.7244 PRESSURE: 44500 0 0 0 0 0 0 0 0 0 GPRESSURE: 44500 0 0 0 0 0 0 0 0 0 PRESSAVG: 44500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44500 0 0 0 0 0 0 0 0 0 ENERGY: 44500 2839.9720 3283.2207 3244.6276 308.9632 -42.0420 -805.2619 0.0000 9629.9812 4312.4884 22771.9492 295.3781 18459.4608 22811.0881 295.9977 PRESSURE: 44600 0 0 0 0 0 0 0 0 0 GPRESSURE: 44600 0 0 0 0 0 0 0 0 0 PRESSAVG: 44600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44600 0 0 0 0 0 0 0 0 0 ENERGY: 44600 2879.7458 3325.4922 3275.5750 287.7775 -42.2764 -852.3744 0.0000 9618.9079 4324.1573 22817.0048 296.1773 18492.8475 22856.9254 296.7945 PRESSURE: 44700 0 0 0 0 0 0 0 0 0 GPRESSURE: 44700 0 0 0 0 0 0 0 0 0 PRESSAVG: 44700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44700 0 0 0 0 0 0 0 0 0 ENERGY: 44700 2816.4207 3257.6087 3282.7933 308.9127 -41.6220 -757.5399 0.0000 9609.9915 4378.2893 22854.8542 299.8850 18476.5649 22899.6097 298.8246 PRESSURE: 44800 0 0 0 0 0 0 0 0 0 GPRESSURE: 44800 0 0 0 0 0 0 0 0 0 PRESSAVG: 44800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44800 0 0 0 0 0 0 0 0 0 ENERGY: 44800 2870.7743 3223.5361 3304.4084 304.1055 -41.7713 -819.2029 0.0000 9626.5539 4321.1278 22789.5318 295.9698 18468.4040 22827.9244 299.3821 PRESSURE: 44900 0 0 0 0 0 0 0 0 0 GPRESSURE: 44900 0 0 0 0 0 0 0 0 0 PRESSAVG: 44900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44900 0 0 0 0 0 0 0 0 0 ENERGY: 44900 2924.8248 3272.6967 3273.5381 306.8580 -41.1609 -868.8012 0.0000 9628.9432 4244.8008 22741.6995 290.7419 18496.8987 22782.6540 297.3341 PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 PRESSAVG: 45000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45000 0 0 0 0 0 0 0 0 0 TIMING: 45000 CPU: 698.898, 0.0146048/step Wall: 703.305, 0.0146951/step, 0.640869 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 2775.5252 3282.8847 3281.5845 294.5363 -40.5719 -781.0599 0.0000 9580.3713 4365.2865 22758.5568 298.9944 18393.2703 22797.6868 297.1939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 0 0 0 0 0 0 0 0 0 GPRESSURE: 45100 0 0 0 0 0 0 0 0 0 PRESSAVG: 45100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45100 0 0 0 0 0 0 0 0 0 ENERGY: 45100 2842.3128 3249.2180 3280.7077 311.6588 -41.2717 -798.9255 0.0000 9589.4804 4401.1147 22834.2952 301.4484 18433.1806 22873.1078 298.9318 PRESSURE: 45200 0 0 0 0 0 0 0 0 0 GPRESSURE: 45200 0 0 0 0 0 0 0 0 0 PRESSAVG: 45200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45200 0 0 0 0 0 0 0 0 0 ENERGY: 45200 2791.9042 3290.4638 3306.2260 315.3911 -42.7309 -774.5865 0.0000 9598.9767 4352.2610 22837.9054 298.1023 18485.6443 22873.1266 299.0199 PRESSURE: 45300 0 0 0 0 0 0 0 0 0 GPRESSURE: 45300 0 0 0 0 0 0 0 0 0 PRESSAVG: 45300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45300 0 0 0 0 0 0 0 0 0 ENERGY: 45300 2839.0769 3288.2166 3304.2330 312.0455 -41.9238 -843.4613 0.0000 9617.2278 4395.9971 22871.4117 301.0979 18475.4146 22911.4653 300.7398 PRESSURE: 45400 0 0 0 0 0 0 0 0 0 GPRESSURE: 45400 0 0 0 0 0 0 0 0 0 PRESSAVG: 45400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45400 0 0 0 0 0 0 0 0 0 ENERGY: 45400 2842.2351 3280.5864 3248.8622 321.0003 -42.9956 -839.3359 0.0000 9596.3089 4436.7058 22843.3672 303.8862 18406.6614 22889.5085 299.9028 PRESSURE: 45500 0 0 0 0 0 0 0 0 0 GPRESSURE: 45500 0 0 0 0 0 0 0 0 0 PRESSAVG: 45500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45500 0 0 0 0 0 0 0 0 0 ENERGY: 45500 2837.4496 3291.3487 3298.7251 296.7049 -42.6880 -832.5596 0.0000 9614.3397 4434.7970 22898.1174 303.7555 18463.3204 22937.2985 302.4873 PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 PRESSAVG: 45600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45600 0 0 0 0 0 0 0 0 0 ENERGY: 45600 2829.5882 3358.9904 3247.2471 294.4226 -43.2681 -831.4172 0.0000 9604.5823 4419.8308 22879.9762 302.7304 18460.1455 22920.7717 301.6610 PRESSURE: 45700 0 0 0 0 0 0 0 0 0 GPRESSURE: 45700 0 0 0 0 0 0 0 0 0 PRESSAVG: 45700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45700 0 0 0 0 0 0 0 0 0 ENERGY: 45700 2834.3382 3350.8049 3253.7193 309.1246 -43.1908 -823.6532 0.0000 9580.0541 4408.9561 22870.1532 301.9855 18461.1971 22905.5346 300.7990 PRESSURE: 45800 0 0 0 0 0 0 0 0 0 GPRESSURE: 45800 0 0 0 0 0 0 0 0 0 PRESSAVG: 45800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45800 0 0 0 0 0 0 0 0 0 ENERGY: 45800 2897.6566 3303.1414 3273.2461 295.8666 -42.3731 -850.6263 0.0000 9619.2270 4287.7132 22783.8515 293.6812 18496.1383 22826.2183 299.7180 PRESSURE: 45900 0 0 0 0 0 0 0 0 0 GPRESSURE: 45900 0 0 0 0 0 0 0 0 0 PRESSAVG: 45900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45900 0 0 0 0 0 0 0 0 0 ENERGY: 45900 2847.2909 3258.3429 3231.0652 324.0686 -42.9209 -792.8364 0.0000 9603.7613 4401.9727 22830.7442 301.5072 18428.7715 22871.7542 298.7610 PRESSURE: 46000 0 0 0 0 0 0 0 0 0 GPRESSURE: 46000 0 0 0 0 0 0 0 0 0 PRESSAVG: 46000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46000 0 0 0 0 0 0 0 0 0 TIMING: 46000 CPU: 713.741, 0.0148431/step Wall: 718.236, 0.0149306/step, 0.646991 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 2775.6070 3324.1552 3250.5970 284.7561 -41.6870 -779.1534 0.0000 9605.4789 4397.8992 22817.6530 301.2282 18419.7539 22858.6553 299.1565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 0 0 0 0 0 0 0 0 0 GPRESSURE: 46100 0 0 0 0 0 0 0 0 0 PRESSAVG: 46100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46100 0 0 0 0 0 0 0 0 0 ENERGY: 46100 2741.7903 3293.0820 3263.0155 296.0882 -44.4326 -732.9005 0.0000 9618.1456 4340.6752 22775.4637 297.3087 18434.7885 22806.2238 299.2450 PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 PRESSAVG: 46200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46200 0 0 0 0 0 0 0 0 0 ENERGY: 46200 2826.1689 3325.5835 3263.6710 320.8020 -42.9537 -855.3394 0.0000 9610.0276 4307.5724 22755.5323 295.0414 18447.9599 22797.8125 296.9884 PRESSURE: 46300 0 0 0 0 0 0 0 0 0 GPRESSURE: 46300 0 0 0 0 0 0 0 0 0 PRESSAVG: 46300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46300 0 0 0 0 0 0 0 0 0 ENERGY: 46300 2860.2869 3263.7757 3270.7387 307.7939 -43.1066 -809.8408 0.0000 9603.7541 4406.0619 22859.4639 301.7873 18453.4019 22893.6558 298.6900 PRESSURE: 46400 0 0 0 0 0 0 0 0 0 GPRESSURE: 46400 0 0 0 0 0 0 0 0 0 PRESSAVG: 46400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46400 0 0 0 0 0 0 0 0 0 ENERGY: 46400 2839.6518 3282.9233 3281.0991 297.2386 -42.8375 -806.9695 0.0000 9611.2965 4381.1341 22843.5364 300.0799 18462.4023 22880.2253 300.6677 PRESSURE: 46500 0 0 0 0 0 0 0 0 0 GPRESSURE: 46500 0 0 0 0 0 0 0 0 0 PRESSAVG: 46500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46500 0 0 0 0 0 0 0 0 0 ENERGY: 46500 2817.8550 3343.7365 3245.4765 307.4352 -42.5862 -795.0554 0.0000 9602.2361 4411.4335 22890.5312 302.1552 18479.0976 22929.4794 300.6812 PRESSURE: 46600 0 0 0 0 0 0 0 0 0 GPRESSURE: 46600 0 0 0 0 0 0 0 0 0 PRESSAVG: 46600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46600 0 0 0 0 0 0 0 0 0 ENERGY: 46600 2856.6579 3385.1307 3244.6815 311.0368 -41.9830 -786.8309 0.0000 9619.6468 4278.7171 22867.0568 293.0650 18588.3397 22903.9061 299.8504 PRESSURE: 46700 0 0 0 0 0 0 0 0 0 GPRESSURE: 46700 0 0 0 0 0 0 0 0 0 PRESSAVG: 46700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46700 0 0 0 0 0 0 0 0 0 ENERGY: 46700 2790.1875 3323.2412 3283.1091 290.2834 -42.7129 -804.5098 0.0000 9599.8100 4377.4709 22816.8794 299.8290 18439.4085 22859.1507 298.2906 PRESSURE: 46800 0 0 0 0 0 0 0 0 0 GPRESSURE: 46800 0 0 0 0 0 0 0 0 0 PRESSAVG: 46800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46800 0 0 0 0 0 0 0 0 0 ENERGY: 46800 2779.4996 3328.3869 3305.1660 303.3318 -43.4856 -833.9067 0.0000 9597.2925 4353.7604 22790.0450 298.2050 18436.2846 22827.1382 298.4713 PRESSURE: 46900 0 0 0 0 0 0 0 0 0 GPRESSURE: 46900 0 0 0 0 0 0 0 0 0 PRESSAVG: 46900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46900 0 0 0 0 0 0 0 0 0 ENERGY: 46900 2822.4745 3265.9674 3244.5361 302.3187 -44.3101 -811.8345 0.0000 9591.1267 4363.6234 22733.9021 298.8805 18370.2787 22774.6938 296.0935 PRESSURE: 47000 0 0 0 0 0 0 0 0 0 GPRESSURE: 47000 0 0 0 0 0 0 0 0 0 PRESSAVG: 47000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47000 0 0 0 0 0 0 0 0 0 TIMING: 47000 CPU: 728.947, 0.0152051/step Wall: 733.538, 0.015302/step, 0.658835 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 2810.8442 3273.7199 3293.2611 304.1709 -41.7707 -811.0537 0.0000 9586.2068 4341.3070 22756.6854 297.3520 18415.3784 22799.4424 296.4792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 0 0 0 0 0 0 0 0 0 GPRESSURE: 47100 0 0 0 0 0 0 0 0 0 PRESSAVG: 47100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47100 0 0 0 0 0 0 0 0 0 ENERGY: 47100 2820.3730 3275.3010 3257.5226 317.2808 -42.3525 -826.6991 0.0000 9584.9914 4356.3183 22742.7355 298.3802 18386.4172 22783.1436 297.3193 PRESSURE: 47200 0 0 0 0 0 0 0 0 0 GPRESSURE: 47200 0 0 0 0 0 0 0 0 0 PRESSAVG: 47200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47200 0 0 0 0 0 0 0 0 0 ENERGY: 47200 2782.7415 3287.0483 3270.5109 301.1960 -42.6122 -842.6166 0.0000 9587.2857 4356.0950 22699.6486 298.3649 18343.5536 22737.6323 297.9832 PRESSURE: 47300 0 0 0 0 0 0 0 0 0 GPRESSURE: 47300 0 0 0 0 0 0 0 0 0 PRESSAVG: 47300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47300 0 0 0 0 0 0 0 0 0 ENERGY: 47300 2810.4667 3285.8346 3277.6729 293.1995 -44.2605 -793.1628 0.0000 9593.3960 4335.9048 22759.0512 296.9820 18423.1464 22800.3534 295.9824 PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 PRESSAVG: 47400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47400 0 0 0 0 0 0 0 0 0 ENERGY: 47400 2810.1584 3328.6112 3312.2473 322.4718 -44.5650 -838.6098 0.0000 9589.2260 4288.3799 22767.9199 293.7268 18479.5400 22801.4801 297.1790 PRESSURE: 47500 0 0 0 0 0 0 0 0 0 GPRESSURE: 47500 0 0 0 0 0 0 0 0 0 PRESSAVG: 47500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47500 0 0 0 0 0 0 0 0 0 ENERGY: 47500 2850.0472 3323.5955 3261.2024 312.9400 -42.8160 -826.6352 0.0000 9576.7015 4333.4093 22788.4447 296.8110 18455.0354 22824.5157 297.6892 PRESSURE: 47600 0 0 0 0 0 0 0 0 0 GPRESSURE: 47600 0 0 0 0 0 0 0 0 0 PRESSAVG: 47600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47600 0 0 0 0 0 0 0 0 0 ENERGY: 47600 2873.9435 3267.3749 3273.4701 309.1305 -42.5197 -837.8787 0.0000 9585.2784 4279.0422 22707.8412 293.0872 18428.7989 22743.6708 296.8083 PRESSURE: 47700 0 0 0 0 0 0 0 0 0 GPRESSURE: 47700 0 0 0 0 0 0 0 0 0 PRESSAVG: 47700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47700 0 0 0 0 0 0 0 0 0 ENERGY: 47700 2860.0976 3246.4370 3263.8674 298.3241 -41.9961 -769.0093 0.0000 9578.2424 4266.2433 22702.2064 292.2106 18435.9631 22735.9035 294.8506 PRESSURE: 47800 0 0 0 0 0 0 0 0 0 GPRESSURE: 47800 0 0 0 0 0 0 0 0 0 PRESSAVG: 47800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47800 0 0 0 0 0 0 0 0 0 ENERGY: 47800 2800.0481 3280.8982 3262.0178 307.6651 -43.0550 -823.0404 0.0000 9589.0193 4332.9527 22706.5057 296.7798 18373.5530 22746.0158 295.4722 PRESSURE: 47900 0 0 0 0 0 0 0 0 0 GPRESSURE: 47900 0 0 0 0 0 0 0 0 0 PRESSAVG: 47900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47900 0 0 0 0 0 0 0 0 0 ENERGY: 47900 2756.0145 3303.5005 3270.4592 280.1429 -42.6951 -791.9152 0.0000 9602.4917 4401.5946 22779.5932 301.4813 18377.9986 22813.5795 296.6681 PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 PRESSAVG: 48000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48000 0 0 0 0 0 0 0 0 0 TIMING: 48000 CPU: 745.1, 0.0161534/step Wall: 749.801, 0.0162633/step, 0.695708 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 2826.1066 3278.6028 3260.5407 294.4347 -40.8346 -799.4931 0.0000 9618.4053 4368.6072 22806.3697 299.2219 18437.7625 22848.3374 298.3425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 0 0 0 0 0 0 0 0 0 GPRESSURE: 48100 0 0 0 0 0 0 0 0 0 PRESSAVG: 48100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48100 0 0 0 0 0 0 0 0 0 ENERGY: 48100 2807.1365 3296.6704 3255.2238 311.8033 -42.2410 -828.6605 0.0000 9617.9484 4373.0586 22790.9395 299.5268 18417.8810 22833.2278 297.3153 PRESSURE: 48200 0 0 0 0 0 0 0 0 0 GPRESSURE: 48200 0 0 0 0 0 0 0 0 0 PRESSAVG: 48200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48200 0 0 0 0 0 0 0 0 0 ENERGY: 48200 2798.2707 3280.4841 3230.6678 303.4801 -44.2628 -780.6967 0.0000 9593.0840 4374.3811 22755.4083 299.6174 18381.0272 22799.3589 300.1730 LDB: ============= START OF LOAD BALANCING ============== 754.554 LDB: ============== END OF LOAD BALANCING =============== 754.554 LDB: =============== DONE WITH MIGRATION ================ 754.554 PRESSURE: 48300 0 0 0 0 0 0 0 0 0 GPRESSURE: 48300 0 0 0 0 0 0 0 0 0 PRESSAVG: 48300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48300 0 0 0 0 0 0 0 0 0 ENERGY: 48300 2821.3228 3314.0807 3263.1816 306.3833 -43.1520 -814.8422 0.0000 9586.1887 4364.6598 22797.8228 298.9515 18433.1630 22833.6830 296.9013 LDB: ============= START OF LOAD BALANCING ============== 756.146 LDB: ============== END OF LOAD BALANCING =============== 756.146 LDB: =============== DONE WITH MIGRATION ================ 756.146 PRESSURE: 48400 0 0 0 0 0 0 0 0 0 GPRESSURE: 48400 0 0 0 0 0 0 0 0 0 PRESSAVG: 48400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48400 0 0 0 0 0 0 0 0 0 ENERGY: 48400 2817.3059 3233.3460 3284.5393 317.7706 -42.5276 -773.5204 0.0000 9589.3077 4325.9271 22752.1485 296.2986 18426.2214 22793.0279 297.1612 PRESSURE: 48500 0 0 0 0 0 0 0 0 0 GPRESSURE: 48500 0 0 0 0 0 0 0 0 0 PRESSAVG: 48500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48500 0 0 0 0 0 0 0 0 0 ENERGY: 48500 2808.4317 3318.1964 3266.5514 296.3642 -42.0602 -821.5099 0.0000 9573.1128 4371.0632 22770.1496 299.3901 18399.0864 22811.4272 297.6463 PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 PRESSAVG: 48600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48600 0 0 0 0 0 0 0 0 0 ENERGY: 48600 2804.8242 3296.7191 3314.0040 317.4456 -42.5203 -813.7638 0.0000 9569.8093 4358.9306 22805.4487 298.5591 18446.5182 22841.2993 298.5302 PRESSURE: 48700 0 0 0 0 0 0 0 0 0 GPRESSURE: 48700 0 0 0 0 0 0 0 0 0 PRESSAVG: 48700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48700 0 0 0 0 0 0 0 0 0 ENERGY: 48700 2831.8482 3364.3134 3298.0738 313.4632 -42.6062 -818.9454 0.0000 9560.7104 4376.8980 22883.7553 299.7897 18506.8573 22923.3285 299.5991 PRESSURE: 48800 0 0 0 0 0 0 0 0 0 GPRESSURE: 48800 0 0 0 0 0 0 0 0 0 PRESSAVG: 48800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48800 0 0 0 0 0 0 0 0 0 ENERGY: 48800 2815.9335 3260.8422 3273.0183 306.6903 -42.2325 -790.2949 0.0000 9565.0991 4384.7944 22773.8505 300.3306 18389.0561 22813.2393 301.2774 PRESSURE: 48900 0 0 0 0 0 0 0 0 0 GPRESSURE: 48900 0 0 0 0 0 0 0 0 0 PRESSAVG: 48900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48900 0 0 0 0 0 0 0 0 0 ENERGY: 48900 2843.7638 3285.5543 3257.6656 316.3366 -41.2504 -777.7649 0.0000 9576.9360 4307.9101 22769.1512 295.0645 18461.2411 22808.9315 297.6990 PRESSURE: 49000 0 0 0 0 0 0 0 0 0 GPRESSURE: 49000 0 0 0 0 0 0 0 0 0 PRESSAVG: 49000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49000 0 0 0 0 0 0 0 0 0 TIMING: 49000 CPU: 760.866, 0.015766/step Wall: 765.671, 0.0158697/step, 0.674463 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 2775.9103 3326.6575 3269.3431 297.7743 -42.0408 -763.2018 0.0000 9577.3457 4321.3627 22763.1510 295.9859 18441.7883 22802.4830 297.5971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 0 0 0 0 0 0 0 0 0 GPRESSURE: 49100 0 0 0 0 0 0 0 0 0 PRESSAVG: 49100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49100 0 0 0 0 0 0 0 0 0 ENERGY: 49100 2751.0041 3341.0244 3282.0585 305.3398 -42.2624 -782.0984 0.0000 9570.4793 4349.5160 22775.0614 297.9143 18425.5454 22812.8686 297.6850 PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 PRESSAVG: 49200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49200 0 0 0 0 0 0 0 0 0 ENERGY: 49200 2841.5515 3255.5685 3266.6219 319.6277 -43.0287 -834.6469 0.0000 9589.7670 4354.8308 22750.2918 298.2783 18395.4611 22791.4014 296.2524 PRESSURE: 49300 0 0 0 0 0 0 0 0 0 GPRESSURE: 49300 0 0 0 0 0 0 0 0 0 PRESSAVG: 49300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49300 0 0 0 0 0 0 0 0 0 ENERGY: 49300 2868.8265 3276.2625 3275.4719 309.9498 -43.4323 -841.9461 0.0000 9596.3936 4306.9941 22748.5200 295.0018 18441.5259 22787.6527 297.8196 PRESSURE: 49400 0 0 0 0 0 0 0 0 0 GPRESSURE: 49400 0 0 0 0 0 0 0 0 0 PRESSAVG: 49400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49400 0 0 0 0 0 0 0 0 0 ENERGY: 49400 2781.5871 3271.7907 3277.8645 324.2518 -41.1182 -833.2081 0.0000 9607.2609 4284.1267 22672.5555 293.4355 18388.4288 22711.6524 295.4548 PRESSURE: 49500 0 0 0 0 0 0 0 0 0 GPRESSURE: 49500 0 0 0 0 0 0 0 0 0 PRESSAVG: 49500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49500 0 0 0 0 0 0 0 0 0 ENERGY: 49500 2800.1647 3302.3492 3250.7777 306.7838 -40.0016 -801.0281 0.0000 9597.0294 4211.6825 22627.7576 288.4735 18416.0751 22668.2445 294.2704 PRESSURE: 49600 0 0 0 0 0 0 0 0 0 GPRESSURE: 49600 0 0 0 0 0 0 0 0 0 PRESSAVG: 49600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49600 0 0 0 0 0 0 0 0 0 ENERGY: 49600 2775.8138 3226.8832 3243.0428 313.2956 -39.9286 -718.3175 0.0000 9592.1229 4247.4047 22640.3171 290.9203 18392.9124 22675.7486 292.3765 PRESSURE: 49700 0 0 0 0 0 0 0 0 0 GPRESSURE: 49700 0 0 0 0 0 0 0 0 0 PRESSAVG: 49700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49700 0 0 0 0 0 0 0 0 0 ENERGY: 49700 2846.8351 3171.6540 3233.5066 297.5206 -41.1145 -785.8256 0.0000 9596.7500 4383.8605 22703.1868 300.2666 18319.3263 22742.3254 293.9933 PRESSURE: 49800 0 0 0 0 0 0 0 0 0 GPRESSURE: 49800 0 0 0 0 0 0 0 0 0 PRESSAVG: 49800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49800 0 0 0 0 0 0 0 0 0 ENERGY: 49800 2777.4010 3294.6797 3263.0366 276.8190 -42.4937 -797.4975 0.0000 9589.6421 4308.3382 22669.9253 295.0938 18361.5872 22709.8164 295.6819 PRESSURE: 49900 0 0 0 0 0 0 0 0 0 GPRESSURE: 49900 0 0 0 0 0 0 0 0 0 PRESSAVG: 49900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49900 0 0 0 0 0 0 0 0 0 ENERGY: 49900 2770.5584 3264.1588 3284.0461 302.1384 -41.6203 -763.9077 0.0000 9587.2526 4347.6797 22750.3061 297.7885 18402.6264 22796.8157 295.0139 PRESSURE: 50000 0 0 0 0 0 0 0 0 0 GPRESSURE: 50000 0 0 0 0 0 0 0 0 0 PRESSAVG: 50000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50000 0 0 0 0 0 0 0 0 0 TIMING: 50000 CPU: 776.646, 0.0157797/step Wall: 781.552, 0.0158813/step, 0.670544 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 2832.4408 3313.6980 3275.8415 312.8032 -41.0709 -850.7454 0.0000 9593.5783 4283.3419 22719.8874 293.3817 18436.5455 22757.9060 296.5722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 0 0 0 0 0 0 0 0 0 GPRESSURE: 50100 0 0 0 0 0 0 0 0 0 PRESSAVG: 50100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50100 0 0 0 0 0 0 0 0 0 ENERGY: 50100 2864.0670 3265.2413 3248.6540 342.5056 -40.5676 -803.6956 0.0000 9591.4732 4252.4007 22720.0786 291.2625 18467.6779 22762.9474 296.6864 PRESSURE: 50200 0 0 0 0 0 0 0 0 0 GPRESSURE: 50200 0 0 0 0 0 0 0 0 0 PRESSAVG: 50200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50200 0 0 0 0 0 0 0 0 0 ENERGY: 50200 2839.9612 3301.4326 3273.5354 296.1506 -41.7951 -779.1188 0.0000 9576.4298 4197.8884 22664.4841 287.5287 18466.5958 22700.3879 294.6243 PRESSURE: 50300 0 0 0 0 0 0 0 0 0 GPRESSURE: 50300 0 0 0 0 0 0 0 0 0 PRESSAVG: 50300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50300 0 0 0 0 0 0 0 0 0 ENERGY: 50300 2788.0196 3291.4114 3237.0299 307.6064 -41.1085 -790.6336 0.0000 9592.6033 4302.0624 22686.9908 294.6640 18384.9284 22725.8854 292.8844 PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 PRESSAVG: 50400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50400 0 0 0 0 0 0 0 0 0 ENERGY: 50400 2781.0031 3312.9670 3247.8877 314.0466 -41.2062 -764.9538 0.0000 9605.7489 4317.0654 22772.5586 295.6916 18455.4932 22806.3900 298.1632 PRESSURE: 50500 0 0 0 0 0 0 0 0 0 GPRESSURE: 50500 0 0 0 0 0 0 0 0 0 PRESSAVG: 50500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50500 0 0 0 0 0 0 0 0 0 ENERGY: 50500 2822.4519 3281.5582 3225.2448 309.3777 -41.6180 -806.1909 0.0000 9609.2986 4370.3512 22770.4735 299.3413 18400.1223 22808.4319 297.5212 PRESSURE: 50600 0 0 0 0 0 0 0 0 0 GPRESSURE: 50600 0 0 0 0 0 0 0 0 0 PRESSAVG: 50600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50600 0 0 0 0 0 0 0 0 0 ENERGY: 50600 2815.7761 3322.6736 3237.3215 298.1449 -39.1648 -812.5185 0.0000 9583.2797 4396.2937 22801.8062 301.1182 18405.5125 22837.1182 298.7129 PRESSURE: 50700 0 0 0 0 0 0 0 0 0 GPRESSURE: 50700 0 0 0 0 0 0 0 0 0 PRESSAVG: 50700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50700 0 0 0 0 0 0 0 0 0 ENERGY: 50700 2841.7349 3315.3381 3278.1303 306.6345 -39.4687 -797.2874 0.0000 9565.1881 4346.4617 22816.7314 297.7050 18470.2697 22858.8287 299.8632 PRESSURE: 50800 0 0 0 0 0 0 0 0 0 GPRESSURE: 50800 0 0 0 0 0 0 0 0 0 PRESSAVG: 50800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50800 0 0 0 0 0 0 0 0 0 ENERGY: 50800 2833.2307 3259.3843 3304.8666 289.9345 -40.6711 -763.4019 0.0000 9571.1444 4294.0714 22748.5589 294.1166 18454.4875 22786.4490 298.4757 PRESSURE: 50900 0 0 0 0 0 0 0 0 0 GPRESSURE: 50900 0 0 0 0 0 0 0 0 0 PRESSAVG: 50900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50900 0 0 0 0 0 0 0 0 0 ENERGY: 50900 2769.3364 3320.3627 3265.8995 291.0318 -41.1155 -785.9203 0.0000 9580.4314 4388.3911 22788.4171 300.5770 18400.0260 22829.4227 298.3131 PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 PRESSAVG: 51000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51000 0 0 0 0 0 0 0 0 0 TIMING: 51000 CPU: 791.942, 0.0152965/step Wall: 796.948, 0.015396/step, 0.645776 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 2831.9985 3325.2991 3272.9763 316.6895 -39.9811 -829.0339 0.0000 9597.8233 4407.9765 22883.7483 301.9184 18475.7718 22928.1819 299.6885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 0 0 0 0 0 0 0 0 0 GPRESSURE: 51100 0 0 0 0 0 0 0 0 0 PRESSAVG: 51100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51100 0 0 0 0 0 0 0 0 0 ENERGY: 51100 2825.7941 3323.3987 3258.3910 324.1865 -40.6544 -833.1440 0.0000 9592.9879 4387.7677 22838.7275 300.5343 18450.9597 22879.2470 301.4563 PRESSURE: 51200 0 0 0 0 0 0 0 0 0 GPRESSURE: 51200 0 0 0 0 0 0 0 0 0 PRESSAVG: 51200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51200 0 0 0 0 0 0 0 0 0 ENERGY: 51200 2782.1746 3280.1757 3316.1582 317.5449 -40.0042 -778.7151 0.0000 9571.2778 4400.6741 22849.2861 301.4183 18448.6120 22889.3976 300.6577 PRESSURE: 51300 0 0 0 0 0 0 0 0 0 GPRESSURE: 51300 0 0 0 0 0 0 0 0 0 PRESSAVG: 51300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51300 0 0 0 0 0 0 0 0 0 ENERGY: 51300 2842.3630 3343.1158 3289.7173 298.8610 -40.8546 -837.3325 0.0000 9556.6012 4383.6661 22836.1373 300.2533 18452.4713 22877.5017 300.1626 PRESSURE: 51400 0 0 0 0 0 0 0 0 0 GPRESSURE: 51400 0 0 0 0 0 0 0 0 0 PRESSAVG: 51400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51400 0 0 0 0 0 0 0 0 0 ENERGY: 51400 2865.2602 3334.2128 3250.1856 298.1247 -38.7173 -810.4846 0.0000 9549.6751 4394.4067 22842.6632 300.9890 18448.2565 22882.6139 300.2359 PRESSURE: 51500 0 0 0 0 0 0 0 0 0 GPRESSURE: 51500 0 0 0 0 0 0 0 0 0 PRESSAVG: 51500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51500 0 0 0 0 0 0 0 0 0 ENERGY: 51500 2837.3989 3347.2601 3267.4374 304.7622 -40.3153 -813.1816 0.0000 9555.3232 4381.2646 22839.9495 300.0888 18458.6849 22880.6793 301.1322 PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 PRESSAVG: 51600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51600 0 0 0 0 0 0 0 0 0 ENERGY: 51600 2838.1795 3296.7892 3283.3054 310.9550 -40.0592 -738.4742 0.0000 9588.3332 4377.7366 22916.7654 299.8472 18539.0289 22944.4389 301.5547 PRESSURE: 51700 0 0 0 0 0 0 0 0 0 GPRESSURE: 51700 0 0 0 0 0 0 0 0 0 PRESSAVG: 51700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51700 0 0 0 0 0 0 0 0 0 ENERGY: 51700 2912.8849 3315.7555 3253.0201 279.5125 -39.1207 -893.0577 0.0000 9610.2827 4399.3822 22838.6595 301.3298 18439.2773 22881.0143 300.3452 PRESSURE: 51800 0 0 0 0 0 0 0 0 0 GPRESSURE: 51800 0 0 0 0 0 0 0 0 0 PRESSAVG: 51800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51800 0 0 0 0 0 0 0 0 0 ENERGY: 51800 2892.5534 3256.1428 3272.2420 309.9857 -40.1537 -851.9520 0.0000 9606.9048 4427.1142 22872.8373 303.2292 18445.7231 22918.3838 301.1314 PRESSURE: 51900 0 0 0 0 0 0 0 0 0 GPRESSURE: 51900 0 0 0 0 0 0 0 0 0 PRESSAVG: 51900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51900 0 0 0 0 0 0 0 0 0 ENERGY: 51900 2842.6116 3355.9993 3277.4498 291.2762 -40.4847 -859.3459 0.0000 9617.9680 4399.7027 22885.1769 301.3517 18485.4743 22926.1689 300.0430 PRESSURE: 52000 0 0 0 0 0 0 0 0 0 GPRESSURE: 52000 0 0 0 0 0 0 0 0 0 PRESSAVG: 52000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52000 0 0 0 0 0 0 0 0 0 TIMING: 52000 CPU: 807.056, 0.0151136/step Wall: 812.156, 0.0152078/step, 0.633658 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 2863.1420 3319.6597 3250.6958 294.4532 -39.3519 -813.3732 0.0000 9590.4380 4391.7329 22857.3965 300.8058 18465.6637 22899.3119 302.1792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 0 0 0 0 0 0 0 0 0 GPRESSURE: 52100 0 0 0 0 0 0 0 0 0 PRESSAVG: 52100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52100 0 0 0 0 0 0 0 0 0 ENERGY: 52100 2801.0829 3315.7953 3246.3165 301.5637 -40.6133 -774.5448 0.0000 9563.3800 4419.3839 22832.3644 302.6998 18412.9805 22872.6693 301.5003 PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 PRESSAVG: 52200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52200 0 0 0 0 0 0 0 0 0 ENERGY: 52200 2854.4857 3267.0545 3287.5038 299.3450 -40.0117 -839.0695 0.0000 9571.5820 4400.2604 22801.1502 301.3899 18400.8898 22842.1138 298.9892 LDB: ============= START OF LOAD BALANCING ============== 817.049 LDB: ============== END OF LOAD BALANCING =============== 817.049 LDB: =============== DONE WITH MIGRATION ================ 817.049 PRESSURE: 52300 0 0 0 0 0 0 0 0 0 GPRESSURE: 52300 0 0 0 0 0 0 0 0 0 PRESSAVG: 52300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52300 0 0 0 0 0 0 0 0 0 ENERGY: 52300 2811.0302 3343.0969 3260.8279 307.9372 -40.1011 -838.9978 0.0000 9596.4769 4371.2926 22811.5628 299.4058 18440.2702 22850.8487 298.2988 LDB: ============= START OF LOAD BALANCING ============== 818.628 LDB: ============== END OF LOAD BALANCING =============== 818.628 LDB: =============== DONE WITH MIGRATION ================ 818.628 PRESSURE: 52400 0 0 0 0 0 0 0 0 0 GPRESSURE: 52400 0 0 0 0 0 0 0 0 0 PRESSAVG: 52400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52400 0 0 0 0 0 0 0 0 0 ENERGY: 52400 2838.5440 3301.2887 3226.0455 309.3224 -40.9582 -815.7194 0.0000 9612.0145 4397.1408 22827.6783 301.1763 18430.5375 22871.7657 299.5585 PRESSURE: 52500 0 0 0 0 0 0 0 0 0 GPRESSURE: 52500 0 0 0 0 0 0 0 0 0 PRESSAVG: 52500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52500 0 0 0 0 0 0 0 0 0 ENERGY: 52500 2869.9067 3258.0309 3268.5143 325.0527 -43.0384 -828.2312 0.0000 9612.6815 4384.9076 22847.8241 300.3384 18462.9165 22889.1501 299.2042 PRESSURE: 52600 0 0 0 0 0 0 0 0 0 GPRESSURE: 52600 0 0 0 0 0 0 0 0 0 PRESSAVG: 52600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52600 0 0 0 0 0 0 0 0 0 ENERGY: 52600 2898.8770 3351.8836 3238.8932 299.8706 -40.7566 -825.1569 0.0000 9600.4016 4334.4080 22858.4204 296.8795 18524.0124 22898.6405 299.8958 PRESSURE: 52700 0 0 0 0 0 0 0 0 0 GPRESSURE: 52700 0 0 0 0 0 0 0 0 0 PRESSAVG: 52700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52700 0 0 0 0 0 0 0 0 0 ENERGY: 52700 2831.7258 3347.4532 3263.3119 305.0105 -41.3122 -795.6020 0.0000 9583.2005 4355.0249 22848.8125 298.2916 18493.7876 22885.1669 299.8927 PRESSURE: 52800 0 0 0 0 0 0 0 0 0 GPRESSURE: 52800 0 0 0 0 0 0 0 0 0 PRESSAVG: 52800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52800 0 0 0 0 0 0 0 0 0 ENERGY: 52800 2854.6507 3309.4282 3255.0338 290.4203 -42.4976 -781.1428 0.0000 9589.0986 4355.6568 22830.6479 298.3349 18474.9912 22867.2051 299.8956 PRESSURE: 52900 0 0 0 0 0 0 0 0 0 GPRESSURE: 52900 0 0 0 0 0 0 0 0 0 PRESSAVG: 52900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52900 0 0 0 0 0 0 0 0 0 ENERGY: 52900 2825.3593 3289.4526 3258.1217 307.6259 -42.3620 -787.5074 0.0000 9565.7875 4367.1050 22783.5826 299.1190 18416.4776 22826.4048 298.5302 PRESSURE: 53000 0 0 0 0 0 0 0 0 0 GPRESSURE: 53000 0 0 0 0 0 0 0 0 0 PRESSAVG: 53000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53000 0 0 0 0 0 0 0 0 0 TIMING: 53000 CPU: 822.58, 0.0155242/step Wall: 827.781, 0.0156254/step, 0.646717 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 2867.6196 3290.7456 3253.8887 308.4672 -40.7938 -798.3704 0.0000 9581.6451 4335.7584 22798.9604 296.9719 18463.2020 22842.3063 300.4971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 0 0 0 0 0 0 0 0 0 GPRESSURE: 53100 0 0 0 0 0 0 0 0 0 PRESSAVG: 53100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53100 0 0 0 0 0 0 0 0 0 ENERGY: 53100 2871.3824 3326.7397 3291.4807 296.2245 -41.5328 -841.6178 0.0000 9596.5483 4355.6424 22854.8674 298.3339 18499.2250 22889.2254 299.2394 PRESSURE: 53200 0 0 0 0 0 0 0 0 0 GPRESSURE: 53200 0 0 0 0 0 0 0 0 0 PRESSAVG: 53200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53200 0 0 0 0 0 0 0 0 0 ENERGY: 53200 2827.6969 3268.4897 3263.1439 325.6514 -41.9578 -813.7029 0.0000 9601.8158 4314.9497 22746.0866 295.5467 18431.1369 22788.8714 296.9451 PRESSURE: 53300 0 0 0 0 0 0 0 0 0 GPRESSURE: 53300 0 0 0 0 0 0 0 0 0 PRESSAVG: 53300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53300 0 0 0 0 0 0 0 0 0 ENERGY: 53300 2904.6997 3317.9614 3267.9852 315.5995 -41.1782 -816.8734 0.0000 9596.4204 4337.1410 22881.7556 297.0666 18544.6146 22920.1632 299.2926 PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 PRESSAVG: 53400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53400 0 0 0 0 0 0 0 0 0 ENERGY: 53400 2846.3008 3253.9300 3261.6877 304.7431 -41.3184 -797.5707 0.0000 9579.2719 4432.4077 22839.4521 303.5918 18407.0445 22886.5101 301.3777 PRESSURE: 53500 0 0 0 0 0 0 0 0 0 GPRESSURE: 53500 0 0 0 0 0 0 0 0 0 PRESSAVG: 53500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53500 0 0 0 0 0 0 0 0 0 ENERGY: 53500 2854.1985 3325.6612 3248.7618 297.3152 -40.1468 -788.3083 0.0000 9594.5172 4392.9635 22884.9625 300.8901 18491.9989 22926.3087 301.9597 PRESSURE: 53600 0 0 0 0 0 0 0 0 0 GPRESSURE: 53600 0 0 0 0 0 0 0 0 0 PRESSAVG: 53600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53600 0 0 0 0 0 0 0 0 0 ENERGY: 53600 2866.5818 3309.4479 3253.9797 296.7261 -41.1965 -805.3236 0.0000 9612.2046 4300.1609 22792.5809 294.5337 18492.4200 22826.6549 299.3705 PRESSURE: 53700 0 0 0 0 0 0 0 0 0 GPRESSURE: 53700 0 0 0 0 0 0 0 0 0 PRESSAVG: 53700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53700 0 0 0 0 0 0 0 0 0 ENERGY: 53700 2846.5576 3317.4125 3262.3450 273.8639 -42.2344 -846.8700 0.0000 9628.3364 4453.1441 22892.5551 305.0121 18439.4110 22935.8939 299.7794 PRESSURE: 53800 0 0 0 0 0 0 0 0 0 GPRESSURE: 53800 0 0 0 0 0 0 0 0 0 PRESSAVG: 53800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53800 0 0 0 0 0 0 0 0 0 ENERGY: 53800 2853.6050 3320.4407 3250.6888 302.8555 -43.0864 -777.2919 0.0000 9662.1097 4358.6017 22927.9231 298.5366 18569.3214 22969.4410 301.2094 PRESSURE: 53900 0 0 0 0 0 0 0 0 0 GPRESSURE: 53900 0 0 0 0 0 0 0 0 0 PRESSAVG: 53900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53900 0 0 0 0 0 0 0 0 0 ENERGY: 53900 2849.3763 3327.0803 3229.6634 315.3217 -42.6890 -793.8178 0.0000 9647.4489 4386.8949 22919.2787 300.4745 18532.3839 22958.3854 302.6341 PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 PRESSAVG: 54000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54000 0 0 0 0 0 0 0 0 0 TIMING: 54000 CPU: 838.169, 0.0155887/step Wall: 843.472, 0.0156906/step, 0.645058 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 2770.5571 3323.6813 3243.3281 308.6511 -41.1973 -786.1777 0.0000 9619.1670 4440.0504 22878.0599 304.1153 18438.0095 22920.2648 301.2850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 0 0 0 0 0 0 0 0 0 GPRESSURE: 54100 0 0 0 0 0 0 0 0 0 PRESSAVG: 54100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54100 0 0 0 0 0 0 0 0 0 ENERGY: 54100 2870.8809 3276.0038 3280.9569 309.4197 -41.5019 -828.4378 0.0000 9604.0212 4372.2778 22843.6206 299.4733 18471.3428 22882.2001 300.3149 PRESSURE: 54200 0 0 0 0 0 0 0 0 0 GPRESSURE: 54200 0 0 0 0 0 0 0 0 0 PRESSAVG: 54200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54200 0 0 0 0 0 0 0 0 0 ENERGY: 54200 2842.8348 3270.2372 3244.3626 313.4559 -42.2579 -844.5004 0.0000 9613.9087 4366.3887 22764.4295 299.0699 18398.0408 22808.2667 298.4481 PRESSURE: 54300 0 0 0 0 0 0 0 0 0 GPRESSURE: 54300 0 0 0 0 0 0 0 0 0 PRESSAVG: 54300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54300 0 0 0 0 0 0 0 0 0 ENERGY: 54300 2733.4787 3281.4688 3256.9289 304.4176 -39.7650 -828.6652 0.0000 9603.1501 4373.4171 22684.4311 299.5513 18311.0140 22725.8852 294.3599 PRESSURE: 54400 0 0 0 0 0 0 0 0 0 GPRESSURE: 54400 0 0 0 0 0 0 0 0 0 PRESSAVG: 54400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54400 0 0 0 0 0 0 0 0 0 ENERGY: 54400 2894.6917 3312.9865 3293.2868 276.4319 -40.2403 -868.5130 0.0000 9591.3030 4293.9508 22753.8974 294.1084 18459.9466 22790.5566 295.8728 PRESSURE: 54500 0 0 0 0 0 0 0 0 0 GPRESSURE: 54500 0 0 0 0 0 0 0 0 0 PRESSAVG: 54500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54500 0 0 0 0 0 0 0 0 0 ENERGY: 54500 2821.6908 3208.8564 3281.4281 318.7849 -41.6667 -833.2539 0.0000 9567.7900 4378.7954 22702.4250 299.9197 18323.6296 22747.8190 296.1549 PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 PRESSAVG: 54600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54600 0 0 0 0 0 0 0 0 0 ENERGY: 54600 2821.5102 3327.5749 3248.4573 298.3998 -42.6749 -799.2501 0.0000 9576.9079 4291.1821 22722.1072 293.9188 18430.9251 22762.0335 296.7099 PRESSURE: 54700 0 0 0 0 0 0 0 0 0 GPRESSURE: 54700 0 0 0 0 0 0 0 0 0 PRESSAVG: 54700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54700 0 0 0 0 0 0 0 0 0 ENERGY: 54700 2859.6729 3272.9590 3221.0670 290.8817 -41.7627 -815.3054 0.0000 9581.2023 4314.4181 22683.1328 295.5103 18368.7147 22716.8807 296.5104 PRESSURE: 54800 0 0 0 0 0 0 0 0 0 GPRESSURE: 54800 0 0 0 0 0 0 0 0 0 PRESSAVG: 54800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54800 0 0 0 0 0 0 0 0 0 ENERGY: 54800 2876.5928 3273.2151 3232.4788 304.8560 -40.6210 -797.8834 0.0000 9563.6778 4295.0075 22707.3236 294.1808 18412.3161 22745.8959 295.2606 PRESSURE: 54900 0 0 0 0 0 0 0 0 0 GPRESSURE: 54900 0 0 0 0 0 0 0 0 0 PRESSAVG: 54900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54900 0 0 0 0 0 0 0 0 0 ENERGY: 54900 2815.7634 3328.2278 3257.3903 304.2155 -41.8477 -857.0533 0.0000 9601.0212 4343.8867 22751.6039 297.5287 18407.7172 22798.8499 295.8892 PRESSURE: 55000 0 0 0 0 0 0 0 0 0 GPRESSURE: 55000 0 0 0 0 0 0 0 0 0 PRESSAVG: 55000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55000 0 0 0 0 0 0 0 0 0 TIMING: 55000 CPU: 853.448, 0.0152793/step Wall: 858.847, 0.0153755/step, 0.627835 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 2828.9947 3265.2565 3283.5318 311.6575 -41.4201 -796.4516 0.0000 9593.5715 4385.5696 22830.7098 300.3837 18445.1402 22873.8555 298.4681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55100 0 0 0 0 0 0 0 0 0 GPRESSURE: 55100 0 0 0 0 0 0 0 0 0 PRESSAVG: 55100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55100 0 0 0 0 0 0 0 0 0 ENERGY: 55100 2886.8517 3365.6639 3275.7248 321.5919 -39.0558 -929.3719 0.0000 9619.3988 4307.8886 22808.6920 295.0630 18500.8034 22856.0178 299.6538 PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 PRESSAVG: 55200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55200 0 0 0 0 0 0 0 0 0 ENERGY: 55200 2904.2162 3309.4816 3236.9533 302.8434 -37.9783 -832.6697 0.0000 9611.1331 4379.9970 22873.9766 300.0020 18493.9796 22914.0517 299.6983 PRESSURE: 55300 0 0 0 0 0 0 0 0 0 GPRESSURE: 55300 0 0 0 0 0 0 0 0 0 PRESSAVG: 55300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55300 0 0 0 0 0 0 0 0 0 ENERGY: 55300 2856.9721 3280.9655 3264.6321 311.0032 -41.6159 -810.9500 0.0000 9592.4634 4451.6269 22905.0974 304.9082 18453.4704 22946.9175 301.3666 PRESSURE: 55400 0 0 0 0 0 0 0 0 0 GPRESSURE: 55400 0 0 0 0 0 0 0 0 0 PRESSAVG: 55400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55400 0 0 0 0 0 0 0 0 0 ENERGY: 55400 2812.4736 3321.0004 3257.4486 316.9197 -40.2583 -844.7227 0.0000 9602.3271 4388.6635 22813.8520 300.5956 18425.1885 22857.4387 300.6086 PRESSURE: 55500 0 0 0 0 0 0 0 0 0 GPRESSURE: 55500 0 0 0 0 0 0 0 0 0 PRESSAVG: 55500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55500 0 0 0 0 0 0 0 0 0 ENERGY: 55500 2849.4420 3263.0798 3278.3315 320.7688 -40.7914 -815.0699 0.0000 9591.7285 4298.3112 22745.8004 294.4070 18447.4893 22783.5640 297.7587 PRESSURE: 55600 0 0 0 0 0 0 0 0 0 GPRESSURE: 55600 0 0 0 0 0 0 0 0 0 PRESSAVG: 55600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55600 0 0 0 0 0 0 0 0 0 ENERGY: 55600 2959.2996 3271.2467 3267.7916 312.8864 -40.8030 -893.3100 0.0000 9578.2313 4329.6690 22785.0118 296.5549 18455.3428 22827.9462 297.4073 PRESSURE: 55700 0 0 0 0 0 0 0 0 0 GPRESSURE: 55700 0 0 0 0 0 0 0 0 0 PRESSAVG: 55700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55700 0 0 0 0 0 0 0 0 0 ENERGY: 55700 2860.3379 3296.9257 3269.2554 292.7195 -40.7367 -816.6261 0.0000 9565.9236 4348.8025 22776.6019 297.8654 18427.7994 22818.5440 297.8263 PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 PRESSAVG: 55800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55800 0 0 0 0 0 0 0 0 0 ENERGY: 55800 2842.7272 3384.1343 3242.6979 300.0373 -39.7142 -882.1612 0.0000 9600.0170 4410.6047 22858.3430 302.0984 18447.7384 22899.3165 299.8391 PRESSURE: 55900 0 0 0 0 0 0 0 0 0 GPRESSURE: 55900 0 0 0 0 0 0 0 0 0 PRESSAVG: 55900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55900 0 0 0 0 0 0 0 0 0 ENERGY: 55900 2829.4204 3257.1491 3285.4387 301.5364 -40.5180 -839.5416 0.0000 9624.4010 4320.0196 22737.9055 295.8939 18417.8860 22777.4118 297.5096 PRESSURE: 56000 0 0 0 0 0 0 0 0 0 GPRESSURE: 56000 0 0 0 0 0 0 0 0 0 PRESSAVG: 56000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56000 0 0 0 0 0 0 0 0 0 TIMING: 56000 CPU: 867.918, 0.0144697/step Wall: 873.408, 0.0145602/step, 0.590498 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 2828.9384 3166.4159 3275.0833 286.1747 -38.2801 -810.5764 0.0000 9618.3575 4405.1360 22731.2494 301.7239 18326.1134 22773.8286 296.5762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56100 0 0 0 0 0 0 0 0 0 GPRESSURE: 56100 0 0 0 0 0 0 0 0 0 PRESSAVG: 56100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56100 0 0 0 0 0 0 0 0 0 ENERGY: 56100 2879.0336 3292.4082 3299.7148 304.4640 -39.2957 -885.4563 0.0000 9626.3817 4290.6706 22767.9211 293.8837 18477.2504 22813.3184 295.5628 PRESSURE: 56200 0 0 0 0 0 0 0 0 0 GPRESSURE: 56200 0 0 0 0 0 0 0 0 0 PRESSAVG: 56200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56200 0 0 0 0 0 0 0 0 0 ENERGY: 56200 2886.2870 3233.8004 3230.0920 312.7564 -39.5783 -849.1558 0.0000 9619.3847 4329.3563 22722.9427 296.5334 18393.5864 22763.9493 296.6673 LDB: ============= START OF LOAD BALANCING ============== 878.091 LDB: ============== END OF LOAD BALANCING =============== 878.091 LDB: =============== DONE WITH MIGRATION ================ 878.091 PRESSURE: 56300 0 0 0 0 0 0 0 0 0 GPRESSURE: 56300 0 0 0 0 0 0 0 0 0 PRESSAVG: 56300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56300 0 0 0 0 0 0 0 0 0 ENERGY: 56300 2887.5416 3232.9007 3224.1716 318.8223 -40.0916 -819.5937 0.0000 9608.9658 4319.7573 22732.4739 295.8760 18412.7166 22773.2499 297.5282 LDB: ============= START OF LOAD BALANCING ============== 879.57 LDB: ============== END OF LOAD BALANCING =============== 879.57 LDB: =============== DONE WITH MIGRATION ================ 879.57 PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 PRESSAVG: 56400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56400 0 0 0 0 0 0 0 0 0 ENERGY: 56400 2811.3758 3276.8323 3241.5982 295.5746 -41.8734 -820.8841 0.0000 9615.1140 4316.0130 22693.7504 295.6195 18377.7373 22730.4110 295.7201 PRESSURE: 56500 0 0 0 0 0 0 0 0 0 GPRESSURE: 56500 0 0 0 0 0 0 0 0 0 PRESSAVG: 56500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56500 0 0 0 0 0 0 0 0 0 ENERGY: 56500 2804.6117 3177.2814 3269.5093 300.4700 -40.6450 -839.1155 0.0000 9611.7730 4400.6614 22684.5463 301.4174 18283.8849 22723.9405 295.6298 PRESSURE: 56600 0 0 0 0 0 0 0 0 0 GPRESSURE: 56600 0 0 0 0 0 0 0 0 0 PRESSAVG: 56600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56600 0 0 0 0 0 0 0 0 0 ENERGY: 56600 2889.7869 3263.4598 3243.8457 313.5398 -40.9705 -823.6511 0.0000 9594.9614 4241.5081 22682.4801 290.5164 18440.9720 22716.8501 295.2477 PRESSURE: 56700 0 0 0 0 0 0 0 0 0 GPRESSURE: 56700 0 0 0 0 0 0 0 0 0 PRESSAVG: 56700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56700 0 0 0 0 0 0 0 0 0 ENERGY: 56700 2792.3358 3267.8144 3244.8928 292.8214 -40.7267 -808.5723 0.0000 9579.6321 4373.9262 22702.1237 299.5862 18328.1975 22742.2537 295.5721 PRESSURE: 56800 0 0 0 0 0 0 0 0 0 GPRESSURE: 56800 0 0 0 0 0 0 0 0 0 PRESSAVG: 56800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56800 0 0 0 0 0 0 0 0 0 ENERGY: 56800 2777.0082 3297.2611 3267.5494 303.9067 -40.1180 -827.6894 0.0000 9600.5660 4339.6243 22718.1083 297.2367 18378.4840 22759.0457 296.2116 PRESSURE: 56900 0 0 0 0 0 0 0 0 0 GPRESSURE: 56900 0 0 0 0 0 0 0 0 0 PRESSAVG: 56900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56900 0 0 0 0 0 0 0 0 0 ENERGY: 56900 2763.6374 3243.9068 3250.2564 317.9856 -40.6341 -816.9456 0.0000 9602.0900 4335.6244 22655.9210 296.9628 18320.2966 22694.2897 294.8505 PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 PRESSAVG: 57000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57000 0 0 0 0 0 0 0 0 0 TIMING: 57000 CPU: 882.621, 0.0147035/step Wall: 888.202, 0.0147948/step, 0.595901 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 2843.9428 3301.6388 3259.1305 305.6335 -39.9806 -811.2678 0.0000 9587.2659 4259.7512 22706.1143 291.7659 18446.3631 22746.4685 294.0345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57100 0 0 0 0 0 0 0 0 0 GPRESSURE: 57100 0 0 0 0 0 0 0 0 0 PRESSAVG: 57100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57100 0 0 0 0 0 0 0 0 0 ENERGY: 57100 2875.8481 3242.6218 3246.6517 298.6380 -39.7465 -777.8136 0.0000 9571.0497 4283.3400 22700.5891 293.3816 18417.2491 22742.2057 296.3417 PRESSURE: 57200 0 0 0 0 0 0 0 0 0 GPRESSURE: 57200 0 0 0 0 0 0 0 0 0 PRESSAVG: 57200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57200 0 0 0 0 0 0 0 0 0 ENERGY: 57200 2862.7365 3275.9869 3251.7607 313.2139 -39.7359 -836.8365 0.0000 9588.8614 4289.3550 22705.3420 293.7936 18415.9870 22742.7188 296.1271 PRESSURE: 57300 0 0 0 0 0 0 0 0 0 GPRESSURE: 57300 0 0 0 0 0 0 0 0 0 PRESSAVG: 57300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57300 0 0 0 0 0 0 0 0 0 ENERGY: 57300 2787.7478 3364.2803 3238.2674 303.6157 -39.9239 -778.0465 0.0000 9591.3150 4264.4147 22731.6706 292.0854 18467.2560 22768.6867 294.2694 PRESSURE: 57400 0 0 0 0 0 0 0 0 0 GPRESSURE: 57400 0 0 0 0 0 0 0 0 0 PRESSAVG: 57400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57400 0 0 0 0 0 0 0 0 0 ENERGY: 57400 2868.8739 3291.0062 3244.0180 316.3129 -40.7323 -810.4184 0.0000 9588.0753 4385.2579 22842.3933 300.3623 18457.1354 22882.8809 298.3658 PRESSURE: 57500 0 0 0 0 0 0 0 0 0 GPRESSURE: 57500 0 0 0 0 0 0 0 0 0 PRESSAVG: 57500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57500 0 0 0 0 0 0 0 0 0 ENERGY: 57500 2888.6301 3267.9711 3276.4457 285.2468 -41.7435 -800.3271 0.0000 9583.1941 4371.3434 22830.7607 299.4093 18459.4172 22872.9545 301.0983 PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 PRESSAVG: 57600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57600 0 0 0 0 0 0 0 0 0 ENERGY: 57600 2897.1986 3241.8816 3274.9134 325.7009 -39.2222 -802.2481 0.0000 9554.4355 4426.9107 22879.5704 303.2153 18452.6598 22923.2666 302.2078 PRESSURE: 57700 0 0 0 0 0 0 0 0 0 GPRESSURE: 57700 0 0 0 0 0 0 0 0 0 PRESSAVG: 57700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57700 0 0 0 0 0 0 0 0 0 ENERGY: 57700 2853.2919 3285.6616 3250.9424 311.9194 -41.2916 -778.0012 0.0000 9546.5370 4380.6579 22809.7174 300.0473 18429.0595 22852.8764 299.9729 PRESSURE: 57800 0 0 0 0 0 0 0 0 0 GPRESSURE: 57800 0 0 0 0 0 0 0 0 0 PRESSAVG: 57800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57800 0 0 0 0 0 0 0 0 0 ENERGY: 57800 2843.3417 3311.9157 3265.3621 310.9822 -41.4816 -762.6337 0.0000 9550.1463 4323.3750 22801.0075 296.1238 18477.6326 22841.3849 300.1215 PRESSURE: 57900 0 0 0 0 0 0 0 0 0 GPRESSURE: 57900 0 0 0 0 0 0 0 0 0 PRESSAVG: 57900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57900 0 0 0 0 0 0 0 0 0 ENERGY: 57900 2814.5295 3285.7923 3260.5263 320.1338 -39.6380 -783.4375 0.0000 9563.5596 4372.1009 22793.5668 299.4612 18421.4660 22831.8240 298.0865 PRESSURE: 58000 0 0 0 0 0 0 0 0 0 GPRESSURE: 58000 0 0 0 0 0 0 0 0 0 PRESSAVG: 58000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58000 0 0 0 0 0 0 0 0 0 TIMING: 58000 CPU: 897.159, 0.0145382/step Wall: 902.83, 0.0146274/step, 0.585094 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 2884.5640 3231.3404 3259.1781 304.1945 -40.5885 -829.7520 0.0000 9573.9472 4355.1246 22738.0083 298.2984 18382.8837 22779.8514 296.2510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58100 0 0 0 0 0 0 0 0 0 GPRESSURE: 58100 0 0 0 0 0 0 0 0 0 PRESSAVG: 58100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58100 0 0 0 0 0 0 0 0 0 ENERGY: 58100 2794.1537 3320.0230 3250.2218 309.6221 -39.6682 -822.3827 0.0000 9572.9944 4293.4549 22678.4190 294.0744 18384.9642 22723.9964 295.4086 PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 PRESSAVG: 58200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58200 0 0 0 0 0 0 0 0 0 ENERGY: 58200 2859.3456 3276.5776 3242.5370 314.9866 -39.8802 -842.6502 0.0000 9568.8635 4308.3276 22688.1076 295.0931 18379.7799 22729.5447 297.2678 PRESSURE: 58300 0 0 0 0 0 0 0 0 0 GPRESSURE: 58300 0 0 0 0 0 0 0 0 0 PRESSAVG: 58300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58300 0 0 0 0 0 0 0 0 0 ENERGY: 58300 2806.8226 3293.4651 3220.5427 336.0421 -39.6851 -805.4964 0.0000 9572.0852 4337.4805 22721.2566 297.0899 18383.7761 22766.6908 296.2639 PRESSURE: 58400 0 0 0 0 0 0 0 0 0 GPRESSURE: 58400 0 0 0 0 0 0 0 0 0 PRESSAVG: 58400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58400 0 0 0 0 0 0 0 0 0 ENERGY: 58400 2746.9979 3243.1862 3264.2105 310.9154 -39.8168 -778.5700 0.0000 9593.9755 4390.3238 22731.2223 300.7093 18340.8986 22769.9819 296.9890 PRESSURE: 58500 0 0 0 0 0 0 0 0 0 GPRESSURE: 58500 0 0 0 0 0 0 0 0 0 PRESSAVG: 58500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58500 0 0 0 0 0 0 0 0 0 ENERGY: 58500 2803.6041 3298.2789 3247.4989 297.4580 -38.6723 -786.1444 0.0000 9621.8321 4296.9640 22740.8193 294.3148 18443.8553 22780.0242 295.5503 PRESSURE: 58600 0 0 0 0 0 0 0 0 0 GPRESSURE: 58600 0 0 0 0 0 0 0 0 0 PRESSAVG: 58600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58600 0 0 0 0 0 0 0 0 0 ENERGY: 58600 2786.8283 3325.3303 3314.1561 299.0826 -38.7827 -837.8188 0.0000 9619.0100 4314.6177 22782.4236 295.5239 18467.8059 22824.0574 297.1785 PRESSURE: 58700 0 0 0 0 0 0 0 0 0 GPRESSURE: 58700 0 0 0 0 0 0 0 0 0 PRESSAVG: 58700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58700 0 0 0 0 0 0 0 0 0 ENERGY: 58700 2858.2977 3278.7284 3253.1913 297.2604 -40.3019 -854.4301 0.0000 9596.8837 4364.2051 22753.8346 298.9204 18389.6294 22793.2660 296.8722 PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 PRESSAVG: 58800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58800 0 0 0 0 0 0 0 0 0 ENERGY: 58800 2817.3549 3279.3624 3280.4705 305.6555 -38.2013 -794.7232 0.0000 9579.4856 4319.4167 22748.8211 295.8526 18429.4043 22784.7393 295.6589 PRESSURE: 58900 0 0 0 0 0 0 0 0 0 GPRESSURE: 58900 0 0 0 0 0 0 0 0 0 PRESSAVG: 58900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58900 0 0 0 0 0 0 0 0 0 ENERGY: 58900 2812.8268 3304.1991 3290.1156 300.2686 -39.3376 -760.2187 0.0000 9572.7637 4295.9579 22776.5754 294.2459 18480.6174 22812.7566 297.3693 PRESSURE: 59000 0 0 0 0 0 0 0 0 0 GPRESSURE: 59000 0 0 0 0 0 0 0 0 0 PRESSAVG: 59000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59000 0 0 0 0 0 0 0 0 0 TIMING: 59000 CPU: 911.912, 0.0147525/step Wall: 917.676, 0.0148461/step, 0.58972 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 2853.6265 3339.5697 3232.3856 301.7677 -40.4263 -796.9450 0.0000 9581.6560 4382.4168 22854.0511 300.1677 18471.6343 22891.1603 299.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59100 0 0 0 0 0 0 0 0 0 GPRESSURE: 59100 0 0 0 0 0 0 0 0 0 PRESSAVG: 59100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59100 0 0 0 0 0 0 0 0 0 ENERGY: 59100 2864.6475 3341.0607 3247.5008 325.5224 -39.4717 -803.6188 0.0000 9592.7046 4322.1059 22850.4514 296.0368 18528.3455 22887.8920 299.0444 PRESSURE: 59200 0 0 0 0 0 0 0 0 0 GPRESSURE: 59200 0 0 0 0 0 0 0 0 0 PRESSAVG: 59200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59200 0 0 0 0 0 0 0 0 0 ENERGY: 59200 2828.4932 3246.9226 3217.5275 311.1325 -38.9770 -771.3124 0.0000 9597.0105 4356.4180 22747.2149 298.3870 18390.7968 22789.0390 298.6350 PRESSURE: 59300 0 0 0 0 0 0 0 0 0 GPRESSURE: 59300 0 0 0 0 0 0 0 0 0 PRESSAVG: 59300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59300 0 0 0 0 0 0 0 0 0 ENERGY: 59300 2825.0637 3221.1419 3228.7990 292.8246 -40.9362 -826.7422 0.0000 9605.7404 4337.4249 22643.3162 297.0861 18305.8913 22684.8641 296.1965 PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 PRESSAVG: 59400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59400 0 0 0 0 0 0 0 0 0 ENERGY: 59400 2773.1629 3280.1190 3241.0856 300.2853 -39.3116 -826.8909 0.0000 9618.9556 4344.7984 22692.2042 297.5911 18347.4058 22730.9188 295.5700 PRESSURE: 59500 0 0 0 0 0 0 0 0 0 GPRESSURE: 59500 0 0 0 0 0 0 0 0 0 PRESSAVG: 59500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59500 0 0 0 0 0 0 0 0 0 ENERGY: 59500 2887.5623 3237.1659 3243.0546 305.7597 -41.9780 -806.0689 0.0000 9617.8059 4277.5451 22720.8464 292.9847 18443.3013 22755.9363 296.0294 PRESSURE: 59600 0 0 0 0 0 0 0 0 0 GPRESSURE: 59600 0 0 0 0 0 0 0 0 0 PRESSAVG: 59600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59600 0 0 0 0 0 0 0 0 0 ENERGY: 59600 2838.5723 3298.4660 3241.3316 287.1549 -40.8928 -854.7941 0.0000 9603.9869 4307.9343 22681.7592 295.0662 18373.8249 22719.5520 295.5276 PRESSURE: 59700 0 0 0 0 0 0 0 0 0 GPRESSURE: 59700 0 0 0 0 0 0 0 0 0 PRESSAVG: 59700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59700 0 0 0 0 0 0 0 0 0 ENERGY: 59700 2816.5772 3318.7108 3239.7143 292.6781 -41.9695 -818.3920 0.0000 9605.9277 4355.3936 22768.6402 298.3168 18413.2467 22805.6137 295.8295 PRESSURE: 59800 0 0 0 0 0 0 0 0 0 GPRESSURE: 59800 0 0 0 0 0 0 0 0 0 PRESSAVG: 59800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59800 0 0 0 0 0 0 0 0 0 ENERGY: 59800 2840.8071 3324.4721 3211.1328 302.4163 -39.9165 -841.6106 0.0000 9587.7295 4395.2144 22780.2451 301.0443 18385.0307 22821.9054 298.2222 PRESSURE: 59900 0 0 0 0 0 0 0 0 0 GPRESSURE: 59900 0 0 0 0 0 0 0 0 0 PRESSAVG: 59900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59900 0 0 0 0 0 0 0 0 0 ENERGY: 59900 2895.0646 3314.2239 3268.8116 298.4438 -41.2897 -817.7103 0.0000 9588.4454 4351.0877 22857.0770 298.0219 18505.9894 22896.4012 298.2890 PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 PRESSAVG: 60000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60000 0 0 0 0 0 0 0 0 0 TIMING: 60000 CPU: 926.523, 0.0146115/step Wall: 932.376, 0.0147007/step, 0.579862 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 2884.6266 3310.1364 3236.9852 294.0842 -43.1433 -828.3287 0.0000 9579.2659 4393.1238 22826.7501 300.9011 18433.6263 22866.6652 299.6343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60100 0 0 0 0 0 0 0 0 0 GPRESSURE: 60100 0 0 0 0 0 0 0 0 0 PRESSAVG: 60100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60100 0 0 0 0 0 0 0 0 0 ENERGY: 60100 2823.1496 3220.7807 3234.4515 280.4479 -40.2824 -761.7101 0.0000 9590.7669 4456.3972 22804.0013 305.2349 18347.6040 22846.5506 299.4889 PRESSURE: 60200 0 0 0 0 0 0 0 0 0 GPRESSURE: 60200 0 0 0 0 0 0 0 0 0 PRESSAVG: 60200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60200 0 0 0 0 0 0 0 0 0 ENERGY: 60200 2889.3896 3312.0958 3222.7691 287.1735 -38.2581 -868.4949 0.0000 9626.2611 4316.0347 22746.9709 295.6210 18430.9362 22786.1412 297.6626 LDB: ============= START OF LOAD BALANCING ============== 936.874 LDB: ============== END OF LOAD BALANCING =============== 936.874 LDB: =============== DONE WITH MIGRATION ================ 936.875 PRESSURE: 60300 0 0 0 0 0 0 0 0 0 GPRESSURE: 60300 0 0 0 0 0 0 0 0 0 PRESSAVG: 60300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60300 0 0 0 0 0 0 0 0 0 ENERGY: 60300 2863.2023 3276.7256 3248.8824 305.4709 -40.8234 -824.8037 0.0000 9619.8696 4297.0013 22745.5249 294.3173 18448.5236 22788.2850 298.1384 LDB: ============= START OF LOAD BALANCING ============== 938.369 LDB: ============== END OF LOAD BALANCING =============== 938.369 LDB: =============== DONE WITH MIGRATION ================ 938.369 PRESSURE: 60400 0 0 0 0 0 0 0 0 0 GPRESSURE: 60400 0 0 0 0 0 0 0 0 0 PRESSAVG: 60400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60400 0 0 0 0 0 0 0 0 0 ENERGY: 60400 2850.7732 3264.5166 3254.2853 316.8300 -38.2899 -839.7894 0.0000 9626.8920 4276.8002 22712.0180 292.9337 18435.2177 22756.1992 294.9025 PRESSURE: 60500 0 0 0 0 0 0 0 0 0 GPRESSURE: 60500 0 0 0 0 0 0 0 0 0 PRESSAVG: 60500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60500 0 0 0 0 0 0 0 0 0 ENERGY: 60500 2842.9312 3286.6208 3248.7813 297.2556 -38.7460 -912.8259 0.0000 9656.4252 4393.2661 22773.7082 300.9109 18380.4421 22820.4818 296.3439 PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 PRESSAVG: 60600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60600 0 0 0 0 0 0 0 0 0 ENERGY: 60600 2803.8105 3345.1490 3247.2660 297.7574 -39.1970 -852.4038 0.0000 9646.8985 4328.2280 22777.5086 296.4562 18449.2806 22820.2301 296.5441 PRESSURE: 60700 0 0 0 0 0 0 0 0 0 GPRESSURE: 60700 0 0 0 0 0 0 0 0 0 PRESSAVG: 60700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60700 0 0 0 0 0 0 0 0 0 ENERGY: 60700 2840.3543 3245.5380 3220.0304 285.9099 -41.8781 -840.1150 0.0000 9610.5802 4407.7314 22728.1512 301.9016 18320.4198 22771.3027 297.9297 PRESSURE: 60800 0 0 0 0 0 0 0 0 0 GPRESSURE: 60800 0 0 0 0 0 0 0 0 0 PRESSAVG: 60800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60800 0 0 0 0 0 0 0 0 0 ENERGY: 60800 2784.4460 3244.3565 3231.0598 322.1723 -41.4340 -799.9652 0.0000 9581.9948 4368.4174 22691.0476 299.2089 18322.6302 22737.3108 297.0898 PRESSURE: 60900 0 0 0 0 0 0 0 0 0 GPRESSURE: 60900 0 0 0 0 0 0 0 0 0 PRESSAVG: 60900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60900 0 0 0 0 0 0 0 0 0 ENERGY: 60900 2811.4344 3311.9837 3240.8725 311.6008 -40.6413 -782.1021 0.0000 9560.8748 4357.3475 22771.3702 298.4507 18414.0228 22809.9616 296.6272 PRESSURE: 61000 0 0 0 0 0 0 0 0 0 GPRESSURE: 61000 0 0 0 0 0 0 0 0 0 PRESSAVG: 61000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61000 0 0 0 0 0 0 0 0 0 TIMING: 61000 CPU: 941.036, 0.0145122/step Wall: 946.98, 0.0146032/step, 0.571959 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 2896.0715 3293.3044 3236.6897 323.8183 -41.4795 -833.5495 0.0000 9575.5658 4312.4508 22762.8717 295.3755 18450.4209 22800.5426 298.7981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61100 0 0 0 0 0 0 0 0 0 GPRESSURE: 61100 0 0 0 0 0 0 0 0 0 PRESSAVG: 61100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61100 0 0 0 0 0 0 0 0 0 ENERGY: 61100 2872.3306 3295.7306 3258.2451 298.3141 -42.0847 -834.0819 0.0000 9601.6499 4324.1851 22774.2889 296.1793 18450.1037 22814.7168 296.1743 PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 PRESSAVG: 61200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61200 0 0 0 0 0 0 0 0 0 ENERGY: 61200 2841.2841 3295.8940 3266.3068 303.7371 -41.7758 -802.2457 0.0000 9623.3115 4317.5411 22804.0530 295.7242 18486.5119 22839.7593 298.3044 PRESSURE: 61300 0 0 0 0 0 0 0 0 0 GPRESSURE: 61300 0 0 0 0 0 0 0 0 0 PRESSAVG: 61300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61300 0 0 0 0 0 0 0 0 0 ENERGY: 61300 2850.1757 3229.4047 3289.1111 286.4960 -42.1021 -804.1274 0.0000 9618.2080 4396.9177 22824.0837 301.1610 18427.1660 22864.7089 299.3799 PRESSURE: 61400 0 0 0 0 0 0 0 0 0 GPRESSURE: 61400 0 0 0 0 0 0 0 0 0 PRESSAVG: 61400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61400 0 0 0 0 0 0 0 0 0 ENERGY: 61400 2850.7482 3234.6289 3291.4874 296.5288 -42.9409 -791.2033 0.0000 9593.6021 4449.2567 22882.1079 304.7459 18432.8512 22925.1249 300.7253 PRESSURE: 61500 0 0 0 0 0 0 0 0 0 GPRESSURE: 61500 0 0 0 0 0 0 0 0 0 PRESSAVG: 61500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61500 0 0 0 0 0 0 0 0 0 ENERGY: 61500 2963.3576 3281.3479 3245.7922 320.0201 -40.5548 -830.4807 0.0000 9595.5279 4331.4173 22866.4273 296.6746 18535.0101 22911.5543 302.0474 PRESSURE: 61600 0 0 0 0 0 0 0 0 0 GPRESSURE: 61600 0 0 0 0 0 0 0 0 0 PRESSAVG: 61600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61600 0 0 0 0 0 0 0 0 0 ENERGY: 61600 2885.0766 3328.1155 3247.1617 298.5875 -41.2261 -822.9095 0.0000 9595.3432 4365.1459 22855.2948 298.9848 18490.1490 22898.2136 300.2077 PRESSURE: 61700 0 0 0 0 0 0 0 0 0 GPRESSURE: 61700 0 0 0 0 0 0 0 0 0 PRESSAVG: 61700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61700 0 0 0 0 0 0 0 0 0 ENERGY: 61700 2914.3080 3312.3451 3253.3982 301.3784 -42.6425 -880.2318 0.0000 9603.1422 4308.6978 22770.3955 295.1185 18461.6976 22807.8359 299.2879 PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 PRESSAVG: 61800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61800 0 0 0 0 0 0 0 0 0 ENERGY: 61800 2836.9693 3287.9088 3247.2925 317.0136 -41.9746 -794.0454 0.0000 9614.9984 4375.7146 22843.8773 299.7087 18468.1626 22885.0641 298.5904 PRESSURE: 61900 0 0 0 0 0 0 0 0 0 GPRESSURE: 61900 0 0 0 0 0 0 0 0 0 PRESSAVG: 61900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61900 0 0 0 0 0 0 0 0 0 ENERGY: 61900 2869.8600 3255.0729 3244.6157 298.7816 -42.0090 -793.0453 0.0000 9596.3753 4395.0900 22824.7412 301.0358 18429.6512 22864.5172 298.9418 PRESSURE: 62000 0 0 0 0 0 0 0 0 0 GPRESSURE: 62000 0 0 0 0 0 0 0 0 0 PRESSAVG: 62000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62000 0 0 0 0 0 0 0 0 0 TIMING: 62000 CPU: 955.615, 0.0145793/step Wall: 961.649, 0.0146695/step, 0.570479 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 2866.6111 3242.7475 3252.7412 306.8225 -41.0034 -826.3355 0.0000 9583.0066 4362.8069 22747.3969 298.8246 18384.5899 22788.3602 298.7225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62100 0 0 0 0 0 0 0 0 0 GPRESSURE: 62100 0 0 0 0 0 0 0 0 0 PRESSAVG: 62100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62100 0 0 0 0 0 0 0 0 0 ENERGY: 62100 2900.5673 3352.9990 3258.2415 297.4775 -42.6918 -868.3294 0.0000 9599.3429 4279.3841 22776.9912 293.1107 18497.6071 22824.5434 296.5517 PRESSURE: 62200 0 0 0 0 0 0 0 0 0 GPRESSURE: 62200 0 0 0 0 0 0 0 0 0 PRESSAVG: 62200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62200 0 0 0 0 0 0 0 0 0 ENERGY: 62200 2882.1039 3252.4065 3241.7851 307.9949 -41.0773 -785.8966 0.0000 9592.0259 4325.4631 22774.8055 296.2668 18449.3424 22814.4639 297.3784 PRESSURE: 62300 0 0 0 0 0 0 0 0 0 GPRESSURE: 62300 0 0 0 0 0 0 0 0 0 PRESSAVG: 62300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62300 0 0 0 0 0 0 0 0 0 ENERGY: 62300 2866.2415 3240.6634 3252.2086 317.8273 -40.5730 -746.2248 0.0000 9576.0007 4363.0530 22829.1968 298.8415 18466.1438 22867.5983 298.0715 PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 PRESSAVG: 62400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62400 0 0 0 0 0 0 0 0 0 ENERGY: 62400 2815.8889 3311.4066 3271.7959 286.8615 -42.4099 -797.0296 0.0000 9550.8764 4433.5744 22830.9643 303.6717 18397.3899 22874.8850 301.0215 PRESSURE: 62500 0 0 0 0 0 0 0 0 0 GPRESSURE: 62500 0 0 0 0 0 0 0 0 0 PRESSAVG: 62500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62500 0 0 0 0 0 0 0 0 0 ENERGY: 62500 2861.4818 3331.0892 3262.8968 311.9564 -41.4780 -791.3444 0.0000 9530.1166 4402.7931 22867.5115 301.5634 18464.7184 22913.4063 300.5981 PRESSURE: 62600 0 0 0 0 0 0 0 0 0 GPRESSURE: 62600 0 0 0 0 0 0 0 0 0 PRESSAVG: 62600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62600 0 0 0 0 0 0 0 0 0 ENERGY: 62600 2812.7677 3255.3665 3277.3559 309.4407 -40.5181 -742.5465 0.0000 9529.4320 4479.4711 22880.7692 306.8154 18401.2982 22917.7162 302.4512 PRESSURE: 62700 0 0 0 0 0 0 0 0 0 GPRESSURE: 62700 0 0 0 0 0 0 0 0 0 PRESSAVG: 62700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62700 0 0 0 0 0 0 0 0 0 ENERGY: 62700 2863.6346 3299.3472 3251.6894 290.7410 -39.8143 -774.6629 0.0000 9544.9500 4419.4475 22855.3326 302.7041 18435.8851 22894.3232 302.6040 PRESSURE: 62800 0 0 0 0 0 0 0 0 0 GPRESSURE: 62800 0 0 0 0 0 0 0 0 0 PRESSAVG: 62800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62800 0 0 0 0 0 0 0 0 0 ENERGY: 62800 2919.3229 3297.4214 3244.9281 313.4100 -40.9190 -873.2314 0.0000 9582.4096 4436.1616 22879.5032 303.8489 18443.3416 22926.5321 301.4903 PRESSURE: 62900 0 0 0 0 0 0 0 0 0 GPRESSURE: 62900 0 0 0 0 0 0 0 0 0 PRESSAVG: 62900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62900 0 0 0 0 0 0 0 0 0 ENERGY: 62900 2883.3627 3317.5354 3255.3965 294.2026 -39.9763 -866.9915 0.0000 9616.5379 4384.7728 22844.8402 300.3291 18460.0674 22884.9640 301.2242 PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 PRESSAVG: 63000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63000 0 0 0 0 0 0 0 0 0 TIMING: 63000 CPU: 970.074, 0.0144594/step Wall: 976.199, 0.01455/step, 0.561791 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 2918.1238 3252.5058 3262.2395 311.2013 -39.5165 -815.0280 0.0000 9613.6911 4344.6075 22847.8245 297.5781 18503.2170 22883.6709 300.4414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63100 0 0 0 0 0 0 0 0 0 GPRESSURE: 63100 0 0 0 0 0 0 0 0 0 PRESSAVG: 63100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63100 0 0 0 0 0 0 0 0 0 ENERGY: 63100 2916.1013 3289.6825 3246.8927 302.6482 -40.5511 -881.9279 0.0000 9616.2236 4471.9902 22921.0596 306.3030 18449.0694 22961.6473 300.4421 PRESSURE: 63200 0 0 0 0 0 0 0 0 0 GPRESSURE: 63200 0 0 0 0 0 0 0 0 0 PRESSAVG: 63200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63200 0 0 0 0 0 0 0 0 0 ENERGY: 63200 2911.9526 3326.7595 3247.6805 300.1641 -41.9881 -805.2073 0.0000 9589.6882 4361.8738 22890.9233 298.7607 18529.0495 22927.6461 301.8285 PRESSURE: 63300 0 0 0 0 0 0 0 0 0 GPRESSURE: 63300 0 0 0 0 0 0 0 0 0 PRESSAVG: 63300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63300 0 0 0 0 0 0 0 0 0 ENERGY: 63300 2910.3154 3317.8245 3232.7921 318.6457 -41.5648 -791.1445 0.0000 9578.5495 4316.1550 22841.5730 295.6292 18525.4180 22889.1335 300.5101 PRESSURE: 63400 0 0 0 0 0 0 0 0 0 GPRESSURE: 63400 0 0 0 0 0 0 0 0 0 PRESSAVG: 63400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63400 0 0 0 0 0 0 0 0 0 ENERGY: 63400 2931.0722 3357.3258 3222.2194 324.0219 -40.2778 -792.0760 0.0000 9545.7914 4301.2919 22849.3687 294.6112 18548.0769 22888.1409 299.6270 PRESSURE: 63500 0 0 0 0 0 0 0 0 0 GPRESSURE: 63500 0 0 0 0 0 0 0 0 0 PRESSAVG: 63500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63500 0 0 0 0 0 0 0 0 0 ENERGY: 63500 2846.3449 3346.5785 3281.6525 310.9313 -41.0841 -799.5100 0.0000 9538.7474 4270.2392 22753.8997 292.4843 18483.6605 22794.8941 297.9189 PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 PRESSAVG: 63600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63600 0 0 0 0 0 0 0 0 0 ENERGY: 63600 2902.0827 3300.0434 3281.2182 308.3624 -41.5497 -846.5383 0.0000 9541.0227 4303.6183 22748.2597 294.7706 18444.6414 22780.4327 297.1461 PRESSURE: 63700 0 0 0 0 0 0 0 0 0 GPRESSURE: 63700 0 0 0 0 0 0 0 0 0 PRESSAVG: 63700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63700 0 0 0 0 0 0 0 0 0 ENERGY: 63700 2846.9021 3301.4785 3229.6126 302.5027 -42.5919 -747.8770 0.0000 9537.0332 4374.5577 22801.6179 299.6294 18427.0602 22842.8264 298.4911 PRESSURE: 63800 0 0 0 0 0 0 0 0 0 GPRESSURE: 63800 0 0 0 0 0 0 0 0 0 PRESSAVG: 63800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63800 0 0 0 0 0 0 0 0 0 ENERGY: 63800 2804.5233 3332.8154 3260.7625 314.0480 -40.2264 -804.7468 0.0000 9555.2324 4399.4165 22821.8249 301.3321 18422.4083 22863.4000 297.2679 PRESSURE: 63900 0 0 0 0 0 0 0 0 0 GPRESSURE: 63900 0 0 0 0 0 0 0 0 0 PRESSAVG: 63900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63900 0 0 0 0 0 0 0 0 0 ENERGY: 63900 2819.4177 3344.9154 3285.4207 299.9517 -39.1751 -834.5356 0.0000 9588.6878 4375.3810 22840.0637 299.6858 18464.6827 22882.2693 300.3774 PRESSURE: 64000 0 0 0 0 0 0 0 0 0 GPRESSURE: 64000 0 0 0 0 0 0 0 0 0 PRESSAVG: 64000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64000 0 0 0 0 0 0 0 0 0 TIMING: 64000 CPU: 984.467, 0.0143924/step Wall: 990.681, 0.014482/step, 0.555142 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 2892.6537 3296.7082 3275.6983 313.2645 -41.8542 -867.6780 0.0000 9594.8545 4381.7191 22845.3660 300.1200 18463.6469 22890.4119 299.9101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64100 0 0 0 0 0 0 0 0 0 GPRESSURE: 64100 0 0 0 0 0 0 0 0 0 PRESSAVG: 64100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64100 0 0 0 0 0 0 0 0 0 ENERGY: 64100 2831.3091 3361.4696 3260.4278 313.5589 -42.3793 -836.3030 0.0000 9610.2585 4318.5516 22816.8932 295.7934 18498.3415 22859.8761 298.8914 PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 PRESSAVG: 64200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64200 0 0 0 0 0 0 0 0 0 ENERGY: 64200 2875.9456 3334.5081 3211.2673 298.0849 -42.5284 -820.8424 0.0000 9631.5781 4340.5117 22828.5249 297.2975 18488.0132 22864.0376 299.3675 LDB: ============= START OF LOAD BALANCING ============== 995.261 LDB: ============== END OF LOAD BALANCING =============== 995.261 LDB: =============== DONE WITH MIGRATION ================ 995.261 PRESSURE: 64300 0 0 0 0 0 0 0 0 0 GPRESSURE: 64300 0 0 0 0 0 0 0 0 0 PRESSAVG: 64300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64300 0 0 0 0 0 0 0 0 0 ENERGY: 64300 2882.6431 3244.2302 3248.5144 305.7084 -40.7613 -854.0166 0.0000 9641.4312 4436.8400 22864.5893 303.8954 18427.7493 22908.6430 299.1027 LDB: ============= START OF LOAD BALANCING ============== 996.764 LDB: ============== END OF LOAD BALANCING =============== 996.764 LDB: =============== DONE WITH MIGRATION ================ 996.764 PRESSURE: 64400 0 0 0 0 0 0 0 0 0 GPRESSURE: 64400 0 0 0 0 0 0 0 0 0 PRESSAVG: 64400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64400 0 0 0 0 0 0 0 0 0 ENERGY: 64400 2864.7579 3321.0564 3246.0698 319.7390 -40.1024 -799.7133 0.0000 9631.2599 4403.4422 22946.5095 301.6079 18543.0673 22988.0114 301.1372 PRESSURE: 64500 0 0 0 0 0 0 0 0 0 GPRESSURE: 64500 0 0 0 0 0 0 0 0 0 PRESSAVG: 64500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64500 0 0 0 0 0 0 0 0 0 ENERGY: 64500 2882.6155 3351.4894 3268.5669 321.6906 -39.0927 -854.5088 0.0000 9629.6401 4444.3795 23004.7804 304.4118 18560.4009 23046.9063 303.8956 PRESSURE: 64600 0 0 0 0 0 0 0 0 0 GPRESSURE: 64600 0 0 0 0 0 0 0 0 0 PRESSAVG: 64600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64600 0 0 0 0 0 0 0 0 0 ENERGY: 64600 2902.7097 3273.0703 3294.2140 283.2438 -40.2415 -835.4914 0.0000 9601.2713 4533.3973 23012.1734 310.5090 18478.7761 23056.4546 305.6297 PRESSURE: 64700 0 0 0 0 0 0 0 0 0 GPRESSURE: 64700 0 0 0 0 0 0 0 0 0 PRESSAVG: 64700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64700 0 0 0 0 0 0 0 0 0 ENERGY: 64700 2821.1120 3352.4406 3253.8545 302.0005 -39.8205 -830.5947 0.0000 9601.3489 4524.1793 22984.5207 309.8776 18460.3414 23024.0925 305.9697 PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 PRESSAVG: 64800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64800 0 0 0 0 0 0 0 0 0 ENERGY: 64800 2801.8118 3338.0421 3254.9377 285.1202 -39.8392 -796.2114 0.0000 9582.1181 4453.8519 22879.8312 305.0606 18425.9793 22921.6621 302.2297 PRESSURE: 64900 0 0 0 0 0 0 0 0 0 GPRESSURE: 64900 0 0 0 0 0 0 0 0 0 PRESSAVG: 64900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64900 0 0 0 0 0 0 0 0 0 ENERGY: 64900 2807.8913 3351.2275 3253.3327 312.8051 -40.6839 -782.0300 0.0000 9579.2503 4406.0357 22887.8285 301.7855 18481.7929 22930.2927 300.5933 PRESSURE: 65000 0 0 0 0 0 0 0 0 0 GPRESSURE: 65000 0 0 0 0 0 0 0 0 0 PRESSAVG: 65000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65000 0 0 0 0 0 0 0 0 0 TIMING: 65000 CPU: 998.895, 0.0144289/step Wall: 1005.2, 0.014518/step, 0.552491 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 2806.6978 3341.2958 3258.6844 318.0690 -39.3165 -793.2504 0.0000 9583.0990 4400.3051 22875.5843 301.3930 18475.2792 22917.1099 302.6872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65100 0 0 0 0 0 0 0 0 0 GPRESSURE: 65100 0 0 0 0 0 0 0 0 0 PRESSAVG: 65100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65100 0 0 0 0 0 0 0 0 0 ENERGY: 65100 2865.3494 3336.2487 3246.4589 311.5763 -40.0765 -806.4600 0.0000 9601.7236 4338.5107 22853.3310 297.1605 18514.8204 22894.4045 300.9565 PRESSURE: 65200 0 0 0 0 0 0 0 0 0 GPRESSURE: 65200 0 0 0 0 0 0 0 0 0 PRESSAVG: 65200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65200 0 0 0 0 0 0 0 0 0 ENERGY: 65200 2816.8598 3410.8176 3200.7713 301.5331 -40.5146 -861.1413 0.0000 9613.1997 4334.3031 22775.8287 296.8723 18441.5257 22818.1122 300.0122 PRESSURE: 65300 0 0 0 0 0 0 0 0 0 GPRESSURE: 65300 0 0 0 0 0 0 0 0 0 PRESSAVG: 65300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65300 0 0 0 0 0 0 0 0 0 ENERGY: 65300 2766.9311 3286.1830 3218.7920 295.6208 -39.1947 -747.8277 0.0000 9604.6642 4371.7261 22756.8947 299.4355 18385.1686 22791.0452 298.7251 PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 PRESSAVG: 65400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65400 0 0 0 0 0 0 0 0 0 ENERGY: 65400 2832.7290 3319.6874 3266.5101 325.2497 -40.2191 -798.4852 0.0000 9581.2699 4300.1283 22786.8700 294.5315 18486.7417 22830.6337 297.9238 PRESSURE: 65500 0 0 0 0 0 0 0 0 0 GPRESSURE: 65500 0 0 0 0 0 0 0 0 0 PRESSAVG: 65500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65500 0 0 0 0 0 0 0 0 0 ENERGY: 65500 2851.3047 3367.4562 3212.0325 304.8601 -40.0107 -849.0924 0.0000 9568.3062 4368.2177 22783.0743 299.1952 18414.8566 22822.3957 297.9643 PRESSURE: 65600 0 0 0 0 0 0 0 0 0 GPRESSURE: 65600 0 0 0 0 0 0 0 0 0 PRESSAVG: 65600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65600 0 0 0 0 0 0 0 0 0 ENERGY: 65600 2835.1235 3326.2507 3265.1672 307.3090 -41.3316 -830.0996 0.0000 9560.0329 4316.4183 22738.8705 295.6473 18422.4522 22777.5218 296.9895 PRESSURE: 65700 0 0 0 0 0 0 0 0 0 GPRESSURE: 65700 0 0 0 0 0 0 0 0 0 PRESSAVG: 65700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65700 0 0 0 0 0 0 0 0 0 ENERGY: 65700 2802.5359 3378.9989 3198.3648 294.5754 -40.9603 -818.3576 0.0000 9572.2029 4362.3459 22749.7059 298.7930 18387.3601 22794.5082 297.3961 PRESSURE: 65800 0 0 0 0 0 0 0 0 0 GPRESSURE: 65800 0 0 0 0 0 0 0 0 0 PRESSAVG: 65800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65800 0 0 0 0 0 0 0 0 0 ENERGY: 65800 2862.2018 3304.7204 3213.7997 299.5382 -41.7388 -795.8586 0.0000 9577.9923 4352.2138 22772.8688 298.0990 18420.6550 22813.7639 297.9547 PRESSURE: 65900 0 0 0 0 0 0 0 0 0 GPRESSURE: 65900 0 0 0 0 0 0 0 0 0 PRESSAVG: 65900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65900 0 0 0 0 0 0 0 0 0 ENERGY: 65900 2785.0224 3358.9659 3253.1718 323.3671 -39.5080 -773.1988 0.0000 9559.9872 4356.6003 22824.4079 298.3995 18467.8076 22859.0817 299.1783 PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 PRESSAVG: 66000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66000 0 0 0 0 0 0 0 0 0 TIMING: 66000 CPU: 1013.61, 0.0147101/step Wall: 1020, 0.0148014/step, 0.559165 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 2852.9964 3305.9452 3239.0915 303.0495 -40.5877 -795.2193 0.0000 9562.1097 4380.2378 22807.6232 300.0185 18427.3854 22846.6847 300.2735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66100 0 0 0 0 0 0 0 0 0 GPRESSURE: 66100 0 0 0 0 0 0 0 0 0 PRESSAVG: 66100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66100 0 0 0 0 0 0 0 0 0 ENERGY: 66100 2873.1790 3287.3896 3265.4262 306.1239 -40.2525 -767.5754 0.0000 9560.8220 4352.0205 22837.1334 298.0858 18485.1129 22876.5596 299.9345 PRESSURE: 66200 0 0 0 0 0 0 0 0 0 GPRESSURE: 66200 0 0 0 0 0 0 0 0 0 PRESSAVG: 66200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66200 0 0 0 0 0 0 0 0 0 ENERGY: 66200 2842.5349 3353.9209 3238.3778 307.5522 -40.2461 -791.0000 0.0000 9559.2116 4373.7883 22844.1395 299.5768 18470.3512 22883.9163 300.6304 PRESSURE: 66300 0 0 0 0 0 0 0 0 0 GPRESSURE: 66300 0 0 0 0 0 0 0 0 0 PRESSAVG: 66300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66300 0 0 0 0 0 0 0 0 0 ENERGY: 66300 2847.7728 3354.7327 3252.9655 314.9445 -38.0475 -787.1906 0.0000 9567.8885 4376.4259 22889.4918 299.7574 18513.0660 22917.5075 300.1710 PRESSURE: 66400 0 0 0 0 0 0 0 0 0 GPRESSURE: 66400 0 0 0 0 0 0 0 0 0 PRESSAVG: 66400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66400 0 0 0 0 0 0 0 0 0 ENERGY: 66400 2895.2223 3325.2807 3246.2864 312.7577 -38.3790 -812.3939 0.0000 9563.1613 4385.5160 22877.4514 300.3800 18491.9354 22913.9568 300.7846 PRESSURE: 66500 0 0 0 0 0 0 0 0 0 GPRESSURE: 66500 0 0 0 0 0 0 0 0 0 PRESSAVG: 66500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66500 0 0 0 0 0 0 0 0 0 ENERGY: 66500 2853.3664 3389.2386 3254.4322 331.0651 -41.7083 -867.4745 0.0000 9574.8534 4398.0254 22891.7981 301.2368 18493.7727 22936.5205 302.4676 PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 PRESSAVG: 66600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66600 0 0 0 0 0 0 0 0 0 ENERGY: 66600 2857.3220 3358.5482 3252.7441 314.2663 -40.8611 -825.7336 0.0000 9598.6119 4396.9536 22911.8514 301.1634 18514.8978 22953.0842 302.3546 PRESSURE: 66700 0 0 0 0 0 0 0 0 0 GPRESSURE: 66700 0 0 0 0 0 0 0 0 0 PRESSAVG: 66700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66700 0 0 0 0 0 0 0 0 0 ENERGY: 66700 2818.8593 3337.6626 3232.4955 318.9578 -39.4036 -789.3447 0.0000 9592.0335 4390.9603 22862.2208 300.7529 18471.2605 22904.7748 301.2015 PRESSURE: 66800 0 0 0 0 0 0 0 0 0 GPRESSURE: 66800 0 0 0 0 0 0 0 0 0 PRESSAVG: 66800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66800 0 0 0 0 0 0 0 0 0 ENERGY: 66800 2816.4834 3308.4134 3252.3147 303.9116 -40.3827 -766.9092 0.0000 9591.3059 4350.7489 22815.8861 297.9987 18465.1372 22855.5155 300.4798 PRESSURE: 66900 0 0 0 0 0 0 0 0 0 GPRESSURE: 66900 0 0 0 0 0 0 0 0 0 PRESSAVG: 66900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66900 0 0 0 0 0 0 0 0 0 ENERGY: 66900 2909.4431 3319.3129 3267.2115 313.6955 -38.6897 -842.3460 0.0000 9584.1881 4263.5277 22776.3432 292.0246 18512.8155 22815.7730 298.5078 PRESSURE: 67000 0 0 0 0 0 0 0 0 0 GPRESSURE: 67000 0 0 0 0 0 0 0 0 0 PRESSAVG: 67000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67000 0 0 0 0 0 0 0 0 0 TIMING: 67000 CPU: 1027.78, 0.0141767/step Wall: 1034.27, 0.0142655/step, 0.534955 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 2840.3266 3299.4145 3254.7543 296.9348 -41.0613 -839.0182 0.0000 9571.2954 4376.8605 22759.5067 299.7872 18382.6462 22802.7022 298.3675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67100 0 0 0 0 0 0 0 0 0 GPRESSURE: 67100 0 0 0 0 0 0 0 0 0 PRESSAVG: 67100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67100 0 0 0 0 0 0 0 0 0 ENERGY: 67100 2774.8444 3319.4694 3222.8793 306.2957 -40.4262 -739.4976 0.0000 9584.4512 4331.8152 22759.8314 296.7019 18428.0162 22797.0385 296.8472 PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 PRESSAVG: 67200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67200 0 0 0 0 0 0 0 0 0 ENERGY: 67200 2822.3855 3319.3684 3228.7417 316.1772 -41.4967 -853.0472 0.0000 9596.4719 4389.7510 22778.3518 300.6701 18388.6008 22816.7424 297.8268 PRESSURE: 67300 0 0 0 0 0 0 0 0 0 GPRESSURE: 67300 0 0 0 0 0 0 0 0 0 PRESSAVG: 67300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67300 0 0 0 0 0 0 0 0 0 ENERGY: 67300 2845.1921 3277.2801 3244.1705 314.7795 -42.0931 -834.7029 0.0000 9625.3944 4355.7450 22785.7655 298.3409 18430.0206 22821.9873 298.1746 PRESSURE: 67400 0 0 0 0 0 0 0 0 0 GPRESSURE: 67400 0 0 0 0 0 0 0 0 0 PRESSAVG: 67400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67400 0 0 0 0 0 0 0 0 0 ENERGY: 67400 2773.2309 3319.8558 3259.8543 316.2472 -41.7083 -866.7526 0.0000 9618.4667 4390.2368 22769.4309 300.7034 18379.1941 22813.9730 296.7779 PRESSURE: 67500 0 0 0 0 0 0 0 0 0 GPRESSURE: 67500 0 0 0 0 0 0 0 0 0 PRESSAVG: 67500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67500 0 0 0 0 0 0 0 0 0 ENERGY: 67500 2836.9879 3305.9508 3235.5155 319.6053 -39.5496 -799.5656 0.0000 9614.1109 4372.5187 22845.5738 299.4898 18473.0551 22880.6681 298.2264 PRESSURE: 67600 0 0 0 0 0 0 0 0 0 GPRESSURE: 67600 0 0 0 0 0 0 0 0 0 PRESSAVG: 67600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67600 0 0 0 0 0 0 0 0 0 ENERGY: 67600 2740.5227 3311.7793 3268.5432 295.5281 -39.4585 -773.3116 0.0000 9620.8556 4380.7572 22805.2160 300.0541 18424.4588 22845.2433 299.0632 PRESSURE: 67700 0 0 0 0 0 0 0 0 0 GPRESSURE: 67700 0 0 0 0 0 0 0 0 0 PRESSAVG: 67700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67700 0 0 0 0 0 0 0 0 0 ENERGY: 67700 2896.2842 3368.6963 3215.0629 306.8996 -40.4126 -835.5005 0.0000 9618.9287 4335.4245 22865.3830 296.9491 18529.9585 22899.1691 299.7791 PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 PRESSAVG: 67800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67800 0 0 0 0 0 0 0 0 0 ENERGY: 67800 2882.6280 3337.6484 3227.9436 313.5841 -39.0506 -868.5198 0.0000 9630.9676 4286.4616 22771.6630 293.5954 18485.2014 22810.0491 299.5565 PRESSURE: 67900 0 0 0 0 0 0 0 0 0 GPRESSURE: 67900 0 0 0 0 0 0 0 0 0 PRESSAVG: 67900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67900 0 0 0 0 0 0 0 0 0 ENERGY: 67900 2797.1532 3382.5694 3201.9130 305.7946 -40.7474 -844.0918 0.0000 9607.0652 4371.4882 22781.1443 299.4192 18409.6561 22820.7920 297.2203 PRESSURE: 68000 0 0 0 0 0 0 0 0 0 GPRESSURE: 68000 0 0 0 0 0 0 0 0 0 PRESSAVG: 68000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68000 0 0 0 0 0 0 0 0 0 TIMING: 68000 CPU: 1042.43, 0.0146498/step Wall: 1049.01, 0.0147418/step, 0.548724 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 2842.1218 3332.6578 3245.5302 315.3878 -40.6828 -846.9320 0.0000 9607.8484 4288.9434 22744.8746 293.7654 18455.9311 22779.1359 297.4471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68100 0 0 0 0 0 0 0 0 0 GPRESSURE: 68100 0 0 0 0 0 0 0 0 0 PRESSAVG: 68100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68100 0 0 0 0 0 0 0 0 0 ENERGY: 68100 2836.0734 3281.2902 3253.9901 315.4227 -39.8094 -852.9196 0.0000 9615.7001 4389.6943 22799.4419 300.6662 18409.7476 22847.0413 296.7810 PRESSURE: 68200 0 0 0 0 0 0 0 0 0 GPRESSURE: 68200 0 0 0 0 0 0 0 0 0 PRESSAVG: 68200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68200 0 0 0 0 0 0 0 0 0 ENERGY: 68200 2875.0644 3305.0734 3264.7967 292.9778 -41.1183 -870.5762 0.0000 9617.4197 4465.1208 22908.7583 305.8324 18443.6375 22948.9304 299.6193 LDB: ============= START OF LOAD BALANCING ============== 1053.48 LDB: ============== END OF LOAD BALANCING =============== 1053.48 LDB: =============== DONE WITH MIGRATION ================ 1053.48 PRESSURE: 68300 0 0 0 0 0 0 0 0 0 GPRESSURE: 68300 0 0 0 0 0 0 0 0 0 PRESSAVG: 68300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68300 0 0 0 0 0 0 0 0 0 ENERGY: 68300 2881.6066 3304.3936 3287.3885 309.4834 -40.6408 -836.9418 0.0000 9588.7505 4373.4113 22867.4513 299.5509 18494.0400 22906.2139 301.7227 LDB: ============= START OF LOAD BALANCING ============== 1055.02 LDB: ============== END OF LOAD BALANCING =============== 1055.02 LDB: =============== DONE WITH MIGRATION ================ 1055.02 PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 PRESSAVG: 68400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68400 0 0 0 0 0 0 0 0 0 ENERGY: 68400 2819.0083 3294.0696 3279.5500 326.6114 -39.3305 -806.1653 0.0000 9588.5903 4383.5452 22845.8790 300.2450 18462.3338 22894.1121 301.0134 PRESSURE: 68500 0 0 0 0 0 0 0 0 0 GPRESSURE: 68500 0 0 0 0 0 0 0 0 0 PRESSAVG: 68500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68500 0 0 0 0 0 0 0 0 0 ENERGY: 68500 2869.8622 3247.8593 3265.8741 318.0959 -40.8937 -821.3322 0.0000 9597.0620 4363.2241 22799.7518 298.8532 18436.5276 22837.2887 298.0092 PRESSURE: 68600 0 0 0 0 0 0 0 0 0 GPRESSURE: 68600 0 0 0 0 0 0 0 0 0 PRESSAVG: 68600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68600 0 0 0 0 0 0 0 0 0 ENERGY: 68600 2779.7465 3369.7242 3227.2854 305.9810 -40.4335 -828.0872 0.0000 9607.7465 4350.1192 22772.0819 297.9556 18421.9627 22811.4362 297.0675 PRESSURE: 68700 0 0 0 0 0 0 0 0 0 GPRESSURE: 68700 0 0 0 0 0 0 0 0 0 PRESSAVG: 68700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68700 0 0 0 0 0 0 0 0 0 ENERGY: 68700 2823.7939 3315.9789 3257.4913 274.7413 -41.2877 -836.6481 0.0000 9607.8784 4293.3372 22695.2852 294.0664 18401.9480 22734.5827 296.5787 PRESSURE: 68800 0 0 0 0 0 0 0 0 0 GPRESSURE: 68800 0 0 0 0 0 0 0 0 0 PRESSAVG: 68800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68800 0 0 0 0 0 0 0 0 0 ENERGY: 68800 2906.5605 3350.2112 3243.3840 287.1204 -42.3016 -829.3727 0.0000 9611.7092 4285.5587 22812.8697 293.5336 18527.3109 22853.5132 297.0045 PRESSURE: 68900 0 0 0 0 0 0 0 0 0 GPRESSURE: 68900 0 0 0 0 0 0 0 0 0 PRESSAVG: 68900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68900 0 0 0 0 0 0 0 0 0 ENERGY: 68900 2841.7888 3295.4717 3279.3136 313.4700 -40.5136 -796.7095 0.0000 9612.1436 4334.2813 22839.2459 296.8708 18504.9647 22877.0578 298.9882 PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 PRESSAVG: 69000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69000 0 0 0 0 0 0 0 0 0 TIMING: 69000 CPU: 1057.41, 0.0149757/step Wall: 1064.08, 0.0150693/step, 0.556729 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 2821.4006 3306.8067 3239.8269 302.9312 -40.9425 -821.4602 0.0000 9627.3460 4333.8850 22769.7939 296.8436 18435.9088 22810.3478 296.8097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69100 0 0 0 0 0 0 0 0 0 GPRESSURE: 69100 0 0 0 0 0 0 0 0 0 PRESSAVG: 69100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69100 0 0 0 0 0 0 0 0 0 ENERGY: 69100 2844.8577 3270.4118 3260.9083 333.9915 -40.3735 -817.1800 0.0000 9622.5239 4323.6756 22798.8153 296.1443 18475.1397 22830.6241 299.2068 PRESSURE: 69200 0 0 0 0 0 0 0 0 0 GPRESSURE: 69200 0 0 0 0 0 0 0 0 0 PRESSAVG: 69200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69200 0 0 0 0 0 0 0 0 0 ENERGY: 69200 2846.0949 3224.4891 3262.2112 290.8291 -40.1726 -784.6586 0.0000 9614.7770 4335.3924 22748.9626 296.9469 18413.5702 22789.3069 297.3758 PRESSURE: 69300 0 0 0 0 0 0 0 0 0 GPRESSURE: 69300 0 0 0 0 0 0 0 0 0 PRESSAVG: 69300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69300 0 0 0 0 0 0 0 0 0 ENERGY: 69300 2851.1251 3269.0668 3214.8844 298.2684 -40.7725 -752.8292 0.0000 9587.5570 4347.3259 22774.6258 297.7642 18427.3000 22809.9370 297.1592 PRESSURE: 69400 0 0 0 0 0 0 0 0 0 GPRESSURE: 69400 0 0 0 0 0 0 0 0 0 PRESSAVG: 69400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69400 0 0 0 0 0 0 0 0 0 ENERGY: 69400 2864.2348 3235.7261 3245.9633 302.4086 -41.1273 -748.3461 0.0000 9556.2846 4358.3343 22773.4784 298.5183 18415.1440 22812.1321 299.1342 PRESSURE: 69500 0 0 0 0 0 0 0 0 0 GPRESSURE: 69500 0 0 0 0 0 0 0 0 0 PRESSAVG: 69500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69500 0 0 0 0 0 0 0 0 0 ENERGY: 69500 2764.3811 3298.4559 3275.7344 305.6896 -40.1992 -754.6237 0.0000 9565.5302 4358.1070 22773.0753 298.5027 18414.9684 22808.2730 298.2673 PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 PRESSAVG: 69600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69600 0 0 0 0 0 0 0 0 0 ENERGY: 69600 2773.3015 3267.1146 3278.6526 289.2362 -39.7721 -812.5737 0.0000 9564.2559 4354.0110 22674.2259 298.2221 18320.2149 22713.4322 297.3473 PRESSURE: 69700 0 0 0 0 0 0 0 0 0 GPRESSURE: 69700 0 0 0 0 0 0 0 0 0 PRESSAVG: 69700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69700 0 0 0 0 0 0 0 0 0 ENERGY: 69700 2819.4627 3290.0536 3229.2542 311.8744 -40.7285 -794.2172 0.0000 9582.8204 4371.1025 22769.6222 299.3928 18398.5197 22813.2504 296.7187 PRESSURE: 69800 0 0 0 0 0 0 0 0 0 GPRESSURE: 69800 0 0 0 0 0 0 0 0 0 PRESSAVG: 69800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69800 0 0 0 0 0 0 0 0 0 ENERGY: 69800 2803.4474 3299.1310 3229.4965 322.7303 -41.2798 -757.1011 0.0000 9591.5905 4345.8276 22793.8423 297.6616 18448.0148 22832.2605 299.6720 PRESSURE: 69900 0 0 0 0 0 0 0 0 0 GPRESSURE: 69900 0 0 0 0 0 0 0 0 0 PRESSAVG: 69900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69900 0 0 0 0 0 0 0 0 0 ENERGY: 69900 2853.9621 3298.7716 3245.4843 301.8557 -41.3889 -767.8943 0.0000 9593.0721 4335.3095 22819.1721 296.9412 18483.8626 22854.5906 299.2043 PRESSURE: 70000 0 0 0 0 0 0 0 0 0 GPRESSURE: 70000 0 0 0 0 0 0 0 0 0 PRESSAVG: 70000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70000 0 0 0 0 0 0 0 0 0 TIMING: 70000 CPU: 1072.16, 0.014756/step Wall: 1078.93, 0.0148486/step, 0.54445 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 2872.4010 3372.6624 3231.5563 332.6218 -41.1266 -815.5931 0.0000 9575.4520 4336.2124 22864.1863 297.0030 18527.9739 22905.5362 299.0927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70100 0 0 0 0 0 0 0 0 0 GPRESSURE: 70100 0 0 0 0 0 0 0 0 0 PRESSAVG: 70100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70100 0 0 0 0 0 0 0 0 0 ENERGY: 70100 2868.5992 3343.0555 3296.9915 286.4307 -41.5312 -843.7818 0.0000 9550.3814 4386.9477 22847.0929 300.4781 18460.1452 22889.7595 298.6107 PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 PRESSAVG: 70200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70200 0 0 0 0 0 0 0 0 0 ENERGY: 70200 2887.3563 3296.5215 3255.8321 312.3411 -40.2743 -802.6773 0.0000 9552.7966 4423.5606 22885.4567 302.9858 18461.8961 22932.5991 301.6773 PRESSURE: 70300 0 0 0 0 0 0 0 0 0 GPRESSURE: 70300 0 0 0 0 0 0 0 0 0 PRESSAVG: 70300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70300 0 0 0 0 0 0 0 0 0 ENERGY: 70300 2803.8439 3312.4508 3262.7187 325.0579 -38.6152 -785.6838 0.0000 9576.1086 4459.6471 22915.5281 305.4575 18455.8810 22959.4833 302.2388 PRESSURE: 70400 0 0 0 0 0 0 0 0 0 GPRESSURE: 70400 0 0 0 0 0 0 0 0 0 PRESSAVG: 70400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70400 0 0 0 0 0 0 0 0 0 ENERGY: 70400 2851.9747 3323.0680 3287.3602 310.3534 -39.6628 -801.2902 0.0000 9566.4454 4484.0061 22982.2548 307.1260 18498.2488 23019.8485 303.3659 PRESSURE: 70500 0 0 0 0 0 0 0 0 0 GPRESSURE: 70500 0 0 0 0 0 0 0 0 0 PRESSAVG: 70500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70500 0 0 0 0 0 0 0 0 0 ENERGY: 70500 2796.0573 3364.5771 3280.7237 313.1340 -41.4364 -794.2213 0.0000 9552.1596 4409.6126 22880.6066 302.0305 18470.9941 22919.7523 303.7092 PRESSURE: 70600 0 0 0 0 0 0 0 0 0 GPRESSURE: 70600 0 0 0 0 0 0 0 0 0 PRESSAVG: 70600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70600 0 0 0 0 0 0 0 0 0 ENERGY: 70600 2866.7677 3293.1412 3298.5159 299.0450 -40.1919 -796.8300 0.0000 9556.9747 4442.4078 22919.8303 304.2767 18477.4226 22962.3818 301.5554 PRESSURE: 70700 0 0 0 0 0 0 0 0 0 GPRESSURE: 70700 0 0 0 0 0 0 0 0 0 PRESSAVG: 70700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70700 0 0 0 0 0 0 0 0 0 ENERGY: 70700 2899.7410 3393.7451 3276.7806 320.2715 -40.6247 -778.5019 0.0000 9563.3764 4338.8986 22973.6867 297.1870 18634.7881 23019.0848 303.7339 PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 PRESSAVG: 70800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70800 0 0 0 0 0 0 0 0 0 ENERGY: 70800 2805.7126 3275.7212 3284.7005 320.2473 -40.4902 -759.8817 0.0000 9566.5810 4428.3652 22880.9560 303.3149 18452.5908 22922.6522 303.1175 PRESSURE: 70900 0 0 0 0 0 0 0 0 0 GPRESSURE: 70900 0 0 0 0 0 0 0 0 0 PRESSAVG: 70900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70900 0 0 0 0 0 0 0 0 0 ENERGY: 70900 2884.7102 3326.7357 3237.3385 302.0226 -40.7514 -774.8484 0.0000 9569.9634 4336.2751 22841.4456 297.0073 18505.1706 22889.2175 300.7711 PRESSURE: 71000 0 0 0 0 0 0 0 0 0 GPRESSURE: 71000 0 0 0 0 0 0 0 0 0 PRESSAVG: 71000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71000 0 0 0 0 0 0 0 0 0 TIMING: 71000 CPU: 1086.84, 0.0146739/step Wall: 1093.69, 0.0147662/step, 0.537325 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 2831.1662 3321.8104 3240.9234 296.2907 -41.0887 -833.4655 0.0000 9604.6272 4469.7684 22890.0320 306.1508 18420.2636 22926.9606 301.1052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71100 0 0 0 0 0 0 0 0 0 GPRESSURE: 71100 0 0 0 0 0 0 0 0 0 PRESSAVG: 71100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71100 0 0 0 0 0 0 0 0 0 ENERGY: 71100 2927.7616 3345.1241 3283.9505 304.0004 -41.6295 -850.1731 0.0000 9591.6687 4372.1874 22932.8900 299.4671 18560.7026 22980.6602 302.0908 PRESSURE: 71200 0 0 0 0 0 0 0 0 0 GPRESSURE: 71200 0 0 0 0 0 0 0 0 0 PRESSAVG: 71200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71200 0 0 0 0 0 0 0 0 0 ENERGY: 71200 2865.1519 3306.0103 3247.4993 320.1590 -41.0898 -823.5108 0.0000 9563.9623 4385.6531 22823.8353 300.3894 18438.1822 22868.8151 301.5739 PRESSURE: 71300 0 0 0 0 0 0 0 0 0 GPRESSURE: 71300 0 0 0 0 0 0 0 0 0 PRESSAVG: 71300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71300 0 0 0 0 0 0 0 0 0 ENERGY: 71300 2819.9956 3388.4802 3248.0090 329.3174 -39.4724 -788.1421 0.0000 9555.0016 4384.5557 22897.7449 300.3142 18513.1893 22938.3258 298.6611 PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 PRESSAVG: 71400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71400 0 0 0 0 0 0 0 0 0 ENERGY: 71400 2789.5524 3283.2066 3263.1718 313.8146 -40.1175 -741.1111 0.0000 9552.9444 4434.8247 22856.2859 303.7574 18421.4612 22888.3603 301.4129 PRESSURE: 71500 0 0 0 0 0 0 0 0 0 GPRESSURE: 71500 0 0 0 0 0 0 0 0 0 PRESSAVG: 71500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71500 0 0 0 0 0 0 0 0 0 ENERGY: 71500 2873.7078 3276.0891 3294.6742 304.8467 -41.8931 -814.5680 0.0000 9571.3172 4379.7977 22843.9717 299.9884 18464.1740 22885.2173 300.1874 PRESSURE: 71600 0 0 0 0 0 0 0 0 0 GPRESSURE: 71600 0 0 0 0 0 0 0 0 0 PRESSAVG: 71600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71600 0 0 0 0 0 0 0 0 0 ENERGY: 71600 2840.3204 3292.3772 3281.1198 320.2724 -41.7731 -787.3622 0.0000 9570.4665 4368.7264 22844.1474 299.2300 18475.4210 22884.9967 301.1109 PRESSURE: 71700 0 0 0 0 0 0 0 0 0 GPRESSURE: 71700 0 0 0 0 0 0 0 0 0 PRESSAVG: 71700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71700 0 0 0 0 0 0 0 0 0 ENERGY: 71700 2852.0679 3301.7234 3232.7163 323.8946 -40.8561 -798.1594 0.0000 9584.2225 4439.1591 22894.7684 304.0542 18455.6093 22936.8888 300.4909 PRESSURE: 71800 0 0 0 0 0 0 0 0 0 GPRESSURE: 71800 0 0 0 0 0 0 0 0 0 PRESSAVG: 71800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71800 0 0 0 0 0 0 0 0 0 ENERGY: 71800 2839.3117 3308.5588 3284.0021 317.3681 -41.2715 -821.8180 0.0000 9582.6408 4377.6059 22846.3980 299.8382 18468.7921 22887.2221 301.8565 PRESSURE: 71900 0 0 0 0 0 0 0 0 0 GPRESSURE: 71900 0 0 0 0 0 0 0 0 0 PRESSAVG: 71900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71900 0 0 0 0 0 0 0 0 0 ENERGY: 71900 2870.0631 3260.3038 3262.3699 316.2032 -40.6269 -772.2420 0.0000 9563.6188 4452.3678 22912.0578 304.9589 18459.6900 22952.2357 302.2393 PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 PRESSAVG: 72000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72000 0 0 0 0 0 0 0 0 0 TIMING: 72000 CPU: 1101.54, 0.0147005/step Wall: 1108.48, 0.0147925/step, 0.534173 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 2903.4811 3242.6210 3276.6093 299.7508 -40.0227 -845.3702 0.0000 9545.4524 4480.9987 22863.5205 306.9200 18382.5217 22908.3732 302.9836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72100 0 0 0 0 0 0 0 0 0 GPRESSURE: 72100 0 0 0 0 0 0 0 0 0 PRESSAVG: 72100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72100 0 0 0 0 0 0 0 0 0 ENERGY: 72100 2812.1562 3268.1370 3269.1883 305.8910 -39.4533 -772.3650 0.0000 9581.7065 4434.6894 22859.9501 303.7481 18425.2607 22903.7515 301.4484 PRESSURE: 72200 0 0 0 0 0 0 0 0 0 GPRESSURE: 72200 0 0 0 0 0 0 0 0 0 PRESSAVG: 72200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72200 0 0 0 0 0 0 0 0 0 ENERGY: 72200 2861.1869 3327.3884 3267.6493 295.1912 -39.0293 -835.8269 0.0000 9609.4716 4299.5624 22785.5936 294.4927 18486.0312 22821.4312 298.4353 LDB: ============= START OF LOAD BALANCING ============== 1113.02 LDB: ============== END OF LOAD BALANCING =============== 1113.02 LDB: =============== DONE WITH MIGRATION ================ 1113.02 PRESSURE: 72300 0 0 0 0 0 0 0 0 0 GPRESSURE: 72300 0 0 0 0 0 0 0 0 0 PRESSAVG: 72300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72300 0 0 0 0 0 0 0 0 0 ENERGY: 72300 2800.3988 3331.4063 3257.8543 296.8134 -39.7307 -796.1305 0.0000 9611.8265 4360.8846 22823.3227 298.6929 18462.4381 22858.7869 298.0847 LDB: ============= START OF LOAD BALANCING ============== 1114.52 LDB: ============== END OF LOAD BALANCING =============== 1114.52 LDB: =============== DONE WITH MIGRATION ================ 1114.52 PRESSURE: 72400 0 0 0 0 0 0 0 0 0 GPRESSURE: 72400 0 0 0 0 0 0 0 0 0 PRESSAVG: 72400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72400 0 0 0 0 0 0 0 0 0 ENERGY: 72400 2820.4162 3352.0436 3242.0469 287.9614 -39.6102 -811.0707 0.0000 9584.5832 4320.0999 22756.4702 295.8994 18436.3703 22799.3007 299.4245 PRESSURE: 72500 0 0 0 0 0 0 0 0 0 GPRESSURE: 72500 0 0 0 0 0 0 0 0 0 PRESSAVG: 72500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72500 0 0 0 0 0 0 0 0 0 ENERGY: 72500 2852.7026 3266.7163 3236.2327 293.7847 -40.7939 -765.2728 0.0000 9585.3329 4314.3045 22743.0070 295.5025 18428.7025 22781.5744 298.9178 PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 PRESSAVG: 72600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72600 0 0 0 0 0 0 0 0 0 ENERGY: 72600 2772.4857 3251.4562 3254.1573 310.2072 -39.5715 -724.9115 0.0000 9576.8736 4378.0930 22778.7901 299.8716 18400.6971 22817.7366 296.4886 PRESSURE: 72700 0 0 0 0 0 0 0 0 0 GPRESSURE: 72700 0 0 0 0 0 0 0 0 0 PRESSAVG: 72700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72700 0 0 0 0 0 0 0 0 0 ENERGY: 72700 2830.5274 3300.4466 3249.7483 320.0163 -39.1463 -779.4286 0.0000 9561.4232 4302.8931 22746.4801 294.7209 18443.5870 22785.7257 297.6254 PRESSURE: 72800 0 0 0 0 0 0 0 0 0 GPRESSURE: 72800 0 0 0 0 0 0 0 0 0 PRESSAVG: 72800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72800 0 0 0 0 0 0 0 0 0 ENERGY: 72800 2843.6417 3278.3402 3260.4988 293.5743 -40.0749 -794.3515 0.0000 9553.6647 4388.3051 22783.5984 300.5711 18395.2934 22825.8254 297.0809 PRESSURE: 72900 0 0 0 0 0 0 0 0 0 GPRESSURE: 72900 0 0 0 0 0 0 0 0 0 PRESSAVG: 72900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72900 0 0 0 0 0 0 0 0 0 ENERGY: 72900 2761.1838 3263.7248 3268.0379 313.3516 -40.2747 -769.1627 0.0000 9577.5947 4421.6804 22796.1359 302.8571 18374.4555 22839.6394 298.8017 PRESSURE: 73000 0 0 0 0 0 0 0 0 0 GPRESSURE: 73000 0 0 0 0 0 0 0 0 0 PRESSAVG: 73000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73000 0 0 0 0 0 0 0 0 0 TIMING: 73000 CPU: 1116.17, 0.0146312/step Wall: 1123.21, 0.0147229/step, 0.52757 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 2808.4663 3254.8977 3258.5775 289.3013 -38.7475 -766.0729 0.0000 9596.4685 4430.9905 22833.8814 303.4947 18402.8909 22871.1038 299.5026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73100 0 0 0 0 0 0 0 0 0 GPRESSURE: 73100 0 0 0 0 0 0 0 0 0 PRESSAVG: 73100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73100 0 0 0 0 0 0 0 0 0 ENERGY: 73100 2845.9508 3279.3377 3268.8883 292.9412 -39.6986 -866.0029 0.0000 9621.8654 4405.4738 22808.7557 301.7470 18403.2819 22850.3806 299.2589 PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 PRESSAVG: 73200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73200 0 0 0 0 0 0 0 0 0 ENERGY: 73200 2851.4044 3276.1104 3274.0435 318.3105 -38.4517 -777.0097 0.0000 9600.8803 4318.5193 22823.8071 295.7912 18505.2878 22859.2208 298.6052 PRESSURE: 73300 0 0 0 0 0 0 0 0 0 GPRESSURE: 73300 0 0 0 0 0 0 0 0 0 PRESSAVG: 73300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73300 0 0 0 0 0 0 0 0 0 ENERGY: 73300 2862.3667 3268.9206 3248.8388 310.2839 -40.1045 -777.8012 0.0000 9585.7680 4384.8922 22843.1646 300.3373 18458.2724 22877.8555 299.5603 PRESSURE: 73400 0 0 0 0 0 0 0 0 0 GPRESSURE: 73400 0 0 0 0 0 0 0 0 0 PRESSAVG: 73400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73400 0 0 0 0 0 0 0 0 0 ENERGY: 73400 2852.1045 3332.4614 3304.6484 305.0955 -41.9414 -850.9817 0.0000 9580.0163 4334.4476 22815.8506 296.8822 18481.4031 22858.7435 299.4337 PRESSURE: 73500 0 0 0 0 0 0 0 0 0 GPRESSURE: 73500 0 0 0 0 0 0 0 0 0 PRESSAVG: 73500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73500 0 0 0 0 0 0 0 0 0 ENERGY: 73500 2872.6590 3275.4567 3300.4696 319.3644 -39.8129 -800.5504 0.0000 9575.4244 4354.5710 22857.5819 298.2605 18503.0109 22890.3355 299.7463 PRESSURE: 73600 0 0 0 0 0 0 0 0 0 GPRESSURE: 73600 0 0 0 0 0 0 0 0 0 PRESSAVG: 73600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73600 0 0 0 0 0 0 0 0 0 ENERGY: 73600 2845.0760 3332.2508 3283.5372 302.2417 -39.5069 -811.2993 0.0000 9571.4951 4387.9895 22871.7842 300.5494 18483.7947 22914.4888 300.3458 PRESSURE: 73700 0 0 0 0 0 0 0 0 0 GPRESSURE: 73700 0 0 0 0 0 0 0 0 0 PRESSAVG: 73700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73700 0 0 0 0 0 0 0 0 0 ENERGY: 73700 2903.7233 3263.6728 3254.9931 298.8801 -40.6747 -781.6860 0.0000 9561.3131 4381.9777 22842.1993 300.1377 18460.2216 22881.4824 301.1371 PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 PRESSAVG: 73800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73800 0 0 0 0 0 0 0 0 0 ENERGY: 73800 2844.9851 3346.2761 3289.5420 309.4193 -41.4934 -847.8126 0.0000 9564.8089 4421.1550 22886.8803 302.8211 18465.7254 22927.6446 303.0346 PRESSURE: 73900 0 0 0 0 0 0 0 0 0 GPRESSURE: 73900 0 0 0 0 0 0 0 0 0 PRESSAVG: 73900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73900 0 0 0 0 0 0 0 0 0 ENERGY: 73900 2812.0867 3302.6398 3256.0514 313.9265 -42.3397 -802.3372 0.0000 9566.9873 4423.6537 22830.6686 302.9922 18407.0149 22874.5643 302.6851 PRESSURE: 74000 0 0 0 0 0 0 0 0 0 GPRESSURE: 74000 0 0 0 0 0 0 0 0 0 PRESSAVG: 74000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74000 0 0 0 0 0 0 0 0 0 TIMING: 74000 CPU: 1131, 0.0148323/step Wall: 1138.13, 0.0149245/step, 0.530648 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 2886.8164 3349.2652 3253.1931 293.6733 -40.9800 -839.4841 0.0000 9582.9590 4308.5543 22793.9971 295.1086 18485.4429 22830.4659 300.7921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74100 0 0 0 0 0 0 0 0 0 GPRESSURE: 74100 0 0 0 0 0 0 0 0 0 PRESSAVG: 74100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74100 0 0 0 0 0 0 0 0 0 ENERGY: 74100 2808.0788 3279.8418 3272.1201 301.1547 -38.8261 -780.4606 0.0000 9591.2308 4355.4735 22788.6130 298.3223 18433.1395 22828.9421 298.9466 PRESSURE: 74200 0 0 0 0 0 0 0 0 0 GPRESSURE: 74200 0 0 0 0 0 0 0 0 0 PRESSAVG: 74200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74200 0 0 0 0 0 0 0 0 0 ENERGY: 74200 2818.1040 3370.9362 3239.6544 308.7027 -41.1586 -832.3418 0.0000 9595.6340 4410.6152 22870.1461 302.0992 18459.5309 22909.7237 300.6463 PRESSURE: 74300 0 0 0 0 0 0 0 0 0 GPRESSURE: 74300 0 0 0 0 0 0 0 0 0 PRESSAVG: 74300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74300 0 0 0 0 0 0 0 0 0 ENERGY: 74300 2890.1840 3306.5403 3282.8953 294.4667 -38.7256 -825.2521 0.0000 9611.0247 4374.3289 22895.4621 299.6138 18521.1332 22941.4885 300.7671 PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 PRESSAVG: 74400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74400 0 0 0 0 0 0 0 0 0 ENERGY: 74400 2857.9603 3317.1247 3246.4777 307.5029 -39.6591 -845.7791 0.0000 9608.0131 4388.1384 22839.7790 300.5596 18451.6406 22884.2197 301.2102 PRESSURE: 74500 0 0 0 0 0 0 0 0 0 GPRESSURE: 74500 0 0 0 0 0 0 0 0 0 PRESSAVG: 74500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74500 0 0 0 0 0 0 0 0 0 ENERGY: 74500 2905.3902 3238.3484 3268.4550 312.3548 -38.4916 -781.3103 0.0000 9598.3288 4353.2159 22856.2912 298.1677 18503.0753 22895.2245 300.6778 PRESSURE: 74600 0 0 0 0 0 0 0 0 0 GPRESSURE: 74600 0 0 0 0 0 0 0 0 0 PRESSAVG: 74600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74600 0 0 0 0 0 0 0 0 0 ENERGY: 74600 2853.2716 3345.8073 3252.6259 318.2358 -38.7654 -807.4350 0.0000 9591.7960 4344.3653 22859.9014 297.5615 18515.5362 22903.5701 301.1479 PRESSURE: 74700 0 0 0 0 0 0 0 0 0 GPRESSURE: 74700 0 0 0 0 0 0 0 0 0 PRESSAVG: 74700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74700 0 0 0 0 0 0 0 0 0 ENERGY: 74700 2844.6313 3353.3966 3242.9364 297.1636 -39.5027 -806.8835 0.0000 9596.0661 4395.3552 22883.1628 301.0539 18487.8076 22929.5518 301.0840 PRESSURE: 74800 0 0 0 0 0 0 0 0 0 GPRESSURE: 74800 0 0 0 0 0 0 0 0 0 PRESSAVG: 74800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74800 0 0 0 0 0 0 0 0 0 ENERGY: 74800 2876.2478 3393.8650 3279.2781 318.8107 -39.5961 -859.4575 0.0000 9598.6160 4385.3176 22953.0817 300.3664 18567.7641 22995.2071 301.5485 PRESSURE: 74900 0 0 0 0 0 0 0 0 0 GPRESSURE: 74900 0 0 0 0 0 0 0 0 0 PRESSAVG: 74900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74900 0 0 0 0 0 0 0 0 0 ENERGY: 74900 2863.0150 3288.0652 3264.5689 310.7604 -37.9449 -777.7468 0.0000 9564.5540 4449.3778 22924.6496 304.7542 18475.2718 22961.2134 302.7254 PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 PRESSAVG: 75000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75000 0 0 0 0 0 0 0 0 0 TIMING: 75000 CPU: 1145.51, 0.0145042/step Wall: 1152.73, 0.0145963/step, 0.514924 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 2828.6810 3329.0232 3266.0598 312.4510 -38.3882 -761.9189 0.0000 9582.8048 4327.0544 22845.7670 296.3758 18518.7126 22886.0929 302.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75100 0 0 0 0 0 0 0 0 0 GPRESSURE: 75100 0 0 0 0 0 0 0 0 0 PRESSAVG: 75100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75100 0 0 0 0 0 0 0 0 0 ENERGY: 75100 2807.4470 3278.9230 3252.0625 312.9043 -40.1277 -786.0728 0.0000 9574.2667 4480.9316 22880.3346 306.9154 18399.4030 22925.7395 301.4130 PRESSURE: 75200 0 0 0 0 0 0 0 0 0 GPRESSURE: 75200 0 0 0 0 0 0 0 0 0 PRESSAVG: 75200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75200 0 0 0 0 0 0 0 0 0 ENERGY: 75200 2894.1425 3317.1868 3249.7010 311.4708 -40.5887 -817.7370 0.0000 9572.8272 4410.2569 22897.2596 302.0746 18487.0027 22936.3418 300.6344 PRESSURE: 75300 0 0 0 0 0 0 0 0 0 GPRESSURE: 75300 0 0 0 0 0 0 0 0 0 PRESSAVG: 75300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75300 0 0 0 0 0 0 0 0 0 ENERGY: 75300 2804.4091 3304.7863 3262.1044 309.8277 -39.8399 -783.3640 0.0000 9610.4793 4389.6001 22858.0030 300.6598 18468.4029 22896.9040 300.9206 PRESSURE: 75400 0 0 0 0 0 0 0 0 0 GPRESSURE: 75400 0 0 0 0 0 0 0 0 0 PRESSAVG: 75400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75400 0 0 0 0 0 0 0 0 0 ENERGY: 75400 2901.4193 3263.7937 3237.6814 300.8921 -39.5862 -840.3594 0.0000 9618.6722 4367.2151 22809.7283 299.1265 18442.5132 22851.9877 301.8980 PRESSURE: 75500 0 0 0 0 0 0 0 0 0 GPRESSURE: 75500 0 0 0 0 0 0 0 0 0 PRESSAVG: 75500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75500 0 0 0 0 0 0 0 0 0 ENERGY: 75500 2898.9938 3273.3076 3267.6104 285.0010 -40.8093 -841.8347 0.0000 9597.0608 4366.4730 22805.8025 299.0757 18439.3295 22849.6120 298.7952 PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 PRESSAVG: 75600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75600 0 0 0 0 0 0 0 0 0 ENERGY: 75600 2793.1159 3292.6021 3253.3562 312.1076 -40.1690 -826.8713 0.0000 9579.0490 4356.3143 22719.5048 298.3799 18363.1905 22764.5415 296.8593 PRESSURE: 75700 0 0 0 0 0 0 0 0 0 GPRESSURE: 75700 0 0 0 0 0 0 0 0 0 PRESSAVG: 75700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75700 0 0 0 0 0 0 0 0 0 ENERGY: 75700 2801.3203 3305.7000 3203.0393 306.4282 -40.1691 -807.2283 0.0000 9578.9805 4308.1233 22656.1941 295.0791 18348.0708 22694.6809 296.8975 PRESSURE: 75800 0 0 0 0 0 0 0 0 0 GPRESSURE: 75800 0 0 0 0 0 0 0 0 0 PRESSAVG: 75800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75800 0 0 0 0 0 0 0 0 0 ENERGY: 75800 2814.9135 3233.9511 3238.7994 301.8884 -40.6437 -806.9509 0.0000 9595.0329 4235.5533 22572.5440 290.1085 18336.9907 22608.9549 292.8471 PRESSURE: 75900 0 0 0 0 0 0 0 0 0 GPRESSURE: 75900 0 0 0 0 0 0 0 0 0 PRESSAVG: 75900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75900 0 0 0 0 0 0 0 0 0 ENERGY: 75900 2846.6064 3222.6037 3246.8607 309.1700 -38.3798 -809.2909 0.0000 9583.6132 4256.0547 22617.2380 291.5127 18361.1832 22659.7192 292.2208 PRESSURE: 76000 0 0 0 0 0 0 0 0 0 GPRESSURE: 76000 0 0 0 0 0 0 0 0 0 PRESSAVG: 76000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76000 0 0 0 0 0 0 0 0 0 TIMING: 76000 CPU: 1160.06, 0.0145531/step Wall: 1167.37, 0.0146423/step, 0.51248 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 2802.4571 3335.1484 3226.7413 308.5849 -39.3913 -836.0198 0.0000 9595.3628 4237.5676 22630.4512 290.2465 18392.8836 22671.2359 294.1077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76100 0 0 0 0 0 0 0 0 0 GPRESSURE: 76100 0 0 0 0 0 0 0 0 0 PRESSAVG: 76100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76100 0 0 0 0 0 0 0 0 0 ENERGY: 76100 2836.0044 3273.1992 3231.4065 335.0286 -40.8497 -773.5510 0.0000 9603.0143 4255.1979 22719.4504 291.4541 18464.2525 22752.0453 295.3983 PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 PRESSAVG: 76200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76200 0 0 0 0 0 0 0 0 0 ENERGY: 76200 2834.8099 3265.8139 3260.2959 303.6429 -39.5974 -820.6616 0.0000 9615.7999 4256.5689 22676.6724 291.5480 18420.1035 22711.4100 294.4718 LDB: ============= START OF LOAD BALANCING ============== 1171.94 LDB: ============== END OF LOAD BALANCING =============== 1171.94 LDB: =============== DONE WITH MIGRATION ================ 1171.94 PRESSURE: 76300 0 0 0 0 0 0 0 0 0 GPRESSURE: 76300 0 0 0 0 0 0 0 0 0 PRESSAVG: 76300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76300 0 0 0 0 0 0 0 0 0 ENERGY: 76300 2791.0055 3262.8140 3230.0023 309.4252 -40.3260 -830.2897 0.0000 9611.1269 4324.0961 22657.8543 296.1732 18333.7582 22701.5403 293.6497 LDB: ============= START OF LOAD BALANCING ============== 1173.43 LDB: ============== END OF LOAD BALANCING =============== 1173.43 LDB: =============== DONE WITH MIGRATION ================ 1173.43 PRESSURE: 76400 0 0 0 0 0 0 0 0 0 GPRESSURE: 76400 0 0 0 0 0 0 0 0 0 PRESSAVG: 76400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76400 0 0 0 0 0 0 0 0 0 ENERGY: 76400 2818.5446 3265.5235 3223.9712 307.7780 -39.9460 -850.4388 0.0000 9629.9605 4352.9738 22708.3667 298.1511 18355.3930 22747.3077 295.3017 PRESSURE: 76500 0 0 0 0 0 0 0 0 0 GPRESSURE: 76500 0 0 0 0 0 0 0 0 0 PRESSAVG: 76500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76500 0 0 0 0 0 0 0 0 0 ENERGY: 76500 2840.6740 3249.0026 3244.8915 302.3197 -38.8251 -791.3604 0.0000 9616.2159 4283.2335 22706.1517 293.3743 18422.9182 22747.0802 295.0562 PRESSURE: 76600 0 0 0 0 0 0 0 0 0 GPRESSURE: 76600 0 0 0 0 0 0 0 0 0 PRESSAVG: 76600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76600 0 0 0 0 0 0 0 0 0 ENERGY: 76600 2757.3589 3276.5434 3234.8416 307.2345 -40.7949 -792.7547 0.0000 9619.2190 4334.8122 22696.4600 296.9071 18361.6478 22735.6894 294.4865 PRESSURE: 76700 0 0 0 0 0 0 0 0 0 GPRESSURE: 76700 0 0 0 0 0 0 0 0 0 PRESSAVG: 76700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76700 0 0 0 0 0 0 0 0 0 ENERGY: 76700 2785.1521 3285.0946 3245.5936 302.7144 -40.6531 -817.2359 0.0000 9615.7255 4329.9734 22706.3646 296.5757 18376.3912 22745.2869 294.8707 PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 PRESSAVG: 76800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76800 0 0 0 0 0 0 0 0 0 ENERGY: 76800 2790.2895 3325.1854 3240.0507 291.5295 -41.3681 -761.2412 0.0000 9582.1648 4301.6650 22728.2755 294.6368 18426.6105 22766.5479 296.8392 PRESSURE: 76900 0 0 0 0 0 0 0 0 0 GPRESSURE: 76900 0 0 0 0 0 0 0 0 0 PRESSAVG: 76900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76900 0 0 0 0 0 0 0 0 0 ENERGY: 76900 2795.6642 3297.0103 3212.4743 326.1639 -41.1360 -855.0006 0.0000 9592.1558 4417.5153 22744.8472 302.5718 18327.3319 22782.7620 295.3505 PRESSURE: 77000 0 0 0 0 0 0 0 0 0 GPRESSURE: 77000 0 0 0 0 0 0 0 0 0 PRESSAVG: 77000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77000 0 0 0 0 0 0 0 0 0 TIMING: 77000 CPU: 1174.85, 0.0147876/step Wall: 1182.25, 0.014881/step, 0.516703 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 2807.2786 3269.5431 3242.5021 331.0447 -40.1675 -792.5552 0.0000 9573.5923 4371.8821 22763.1201 299.4462 18391.2380 22799.5092 298.8310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77100 0 0 0 0 0 0 0 0 0 GPRESSURE: 77100 0 0 0 0 0 0 0 0 0 PRESSAVG: 77100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77100 0 0 0 0 0 0 0 0 0 ENERGY: 77100 2827.6107 3310.2187 3223.0905 308.7918 -40.3984 -860.9159 0.0000 9575.0963 4373.3547 22716.8484 299.5471 18343.4937 22762.9489 295.7106 PRESSURE: 77200 0 0 0 0 0 0 0 0 0 GPRESSURE: 77200 0 0 0 0 0 0 0 0 0 PRESSAVG: 77200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77200 0 0 0 0 0 0 0 0 0 ENERGY: 77200 2784.1048 3330.6341 3253.0399 314.5721 -38.1774 -793.2717 0.0000 9525.8659 4366.5147 22743.2823 299.0786 18376.7676 22785.8729 297.1899 PRESSURE: 77300 0 0 0 0 0 0 0 0 0 GPRESSURE: 77300 0 0 0 0 0 0 0 0 0 PRESSAVG: 77300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77300 0 0 0 0 0 0 0 0 0 ENERGY: 77300 2802.9657 3312.4770 3261.6322 327.9897 -39.8131 -794.4361 0.0000 9528.2288 4322.9864 22722.0307 296.0971 18399.0442 22756.5029 297.1249 PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 PRESSAVG: 77400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77400 0 0 0 0 0 0 0 0 0 ENERGY: 77400 2865.4365 3270.0094 3271.2207 313.6837 -40.4299 -875.7815 0.0000 9579.5783 4311.3592 22695.0764 295.3008 18383.7172 22737.1112 296.3007 PRESSURE: 77500 0 0 0 0 0 0 0 0 0 GPRESSURE: 77500 0 0 0 0 0 0 0 0 0 PRESSAVG: 77500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77500 0 0 0 0 0 0 0 0 0 ENERGY: 77500 2810.5892 3329.7631 3231.8287 316.9566 -39.5376 -851.5746 0.0000 9589.9280 4366.0941 22754.0475 299.0497 18387.9535 22790.8901 295.9462 PRESSURE: 77600 0 0 0 0 0 0 0 0 0 GPRESSURE: 77600 0 0 0 0 0 0 0 0 0 PRESSAVG: 77600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77600 0 0 0 0 0 0 0 0 0 ENERGY: 77600 2752.6399 3351.1630 3260.5680 299.8683 -39.5513 -836.8369 0.0000 9593.0619 4303.6591 22684.5719 294.7733 18380.9129 22723.8427 296.9504 PRESSURE: 77700 0 0 0 0 0 0 0 0 0 GPRESSURE: 77700 0 0 0 0 0 0 0 0 0 PRESSAVG: 77700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77700 0 0 0 0 0 0 0 0 0 ENERGY: 77700 2798.3667 3311.8449 3242.0818 314.4530 -39.2954 -784.3544 0.0000 9592.9787 4328.1365 22764.2118 296.4499 18436.0753 22801.8292 296.2224 PRESSURE: 77800 0 0 0 0 0 0 0 0 0 GPRESSURE: 77800 0 0 0 0 0 0 0 0 0 PRESSAVG: 77800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77800 0 0 0 0 0 0 0 0 0 ENERGY: 77800 2828.8319 3337.3015 3254.4687 294.5692 -39.1405 -799.8500 0.0000 9578.7028 4379.3736 22834.2571 299.9593 18454.8835 22875.6207 299.8886 PRESSURE: 77900 0 0 0 0 0 0 0 0 0 GPRESSURE: 77900 0 0 0 0 0 0 0 0 0 PRESSAVG: 77900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77900 0 0 0 0 0 0 0 0 0 ENERGY: 77900 2825.7445 3366.4122 3230.6550 319.4146 -38.9211 -854.1352 0.0000 9584.8624 4409.7695 22843.8017 302.0412 18434.0322 22884.4818 300.4788 PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 PRESSAVG: 78000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78000 0 0 0 0 0 0 0 0 0 TIMING: 78000 CPU: 1189.31, 0.0144647/step Wall: 1196.81, 0.014555/step, 0.501337 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 2829.1754 3302.6150 3273.7257 307.6101 -41.4331 -830.5124 0.0000 9585.8510 4348.5666 22775.5984 297.8492 18427.0318 22813.7243 299.0562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78100 0 0 0 0 0 0 0 0 0 GPRESSURE: 78100 0 0 0 0 0 0 0 0 0 PRESSAVG: 78100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78100 0 0 0 0 0 0 0 0 0 ENERGY: 78100 2757.2407 3344.0744 3245.3964 291.2908 -42.7501 -829.2916 0.0000 9587.9817 4427.1359 22781.0783 303.2307 18353.9423 22816.3287 298.7224 PRESSURE: 78200 0 0 0 0 0 0 0 0 0 GPRESSURE: 78200 0 0 0 0 0 0 0 0 0 PRESSAVG: 78200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78200 0 0 0 0 0 0 0 0 0 ENERGY: 78200 2825.6267 3324.8741 3240.3453 313.1289 -40.6575 -847.7310 0.0000 9596.7825 4337.2202 22749.5892 297.0721 18412.3690 22792.2190 298.3939 PRESSURE: 78300 0 0 0 0 0 0 0 0 0 GPRESSURE: 78300 0 0 0 0 0 0 0 0 0 PRESSAVG: 78300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78300 0 0 0 0 0 0 0 0 0 ENERGY: 78300 2794.1479 3344.9019 3282.0445 303.1914 -39.1549 -863.1780 0.0000 9582.4183 4336.3766 22740.7477 297.0143 18404.3711 22784.4669 295.8354 PRESSURE: 78400 0 0 0 0 0 0 0 0 0 GPRESSURE: 78400 0 0 0 0 0 0 0 0 0 PRESSAVG: 78400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78400 0 0 0 0 0 0 0 0 0 ENERGY: 78400 2865.1765 3326.0594 3227.6381 302.2859 -39.4821 -781.1966 0.0000 9578.0575 4306.7801 22785.3188 294.9871 18478.5387 22819.8017 298.3080 PRESSURE: 78500 0 0 0 0 0 0 0 0 0 GPRESSURE: 78500 0 0 0 0 0 0 0 0 0 PRESSAVG: 78500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78500 0 0 0 0 0 0 0 0 0 ENERGY: 78500 2887.3263 3316.0050 3235.0078 295.5593 -39.9762 -821.8596 0.0000 9552.7780 4269.2032 22694.0439 292.4133 18424.8407 22733.8274 297.3149 PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 PRESSAVG: 78600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78600 0 0 0 0 0 0 0 0 0 ENERGY: 78600 2839.7564 3310.5539 3263.4358 306.7927 -40.5529 -851.2174 0.0000 9553.3957 4340.8024 22722.9667 297.3174 18382.1643 22764.1829 296.6332 PRESSURE: 78700 0 0 0 0 0 0 0 0 0 GPRESSURE: 78700 0 0 0 0 0 0 0 0 0 PRESSAVG: 78700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78700 0 0 0 0 0 0 0 0 0 ENERGY: 78700 2832.3419 3398.6226 3270.7727 288.7532 -39.4335 -859.7549 0.0000 9585.1031 4323.3748 22799.7798 296.1237 18476.4050 22843.2646 297.9413 PRESSURE: 78800 0 0 0 0 0 0 0 0 0 GPRESSURE: 78800 0 0 0 0 0 0 0 0 0 PRESSAVG: 78800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78800 0 0 0 0 0 0 0 0 0 ENERGY: 78800 2817.8312 3325.5788 3257.1471 313.2835 -40.3256 -831.4315 0.0000 9595.1321 4399.8424 22837.0581 301.3613 18437.2157 22875.8733 300.5801 PRESSURE: 78900 0 0 0 0 0 0 0 0 0 GPRESSURE: 78900 0 0 0 0 0 0 0 0 0 PRESSAVG: 78900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78900 0 0 0 0 0 0 0 0 0 ENERGY: 78900 2911.4419 3333.9949 3202.3736 312.3468 -39.5350 -796.1695 0.0000 9560.1512 4311.5931 22796.1968 295.3168 18484.6038 22840.2707 299.3232 PRESSURE: 79000 0 0 0 0 0 0 0 0 0 GPRESSURE: 79000 0 0 0 0 0 0 0 0 0 PRESSAVG: 79000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79000 0 0 0 0 0 0 0 0 0 TIMING: 79000 CPU: 1203.86, 0.0145535/step Wall: 1211.45, 0.0146438/step, 0.500329 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 2869.3656 3295.8769 3247.5594 292.6479 -39.3686 -831.2070 0.0000 9565.9359 4433.1523 22833.9625 303.6428 18400.8101 22877.3154 298.7052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79100 0 0 0 0 0 0 0 0 0 GPRESSURE: 79100 0 0 0 0 0 0 0 0 0 PRESSAVG: 79100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79100 0 0 0 0 0 0 0 0 0 ENERGY: 79100 2778.4714 3336.9102 3273.2479 312.6732 -39.9326 -800.2408 0.0000 9564.1935 4440.6625 22865.9853 304.1572 18425.3227 22905.3900 301.4505 PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 PRESSAVG: 79200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79200 0 0 0 0 0 0 0 0 0 ENERGY: 79200 2778.6849 3339.5144 3266.1799 297.6104 -39.6348 -753.9399 0.0000 9557.9157 4368.9480 22815.2785 299.2452 18446.3305 22850.9097 299.5408 PRESSURE: 79300 0 0 0 0 0 0 0 0 0 GPRESSURE: 79300 0 0 0 0 0 0 0 0 0 PRESSAVG: 79300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79300 0 0 0 0 0 0 0 0 0 ENERGY: 79300 2911.2068 3357.1108 3256.5031 305.4835 -40.1977 -856.8389 0.0000 9573.7303 4327.5742 22834.5722 296.4114 18506.9980 22876.2752 299.2020 PRESSURE: 79400 0 0 0 0 0 0 0 0 0 GPRESSURE: 79400 0 0 0 0 0 0 0 0 0 PRESSAVG: 79400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79400 0 0 0 0 0 0 0 0 0 ENERGY: 79400 2831.3456 3321.4324 3248.7897 318.0329 -39.5903 -814.9549 0.0000 9572.8266 4407.9557 22845.8377 301.9170 18437.8820 22887.6700 299.9043 PRESSURE: 79500 0 0 0 0 0 0 0 0 0 GPRESSURE: 79500 0 0 0 0 0 0 0 0 0 PRESSAVG: 79500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79500 0 0 0 0 0 0 0 0 0 ENERGY: 79500 2823.4804 3303.5449 3258.1638 328.0467 -38.6936 -744.3528 0.0000 9577.4175 4341.1240 22848.7308 297.3395 18507.6068 22886.2858 300.6026 PRESSURE: 79600 0 0 0 0 0 0 0 0 0 GPRESSURE: 79600 0 0 0 0 0 0 0 0 0 PRESSAVG: 79600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79600 0 0 0 0 0 0 0 0 0 ENERGY: 79600 2817.2383 3254.2616 3258.4666 307.0435 -38.3278 -782.1408 0.0000 9584.9800 4397.9613 22799.4827 301.2324 18401.5215 22844.0840 299.7214 PRESSURE: 79700 0 0 0 0 0 0 0 0 0 GPRESSURE: 79700 0 0 0 0 0 0 0 0 0 PRESSAVG: 79700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79700 0 0 0 0 0 0 0 0 0 ENERGY: 79700 2841.8541 3310.5924 3221.4246 292.2471 -38.6946 -796.9350 0.0000 9585.3679 4421.2749 22837.1314 302.8293 18415.8565 22876.6231 300.1112 PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 PRESSAVG: 79800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79800 0 0 0 0 0 0 0 0 0 ENERGY: 79800 2874.2536 3287.3504 3278.6286 322.6440 -40.6755 -801.8510 0.0000 9569.6298 4322.9086 22812.8884 296.0918 18489.9799 22846.2152 301.2827 PRESSURE: 79900 0 0 0 0 0 0 0 0 0 GPRESSURE: 79900 0 0 0 0 0 0 0 0 0 PRESSAVG: 79900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79900 0 0 0 0 0 0 0 0 0 ENERGY: 79900 2883.8145 3316.3478 3258.8249 315.7186 -40.1649 -849.7902 0.0000 9575.4083 4365.9049 22826.0638 299.0368 18460.1590 22867.4329 300.8931 PRESSURE: 80000 0 0 0 0 0 0 0 0 0 GPRESSURE: 80000 0 0 0 0 0 0 0 0 0 PRESSAVG: 80000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80000 0 0 0 0 0 0 0 0 0 TIMING: 80000 CPU: 1218.78, 0.0149199/step Wall: 1226.46, 0.0150148/step, 0.508834 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 2870.2311 3364.2336 3252.5444 302.3939 -39.0458 -852.9820 0.0000 9593.7994 4317.2809 22808.4556 295.7064 18491.1747 22846.3282 300.4605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80100 0 0 0 0 0 0 0 0 0 GPRESSURE: 80100 0 0 0 0 0 0 0 0 0 PRESSAVG: 80100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80100 0 0 0 0 0 0 0 0 0 ENERGY: 80100 2820.4029 3281.2849 3284.6467 302.1278 -38.3291 -818.7425 0.0000 9575.8970 4373.5817 22780.8695 299.5626 18407.2878 22821.1803 299.5820 PRESSURE: 80200 0 0 0 0 0 0 0 0 0 GPRESSURE: 80200 0 0 0 0 0 0 0 0 0 PRESSAVG: 80200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80200 0 0 0 0 0 0 0 0 0 ENERGY: 80200 2788.3961 3310.5360 3255.7746 291.7901 -40.1794 -768.6764 0.0000 9554.5333 4358.9404 22751.1148 298.5598 18392.1744 22789.3475 298.5165 LDB: ============= START OF LOAD BALANCING ============== 1231.04 LDB: ============== END OF LOAD BALANCING =============== 1231.04 LDB: =============== DONE WITH MIGRATION ================ 1231.04 PRESSURE: 80300 0 0 0 0 0 0 0 0 0 GPRESSURE: 80300 0 0 0 0 0 0 0 0 0 PRESSAVG: 80300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80300 0 0 0 0 0 0 0 0 0 ENERGY: 80300 2866.3101 3319.3017 3271.0337 301.4894 -40.6811 -856.1042 0.0000 9571.4447 4305.3720 22738.1662 294.8907 18432.7942 22785.0329 297.5404 LDB: ============= START OF LOAD BALANCING ============== 1232.51 LDB: ============== END OF LOAD BALANCING =============== 1232.51 LDB: =============== DONE WITH MIGRATION ================ 1232.52 PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 PRESSAVG: 80400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80400 0 0 0 0 0 0 0 0 0 ENERGY: 80400 2825.1634 3346.4524 3255.1668 320.4247 -41.0295 -834.5460 0.0000 9580.5097 4338.6632 22790.8048 297.1709 18452.1416 22832.5435 296.7046 PRESSURE: 80500 0 0 0 0 0 0 0 0 0 GPRESSURE: 80500 0 0 0 0 0 0 0 0 0 PRESSAVG: 80500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80500 0 0 0 0 0 0 0 0 0 ENERGY: 80500 2817.8477 3352.4783 3274.1373 306.8049 -42.1361 -814.7494 0.0000 9588.9652 4403.0776 22886.4256 301.5829 18483.3480 22924.8525 300.2678 PRESSURE: 80600 0 0 0 0 0 0 0 0 0 GPRESSURE: 80600 0 0 0 0 0 0 0 0 0 PRESSAVG: 80600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80600 0 0 0 0 0 0 0 0 0 ENERGY: 80600 2832.2399 3384.4693 3263.2040 302.7214 -40.5624 -851.1216 0.0000 9573.0687 4421.8513 22885.8705 302.8688 18464.0192 22929.5191 303.9839 PRESSURE: 80700 0 0 0 0 0 0 0 0 0 GPRESSURE: 80700 0 0 0 0 0 0 0 0 0 PRESSAVG: 80700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80700 0 0 0 0 0 0 0 0 0 ENERGY: 80700 2927.9979 3335.2364 3247.4280 300.8964 -39.7937 -824.9084 0.0000 9567.9908 4396.6019 22911.4493 301.1393 18514.8474 22957.2603 302.2457 PRESSURE: 80800 0 0 0 0 0 0 0 0 0 GPRESSURE: 80800 0 0 0 0 0 0 0 0 0 PRESSAVG: 80800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80800 0 0 0 0 0 0 0 0 0 ENERGY: 80800 2839.1763 3333.2861 3277.6364 309.7060 -41.1104 -791.4571 0.0000 9540.1539 4369.3565 22836.7478 299.2732 18467.3913 22876.2155 302.8578 PRESSURE: 80900 0 0 0 0 0 0 0 0 0 GPRESSURE: 80900 0 0 0 0 0 0 0 0 0 PRESSAVG: 80900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80900 0 0 0 0 0 0 0 0 0 ENERGY: 80900 2814.7987 3289.6034 3272.3552 303.5320 -39.8199 -765.5587 0.0000 9590.1789 4391.1035 22856.1930 300.7627 18465.0895 22893.4475 302.3484 PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 PRESSAVG: 81000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81000 0 0 0 0 0 0 0 0 0 TIMING: 81000 CPU: 1233.49, 0.0147027/step Wall: 1241.26, 0.0147936/step, 0.497229 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 2777.7106 3258.6067 3274.9966 283.0785 -39.2828 -815.0355 0.0000 9609.5096 4412.3613 22761.9450 302.2188 18349.5838 22806.7156 300.1061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81100 0 0 0 0 0 0 0 0 0 GPRESSURE: 81100 0 0 0 0 0 0 0 0 0 PRESSAVG: 81100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81100 0 0 0 0 0 0 0 0 0 ENERGY: 81100 2799.9266 3355.0423 3254.3605 308.8556 -38.5184 -805.1054 0.0000 9591.6786 4364.7622 22831.0020 298.9585 18466.2398 22869.7248 299.6233 PRESSURE: 81200 0 0 0 0 0 0 0 0 0 GPRESSURE: 81200 0 0 0 0 0 0 0 0 0 PRESSAVG: 81200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81200 0 0 0 0 0 0 0 0 0 ENERGY: 81200 2880.4862 3340.1081 3252.9715 305.8658 -40.8637 -825.2272 0.0000 9578.9476 4348.0046 22840.2929 297.8107 18492.2883 22885.2227 300.1180 PRESSURE: 81300 0 0 0 0 0 0 0 0 0 GPRESSURE: 81300 0 0 0 0 0 0 0 0 0 PRESSAVG: 81300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81300 0 0 0 0 0 0 0 0 0 ENERGY: 81300 2844.9907 3226.1126 3288.0740 294.7132 -40.8550 -776.9411 0.0000 9567.1576 4393.7921 22797.0442 300.9469 18403.2521 22836.5260 298.7771 PRESSURE: 81400 0 0 0 0 0 0 0 0 0 GPRESSURE: 81400 0 0 0 0 0 0 0 0 0 PRESSAVG: 81400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81400 0 0 0 0 0 0 0 0 0 ENERGY: 81400 2796.0046 3245.7004 3252.8873 302.4404 -41.2754 -733.3957 0.0000 9568.3608 4304.4915 22695.2139 294.8304 18390.7224 22733.3966 297.0010 PRESSURE: 81500 0 0 0 0 0 0 0 0 0 GPRESSURE: 81500 0 0 0 0 0 0 0 0 0 PRESSAVG: 81500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81500 0 0 0 0 0 0 0 0 0 ENERGY: 81500 2845.1577 3275.7241 3263.5369 304.6969 -41.0671 -827.2515 0.0000 9566.2897 4337.8690 22724.9558 297.1165 18387.0868 22770.3745 297.3845 PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 PRESSAVG: 81600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81600 0 0 0 0 0 0 0 0 0 ENERGY: 81600 2853.2075 3245.9409 3242.1697 302.1379 -39.3640 -799.0488 0.0000 9561.5273 4289.3661 22655.9364 293.7944 18366.5704 22697.0433 294.8999 PRESSURE: 81700 0 0 0 0 0 0 0 0 0 GPRESSURE: 81700 0 0 0 0 0 0 0 0 0 PRESSAVG: 81700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81700 0 0 0 0 0 0 0 0 0 ENERGY: 81700 2840.9785 3323.4837 3231.5039 317.3554 -39.3723 -845.3802 0.0000 9559.2704 4363.4980 22751.3373 298.8719 18387.8393 22796.2719 295.2609 PRESSURE: 81800 0 0 0 0 0 0 0 0 0 GPRESSURE: 81800 0 0 0 0 0 0 0 0 0 PRESSAVG: 81800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81800 0 0 0 0 0 0 0 0 0 ENERGY: 81800 2888.1204 3259.2240 3238.7124 303.3986 -38.1494 -830.7577 0.0000 9569.7452 4292.5210 22682.8145 294.0105 18390.2934 22724.5233 295.8818 PRESSURE: 81900 0 0 0 0 0 0 0 0 0 GPRESSURE: 81900 0 0 0 0 0 0 0 0 0 PRESSAVG: 81900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81900 0 0 0 0 0 0 0 0 0 ENERGY: 81900 2808.6271 3309.6173 3205.7850 311.1920 -37.7681 -782.8826 0.0000 9575.6394 4335.5308 22725.7410 296.9564 18390.2102 22762.2295 297.1655 PRESSURE: 82000 0 0 0 0 0 0 0 0 0 GPRESSURE: 82000 0 0 0 0 0 0 0 0 0 PRESSAVG: 82000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82000 0 0 0 0 0 0 0 0 0 TIMING: 82000 CPU: 1248.32, 0.0148349/step Wall: 1256.19, 0.0149293/step, 0.497642 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 2776.6054 3302.3242 3253.1675 312.1299 -39.8639 -804.4421 0.0000 9557.6485 4286.3619 22643.9313 293.5886 18357.5693 22689.0316 296.4370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82100 0 0 0 0 0 0 0 0 0 GPRESSURE: 82100 0 0 0 0 0 0 0 0 0 PRESSAVG: 82100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82100 0 0 0 0 0 0 0 0 0 ENERGY: 82100 2849.7670 3256.9858 3270.6841 287.7703 -40.2839 -805.8627 0.0000 9544.1433 4363.4306 22726.6345 298.8673 18363.2039 22769.2893 296.3094 PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 PRESSAVG: 82200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82200 0 0 0 0 0 0 0 0 0 ENERGY: 82200 2842.3922 3256.8604 3237.9460 300.4192 -40.4712 -753.8905 0.0000 9538.7999 4328.0387 22710.0947 296.4432 18382.0560 22752.9558 296.1492 PRESSURE: 82300 0 0 0 0 0 0 0 0 0 GPRESSURE: 82300 0 0 0 0 0 0 0 0 0 PRESSAVG: 82300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82300 0 0 0 0 0 0 0 0 0 ENERGY: 82300 2868.5940 3315.9331 3226.4623 304.9222 -39.3795 -785.3439 0.0000 9515.9642 4373.9217 22781.0742 299.5859 18407.1525 22821.1104 298.5411 PRESSURE: 82400 0 0 0 0 0 0 0 0 0 GPRESSURE: 82400 0 0 0 0 0 0 0 0 0 PRESSAVG: 82400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82400 0 0 0 0 0 0 0 0 0 ENERGY: 82400 2866.0665 3311.4764 3245.1695 296.9782 -39.0532 -799.8234 0.0000 9532.4203 4275.9712 22689.2054 292.8769 18413.2342 22728.0987 298.5794 PRESSURE: 82500 0 0 0 0 0 0 0 0 0 GPRESSURE: 82500 0 0 0 0 0 0 0 0 0 PRESSAVG: 82500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82500 0 0 0 0 0 0 0 0 0 ENERGY: 82500 2765.2524 3292.1949 3261.6532 313.8831 -40.1562 -817.0072 0.0000 9559.8842 4385.4850 22721.1893 300.3779 18335.7043 22762.0113 295.8863 PRESSURE: 82600 0 0 0 0 0 0 0 0 0 GPRESSURE: 82600 0 0 0 0 0 0 0 0 0 PRESSAVG: 82600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82600 0 0 0 0 0 0 0 0 0 ENERGY: 82600 2826.4376 3328.4712 3251.8673 302.6041 -39.4585 -827.5281 0.0000 9566.7819 4327.7490 22736.9246 296.4234 18409.1755 22780.9158 296.1854 PRESSURE: 82700 0 0 0 0 0 0 0 0 0 GPRESSURE: 82700 0 0 0 0 0 0 0 0 0 PRESSAVG: 82700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82700 0 0 0 0 0 0 0 0 0 ENERGY: 82700 2840.5987 3307.3935 3247.3424 301.6668 -40.8297 -882.8808 0.0000 9579.8332 4417.6696 22770.7936 302.5823 18353.1241 22814.8267 298.6826 PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 PRESSAVG: 82800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82800 0 0 0 0 0 0 0 0 0 ENERGY: 82800 2801.8156 3329.3063 3222.9278 319.3126 -39.3999 -820.9315 0.0000 9582.6130 4360.5777 22756.2216 298.6719 18395.6439 22791.1334 296.8072 PRESSURE: 82900 0 0 0 0 0 0 0 0 0 GPRESSURE: 82900 0 0 0 0 0 0 0 0 0 PRESSAVG: 82900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82900 0 0 0 0 0 0 0 0 0 ENERGY: 82900 2881.3535 3330.4119 3248.1087 302.6315 -40.3647 -839.5423 0.0000 9551.0010 4290.3860 22723.9857 293.8642 18433.5997 22761.8839 297.7052 PRESSURE: 83000 0 0 0 0 0 0 0 0 0 GPRESSURE: 83000 0 0 0 0 0 0 0 0 0 PRESSAVG: 83000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83000 0 0 0 0 0 0 0 0 0 TIMING: 83000 CPU: 1263.46, 0.0151326/step Wall: 1271.41, 0.0152266/step, 0.503325 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 2827.4603 3363.5987 3238.0671 328.2531 -39.3354 -806.7174 0.0000 9533.8943 4347.9273 22793.1479 297.8054 18445.2206 22836.3505 298.3379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83100 0 0 0 0 0 0 0 0 0 GPRESSURE: 83100 0 0 0 0 0 0 0 0 0 PRESSAVG: 83100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83100 0 0 0 0 0 0 0 0 0 ENERGY: 83100 2792.0542 3312.8979 3236.0615 301.3939 -38.5980 -744.2203 0.0000 9549.4966 4379.9462 22789.0322 299.9985 18409.0859 22828.4569 298.3385 PRESSURE: 83200 0 0 0 0 0 0 0 0 0 GPRESSURE: 83200 0 0 0 0 0 0 0 0 0 PRESSAVG: 83200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83200 0 0 0 0 0 0 0 0 0 ENERGY: 83200 2841.1305 3362.8288 3274.7584 321.8120 -39.3930 -817.5452 0.0000 9556.6930 4297.4814 22797.7660 294.3502 18500.2846 22837.5368 297.4701 PRESSURE: 83300 0 0 0 0 0 0 0 0 0 GPRESSURE: 83300 0 0 0 0 0 0 0 0 0 PRESSAVG: 83300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83300 0 0 0 0 0 0 0 0 0 ENERGY: 83300 2863.0213 3289.3424 3255.4176 302.6685 -38.4168 -803.5004 0.0000 9554.3393 4434.4944 22857.3663 303.7347 18422.8719 22901.9840 299.6768 PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 PRESSAVG: 83400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83400 0 0 0 0 0 0 0 0 0 ENERGY: 83400 2883.4234 3343.6280 3255.1497 317.2323 -39.7745 -820.2461 0.0000 9572.3946 4359.6967 22871.5040 298.6116 18511.8073 22913.3753 302.8270 PRESSURE: 83500 0 0 0 0 0 0 0 0 0 GPRESSURE: 83500 0 0 0 0 0 0 0 0 0 PRESSAVG: 83500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83500 0 0 0 0 0 0 0 0 0 ENERGY: 83500 2896.3810 3331.8204 3250.0155 321.8281 -40.3587 -874.3195 0.0000 9578.2198 4397.2221 22860.8087 301.1818 18463.5866 22904.7305 301.3534 PRESSURE: 83600 0 0 0 0 0 0 0 0 0 GPRESSURE: 83600 0 0 0 0 0 0 0 0 0 PRESSAVG: 83600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83600 0 0 0 0 0 0 0 0 0 ENERGY: 83600 2923.8540 3339.7613 3258.4124 311.4344 -40.9321 -844.5286 0.0000 9572.9918 4298.2106 22819.2040 294.4002 18520.9934 22855.2905 300.8827 PRESSURE: 83700 0 0 0 0 0 0 0 0 0 GPRESSURE: 83700 0 0 0 0 0 0 0 0 0 PRESSAVG: 83700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83700 0 0 0 0 0 0 0 0 0 ENERGY: 83700 2877.9296 3307.1492 3220.4209 297.1163 -39.7892 -865.2360 0.0000 9570.5204 4386.1484 22754.2597 300.4233 18368.1113 22796.9817 298.4276 PRESSURE: 83800 0 0 0 0 0 0 0 0 0 GPRESSURE: 83800 0 0 0 0 0 0 0 0 0 PRESSAVG: 83800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83800 0 0 0 0 0 0 0 0 0 ENERGY: 83800 2828.2455 3363.7878 3244.2163 309.3606 -40.8144 -822.5949 0.0000 9567.2476 4306.4086 22755.8571 294.9617 18449.4484 22797.1504 297.0820 PRESSURE: 83900 0 0 0 0 0 0 0 0 0 GPRESSURE: 83900 0 0 0 0 0 0 0 0 0 PRESSAVG: 83900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83900 0 0 0 0 0 0 0 0 0 ENERGY: 83900 2895.9412 3197.8976 3266.1792 312.2590 -38.7916 -808.9568 0.0000 9570.2721 4377.0544 22771.8551 299.8005 18394.8007 22815.4174 299.7033 PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 PRESSAVG: 84000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84000 0 0 0 0 0 0 0 0 0 TIMING: 84000 CPU: 1278.22, 0.0147676/step Wall: 1286.27, 0.0148591/step, 0.487047 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 2893.5794 3305.0706 3284.5509 316.2578 -38.2867 -814.4224 0.0000 9557.1496 4326.1979 22830.0969 296.3171 18503.8991 22866.8191 300.1320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84100 0 0 0 0 0 0 0 0 0 GPRESSURE: 84100 0 0 0 0 0 0 0 0 0 PRESSAVG: 84100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84100 0 0 0 0 0 0 0 0 0 ENERGY: 84100 2846.2703 3321.4132 3260.3304 314.0126 -38.1872 -787.4545 0.0000 9585.3206 4333.7340 22835.4395 296.8333 18501.7054 22872.8959 301.8739 PRESSURE: 84200 0 0 0 0 0 0 0 0 0 GPRESSURE: 84200 0 0 0 0 0 0 0 0 0 PRESSAVG: 84200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84200 0 0 0 0 0 0 0 0 0 ENERGY: 84200 2892.1478 3314.1267 3252.5755 309.6819 -38.8056 -815.8667 0.0000 9607.8376 4353.5905 22875.2877 298.1933 18521.6973 22907.8627 301.0914 LDB: ============= START OF LOAD BALANCING ============== 1290.82 LDB: ============== END OF LOAD BALANCING =============== 1290.82 LDB: =============== DONE WITH MIGRATION ================ 1290.82 PRESSURE: 84300 0 0 0 0 0 0 0 0 0 GPRESSURE: 84300 0 0 0 0 0 0 0 0 0 PRESSAVG: 84300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84300 0 0 0 0 0 0 0 0 0 ENERGY: 84300 2886.4791 3272.1146 3261.8597 310.2308 -39.5648 -838.0722 0.0000 9605.2737 4383.0157 22841.3365 300.2088 18458.3208 22879.1118 302.0630 LDB: ============= START OF LOAD BALANCING ============== 1292.3 LDB: ============== END OF LOAD BALANCING =============== 1292.3 LDB: =============== DONE WITH MIGRATION ================ 1292.3 PRESSURE: 84400 0 0 0 0 0 0 0 0 0 GPRESSURE: 84400 0 0 0 0 0 0 0 0 0 PRESSAVG: 84400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84400 0 0 0 0 0 0 0 0 0 ENERGY: 84400 2835.2627 3337.4342 3276.0984 294.5119 -39.3678 -796.7742 0.0000 9574.2772 4369.1724 22850.6147 299.2606 18481.4424 22889.6444 301.2572 PRESSURE: 84500 0 0 0 0 0 0 0 0 0 GPRESSURE: 84500 0 0 0 0 0 0 0 0 0 PRESSAVG: 84500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84500 0 0 0 0 0 0 0 0 0 ENERGY: 84500 2907.0286 3279.1408 3271.4229 340.0195 -40.3081 -790.6074 0.0000 9536.8927 4346.5229 22850.1119 297.7092 18503.5890 22887.1306 301.7621 PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 PRESSAVG: 84600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84600 0 0 0 0 0 0 0 0 0 ENERGY: 84600 2864.4099 3343.5996 3256.6149 308.2978 -38.3532 -814.2359 0.0000 9532.1119 4343.9554 22796.4006 297.5334 18452.4451 22835.3552 299.7420 PRESSURE: 84700 0 0 0 0 0 0 0 0 0 GPRESSURE: 84700 0 0 0 0 0 0 0 0 0 PRESSAVG: 84700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84700 0 0 0 0 0 0 0 0 0 ENERGY: 84700 2832.5479 3334.2113 3243.6981 297.3674 -38.4161 -793.3995 0.0000 9567.6710 4359.6933 22803.3733 298.6113 18443.6800 22841.8045 299.6566 PRESSURE: 84800 0 0 0 0 0 0 0 0 0 GPRESSURE: 84800 0 0 0 0 0 0 0 0 0 PRESSAVG: 84800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84800 0 0 0 0 0 0 0 0 0 ENERGY: 84800 2946.9412 3313.8546 3243.7215 304.8907 -39.8399 -862.8135 0.0000 9578.9821 4300.1318 22785.8686 294.5318 18485.7368 22827.6508 299.2138 PRESSURE: 84900 0 0 0 0 0 0 0 0 0 GPRESSURE: 84900 0 0 0 0 0 0 0 0 0 PRESSAVG: 84900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84900 0 0 0 0 0 0 0 0 0 ENERGY: 84900 2855.1650 3296.3760 3212.4825 304.6845 -39.4919 -786.7875 0.0000 9572.5376 4350.3212 22765.2875 297.9694 18414.9664 22810.6975 297.8500 PRESSURE: 85000 0 0 0 0 0 0 0 0 0 GPRESSURE: 85000 0 0 0 0 0 0 0 0 0 PRESSAVG: 85000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85000 0 0 0 0 0 0 0 0 0 TIMING: 85000 CPU: 1292.88, 0.0146599/step Wall: 1301.02, 0.0147513/step, 0.479417 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 2837.0479 3274.2718 3249.7318 323.6616 -38.1559 -806.4752 0.0000 9582.3395 4341.6123 22764.0337 297.3729 18422.4214 22806.3963 298.7813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85100 0 0 0 0 0 0 0 0 0 GPRESSURE: 85100 0 0 0 0 0 0 0 0 0 PRESSAVG: 85100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85100 0 0 0 0 0 0 0 0 0 ENERGY: 85100 2813.8363 3298.5210 3226.9881 300.8166 -38.4990 -842.9717 0.0000 9587.0242 4373.9353 22719.6508 299.5868 18345.7155 22758.5052 297.3862 PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 PRESSAVG: 85200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85200 0 0 0 0 0 0 0 0 0 ENERGY: 85200 2857.8643 3242.6903 3230.5685 335.9571 -37.4384 -802.1246 0.0000 9566.9085 4370.6692 22765.0948 299.3631 18394.4256 22808.8103 297.6973 PRESSURE: 85300 0 0 0 0 0 0 0 0 0 GPRESSURE: 85300 0 0 0 0 0 0 0 0 0 PRESSAVG: 85300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85300 0 0 0 0 0 0 0 0 0 ENERGY: 85300 2838.9082 3305.1589 3231.8863 307.4826 -38.7506 -829.7759 0.0000 9572.1757 4348.1952 22735.2804 297.8238 18387.0852 22775.0989 298.7649 PRESSURE: 85400 0 0 0 0 0 0 0 0 0 GPRESSURE: 85400 0 0 0 0 0 0 0 0 0 PRESSAVG: 85400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85400 0 0 0 0 0 0 0 0 0 ENERGY: 85400 2791.6830 3293.7973 3253.7632 308.4682 -39.4280 -784.3196 0.0000 9578.2578 4385.8461 22788.0681 300.4026 18402.2219 22829.8994 298.4742 PRESSURE: 85500 0 0 0 0 0 0 0 0 0 GPRESSURE: 85500 0 0 0 0 0 0 0 0 0 PRESSAVG: 85500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85500 0 0 0 0 0 0 0 0 0 ENERGY: 85500 2815.2549 3237.9810 3280.1504 318.2082 -38.5996 -794.0539 0.0000 9561.0234 4408.9977 22788.9622 301.9884 18379.9644 22834.0379 300.2226 PRESSURE: 85600 0 0 0 0 0 0 0 0 0 GPRESSURE: 85600 0 0 0 0 0 0 0 0 0 PRESSAVG: 85600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85600 0 0 0 0 0 0 0 0 0 ENERGY: 85600 2819.6243 3305.4035 3307.5418 293.5718 -38.7217 -766.4451 0.0000 9571.3998 4340.7487 22833.1231 297.3137 18492.3744 22871.3238 298.8840 PRESSURE: 85700 0 0 0 0 0 0 0 0 0 GPRESSURE: 85700 0 0 0 0 0 0 0 0 0 PRESSAVG: 85700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85700 0 0 0 0 0 0 0 0 0 ENERGY: 85700 2853.2693 3306.3993 3304.9803 306.5652 -38.0399 -818.9950 0.0000 9566.1878 4383.0766 22863.4437 300.2129 18480.3670 22908.4417 301.8893 PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 PRESSAVG: 85800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85800 0 0 0 0 0 0 0 0 0 ENERGY: 85800 2852.5470 3314.5568 3280.6809 295.0320 -38.6577 -823.2085 0.0000 9593.0249 4335.9911 22809.9664 296.9879 18473.9753 22850.5408 299.6116 PRESSURE: 85900 0 0 0 0 0 0 0 0 0 GPRESSURE: 85900 0 0 0 0 0 0 0 0 0 PRESSAVG: 85900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85900 0 0 0 0 0 0 0 0 0 ENERGY: 85900 2879.0353 3343.8867 3256.3745 316.3632 -38.3211 -846.7992 0.0000 9590.9663 4312.9683 22814.4740 295.4110 18501.5058 22857.7871 298.0604 PRESSURE: 86000 0 0 0 0 0 0 0 0 0 GPRESSURE: 86000 0 0 0 0 0 0 0 0 0 PRESSAVG: 86000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86000 0 0 0 0 0 0 0 0 0 TIMING: 86000 CPU: 1307.67, 0.0147849/step Wall: 1315.9, 0.0148739/step, 0.479271 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 2823.0840 3285.4770 3227.6228 291.8151 -39.3891 -794.5241 0.0000 9583.8344 4346.4598 22724.3798 297.7049 18377.9200 22763.3395 298.4530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86100 0 0 0 0 0 0 0 0 0 GPRESSURE: 86100 0 0 0 0 0 0 0 0 0 PRESSAVG: 86100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86100 0 0 0 0 0 0 0 0 0 ENERGY: 86100 2813.7858 3249.1781 3269.3376 304.6040 -38.1285 -794.6301 0.0000 9554.1252 4397.0516 22755.3238 301.1701 18358.2722 22798.3912 298.4650 PRESSURE: 86200 0 0 0 0 0 0 0 0 0 GPRESSURE: 86200 0 0 0 0 0 0 0 0 0 PRESSAVG: 86200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86200 0 0 0 0 0 0 0 0 0 ENERGY: 86200 2780.6201 3372.0754 3277.6219 299.4798 -38.3943 -789.7052 0.0000 9561.8244 4359.1880 22822.7102 298.5767 18463.5221 22856.6382 298.9842 PRESSURE: 86300 0 0 0 0 0 0 0 0 0 GPRESSURE: 86300 0 0 0 0 0 0 0 0 0 PRESSAVG: 86300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86300 0 0 0 0 0 0 0 0 0 ENERGY: 86300 2823.8666 3349.1694 3253.2834 319.3816 -39.1116 -766.5027 0.0000 9572.8567 4345.2844 22858.2278 297.6244 18512.9434 22890.5815 300.1885 PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 PRESSAVG: 86400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86400 0 0 0 0 0 0 0 0 0 ENERGY: 86400 2882.6213 3294.3524 3257.1566 305.0004 -40.1325 -798.6667 0.0000 9593.7019 4369.6306 22863.6640 299.2920 18494.0334 22901.2616 301.2799 PRESSURE: 86500 0 0 0 0 0 0 0 0 0 GPRESSURE: 86500 0 0 0 0 0 0 0 0 0 PRESSAVG: 86500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86500 0 0 0 0 0 0 0 0 0 ENERGY: 86500 2830.3335 3182.9018 3304.8538 305.8685 -38.7373 -806.2664 0.0000 9605.9391 4436.6456 22821.5387 303.8821 18384.8931 22864.1664 299.2534 PRESSURE: 86600 0 0 0 0 0 0 0 0 0 GPRESSURE: 86600 0 0 0 0 0 0 0 0 0 PRESSAVG: 86600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86600 0 0 0 0 0 0 0 0 0 ENERGY: 86600 2809.6673 3334.3363 3267.3749 322.0152 -40.3796 -835.4058 0.0000 9598.9358 4416.5144 22873.0586 302.5032 18456.5441 22914.3880 301.0101 PRESSURE: 86700 0 0 0 0 0 0 0 0 0 GPRESSURE: 86700 0 0 0 0 0 0 0 0 0 PRESSAVG: 86700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86700 0 0 0 0 0 0 0 0 0 ENERGY: 86700 2840.8828 3284.6052 3303.0471 304.0968 -41.1966 -811.3046 0.0000 9573.3489 4330.2173 22783.6968 296.5924 18453.4795 22825.0810 299.7614 PRESSURE: 86800 0 0 0 0 0 0 0 0 0 GPRESSURE: 86800 0 0 0 0 0 0 0 0 0 PRESSAVG: 86800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86800 0 0 0 0 0 0 0 0 0 ENERGY: 86800 2819.1473 3233.6044 3288.5626 337.8717 -39.7362 -788.2486 0.0000 9550.0686 4366.1477 22767.4175 299.0534 18401.2698 22809.1319 298.1891 PRESSURE: 86900 0 0 0 0 0 0 0 0 0 GPRESSURE: 86900 0 0 0 0 0 0 0 0 0 PRESSAVG: 86900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86900 0 0 0 0 0 0 0 0 0 ENERGY: 86900 2865.4762 3339.0479 3231.8558 294.3017 -40.1480 -817.3554 0.0000 9563.1437 4351.6338 22787.9557 298.0593 18436.3219 22828.9470 296.9821 PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 PRESSAVG: 87000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87000 0 0 0 0 0 0 0 0 0 TIMING: 87000 CPU: 1322.42, 0.0147552/step Wall: 1330.75, 0.0148475/step, 0.474295 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 2801.1689 3279.1033 3267.6035 301.0025 -38.2055 -788.6054 0.0000 9558.4584 4319.1921 22699.7177 295.8373 18380.5256 22739.0408 296.5259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87100 0 0 0 0 0 0 0 0 0 GPRESSURE: 87100 0 0 0 0 0 0 0 0 0 PRESSAVG: 87100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87100 0 0 0 0 0 0 0 0 0 ENERGY: 87100 2862.9457 3236.0270 3245.0479 293.9540 -39.7598 -765.2640 0.0000 9539.3431 4339.4005 22711.6944 297.2214 18372.2938 22751.3799 297.6081 PRESSURE: 87200 0 0 0 0 0 0 0 0 0 GPRESSURE: 87200 0 0 0 0 0 0 0 0 0 PRESSAVG: 87200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87200 0 0 0 0 0 0 0 0 0 ENERGY: 87200 2863.4656 3322.0683 3246.7037 291.4880 -40.2523 -835.1148 0.0000 9552.5969 4336.2511 22737.2065 297.0057 18400.9553 22781.5994 297.6312 PRESSURE: 87300 0 0 0 0 0 0 0 0 0 GPRESSURE: 87300 0 0 0 0 0 0 0 0 0 PRESSAVG: 87300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87300 0 0 0 0 0 0 0 0 0 ENERGY: 87300 2821.8233 3286.3940 3231.3796 321.7401 -38.9885 -781.8879 0.0000 9573.1345 4366.2771 22779.8721 299.0623 18413.5950 22821.3286 296.8667 PRESSURE: 87400 0 0 0 0 0 0 0 0 0 GPRESSURE: 87400 0 0 0 0 0 0 0 0 0 PRESSAVG: 87400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87400 0 0 0 0 0 0 0 0 0 ENERGY: 87400 2881.4213 3264.4288 3281.3274 309.3673 -40.5461 -796.2196 0.0000 9584.2962 4416.4492 22900.5245 302.4988 18484.0753 22938.2519 299.4478 PRESSURE: 87500 0 0 0 0 0 0 0 0 0 GPRESSURE: 87500 0 0 0 0 0 0 0 0 0 PRESSAVG: 87500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87500 0 0 0 0 0 0 0 0 0 ENERGY: 87500 2827.3455 3224.6457 3288.7851 316.9206 -40.7539 -785.4131 0.0000 9573.2354 4456.3100 22861.0754 305.2290 18404.7653 22909.7865 301.9817 PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 PRESSAVG: 87600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87600 0 0 0 0 0 0 0 0 0 ENERGY: 87600 2787.0794 3307.7277 3270.3593 322.0799 -40.6530 -832.5911 0.0000 9575.4814 4411.5732 22801.0568 302.1648 18389.4836 22837.7398 299.5928 PRESSURE: 87700 0 0 0 0 0 0 0 0 0 GPRESSURE: 87700 0 0 0 0 0 0 0 0 0 PRESSAVG: 87700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87700 0 0 0 0 0 0 0 0 0 ENERGY: 87700 2834.6564 3289.2914 3266.1183 306.9062 -41.5342 -784.4877 0.0000 9565.1202 4389.8988 22825.9694 300.6802 18436.0706 22862.6298 300.4728 PRESSURE: 87800 0 0 0 0 0 0 0 0 0 GPRESSURE: 87800 0 0 0 0 0 0 0 0 0 PRESSAVG: 87800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87800 0 0 0 0 0 0 0 0 0 ENERGY: 87800 2805.4849 3272.2042 3281.8063 328.6786 -41.5740 -777.8524 0.0000 9562.3056 4382.3860 22813.4393 300.1656 18431.0532 22848.1714 299.2863 PRESSURE: 87900 0 0 0 0 0 0 0 0 0 GPRESSURE: 87900 0 0 0 0 0 0 0 0 0 PRESSAVG: 87900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87900 0 0 0 0 0 0 0 0 0 ENERGY: 87900 2822.3492 3267.0022 3264.5984 290.9828 -41.4815 -775.1887 0.0000 9570.6365 4279.3492 22678.2482 293.1083 18398.8990 22713.1316 297.3810 PRESSURE: 88000 0 0 0 0 0 0 0 0 0 GPRESSURE: 88000 0 0 0 0 0 0 0 0 0 PRESSAVG: 88000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88000 0 0 0 0 0 0 0 0 0 TIMING: 88000 CPU: 1337.15, 0.0147255/step Wall: 1345.56, 0.0148168/step, 0.469198 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 2852.8616 3318.9938 3279.3730 306.7162 -41.7349 -861.0246 0.0000 9572.6957 4266.5642 22694.4450 292.2326 18427.8808 22733.4610 295.8816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88100 0 0 0 0 0 0 0 0 0 GPRESSURE: 88100 0 0 0 0 0 0 0 0 0 PRESSAVG: 88100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88100 0 0 0 0 0 0 0 0 0 ENERGY: 88100 2822.6318 3239.6053 3267.2777 308.7946 -42.6849 -823.7684 0.0000 9572.4875 4364.5983 22708.9419 298.9473 18344.3436 22749.2960 297.0728 PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 PRESSAVG: 88200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88200 0 0 0 0 0 0 0 0 0 ENERGY: 88200 2852.8687 3301.2496 3255.0956 325.0175 -42.8323 -841.9160 0.0000 9559.5876 4315.8606 22724.9313 295.6091 18409.0707 22761.5565 297.4666 LDB: ============= START OF LOAD BALANCING ============== 1350.09 LDB: ============== END OF LOAD BALANCING =============== 1350.09 LDB: =============== DONE WITH MIGRATION ================ 1350.09 PRESSURE: 88300 0 0 0 0 0 0 0 0 0 GPRESSURE: 88300 0 0 0 0 0 0 0 0 0 PRESSAVG: 88300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88300 0 0 0 0 0 0 0 0 0 ENERGY: 88300 2895.7899 3328.1837 3234.8791 301.2437 -42.1038 -848.9553 0.0000 9571.6680 4267.1356 22707.8409 292.2717 18440.7053 22743.1928 296.9068 LDB: ============= START OF LOAD BALANCING ============== 1351.56 LDB: ============== END OF LOAD BALANCING =============== 1351.56 LDB: =============== DONE WITH MIGRATION ================ 1351.56 PRESSURE: 88400 0 0 0 0 0 0 0 0 0 GPRESSURE: 88400 0 0 0 0 0 0 0 0 0 PRESSAVG: 88400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88400 0 0 0 0 0 0 0 0 0 ENERGY: 88400 2843.1749 3272.8423 3256.0921 293.6377 -41.2327 -828.8220 0.0000 9589.1210 4386.6753 22771.4887 300.4594 18384.8133 22815.6843 297.9350 PRESSURE: 88500 0 0 0 0 0 0 0 0 0 GPRESSURE: 88500 0 0 0 0 0 0 0 0 0 PRESSAVG: 88500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88500 0 0 0 0 0 0 0 0 0 ENERGY: 88500 2860.0491 3307.2139 3211.7887 318.5949 -43.1269 -805.7555 0.0000 9583.6316 4364.8998 22797.2956 298.9679 18432.3959 22836.6207 299.1042 PRESSURE: 88600 0 0 0 0 0 0 0 0 0 GPRESSURE: 88600 0 0 0 0 0 0 0 0 0 PRESSAVG: 88600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88600 0 0 0 0 0 0 0 0 0 ENERGY: 88600 2870.3375 3305.8746 3231.3015 311.1677 -41.5812 -836.9343 0.0000 9577.1468 4362.0007 22779.3133 298.7694 18417.3126 22824.4352 299.1710 PRESSURE: 88700 0 0 0 0 0 0 0 0 0 GPRESSURE: 88700 0 0 0 0 0 0 0 0 0 PRESSAVG: 88700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88700 0 0 0 0 0 0 0 0 0 ENERGY: 88700 2888.8033 3284.5778 3271.1740 328.6359 -41.0174 -860.7554 0.0000 9577.7923 4348.0024 22797.2128 297.8106 18449.2105 22838.8826 299.1399 PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 PRESSAVG: 88800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88800 0 0 0 0 0 0 0 0 0 ENERGY: 88800 2844.5129 3311.1808 3265.3368 311.2604 -41.1362 -798.3584 0.0000 9567.2963 4321.2033 22781.2958 295.9750 18460.0925 22820.0751 298.4103 PRESSURE: 88900 0 0 0 0 0 0 0 0 0 GPRESSURE: 88900 0 0 0 0 0 0 0 0 0 PRESSAVG: 88900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88900 0 0 0 0 0 0 0 0 0 ENERGY: 88900 2825.6785 3328.1291 3257.0400 314.7139 -41.6462 -820.1161 0.0000 9564.3199 4370.4469 22798.5660 299.3479 18428.1191 22839.1913 298.1355 PRESSURE: 89000 0 0 0 0 0 0 0 0 0 GPRESSURE: 89000 0 0 0 0 0 0 0 0 0 PRESSAVG: 89000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89000 0 0 0 0 0 0 0 0 0 TIMING: 89000 CPU: 1352.01, 0.0148627/step Wall: 1360.52, 0.0149539/step, 0.469385 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 2860.1639 3278.6460 3261.7480 307.6565 -41.2177 -839.2283 0.0000 9557.4971 4419.4275 22804.6929 302.7027 18385.2654 22849.1939 299.1682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89100 0 0 0 0 0 0 0 0 0 GPRESSURE: 89100 0 0 0 0 0 0 0 0 0 PRESSAVG: 89100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89100 0 0 0 0 0 0 0 0 0 ENERGY: 89100 2810.1202 3313.3083 3245.3763 292.8731 -41.5238 -791.4569 0.0000 9572.8473 4387.4890 22789.0334 300.5152 18401.5444 22831.8018 299.4261 PRESSURE: 89200 0 0 0 0 0 0 0 0 0 GPRESSURE: 89200 0 0 0 0 0 0 0 0 0 PRESSAVG: 89200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89200 0 0 0 0 0 0 0 0 0 ENERGY: 89200 2892.0151 3326.3018 3226.6514 293.5038 -41.3502 -813.8685 0.0000 9578.3936 4339.8116 22801.4586 297.2496 18461.6470 22838.4192 298.7154 PRESSURE: 89300 0 0 0 0 0 0 0 0 0 GPRESSURE: 89300 0 0 0 0 0 0 0 0 0 PRESSAVG: 89300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89300 0 0 0 0 0 0 0 0 0 ENERGY: 89300 2889.6299 3299.1154 3235.8755 308.8769 -40.1166 -821.1679 0.0000 9602.0413 4356.0721 22830.3265 298.3633 18474.2544 22873.8812 298.9465 PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 PRESSAVG: 89400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89400 0 0 0 0 0 0 0 0 0 ENERGY: 89400 2900.8949 3312.5359 3252.0430 300.9856 -40.7517 -864.9746 0.0000 9597.8526 4344.1685 22802.7542 297.5480 18458.5857 22846.6275 299.9829 PRESSURE: 89500 0 0 0 0 0 0 0 0 0 GPRESSURE: 89500 0 0 0 0 0 0 0 0 0 PRESSAVG: 89500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89500 0 0 0 0 0 0 0 0 0 ENERGY: 89500 2880.3863 3297.4556 3252.6675 321.1230 -40.5716 -849.7387 0.0000 9597.1376 4379.7463 22838.2059 299.9848 18458.4596 22880.9632 299.5354 PRESSURE: 89600 0 0 0 0 0 0 0 0 0 GPRESSURE: 89600 0 0 0 0 0 0 0 0 0 PRESSAVG: 89600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89600 0 0 0 0 0 0 0 0 0 ENERGY: 89600 2867.4220 3309.4712 3240.6380 303.3004 -41.3076 -761.0501 0.0000 9567.2497 4332.1017 22817.8254 296.7215 18485.7237 22853.7703 301.0664 PRESSURE: 89700 0 0 0 0 0 0 0 0 0 GPRESSURE: 89700 0 0 0 0 0 0 0 0 0 PRESSAVG: 89700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89700 0 0 0 0 0 0 0 0 0 ENERGY: 89700 2891.1614 3305.3176 3250.8769 296.3090 -40.1482 -812.7016 0.0000 9571.9197 4405.1375 22867.8722 301.7240 18462.7348 22904.8782 301.3519 PRESSURE: 89800 0 0 0 0 0 0 0 0 0 GPRESSURE: 89800 0 0 0 0 0 0 0 0 0 PRESSAVG: 89800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89800 0 0 0 0 0 0 0 0 0 ENERGY: 89800 2868.1027 3286.5898 3248.4606 301.3458 -41.2373 -777.1213 0.0000 9578.4248 4366.2089 22830.7740 299.0576 18464.5651 22871.9366 300.4571 PRESSURE: 89900 0 0 0 0 0 0 0 0 0 GPRESSURE: 89900 0 0 0 0 0 0 0 0 0 PRESSAVG: 89900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89900 0 0 0 0 0 0 0 0 0 ENERGY: 89900 2856.2616 3319.6039 3256.7722 306.2263 -41.7492 -805.6894 0.0000 9558.2452 4364.0023 22813.6729 298.9065 18449.6707 22852.7143 300.8760 PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 PRESSAVG: 90000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90000 0 0 0 0 0 0 0 0 0 TIMING: 90000 CPU: 1366.54, 0.0145253/step Wall: 1375.13, 0.0146144/step, 0.45467 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 2834.9012 3274.1648 3282.5726 298.8936 -42.2516 -789.2962 0.0000 9569.5517 4384.9980 22813.5341 300.3445 18428.5361 22848.3476 299.8602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90100 0 0 0 0 0 0 0 0 0 GPRESSURE: 90100 0 0 0 0 0 0 0 0 0 PRESSAVG: 90100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90100 0 0 0 0 0 0 0 0 0 ENERGY: 90100 2901.7616 3299.0343 3241.3935 292.1581 -40.0887 -850.7725 0.0000 9578.4227 4332.4102 22754.3191 296.7426 18421.9089 22793.8587 297.8781 PRESSURE: 90200 0 0 0 0 0 0 0 0 0 GPRESSURE: 90200 0 0 0 0 0 0 0 0 0 PRESSAVG: 90200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90200 0 0 0 0 0 0 0 0 0 ENERGY: 90200 2897.3090 3316.1398 3199.8847 304.6931 -40.5655 -828.4005 0.0000 9573.0348 4327.8925 22749.9880 296.4332 18422.0954 22788.4930 297.8165 PRESSURE: 90300 0 0 0 0 0 0 0 0 0 GPRESSURE: 90300 0 0 0 0 0 0 0 0 0 PRESSAVG: 90300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90300 0 0 0 0 0 0 0 0 0 ENERGY: 90300 2817.5549 3332.4121 3232.6425 291.8681 -39.9597 -789.6777 0.0000 9586.0900 4328.1119 22759.0423 296.4482 18430.9303 22797.1436 295.5207 PRESSURE: 90400 0 0 0 0 0 0 0 0 0 GPRESSURE: 90400 0 0 0 0 0 0 0 0 0 PRESSAVG: 90400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90400 0 0 0 0 0 0 0 0 0 ENERGY: 90400 2846.4322 3256.6368 3246.5634 304.8586 -40.0465 -814.5705 0.0000 9594.6478 4338.2587 22732.7806 297.1432 18394.5218 22774.6206 295.7363 PRESSURE: 90500 0 0 0 0 0 0 0 0 0 GPRESSURE: 90500 0 0 0 0 0 0 0 0 0 PRESSAVG: 90500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90500 0 0 0 0 0 0 0 0 0 ENERGY: 90500 2837.2643 3357.4054 3258.6648 305.7811 -41.2354 -829.2380 0.0000 9589.9587 4265.2099 22743.8109 292.1398 18478.6010 22785.7731 296.5878 PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 PRESSAVG: 90600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90600 0 0 0 0 0 0 0 0 0 ENERGY: 90600 2827.1685 3286.2714 3260.1935 304.0968 -41.5524 -811.6547 0.0000 9594.2697 4371.5936 22790.3866 299.4264 18418.7929 22832.2403 298.2576 PRESSURE: 90700 0 0 0 0 0 0 0 0 0 GPRESSURE: 90700 0 0 0 0 0 0 0 0 0 PRESSAVG: 90700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90700 0 0 0 0 0 0 0 0 0 ENERGY: 90700 2835.9791 3361.3439 3220.3272 304.5660 -41.1051 -770.2089 0.0000 9578.1626 4339.6695 22828.7342 297.2398 18489.0647 22868.1848 299.9611 PRESSURE: 90800 0 0 0 0 0 0 0 0 0 GPRESSURE: 90800 0 0 0 0 0 0 0 0 0 PRESSAVG: 90800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90800 0 0 0 0 0 0 0 0 0 ENERGY: 90800 2856.2754 3329.4966 3267.4596 299.4634 -40.6842 -771.7979 0.0000 9551.5807 4338.3455 22830.1391 297.1491 18491.7936 22871.5783 300.0509 PRESSURE: 90900 0 0 0 0 0 0 0 0 0 GPRESSURE: 90900 0 0 0 0 0 0 0 0 0 PRESSAVG: 90900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90900 0 0 0 0 0 0 0 0 0 ENERGY: 90900 2840.1201 3293.0159 3248.3858 314.0020 -41.6346 -790.9418 0.0000 9554.7285 4415.6410 22833.3170 302.4434 18417.6760 22874.4681 300.9970 PRESSURE: 91000 0 0 0 0 0 0 0 0 0 GPRESSURE: 91000 0 0 0 0 0 0 0 0 0 PRESSAVG: 91000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91000 0 0 0 0 0 0 0 0 0 TIMING: 91000 CPU: 1381.3, 0.0147653/step Wall: 1389.99, 0.0148585/step, 0.458138 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 2858.7684 3298.5620 3248.1448 318.9575 -40.5430 -794.4959 0.0000 9552.9426 4330.0263 22772.3628 296.5793 18442.3364 22814.2381 299.6056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91100 0 0 0 0 0 0 0 0 0 GPRESSURE: 91100 0 0 0 0 0 0 0 0 0 PRESSAVG: 91100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91100 0 0 0 0 0 0 0 0 0 ENERGY: 91100 2855.3180 3218.4217 3257.7416 313.6976 -41.0964 -822.6216 0.0000 9562.4527 4374.7359 22718.6495 299.6417 18343.9136 22759.3852 297.0185 PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 PRESSAVG: 91200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91200 0 0 0 0 0 0 0 0 0 ENERGY: 91200 2868.3827 3284.6195 3291.4579 303.7945 -41.4281 -833.1786 0.0000 9565.0789 4354.6946 22793.4215 298.2690 18438.7269 22834.4792 299.1565 PRESSURE: 91300 0 0 0 0 0 0 0 0 0 GPRESSURE: 91300 0 0 0 0 0 0 0 0 0 PRESSAVG: 91300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91300 0 0 0 0 0 0 0 0 0 ENERGY: 91300 2843.0074 3347.4920 3278.9272 309.9165 -41.1792 -802.1247 0.0000 9569.4155 4333.1786 22838.6334 296.7952 18505.4548 22881.7608 299.4808 PRESSURE: 91400 0 0 0 0 0 0 0 0 0 GPRESSURE: 91400 0 0 0 0 0 0 0 0 0 PRESSAVG: 91400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91400 0 0 0 0 0 0 0 0 0 ENERGY: 91400 2854.3644 3302.8816 3313.9932 303.6181 -41.3692 -863.0107 0.0000 9569.5437 4370.5758 22810.5969 299.3567 18440.0211 22856.8696 301.5325 PRESSURE: 91500 0 0 0 0 0 0 0 0 0 GPRESSURE: 91500 0 0 0 0 0 0 0 0 0 PRESSAVG: 91500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91500 0 0 0 0 0 0 0 0 0 ENERGY: 91500 2848.8751 3338.7922 3251.6009 309.2709 -40.8669 -816.1871 0.0000 9568.1640 4388.2045 22847.8537 300.5642 18459.6492 22888.3350 299.4966 PRESSURE: 91600 0 0 0 0 0 0 0 0 0 GPRESSURE: 91600 0 0 0 0 0 0 0 0 0 PRESSAVG: 91600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91600 0 0 0 0 0 0 0 0 0 ENERGY: 91600 2884.1863 3319.7447 3251.0604 287.7706 -40.1781 -798.8234 0.0000 9556.7384 4333.4377 22793.9364 296.8130 18460.4987 22831.5704 300.7043 PRESSURE: 91700 0 0 0 0 0 0 0 0 0 GPRESSURE: 91700 0 0 0 0 0 0 0 0 0 PRESSAVG: 91700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91700 0 0 0 0 0 0 0 0 0 ENERGY: 91700 2833.1569 3307.9521 3258.1643 313.7373 -40.0935 -756.3188 0.0000 9548.8388 4380.9320 22846.3693 300.0661 18465.4372 22886.4129 300.7604 PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 PRESSAVG: 91800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91800 0 0 0 0 0 0 0 0 0 ENERGY: 91800 2831.4393 3303.7813 3275.4106 308.8228 -38.4255 -774.5889 0.0000 9564.7002 4323.0717 22794.2115 296.1030 18471.1398 22828.9719 300.1765 PRESSURE: 91900 0 0 0 0 0 0 0 0 0 GPRESSURE: 91900 0 0 0 0 0 0 0 0 0 PRESSAVG: 91900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91900 0 0 0 0 0 0 0 0 0 ENERGY: 91900 2786.4996 3346.5324 3246.0380 304.9665 -37.5380 -811.2273 0.0000 9554.9514 4339.3926 22729.6154 297.2209 18390.2228 22770.0804 297.3414 PRESSURE: 92000 0 0 0 0 0 0 0 0 0 GPRESSURE: 92000 0 0 0 0 0 0 0 0 0 PRESSAVG: 92000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92000 0 0 0 0 0 0 0 0 0 TIMING: 92000 CPU: 1396.22, 0.0149201/step Wall: 1405, 0.0150127/step, 0.45872 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 2805.6280 3283.3702 3238.0367 338.4326 -37.7496 -731.2054 0.0000 9564.6722 4303.1337 22764.3182 294.7374 18461.1845 22806.2910 296.9483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92100 0 0 0 0 0 0 0 0 0 GPRESSURE: 92100 0 0 0 0 0 0 0 0 0 PRESSAVG: 92100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92100 0 0 0 0 0 0 0 0 0 ENERGY: 92100 2879.1552 3334.5397 3262.5149 293.2787 -38.5112 -842.4812 0.0000 9600.7231 4295.1202 22784.3395 294.1885 18489.2192 22824.1118 297.4356 PRESSURE: 92200 0 0 0 0 0 0 0 0 0 GPRESSURE: 92200 0 0 0 0 0 0 0 0 0 PRESSAVG: 92200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92200 0 0 0 0 0 0 0 0 0 ENERGY: 92200 2821.6363 3255.4156 3247.6392 305.1979 -38.5266 -822.0651 0.0000 9612.5329 4363.3711 22745.2013 298.8632 18381.8302 22787.9222 296.8403 LDB: ============= START OF LOAD BALANCING ============== 1409.71 LDB: ============== END OF LOAD BALANCING =============== 1409.71 LDB: =============== DONE WITH MIGRATION ================ 1409.71 PRESSURE: 92300 0 0 0 0 0 0 0 0 0 GPRESSURE: 92300 0 0 0 0 0 0 0 0 0 PRESSAVG: 92300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92300 0 0 0 0 0 0 0 0 0 ENERGY: 92300 2795.6472 3186.1216 3282.5081 306.9761 -41.3805 -768.9308 0.0000 9591.9981 4333.7208 22686.6607 296.8324 18352.9398 22726.4554 295.6993 LDB: ============= START OF LOAD BALANCING ============== 1411.24 LDB: ============== END OF LOAD BALANCING =============== 1411.24 LDB: =============== DONE WITH MIGRATION ================ 1411.24 PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 PRESSAVG: 92400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92400 0 0 0 0 0 0 0 0 0 ENERGY: 92400 2796.1667 3346.9142 3265.8532 291.8105 -41.4649 -869.2395 0.0000 9591.2163 4361.0256 22742.2822 298.7026 18381.2566 22784.3758 297.0649 PRESSURE: 92500 0 0 0 0 0 0 0 0 0 GPRESSURE: 92500 0 0 0 0 0 0 0 0 0 PRESSAVG: 92500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92500 0 0 0 0 0 0 0 0 0 ENERGY: 92500 2824.6592 3300.3588 3277.1240 290.2759 -39.5267 -810.7988 0.0000 9552.2765 4410.7301 22805.0991 302.1070 18394.3690 22846.1134 298.4752 PRESSURE: 92600 0 0 0 0 0 0 0 0 0 GPRESSURE: 92600 0 0 0 0 0 0 0 0 0 PRESSAVG: 92600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92600 0 0 0 0 0 0 0 0 0 ENERGY: 92600 2782.6112 3270.5417 3240.3766 330.0061 -40.4054 -762.1851 0.0000 9538.5846 4358.3733 22717.9029 298.5209 18359.5297 22759.7638 298.7889 PRESSURE: 92700 0 0 0 0 0 0 0 0 0 GPRESSURE: 92700 0 0 0 0 0 0 0 0 0 PRESSAVG: 92700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92700 0 0 0 0 0 0 0 0 0 ENERGY: 92700 2818.2034 3257.5938 3243.7107 320.5227 -40.2560 -765.9266 0.0000 9552.6440 4416.6442 22803.1361 302.5121 18386.4919 22845.0964 297.9067 PRESSURE: 92800 0 0 0 0 0 0 0 0 0 GPRESSURE: 92800 0 0 0 0 0 0 0 0 0 PRESSAVG: 92800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92800 0 0 0 0 0 0 0 0 0 ENERGY: 92800 2872.0085 3288.8563 3274.1755 314.4983 -39.6196 -809.9678 0.0000 9578.5588 4368.9504 22847.4603 299.2454 18478.5099 22883.4624 300.2550 PRESSURE: 92900 0 0 0 0 0 0 0 0 0 GPRESSURE: 92900 0 0 0 0 0 0 0 0 0 PRESSAVG: 92900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92900 0 0 0 0 0 0 0 0 0 ENERGY: 92900 2782.0673 3314.2558 3243.8201 317.6054 -37.6602 -745.6965 0.0000 9566.4807 4407.5343 22848.4069 301.8881 18440.8727 22889.8060 300.7248 PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 PRESSAVG: 93000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93000 0 0 0 0 0 0 0 0 0 TIMING: 93000 CPU: 1410.94, 0.014723/step Wall: 1419.82, 0.0148163/step, 0.448604 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 2833.1222 3326.4016 3280.7802 317.6578 -39.0573 -819.8932 0.0000 9563.9736 4347.7359 22810.7207 297.7923 18462.9849 22844.1146 301.1907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93100 0 0 0 0 0 0 0 0 0 GPRESSURE: 93100 0 0 0 0 0 0 0 0 0 PRESSAVG: 93100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93100 0 0 0 0 0 0 0 0 0 ENERGY: 93100 2837.8207 3299.1516 3261.1229 307.1842 -39.2890 -793.2066 0.0000 9543.0105 4371.3344 22787.1286 299.4087 18415.7942 22828.3488 298.3173 PRESSURE: 93200 0 0 0 0 0 0 0 0 0 GPRESSURE: 93200 0 0 0 0 0 0 0 0 0 PRESSAVG: 93200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93200 0 0 0 0 0 0 0 0 0 ENERGY: 93200 2854.5176 3340.3233 3254.0524 314.9954 -39.3464 -806.3292 0.0000 9568.6245 4294.4252 22781.2628 294.1409 18486.8376 22826.7445 300.7474 PRESSURE: 93300 0 0 0 0 0 0 0 0 0 GPRESSURE: 93300 0 0 0 0 0 0 0 0 0 PRESSAVG: 93300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93300 0 0 0 0 0 0 0 0 0 ENERGY: 93300 2808.2012 3291.4974 3286.1008 307.2707 -39.1756 -793.5615 0.0000 9574.3434 4361.8785 22796.5549 298.7610 18434.6764 22838.1624 298.3741 PRESSURE: 93400 0 0 0 0 0 0 0 0 0 GPRESSURE: 93400 0 0 0 0 0 0 0 0 0 PRESSAVG: 93400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93400 0 0 0 0 0 0 0 0 0 ENERGY: 93400 2856.0983 3325.1588 3255.9291 301.6254 -39.4477 -800.2211 0.0000 9572.1596 4417.8899 22889.1924 302.5974 18471.3025 22929.7203 299.6512 PRESSURE: 93500 0 0 0 0 0 0 0 0 0 GPRESSURE: 93500 0 0 0 0 0 0 0 0 0 PRESSAVG: 93500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93500 0 0 0 0 0 0 0 0 0 ENERGY: 93500 2811.9066 3271.2583 3269.4614 303.3328 -39.5480 -825.5303 0.0000 9575.1779 4430.5166 22796.5753 303.4623 18366.0587 22835.7123 299.8621 PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 PRESSAVG: 93600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93600 0 0 0 0 0 0 0 0 0 ENERGY: 93600 2801.4612 3315.9435 3273.8153 328.3506 -40.0556 -821.1203 0.0000 9556.6807 4356.5141 22771.5895 298.3936 18415.0755 22815.9597 299.7146 PRESSURE: 93700 0 0 0 0 0 0 0 0 0 GPRESSURE: 93700 0 0 0 0 0 0 0 0 0 PRESSAVG: 93700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93700 0 0 0 0 0 0 0 0 0 ENERGY: 93700 2824.7665 3220.6307 3320.1331 297.2779 -38.8663 -771.3974 0.0000 9569.8031 4340.2785 22762.6260 297.2815 18422.3476 22805.9710 296.5107 PRESSURE: 93800 0 0 0 0 0 0 0 0 0 GPRESSURE: 93800 0 0 0 0 0 0 0 0 0 PRESSAVG: 93800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93800 0 0 0 0 0 0 0 0 0 ENERGY: 93800 2768.2220 3316.3342 3284.5247 315.1650 -39.4362 -775.0523 0.0000 9574.3908 4351.2837 22795.4317 298.0353 18444.1481 22831.7068 298.2128 PRESSURE: 93900 0 0 0 0 0 0 0 0 0 GPRESSURE: 93900 0 0 0 0 0 0 0 0 0 PRESSAVG: 93900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93900 0 0 0 0 0 0 0 0 0 ENERGY: 93900 2849.9665 3320.9833 3294.6190 317.8387 -39.5676 -864.3932 0.0000 9576.0046 4289.1093 22744.5607 293.7768 18455.4514 22785.4600 296.8991 PRESSURE: 94000 0 0 0 0 0 0 0 0 0 GPRESSURE: 94000 0 0 0 0 0 0 0 0 0 PRESSAVG: 94000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94000 0 0 0 0 0 0 0 0 0 TIMING: 94000 CPU: 1426.31, 0.0153645/step Wall: 1435.28, 0.0154611/step, 0.463834 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 2748.6622 3332.0401 3238.4751 298.4818 -40.5217 -794.7781 0.0000 9578.8271 4377.5789 22738.7654 299.8364 18361.1865 22782.2100 298.0798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94100 0 0 0 0 0 0 0 0 0 GPRESSURE: 94100 0 0 0 0 0 0 0 0 0 PRESSAVG: 94100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94100 0 0 0 0 0 0 0 0 0 ENERGY: 94100 2845.3869 3342.8389 3303.8721 277.4332 -38.0718 -858.5254 0.0000 9569.0153 4341.3901 22783.3393 297.3577 18441.9493 22828.6172 297.4652 PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 PRESSAVG: 94200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94200 0 0 0 0 0 0 0 0 0 ENERGY: 94200 2801.8401 3344.6527 3266.2744 322.7807 -38.3068 -765.2250 0.0000 9559.3403 4286.1400 22777.4963 293.5734 18491.3563 22812.6868 297.7033 PRESSURE: 94300 0 0 0 0 0 0 0 0 0 GPRESSURE: 94300 0 0 0 0 0 0 0 0 0 PRESSAVG: 94300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94300 0 0 0 0 0 0 0 0 0 ENERGY: 94300 2792.1843 3346.0817 3238.1500 301.2635 -39.6328 -836.5252 0.0000 9580.1148 4312.7560 22694.3922 295.3964 18381.6362 22734.4876 297.1623 PRESSURE: 94400 0 0 0 0 0 0 0 0 0 GPRESSURE: 94400 0 0 0 0 0 0 0 0 0 PRESSAVG: 94400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94400 0 0 0 0 0 0 0 0 0 ENERGY: 94400 2872.1743 3257.2998 3263.3040 314.6823 -40.5778 -849.3720 0.0000 9589.4861 4336.8174 22743.8140 297.0445 18406.9966 22780.6729 296.0165 PRESSURE: 94500 0 0 0 0 0 0 0 0 0 GPRESSURE: 94500 0 0 0 0 0 0 0 0 0 PRESSAVG: 94500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94500 0 0 0 0 0 0 0 0 0 ENERGY: 94500 2844.5630 3291.7678 3286.4127 316.0709 -40.7187 -843.8175 0.0000 9584.5486 4352.9385 22791.7654 298.1487 18438.8268 22834.0272 296.5096 PRESSURE: 94600 0 0 0 0 0 0 0 0 0 GPRESSURE: 94600 0 0 0 0 0 0 0 0 0 PRESSAVG: 94600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94600 0 0 0 0 0 0 0 0 0 ENERGY: 94600 2810.2931 3337.8953 3239.3589 318.0720 -38.0605 -788.5392 0.0000 9585.5608 4345.3962 22809.9765 297.6321 18464.5803 22848.6317 298.6503 PRESSURE: 94700 0 0 0 0 0 0 0 0 0 GPRESSURE: 94700 0 0 0 0 0 0 0 0 0 PRESSAVG: 94700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94700 0 0 0 0 0 0 0 0 0 ENERGY: 94700 2769.9723 3292.4341 3255.2571 304.1669 -40.2508 -757.4816 0.0000 9594.3528 4432.0262 22850.4769 303.5657 18418.4507 22887.8509 298.6026 PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 PRESSAVG: 94800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94800 0 0 0 0 0 0 0 0 0 ENERGY: 94800 2861.1546 3354.6500 3308.4272 306.1956 -40.5943 -855.6113 0.0000 9592.1106 4309.6014 22835.9339 295.1804 18526.3325 22871.2515 300.9816 PRESSURE: 94900 0 0 0 0 0 0 0 0 0 GPRESSURE: 94900 0 0 0 0 0 0 0 0 0 PRESSAVG: 94900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94900 0 0 0 0 0 0 0 0 0 ENERGY: 94900 2879.2356 3249.7039 3263.3032 311.8307 -40.6325 -830.5290 0.0000 9560.8253 4396.2041 22789.9413 301.1121 18393.7372 22827.4113 298.7856 PRESSURE: 95000 0 0 0 0 0 0 0 0 0 GPRESSURE: 95000 0 0 0 0 0 0 0 0 0 PRESSAVG: 95000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95000 0 0 0 0 0 0 0 0 0 TIMING: 95000 CPU: 1441.51, 0.0151993/step Wall: 1450.58, 0.0152966/step, 0.454648 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 2879.1390 3346.2629 3284.3803 312.0488 -41.8972 -817.0053 0.0000 9570.3368 4322.6795 22855.9448 296.0761 18533.2653 22894.1926 300.6142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95100 0 0 0 0 0 0 0 0 0 GPRESSURE: 95100 0 0 0 0 0 0 0 0 0 PRESSAVG: 95100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95100 0 0 0 0 0 0 0 0 0 ENERGY: 95100 2742.3506 3282.5923 3286.0861 300.5741 -39.1455 -753.5165 0.0000 9586.0228 4357.4694 22762.4332 298.4590 18404.9638 22793.3184 299.3374 PRESSURE: 95200 0 0 0 0 0 0 0 0 0 GPRESSURE: 95200 0 0 0 0 0 0 0 0 0 PRESSAVG: 95200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95200 0 0 0 0 0 0 0 0 0 ENERGY: 95200 2827.8273 3254.3192 3255.2494 309.9162 -38.7362 -803.6390 0.0000 9596.1622 4378.7476 22779.8469 299.9164 18401.0993 22822.7433 298.5832 PRESSURE: 95300 0 0 0 0 0 0 0 0 0 GPRESSURE: 95300 0 0 0 0 0 0 0 0 0 PRESSAVG: 95300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95300 0 0 0 0 0 0 0 0 0 ENERGY: 95300 2818.9798 3242.6309 3263.4726 296.7203 -38.1636 -815.9358 0.0000 9595.8263 4360.5280 22724.0586 298.6685 18363.5305 22767.0910 298.4233 PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 PRESSAVG: 95400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95400 0 0 0 0 0 0 0 0 0 ENERGY: 95400 2794.4203 3273.6638 3243.7854 305.7103 -39.8413 -824.0267 0.0000 9583.2943 4408.7524 22745.7584 301.9716 18337.0060 22790.4115 296.3258 PRESSURE: 95500 0 0 0 0 0 0 0 0 0 GPRESSURE: 95500 0 0 0 0 0 0 0 0 0 PRESSAVG: 95500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95500 0 0 0 0 0 0 0 0 0 ENERGY: 95500 2746.6239 3234.6281 3258.5003 305.9632 -39.3595 -665.5067 0.0000 9567.7802 4387.3336 22795.9631 300.5045 18408.6295 22833.5244 298.3823 PRESSURE: 95600 0 0 0 0 0 0 0 0 0 GPRESSURE: 95600 0 0 0 0 0 0 0 0 0 PRESSAVG: 95600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95600 0 0 0 0 0 0 0 0 0 ENERGY: 95600 2841.5296 3292.2524 3287.3512 292.1969 -37.8843 -823.1946 0.0000 9566.4197 4312.4555 22731.1263 295.3758 18418.6708 22775.6468 297.0317 PRESSURE: 95700 0 0 0 0 0 0 0 0 0 GPRESSURE: 95700 0 0 0 0 0 0 0 0 0 PRESSAVG: 95700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95700 0 0 0 0 0 0 0 0 0 ENERGY: 95700 2819.6432 3229.7284 3308.2361 316.2446 -40.0954 -828.5587 0.0000 9577.5345 4345.6026 22728.3354 297.6462 18382.7328 22765.8988 297.4805 PRESSURE: 95800 0 0 0 0 0 0 0 0 0 GPRESSURE: 95800 0 0 0 0 0 0 0 0 0 PRESSAVG: 95800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95800 0 0 0 0 0 0 0 0 0 ENERGY: 95800 2821.1794 3301.8973 3236.3218 280.5929 -39.4586 -827.8173 0.0000 9601.2452 4296.9134 22670.8742 294.3113 18373.9608 22709.8984 295.6490 PRESSURE: 95900 0 0 0 0 0 0 0 0 0 GPRESSURE: 95900 0 0 0 0 0 0 0 0 0 PRESSAVG: 95900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95900 0 0 0 0 0 0 0 0 0 ENERGY: 95900 2803.8066 3281.5078 3255.5928 283.0070 -39.5233 -828.9557 0.0000 9590.2337 4364.6462 22710.3152 298.9506 18345.6690 22746.6317 294.7392 PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 PRESSAVG: 96000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96000 0 0 0 0 0 0 0 0 0 TIMING: 96000 CPU: 1456.75, 0.0152453/step Wall: 1465.92, 0.0153436/step, 0.451784 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 2825.8752 3269.6569 3274.1156 296.5790 -38.1826 -779.1564 0.0000 9561.5962 4307.3217 22717.8057 295.0242 18410.4839 22761.0799 296.1584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96100 0 0 0 0 0 0 0 0 0 GPRESSURE: 96100 0 0 0 0 0 0 0 0 0 PRESSAVG: 96100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96100 0 0 0 0 0 0 0 0 0 ENERGY: 96100 2872.6506 3245.4953 3292.1600 298.8746 -39.3423 -860.1336 0.0000 9571.9542 4308.7747 22690.4336 295.1237 18381.6589 22731.1014 297.4070 PRESSURE: 96200 0 0 0 0 0 0 0 0 0 GPRESSURE: 96200 0 0 0 0 0 0 0 0 0 PRESSAVG: 96200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96200 0 0 0 0 0 0 0 0 0 ENERGY: 96200 2805.8061 3244.7704 3279.5251 333.6846 -41.2456 -772.1587 0.0000 9570.4307 4288.9553 22709.7680 293.7662 18420.8127 22752.9693 295.9385 LDB: ============= START OF LOAD BALANCING ============== 1470.47 LDB: ============== END OF LOAD BALANCING =============== 1470.47 LDB: =============== DONE WITH MIGRATION ================ 1470.47 PRESSURE: 96300 0 0 0 0 0 0 0 0 0 GPRESSURE: 96300 0 0 0 0 0 0 0 0 0 PRESSAVG: 96300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96300 0 0 0 0 0 0 0 0 0 ENERGY: 96300 2790.6439 3294.8440 3254.2010 296.6527 -40.9362 -761.5822 0.0000 9564.7383 4364.4063 22762.9679 298.9341 18398.5616 22801.0909 298.8441 LDB: ============= START OF LOAD BALANCING ============== 1471.99 LDB: ============== END OF LOAD BALANCING =============== 1471.99 LDB: =============== DONE WITH MIGRATION ================ 1471.99 PRESSURE: 96400 0 0 0 0 0 0 0 0 0 GPRESSURE: 96400 0 0 0 0 0 0 0 0 0 PRESSAVG: 96400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96400 0 0 0 0 0 0 0 0 0 ENERGY: 96400 2763.0645 3346.8680 3262.8898 288.4059 -40.9352 -761.9931 0.0000 9578.0249 4385.7693 22822.0941 300.3974 18436.3248 22861.0570 299.3054 PRESSURE: 96500 0 0 0 0 0 0 0 0 0 GPRESSURE: 96500 0 0 0 0 0 0 0 0 0 PRESSAVG: 96500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96500 0 0 0 0 0 0 0 0 0 ENERGY: 96500 2797.6125 3302.0207 3277.4349 298.1252 -39.6631 -808.5547 0.0000 9591.7823 4431.6833 22850.4411 303.5422 18418.7578 22890.7112 300.6206 PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 PRESSAVG: 96600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96600 0 0 0 0 0 0 0 0 0 ENERGY: 96600 2819.6973 3330.4997 3286.9208 297.7000 -38.7940 -852.3738 0.0000 9590.0541 4410.9126 22844.6167 302.1195 18433.7041 22886.3068 301.7665 PRESSURE: 96700 0 0 0 0 0 0 0 0 0 GPRESSURE: 96700 0 0 0 0 0 0 0 0 0 PRESSAVG: 96700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96700 0 0 0 0 0 0 0 0 0 ENERGY: 96700 2895.2198 3282.4009 3258.4754 314.3787 -39.6534 -907.6448 0.0000 9601.0425 4351.6684 22755.8873 298.0617 18404.2189 22798.1825 298.1159 PRESSURE: 96800 0 0 0 0 0 0 0 0 0 GPRESSURE: 96800 0 0 0 0 0 0 0 0 0 PRESSAVG: 96800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96800 0 0 0 0 0 0 0 0 0 ENERGY: 96800 2841.8947 3361.2834 3266.4316 306.2675 -41.0835 -822.7371 0.0000 9591.5764 4292.0106 22795.6436 293.9755 18503.6331 22831.1695 298.7832 PRESSURE: 96900 0 0 0 0 0 0 0 0 0 GPRESSURE: 96900 0 0 0 0 0 0 0 0 0 PRESSAVG: 96900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96900 0 0 0 0 0 0 0 0 0 ENERGY: 96900 2831.7741 3326.1536 3250.7696 317.6227 -39.9458 -770.7621 0.0000 9580.9321 4328.6395 22825.1835 296.4843 18496.5441 22861.3554 299.0386 PRESSURE: 97000 0 0 0 0 0 0 0 0 0 GPRESSURE: 97000 0 0 0 0 0 0 0 0 0 PRESSAVG: 97000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97000 0 0 0 0 0 0 0 0 0 TIMING: 97000 CPU: 1471.52, 0.0147664/step Wall: 1480.78, 0.0148596/step, 0.433406 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 2860.3632 3311.9358 3249.2199 308.0252 -40.4817 -823.8306 0.0000 9594.9088 4405.6554 22865.7961 301.7594 18460.1406 22898.8917 299.8114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97100 0 0 0 0 0 0 0 0 0 GPRESSURE: 97100 0 0 0 0 0 0 0 0 0 PRESSAVG: 97100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97100 0 0 0 0 0 0 0 0 0 ENERGY: 97100 2809.5407 3337.5719 3226.9159 282.9463 -41.3008 -842.6493 0.0000 9598.4442 4452.5927 22824.0616 304.9744 18371.4689 22863.3447 302.3471 PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 PRESSAVG: 97200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97200 0 0 0 0 0 0 0 0 0 ENERGY: 97200 2814.4830 3337.7326 3265.9909 311.0086 -41.1521 -858.6767 0.0000 9603.3893 4384.2796 22817.0552 300.2953 18432.7756 22862.9423 298.3690 PRESSURE: 97300 0 0 0 0 0 0 0 0 0 GPRESSURE: 97300 0 0 0 0 0 0 0 0 0 PRESSAVG: 97300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97300 0 0 0 0 0 0 0 0 0 ENERGY: 97300 2848.1616 3343.1350 3254.7668 313.4226 -39.5751 -832.6047 0.0000 9603.2200 4406.1029 22896.6292 301.7901 18490.5263 22941.1694 300.6187 PRESSURE: 97400 0 0 0 0 0 0 0 0 0 GPRESSURE: 97400 0 0 0 0 0 0 0 0 0 PRESSAVG: 97400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97400 0 0 0 0 0 0 0 0 0 ENERGY: 97400 2890.9572 3291.8336 3245.1200 310.7622 -40.4692 -810.8251 0.0000 9600.9907 4314.8415 22803.2109 295.5393 18488.3695 22841.3179 299.7105 PRESSURE: 97500 0 0 0 0 0 0 0 0 0 GPRESSURE: 97500 0 0 0 0 0 0 0 0 0 PRESSAVG: 97500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97500 0 0 0 0 0 0 0 0 0 ENERGY: 97500 2835.4267 3337.3588 3261.8403 294.5803 -42.1347 -788.1342 0.0000 9582.6417 4359.0246 22840.6035 298.5655 18481.5789 22882.8411 300.1306 PRESSURE: 97600 0 0 0 0 0 0 0 0 0 GPRESSURE: 97600 0 0 0 0 0 0 0 0 0 PRESSAVG: 97600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97600 0 0 0 0 0 0 0 0 0 ENERGY: 97600 2830.2083 3243.7757 3286.9075 329.3213 -41.3250 -808.3434 0.0000 9578.5933 4354.0655 22773.2033 298.2259 18419.1378 22810.1319 299.7572 PRESSURE: 97700 0 0 0 0 0 0 0 0 0 GPRESSURE: 97700 0 0 0 0 0 0 0 0 0 PRESSAVG: 97700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97700 0 0 0 0 0 0 0 0 0 ENERGY: 97700 2833.0541 3297.6193 3262.3478 298.3545 -39.2197 -772.3252 0.0000 9559.4076 4338.1665 22777.4048 297.1369 18439.2383 22814.4013 298.1729 PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 PRESSAVG: 97800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97800 0 0 0 0 0 0 0 0 0 ENERGY: 97800 2844.0268 3327.9689 3286.0051 308.1683 -39.3527 -837.5852 0.0000 9579.8121 4242.4730 22711.5163 290.5825 18469.0433 22753.2210 295.8230 PRESSURE: 97900 0 0 0 0 0 0 0 0 0 GPRESSURE: 97900 0 0 0 0 0 0 0 0 0 PRESSAVG: 97900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97900 0 0 0 0 0 0 0 0 0 ENERGY: 97900 2851.8403 3319.3405 3285.6643 289.4480 -39.6923 -849.7335 0.0000 9599.7254 4336.8901 22793.4827 297.0495 18456.5926 22833.1775 297.3877 PRESSURE: 98000 0 0 0 0 0 0 0 0 0 GPRESSURE: 98000 0 0 0 0 0 0 0 0 0 PRESSAVG: 98000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98000 0 0 0 0 0 0 0 0 0 TIMING: 98000 CPU: 1486.12, 0.0145989/step Wall: 1495.47, 0.0146872/step, 0.424297 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 2825.9806 3324.9743 3271.9171 316.7490 -40.1106 -810.9106 0.0000 9572.4375 4310.0585 22771.0957 295.2117 18461.0372 22812.8697 298.9010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98100 0 0 0 0 0 0 0 0 0 GPRESSURE: 98100 0 0 0 0 0 0 0 0 0 PRESSAVG: 98100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98100 0 0 0 0 0 0 0 0 0 ENERGY: 98100 2813.6523 3294.7799 3265.9695 285.6187 -39.8154 -730.1515 0.0000 9556.9274 4440.5459 22887.5269 304.1492 18446.9809 22926.6272 300.7404 PRESSURE: 98200 0 0 0 0 0 0 0 0 0 GPRESSURE: 98200 0 0 0 0 0 0 0 0 0 PRESSAVG: 98200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98200 0 0 0 0 0 0 0 0 0 ENERGY: 98200 2864.4725 3297.4643 3280.7575 295.5191 -40.2092 -786.4249 0.0000 9552.6607 4374.7858 22839.0259 299.6451 18464.2400 22878.8307 302.1535 PRESSURE: 98300 0 0 0 0 0 0 0 0 0 GPRESSURE: 98300 0 0 0 0 0 0 0 0 0 PRESSAVG: 98300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98300 0 0 0 0 0 0 0 0 0 ENERGY: 98300 2840.1324 3328.9436 3245.7903 308.4570 -40.1897 -805.6071 0.0000 9580.1876 4397.5019 22855.2161 301.2010 18457.7142 22898.2051 300.6343 PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 PRESSAVG: 98400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98400 0 0 0 0 0 0 0 0 0 ENERGY: 98400 2820.8569 3256.9249 3267.7290 326.0589 -39.9395 -812.6884 0.0000 9569.5587 4378.2455 22766.7460 299.8820 18388.5005 22804.3777 299.3742 PRESSURE: 98500 0 0 0 0 0 0 0 0 0 GPRESSURE: 98500 0 0 0 0 0 0 0 0 0 PRESSAVG: 98500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98500 0 0 0 0 0 0 0 0 0 ENERGY: 98500 2813.3436 3343.9736 3243.8882 301.6689 -41.4724 -891.7108 0.0000 9588.1835 4431.4060 22789.2806 303.5232 18357.8746 22833.7520 298.8478 PRESSURE: 98600 0 0 0 0 0 0 0 0 0 GPRESSURE: 98600 0 0 0 0 0 0 0 0 0 PRESSAVG: 98600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98600 0 0 0 0 0 0 0 0 0 ENERGY: 98600 2882.4562 3344.1880 3243.5188 327.5195 -41.0871 -867.5622 0.0000 9595.9116 4319.4690 22804.4138 295.8562 18484.9447 22844.4233 297.5223 PRESSURE: 98700 0 0 0 0 0 0 0 0 0 GPRESSURE: 98700 0 0 0 0 0 0 0 0 0 PRESSAVG: 98700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98700 0 0 0 0 0 0 0 0 0 ENERGY: 98700 2832.7724 3304.6191 3231.5316 295.9458 -41.3485 -799.5052 0.0000 9584.7684 4393.8173 22802.6009 300.9486 18408.7836 22842.0054 298.7899 PRESSURE: 98800 0 0 0 0 0 0 0 0 0 GPRESSURE: 98800 0 0 0 0 0 0 0 0 0 PRESSAVG: 98800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98800 0 0 0 0 0 0 0 0 0 ENERGY: 98800 2901.0187 3324.5997 3238.4962 306.8226 -40.9580 -840.2678 0.0000 9589.6109 4331.5505 22810.8729 296.6837 18479.3224 22850.8428 299.5251 PRESSURE: 98900 0 0 0 0 0 0 0 0 0 GPRESSURE: 98900 0 0 0 0 0 0 0 0 0 PRESSAVG: 98900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98900 0 0 0 0 0 0 0 0 0 ENERGY: 98900 2881.9623 3281.0963 3256.0898 317.9393 -40.0328 -817.0381 0.0000 9580.4367 4342.9120 22803.3655 297.4619 18460.4535 22845.2682 299.5139 PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 PRESSAVG: 99000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99000 0 0 0 0 0 0 0 0 0 TIMING: 99000 CPU: 1500.75, 0.0146332/step Wall: 1510.19, 0.0147239/step, 0.421267 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 2832.1841 3368.9033 3246.6244 306.7980 -40.6204 -867.3074 0.0000 9576.4794 4340.4601 22763.5215 297.2940 18423.0614 22807.7390 297.6934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99100 0 0 0 0 0 0 0 0 0 GPRESSURE: 99100 0 0 0 0 0 0 0 0 0 PRESSAVG: 99100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99100 0 0 0 0 0 0 0 0 0 ENERGY: 99100 2843.3376 3336.4874 3237.6996 304.0963 -39.9101 -766.6109 0.0000 9558.0764 4369.1303 22842.3066 299.2577 18473.1763 22880.8634 299.7703 PRESSURE: 99200 0 0 0 0 0 0 0 0 0 GPRESSURE: 99200 0 0 0 0 0 0 0 0 0 PRESSAVG: 99200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99200 0 0 0 0 0 0 0 0 0 ENERGY: 99200 2769.3164 3260.2937 3260.8961 323.8316 -39.7400 -755.1659 0.0000 9556.5918 4410.0717 22786.0953 302.0619 18376.0236 22820.2514 299.2397 PRESSURE: 99300 0 0 0 0 0 0 0 0 0 GPRESSURE: 99300 0 0 0 0 0 0 0 0 0 PRESSAVG: 99300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99300 0 0 0 0 0 0 0 0 0 ENERGY: 99300 2770.8058 3366.7673 3263.5931 291.7167 -38.5294 -771.3350 0.0000 9556.8524 4338.6024 22778.4732 297.1667 18439.8708 22813.9227 298.8794 PRESSURE: 99400 0 0 0 0 0 0 0 0 0 GPRESSURE: 99400 0 0 0 0 0 0 0 0 0 PRESSAVG: 99400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99400 0 0 0 0 0 0 0 0 0 ENERGY: 99400 2778.8747 3288.3944 3223.4191 289.8100 -39.2517 -733.0111 0.0000 9563.0929 4377.7336 22749.0619 299.8470 18371.3283 22790.7627 298.5327 PRESSURE: 99500 0 0 0 0 0 0 0 0 0 GPRESSURE: 99500 0 0 0 0 0 0 0 0 0 PRESSAVG: 99500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99500 0 0 0 0 0 0 0 0 0 ENERGY: 99500 2885.9726 3291.6788 3247.7863 309.4185 -39.4876 -818.7956 0.0000 9571.0677 4280.0378 22727.6786 293.1554 18447.6407 22772.5832 296.8577 PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 PRESSAVG: 99600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99600 0 0 0 0 0 0 0 0 0 ENERGY: 99600 2852.5652 3274.1051 3219.7932 290.6538 -40.4327 -808.1562 0.0000 9553.1718 4339.5978 22681.2980 297.2349 18341.7002 22730.3778 296.1053 PRESSURE: 99700 0 0 0 0 0 0 0 0 0 GPRESSURE: 99700 0 0 0 0 0 0 0 0 0 PRESSAVG: 99700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99700 0 0 0 0 0 0 0 0 0 ENERGY: 99700 2822.4611 3300.5634 3287.4678 304.1616 -37.4413 -816.4365 0.0000 9546.6869 4289.5194 22696.9824 293.8049 18407.4629 22729.2968 295.7113 PRESSURE: 99800 0 0 0 0 0 0 0 0 0 GPRESSURE: 99800 0 0 0 0 0 0 0 0 0 PRESSAVG: 99800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99800 0 0 0 0 0 0 0 0 0 ENERGY: 99800 2829.8077 3265.4665 3251.7368 307.7126 -38.4102 -784.0502 0.0000 9542.1458 4286.3176 22660.7264 293.5856 18374.4089 22695.6377 296.3394 PRESSURE: 99900 0 0 0 0 0 0 0 0 0 GPRESSURE: 99900 0 0 0 0 0 0 0 0 0 PRESSAVG: 99900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99900 0 0 0 0 0 0 0 0 0 ENERGY: 99900 2781.4516 3305.5315 3275.0928 305.5096 -39.0382 -774.2207 0.0000 9547.7935 4327.5578 22729.6778 296.4103 18402.1200 22766.0831 295.1980 PRESSURE: 100000 0 0 0 0 0 0 0 0 0 GPRESSURE: 100000 0 0 0 0 0 0 0 0 0 PRESSAVG: 100000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100000 0 0 0 0 0 0 0 0 0 TIMING: 100000 CPU: 1515.55, 0.0148022/step Wall: 1525.09, 0.0148944/step, 0.422008 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 2864.9283 3322.0029 3229.6098 319.3914 -38.9247 -862.1003 0.0000 9543.2581 4341.3003 22719.4658 297.3515 18378.1655 22759.6909 295.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100100 0 0 0 0 0 0 0 0 0 ENERGY: 100100 2824.9151 3291.5616 3285.1351 296.7109 -39.5553 -814.9426 0.0000 9554.8233 4333.7134 22732.3617 296.8319 18398.6483 22769.0356 298.1628 PRESSURE: 100200 0 0 0 0 0 0 0 0 0 GPRESSURE: 100200 0 0 0 0 0 0 0 0 0 PRESSAVG: 100200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100200 0 0 0 0 0 0 0 0 0 ENERGY: 100200 2804.0668 3381.9229 3254.4617 308.5549 -38.9144 -804.1299 0.0000 9559.9606 4342.9729 22808.8955 297.4661 18465.9226 22850.1997 298.6983 LDB: ============= START OF LOAD BALANCING ============== 1529.56 LDB: ============== END OF LOAD BALANCING =============== 1529.56 LDB: =============== DONE WITH MIGRATION ================ 1529.56 PRESSURE: 100300 0 0 0 0 0 0 0 0 0 GPRESSURE: 100300 0 0 0 0 0 0 0 0 0 PRESSAVG: 100300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100300 0 0 0 0 0 0 0 0 0 ENERGY: 100300 2809.6037 3358.5681 3258.5019 294.3118 -39.7908 -823.4757 0.0000 9548.4001 4400.7109 22806.8300 301.4208 18406.1191 22852.0655 300.3041 LDB: ============= START OF LOAD BALANCING ============== 1531.09 LDB: ============== END OF LOAD BALANCING =============== 1531.09 LDB: =============== DONE WITH MIGRATION ================ 1531.09 PRESSURE: 100400 0 0 0 0 0 0 0 0 0 GPRESSURE: 100400 0 0 0 0 0 0 0 0 0 PRESSAVG: 100400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100400 0 0 0 0 0 0 0 0 0 ENERGY: 100400 2830.0920 3323.7621 3264.7223 322.8772 -37.0665 -796.2929 0.0000 9537.3969 4348.0708 22793.5618 297.8153 18445.4910 22828.4321 300.9034 PRESSURE: 100500 0 0 0 0 0 0 0 0 0 GPRESSURE: 100500 0 0 0 0 0 0 0 0 0 PRESSAVG: 100500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100500 0 0 0 0 0 0 0 0 0 ENERGY: 100500 2868.9009 3332.8033 3264.0236 309.9287 -38.0957 -859.3241 0.0000 9562.6566 4370.7584 22811.6517 299.3692 18440.8933 22849.7607 299.2993 PRESSURE: 100600 0 0 0 0 0 0 0 0 0 GPRESSURE: 100600 0 0 0 0 0 0 0 0 0 PRESSAVG: 100600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100600 0 0 0 0 0 0 0 0 0 ENERGY: 100600 2842.1042 3348.1074 3288.9260 315.0140 -37.9226 -788.0013 0.0000 9541.2936 4356.4681 22865.9894 298.3904 18509.5213 22900.6680 301.3816 PRESSURE: 100700 0 0 0 0 0 0 0 0 0 GPRESSURE: 100700 0 0 0 0 0 0 0 0 0 PRESSAVG: 100700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100700 0 0 0 0 0 0 0 0 0 ENERGY: 100700 2888.7208 3277.3746 3289.0705 325.1491 -38.5583 -795.3167 0.0000 9565.3857 4368.9327 22880.7584 299.2442 18511.8257 22914.6534 302.8581 PRESSURE: 100800 0 0 0 0 0 0 0 0 0 GPRESSURE: 100800 0 0 0 0 0 0 0 0 0 PRESSAVG: 100800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100800 0 0 0 0 0 0 0 0 0 ENERGY: 100800 2819.1227 3400.8579 3248.0378 318.1267 -37.4435 -823.1670 0.0000 9575.1293 4423.9446 22924.6085 303.0121 18500.6639 22960.6874 301.8534 PRESSURE: 100900 0 0 0 0 0 0 0 0 0 GPRESSURE: 100900 0 0 0 0 0 0 0 0 0 PRESSAVG: 100900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100900 0 0 0 0 0 0 0 0 0 ENERGY: 100900 2848.8239 3277.3706 3310.7170 302.0114 -38.1201 -834.4454 0.0000 9595.0067 4456.9172 22918.2812 305.2706 18461.3640 22956.8304 302.8928 PRESSURE: 101000 0 0 0 0 0 0 0 0 0 GPRESSURE: 101000 0 0 0 0 0 0 0 0 0 PRESSAVG: 101000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101000 0 0 0 0 0 0 0 0 0 TIMING: 101000 CPU: 1530.31, 0.0147529/step Wall: 1539.93, 0.0148453/step, 0.416494 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 2871.5384 3269.7558 3249.7882 319.6874 -37.9270 -803.2502 0.0000 9581.2821 4395.6295 22846.5040 301.0727 18450.8746 22894.3710 301.8731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101100 0 0 0 0 0 0 0 0 0 GPRESSURE: 101100 0 0 0 0 0 0 0 0 0 PRESSAVG: 101100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101100 0 0 0 0 0 0 0 0 0 ENERGY: 101100 2861.5931 3316.1309 3285.6677 308.5417 -36.8606 -786.5829 0.0000 9591.1653 4297.1524 22836.8077 294.3277 18539.6553 22874.7825 299.8674 PRESSURE: 101200 0 0 0 0 0 0 0 0 0 GPRESSURE: 101200 0 0 0 0 0 0 0 0 0 PRESSAVG: 101200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101200 0 0 0 0 0 0 0 0 0 ENERGY: 101200 2900.6958 3333.0810 3250.0157 304.9197 -38.2708 -834.7077 0.0000 9587.9918 4357.4706 22861.1960 298.4591 18503.7254 22901.4979 300.0212 PRESSURE: 101300 0 0 0 0 0 0 0 0 0 GPRESSURE: 101300 0 0 0 0 0 0 0 0 0 PRESSAVG: 101300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101300 0 0 0 0 0 0 0 0 0 ENERGY: 101300 2793.4332 3233.8450 3263.6460 325.3987 -38.9493 -792.4113 0.0000 9570.6153 4443.3975 22798.9750 304.3445 18355.5775 22835.9398 300.4451 PRESSURE: 101400 0 0 0 0 0 0 0 0 0 GPRESSURE: 101400 0 0 0 0 0 0 0 0 0 PRESSAVG: 101400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101400 0 0 0 0 0 0 0 0 0 ENERGY: 101400 2867.6489 3232.1173 3266.9239 299.9415 -40.0357 -811.9673 0.0000 9566.9111 4433.8652 22815.4049 303.6916 18381.5397 22852.4969 300.0846 PRESSURE: 101500 0 0 0 0 0 0 0 0 0 GPRESSURE: 101500 0 0 0 0 0 0 0 0 0 PRESSAVG: 101500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101500 0 0 0 0 0 0 0 0 0 ENERGY: 101500 2822.1512 3211.7532 3282.9303 297.4305 -39.1552 -772.9355 0.0000 9578.4801 4387.9580 22768.6125 300.5473 18380.6545 22814.9643 298.4364 PRESSURE: 101600 0 0 0 0 0 0 0 0 0 GPRESSURE: 101600 0 0 0 0 0 0 0 0 0 PRESSAVG: 101600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101600 0 0 0 0 0 0 0 0 0 ENERGY: 101600 2837.8481 3274.0554 3288.3046 322.3516 -39.0201 -845.2688 0.0000 9578.7097 4283.7190 22700.6994 293.4076 18416.9804 22742.4340 297.5427 PRESSURE: 101700 0 0 0 0 0 0 0 0 0 GPRESSURE: 101700 0 0 0 0 0 0 0 0 0 PRESSAVG: 101700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101700 0 0 0 0 0 0 0 0 0 ENERGY: 101700 2823.5941 3253.2068 3279.9470 303.2720 -38.8993 -816.2339 0.0000 9570.0357 4275.2995 22650.2221 292.8309 18374.9226 22689.2033 295.3337 PRESSURE: 101800 0 0 0 0 0 0 0 0 0 GPRESSURE: 101800 0 0 0 0 0 0 0 0 0 PRESSAVG: 101800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101800 0 0 0 0 0 0 0 0 0 ENERGY: 101800 2826.3605 3226.5487 3280.3080 322.4702 -37.3332 -770.6791 0.0000 9567.1076 4330.3406 22745.1233 296.6009 18414.7827 22788.6093 296.5831 PRESSURE: 101900 0 0 0 0 0 0 0 0 0 GPRESSURE: 101900 0 0 0 0 0 0 0 0 0 PRESSAVG: 101900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101900 0 0 0 0 0 0 0 0 0 ENERGY: 101900 2818.1299 3329.7149 3277.5630 320.4666 -37.7321 -807.1166 0.0000 9574.9649 4352.1552 22828.1458 298.0950 18475.9906 22869.5350 299.1280 PRESSURE: 102000 0 0 0 0 0 0 0 0 0 GPRESSURE: 102000 0 0 0 0 0 0 0 0 0 PRESSAVG: 102000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102000 0 0 0 0 0 0 0 0 0 TIMING: 102000 CPU: 1544.97, 0.0146622/step Wall: 1554.68, 0.0147539/step, 0.409829 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 2822.4422 3348.0862 3242.8731 302.9287 -39.4292 -815.1440 0.0000 9576.3883 4345.6820 22783.8273 297.6516 18438.1453 22824.8096 299.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 102100 0 0 0 0 0 0 0 0 0 GPRESSURE: 102100 0 0 0 0 0 0 0 0 0 PRESSAVG: 102100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102100 0 0 0 0 0 0 0 0 0 ENERGY: 102100 2781.9179 3242.4683 3268.7910 296.0793 -38.1066 -828.5623 0.0000 9586.3848 4388.6093 22697.5817 300.5919 18308.9724 22740.5011 297.9742 PRESSURE: 102200 0 0 0 0 0 0 0 0 0 GPRESSURE: 102200 0 0 0 0 0 0 0 0 0 PRESSAVG: 102200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102200 0 0 0 0 0 0 0 0 0 ENERGY: 102200 2814.0809 3258.8082 3267.0420 297.2066 -39.5108 -804.8591 0.0000 9569.4629 4315.8971 22678.1277 295.6116 18362.2306 22713.3172 295.5731 PRESSURE: 102300 0 0 0 0 0 0 0 0 0 GPRESSURE: 102300 0 0 0 0 0 0 0 0 0 PRESSAVG: 102300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102300 0 0 0 0 0 0 0 0 0 ENERGY: 102300 2777.5098 3266.7549 3269.3086 316.4675 -37.9896 -773.1395 0.0000 9548.4593 4370.3965 22737.7675 299.3444 18367.3710 22776.6427 296.8162 PRESSURE: 102400 0 0 0 0 0 0 0 0 0 GPRESSURE: 102400 0 0 0 0 0 0 0 0 0 PRESSAVG: 102400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102400 0 0 0 0 0 0 0 0 0 ENERGY: 102400 2772.0966 3274.5057 3291.2600 302.2939 -37.5436 -808.1276 0.0000 9557.7258 4343.2511 22695.4619 297.4851 18352.2109 22734.9937 296.7678 PRESSURE: 102500 0 0 0 0 0 0 0 0 0 GPRESSURE: 102500 0 0 0 0 0 0 0 0 0 PRESSAVG: 102500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102500 0 0 0 0 0 0 0 0 0 ENERGY: 102500 2811.6671 3285.1432 3265.2926 307.0144 -39.2569 -813.9574 0.0000 9566.6516 4332.1398 22714.6945 296.7241 18382.5546 22753.4902 296.9258 PRESSURE: 102600 0 0 0 0 0 0 0 0 0 GPRESSURE: 102600 0 0 0 0 0 0 0 0 0 PRESSAVG: 102600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102600 0 0 0 0 0 0 0 0 0 ENERGY: 102600 2786.3176 3328.4489 3271.4311 324.7657 -40.0134 -814.4060 0.0000 9552.2000 4316.9253 22725.6691 295.6820 18408.7439 22765.5152 297.8276 PRESSURE: 102700 0 0 0 0 0 0 0 0 0 GPRESSURE: 102700 0 0 0 0 0 0 0 0 0 PRESSAVG: 102700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102700 0 0 0 0 0 0 0 0 0 ENERGY: 102700 2876.3183 3313.1667 3249.0751 317.5138 -39.8957 -793.8316 0.0000 9546.2812 4322.3066 22790.9344 296.0506 18468.6278 22824.3029 297.9013 PRESSURE: 102800 0 0 0 0 0 0 0 0 0 GPRESSURE: 102800 0 0 0 0 0 0 0 0 0 PRESSAVG: 102800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102800 0 0 0 0 0 0 0 0 0 ENERGY: 102800 2771.7809 3262.9763 3256.3528 292.7196 -38.2109 -743.7507 0.0000 9559.6183 4444.1381 22805.6245 304.3953 18361.4864 22849.5099 299.1848 PRESSURE: 102900 0 0 0 0 0 0 0 0 0 GPRESSURE: 102900 0 0 0 0 0 0 0 0 0 PRESSAVG: 102900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102900 0 0 0 0 0 0 0 0 0 ENERGY: 102900 2809.1902 3347.2180 3268.3696 311.7253 -38.3856 -834.3823 0.0000 9569.2861 4384.9920 22818.0134 300.3441 18433.0214 22856.9165 299.8494 PRESSURE: 103000 0 0 0 0 0 0 0 0 0 GPRESSURE: 103000 0 0 0 0 0 0 0 0 0 PRESSAVG: 103000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103000 0 0 0 0 0 0 0 0 0 TIMING: 103000 CPU: 1559.63, 0.0146587/step Wall: 1569.43, 0.014743/step, 0.405433 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 2846.9246 3302.4870 3258.6277 299.7074 -36.9696 -818.3480 0.0000 9559.1130 4440.9950 22852.5371 304.1800 18411.5421 22890.1026 302.0471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103100 0 0 0 0 0 0 0 0 0 GPRESSURE: 103100 0 0 0 0 0 0 0 0 0 PRESSAVG: 103100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103100 0 0 0 0 0 0 0 0 0 ENERGY: 103100 2830.7661 3285.9909 3295.8102 290.3297 -38.0694 -792.9898 0.0000 9594.2206 4388.4259 22854.4842 300.5793 18466.0583 22894.1295 302.3553 PRESSURE: 103200 0 0 0 0 0 0 0 0 0 GPRESSURE: 103200 0 0 0 0 0 0 0 0 0 PRESSAVG: 103200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103200 0 0 0 0 0 0 0 0 0 ENERGY: 103200 2861.9396 3262.9022 3269.7041 296.0524 -37.8612 -802.1589 0.0000 9612.5879 4381.4897 22844.6557 300.1042 18463.1661 22880.6636 300.8735 PRESSURE: 103300 0 0 0 0 0 0 0 0 0 GPRESSURE: 103300 0 0 0 0 0 0 0 0 0 PRESSAVG: 103300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103300 0 0 0 0 0 0 0 0 0 ENERGY: 103300 2810.8641 3219.4329 3278.5492 299.8779 -41.0367 -778.4344 0.0000 9618.2322 4403.1387 22810.6239 301.5871 18407.4852 22850.5098 300.3441 PRESSURE: 103400 0 0 0 0 0 0 0 0 0 GPRESSURE: 103400 0 0 0 0 0 0 0 0 0 PRESSAVG: 103400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103400 0 0 0 0 0 0 0 0 0 ENERGY: 103400 2870.5788 3301.9384 3234.3492 317.7653 -39.5133 -861.8827 0.0000 9605.0310 4341.4929 22769.7595 297.3647 18428.2666 22811.4199 297.9155 PRESSURE: 103500 0 0 0 0 0 0 0 0 0 GPRESSURE: 103500 0 0 0 0 0 0 0 0 0 PRESSAVG: 103500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103500 0 0 0 0 0 0 0 0 0 ENERGY: 103500 2814.1069 3316.0218 3235.9674 299.2797 -40.5055 -773.4881 0.0000 9567.8149 4336.7716 22755.9688 297.0413 18419.1972 22802.9649 297.6725 PRESSURE: 103600 0 0 0 0 0 0 0 0 0 GPRESSURE: 103600 0 0 0 0 0 0 0 0 0 PRESSAVG: 103600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103600 0 0 0 0 0 0 0 0 0 ENERGY: 103600 2786.2473 3303.6657 3265.2726 296.7835 -39.1439 -811.2387 0.0000 9557.6509 4382.3194 22741.5568 300.1611 18359.2374 22778.6847 297.6110 PRESSURE: 103700 0 0 0 0 0 0 0 0 0 GPRESSURE: 103700 0 0 0 0 0 0 0 0 0 PRESSAVG: 103700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103700 0 0 0 0 0 0 0 0 0 ENERGY: 103700 2814.7326 3247.2870 3240.8381 309.8617 -38.6639 -823.1130 0.0000 9539.9337 4406.5272 22697.4035 301.8192 18290.8762 22740.3791 297.1645 PRESSURE: 103800 0 0 0 0 0 0 0 0 0 GPRESSURE: 103800 0 0 0 0 0 0 0 0 0 PRESSAVG: 103800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103800 0 0 0 0 0 0 0 0 0 ENERGY: 103800 2792.1309 3264.6230 3254.6023 313.2641 -38.6737 -791.6481 0.0000 9535.9472 4378.0639 22708.3095 299.8696 18330.2455 22753.5884 297.7781 PRESSURE: 103900 0 0 0 0 0 0 0 0 0 GPRESSURE: 103900 0 0 0 0 0 0 0 0 0 PRESSAVG: 103900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103900 0 0 0 0 0 0 0 0 0 ENERGY: 103900 2883.3062 3292.0022 3240.3395 287.8565 -39.4711 -872.0646 0.0000 9555.1083 4285.7047 22632.7818 293.5436 18347.0771 22672.0678 295.6734 PRESSURE: 104000 0 0 0 0 0 0 0 0 0 GPRESSURE: 104000 0 0 0 0 0 0 0 0 0 PRESSAVG: 104000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104000 0 0 0 0 0 0 0 0 0 TIMING: 104000 CPU: 1574.23, 0.0145972/step Wall: 1584.12, 0.0146895/step, 0.399881 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 2794.3565 3321.9829 3269.9905 301.3606 -40.4264 -813.6204 0.0000 9556.3856 4305.6265 22695.6557 294.9081 18390.0293 22738.3344 294.5568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104100 0 0 0 0 0 0 0 0 0 GPRESSURE: 104100 0 0 0 0 0 0 0 0 0 PRESSAVG: 104100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104100 0 0 0 0 0 0 0 0 0 ENERGY: 104100 2740.7092 3365.7030 3226.0564 318.9279 -39.1172 -779.5859 0.0000 9566.9604 4300.6966 22700.3503 294.5704 18399.6537 22734.4033 295.5532 PRESSURE: 104200 0 0 0 0 0 0 0 0 0 GPRESSURE: 104200 0 0 0 0 0 0 0 0 0 PRESSAVG: 104200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104200 0 0 0 0 0 0 0 0 0 ENERGY: 104200 2815.5534 3237.5077 3248.9952 309.6813 -39.1105 -753.5787 0.0000 9552.9961 4281.1070 22653.1515 293.2287 18372.0445 22687.7136 295.6656 LDB: ============= START OF LOAD BALANCING ============== 1588.67 LDB: ============== END OF LOAD BALANCING =============== 1588.67 LDB: =============== DONE WITH MIGRATION ================ 1588.67 PRESSURE: 104300 0 0 0 0 0 0 0 0 0 GPRESSURE: 104300 0 0 0 0 0 0 0 0 0 PRESSAVG: 104300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104300 0 0 0 0 0 0 0 0 0 ENERGY: 104300 2797.7075 3319.3285 3235.5038 318.1978 -38.9799 -801.2225 0.0000 9555.5342 4307.1549 22693.2244 295.0128 18386.0695 22728.0839 296.2233 LDB: ============= START OF LOAD BALANCING ============== 1590.19 LDB: ============== END OF LOAD BALANCING =============== 1590.19 LDB: =============== DONE WITH MIGRATION ================ 1590.19 PRESSURE: 104400 0 0 0 0 0 0 0 0 0 GPRESSURE: 104400 0 0 0 0 0 0 0 0 0 PRESSAVG: 104400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104400 0 0 0 0 0 0 0 0 0 ENERGY: 104400 2828.9910 3196.9089 3256.5961 328.0552 -39.1525 -782.5275 0.0000 9556.0371 4371.5240 22716.4325 299.4217 18344.9085 22754.2992 295.7461 PRESSURE: 104500 0 0 0 0 0 0 0 0 0 GPRESSURE: 104500 0 0 0 0 0 0 0 0 0 PRESSAVG: 104500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104500 0 0 0 0 0 0 0 0 0 ENERGY: 104500 2792.8493 3284.5056 3252.9405 289.5705 -39.5534 -754.5991 0.0000 9550.0722 4367.5396 22743.3251 299.1488 18375.7854 22782.1736 296.7280 PRESSURE: 104600 0 0 0 0 0 0 0 0 0 GPRESSURE: 104600 0 0 0 0 0 0 0 0 0 PRESSAVG: 104600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104600 0 0 0 0 0 0 0 0 0 ENERGY: 104600 2875.3393 3272.1139 3255.4311 315.9478 -37.6894 -793.0223 0.0000 9565.9333 4328.3678 22782.4215 296.4657 18454.0537 22814.6932 297.5098 PRESSURE: 104700 0 0 0 0 0 0 0 0 0 GPRESSURE: 104700 0 0 0 0 0 0 0 0 0 PRESSAVG: 104700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104700 0 0 0 0 0 0 0 0 0 ENERGY: 104700 2846.3492 3292.0926 3245.1210 294.9997 -39.9723 -797.0547 0.0000 9588.7879 4352.1462 22782.4697 298.0944 18430.3235 22824.1030 296.9349 PRESSURE: 104800 0 0 0 0 0 0 0 0 0 GPRESSURE: 104800 0 0 0 0 0 0 0 0 0 PRESSAVG: 104800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104800 0 0 0 0 0 0 0 0 0 ENERGY: 104800 2808.8654 3343.0571 3252.2705 295.8843 -37.5759 -840.3578 0.0000 9607.6149 4364.9075 22794.6660 298.9685 18429.7585 22831.8278 298.3832 PRESSURE: 104900 0 0 0 0 0 0 0 0 0 GPRESSURE: 104900 0 0 0 0 0 0 0 0 0 PRESSAVG: 104900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104900 0 0 0 0 0 0 0 0 0 ENERGY: 104900 2839.1258 3282.3513 3270.6736 307.0852 -38.8680 -821.6765 0.0000 9601.5963 4337.6695 22777.9572 297.1028 18440.2877 22815.6168 298.7282 PRESSURE: 105000 0 0 0 0 0 0 0 0 0 GPRESSURE: 105000 0 0 0 0 0 0 0 0 0 PRESSAVG: 105000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105000 0 0 0 0 0 0 0 0 0 TIMING: 105000 CPU: 1588.97, 0.0147441/step Wall: 1598.95, 0.0148359/step, 0.399746 hours remaining, 84.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 2882.7444 3275.5338 3266.0553 307.6434 -39.9029 -844.2878 0.0000 9587.2785 4348.2486 22783.3132 297.8274 18435.0646 22818.1080 298.2759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105100 0 0 0 0 0 0 0 0 0 GPRESSURE: 105100 0 0 0 0 0 0 0 0 0 PRESSAVG: 105100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105100 0 0 0 0 0 0 0 0 0 ENERGY: 105100 2883.6398 3308.9633 3254.3213 313.0649 -38.4274 -821.9428 0.0000 9561.4031 4340.1190 22801.1412 297.2706 18461.0222 22844.8163 299.1857 PRESSURE: 105200 0 0 0 0 0 0 0 0 0 GPRESSURE: 105200 0 0 0 0 0 0 0 0 0 PRESSAVG: 105200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105200 0 0 0 0 0 0 0 0 0 ENERGY: 105200 2872.6443 3313.7521 3269.6394 309.5129 -38.6441 -747.7949 0.0000 9542.8418 4387.8346 22909.7861 300.5388 18521.9515 22950.8523 301.6732 PRESSURE: 105300 0 0 0 0 0 0 0 0 0 GPRESSURE: 105300 0 0 0 0 0 0 0 0 0 PRESSAVG: 105300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105300 0 0 0 0 0 0 0 0 0 ENERGY: 105300 2802.4698 3346.7713 3261.2440 308.1704 -38.3805 -732.7389 0.0000 9560.1579 4353.7291 22861.4232 298.2028 18507.6940 22900.4328 300.7590 PRESSURE: 105400 0 0 0 0 0 0 0 0 0 GPRESSURE: 105400 0 0 0 0 0 0 0 0 0 PRESSAVG: 105400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105400 0 0 0 0 0 0 0 0 0 ENERGY: 105400 2767.7032 3267.6909 3286.8851 302.5580 -39.6575 -748.2875 0.0000 9593.4140 4433.4966 22863.8030 303.6664 18430.3064 22897.9154 300.7246 PRESSURE: 105500 0 0 0 0 0 0 0 0 0 GPRESSURE: 105500 0 0 0 0 0 0 0 0 0 PRESSAVG: 105500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105500 0 0 0 0 0 0 0 0 0 ENERGY: 105500 2859.7790 3283.2278 3299.4531 314.1651 -39.6482 -840.7632 0.0000 9606.3214 4351.4515 22833.9864 298.0468 18482.5349 22881.7130 301.1380 PRESSURE: 105600 0 0 0 0 0 0 0 0 0 GPRESSURE: 105600 0 0 0 0 0 0 0 0 0 PRESSAVG: 105600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105600 0 0 0 0 0 0 0 0 0 ENERGY: 105600 2839.4251 3254.0553 3248.6655 317.3583 -40.2384 -810.0410 0.0000 9607.2390 4344.8512 22761.3149 297.5947 18416.4637 22801.1939 298.7483 PRESSURE: 105700 0 0 0 0 0 0 0 0 0 GPRESSURE: 105700 0 0 0 0 0 0 0 0 0 PRESSAVG: 105700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105700 0 0 0 0 0 0 0 0 0 ENERGY: 105700 2785.3149 3265.4348 3256.7106 298.8458 -39.5783 -797.6524 0.0000 9600.4094 4420.4393 22789.9242 302.7721 18369.4849 22830.8653 297.8627 PRESSURE: 105800 0 0 0 0 0 0 0 0 0 GPRESSURE: 105800 0 0 0 0 0 0 0 0 0 PRESSAVG: 105800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105800 0 0 0 0 0 0 0 0 0 ENERGY: 105800 2861.2176 3303.6750 3272.2333 307.2962 -37.6167 -835.4067 0.0000 9596.0310 4291.7810 22759.2106 293.9598 18467.4296 22802.0110 297.0320 PRESSURE: 105900 0 0 0 0 0 0 0 0 0 GPRESSURE: 105900 0 0 0 0 0 0 0 0 0 PRESSAVG: 105900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105900 0 0 0 0 0 0 0 0 0 ENERGY: 105900 2887.7773 3340.7306 3221.8030 290.9783 -38.7784 -803.4817 0.0000 9572.3544 4347.4158 22818.7994 297.7704 18471.3835 22859.8886 298.2578 PRESSURE: 106000 0 0 0 0 0 0 0 0 0 GPRESSURE: 106000 0 0 0 0 0 0 0 0 0 PRESSAVG: 106000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106000 0 0 0 0 0 0 0 0 0 TIMING: 106000 CPU: 1603.66, 0.0146911/step Wall: 1613.74, 0.0147835/step, 0.394225 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 2860.2930 3277.3116 3290.6524 307.3100 -38.3641 -787.9398 0.0000 9554.6472 4345.8006 22809.7110 297.6598 18463.9104 22845.6817 299.3847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106100 0 0 0 0 0 0 0 0 0 GPRESSURE: 106100 0 0 0 0 0 0 0 0 0 PRESSAVG: 106100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106100 0 0 0 0 0 0 0 0 0 ENERGY: 106100 2873.1939 3262.8988 3273.8709 300.2560 -40.0840 -756.7842 0.0000 9556.3035 4421.9044 22891.5593 302.8724 18469.6548 22928.7064 300.5971 PRESSURE: 106200 0 0 0 0 0 0 0 0 0 GPRESSURE: 106200 0 0 0 0 0 0 0 0 0 PRESSAVG: 106200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106200 0 0 0 0 0 0 0 0 0 ENERGY: 106200 2903.6828 3302.2834 3328.8274 302.0274 -39.9424 -838.4993 0.0000 9562.2121 4384.1245 22904.7160 300.2847 18520.5915 22948.1148 301.6543 PRESSURE: 106300 0 0 0 0 0 0 0 0 0 GPRESSURE: 106300 0 0 0 0 0 0 0 0 0 PRESSAVG: 106300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106300 0 0 0 0 0 0 0 0 0 ENERGY: 106300 2882.7564 3303.3180 3295.2375 305.9239 -38.2890 -791.0406 0.0000 9576.5107 4300.6768 22835.0937 294.5691 18534.4169 22872.2535 300.4289 PRESSURE: 106400 0 0 0 0 0 0 0 0 0 GPRESSURE: 106400 0 0 0 0 0 0 0 0 0 PRESSAVG: 106400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106400 0 0 0 0 0 0 0 0 0 ENERGY: 106400 2810.7514 3341.1839 3213.3104 311.9322 -38.9118 -803.8262 0.0000 9596.3700 4408.9141 22839.7241 301.9826 18430.8100 22882.1074 299.7695 PRESSURE: 106500 0 0 0 0 0 0 0 0 0 GPRESSURE: 106500 0 0 0 0 0 0 0 0 0 PRESSAVG: 106500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106500 0 0 0 0 0 0 0 0 0 ENERGY: 106500 2793.3636 3324.9087 3254.4606 306.5317 -38.2085 -842.3940 0.0000 9612.7981 4387.4457 22798.9058 300.5122 18411.4602 22840.5612 299.5102 PRESSURE: 106600 0 0 0 0 0 0 0 0 0 GPRESSURE: 106600 0 0 0 0 0 0 0 0 0 PRESSAVG: 106600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106600 0 0 0 0 0 0 0 0 0 ENERGY: 106600 2823.8932 3306.8747 3290.1877 292.5815 -37.7343 -837.2495 0.0000 9620.3068 4362.2513 22821.1113 298.7865 18458.8600 22862.8413 298.9244 PRESSURE: 106700 0 0 0 0 0 0 0 0 0 GPRESSURE: 106700 0 0 0 0 0 0 0 0 0 PRESSAVG: 106700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106700 0 0 0 0 0 0 0 0 0 ENERGY: 106700 2798.3871 3303.0711 3262.9995 297.1095 -37.7972 -837.5353 0.0000 9614.0306 4298.7266 22698.9919 294.4355 18400.2653 22736.3253 296.3815 PRESSURE: 106800 0 0 0 0 0 0 0 0 0 GPRESSURE: 106800 0 0 0 0 0 0 0 0 0 PRESSAVG: 106800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106800 0 0 0 0 0 0 0 0 0 ENERGY: 106800 2711.1077 3320.0419 3275.7043 315.4844 -38.5506 -751.9416 0.0000 9580.2634 4302.3710 22714.4806 294.6851 18412.1096 22748.5977 295.8480 PRESSURE: 106900 0 0 0 0 0 0 0 0 0 GPRESSURE: 106900 0 0 0 0 0 0 0 0 0 PRESSAVG: 106900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106900 0 0 0 0 0 0 0 0 0 ENERGY: 106900 2820.3371 3317.7947 3297.6544 286.5555 -39.7013 -806.6236 0.0000 9572.5535 4306.2593 22754.8296 294.9514 18448.5704 22794.8130 296.1650 PRESSURE: 107000 0 0 0 0 0 0 0 0 0 GPRESSURE: 107000 0 0 0 0 0 0 0 0 0 PRESSAVG: 107000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107000 0 0 0 0 0 0 0 0 0 TIMING: 107000 CPU: 1618.15, 0.0144939/step Wall: 1628.32, 0.0145829/step, 0.384827 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 2789.2002 3276.4366 3261.7346 313.6934 -40.3721 -776.4805 0.0000 9571.7445 4333.7193 22729.6759 296.8323 18395.9566 22766.9059 297.3195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107100 0 0 0 0 0 0 0 0 0 GPRESSURE: 107100 0 0 0 0 0 0 0 0 0 PRESSAVG: 107100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107100 0 0 0 0 0 0 0 0 0 ENERGY: 107100 2802.3883 3252.5918 3279.7735 307.4786 -40.1593 -801.7498 0.0000 9556.2879 4320.5991 22677.2100 295.9336 18356.6109 22718.4690 296.2622 PRESSURE: 107200 0 0 0 0 0 0 0 0 0 GPRESSURE: 107200 0 0 0 0 0 0 0 0 0 PRESSAVG: 107200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107200 0 0 0 0 0 0 0 0 0 ENERGY: 107200 2821.3391 3273.5641 3300.1501 308.2854 -41.0324 -767.1115 0.0000 9553.2541 4256.8290 22705.2779 291.5658 18448.4489 22747.9844 295.2090 PRESSURE: 107300 0 0 0 0 0 0 0 0 0 GPRESSURE: 107300 0 0 0 0 0 0 0 0 0 PRESSAVG: 107300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107300 0 0 0 0 0 0 0 0 0 ENERGY: 107300 2794.9972 3287.5883 3275.1852 304.0386 -39.9598 -789.3290 0.0000 9550.6544 4335.8640 22719.0389 296.9792 18383.1749 22754.3485 295.6561 PRESSURE: 107400 0 0 0 0 0 0 0 0 0 GPRESSURE: 107400 0 0 0 0 0 0 0 0 0 PRESSAVG: 107400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107400 0 0 0 0 0 0 0 0 0 ENERGY: 107400 2794.0412 3243.3917 3271.1471 324.8779 -39.6574 -734.0012 0.0000 9535.7636 4318.4263 22713.9891 295.7848 18395.5629 22754.6480 295.0473 PRESSURE: 107500 0 0 0 0 0 0 0 0 0 GPRESSURE: 107500 0 0 0 0 0 0 0 0 0 PRESSAVG: 107500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107500 0 0 0 0 0 0 0 0 0 ENERGY: 107500 2805.3048 3282.8841 3265.7998 300.4726 -39.7505 -778.1990 0.0000 9562.5667 4297.5353 22696.6139 294.3539 18399.0785 22732.7667 295.3223 PRESSURE: 107600 0 0 0 0 0 0 0 0 0 GPRESSURE: 107600 0 0 0 0 0 0 0 0 0 PRESSAVG: 107600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107600 0 0 0 0 0 0 0 0 0 ENERGY: 107600 2831.7764 3286.0568 3272.3642 323.8293 -40.1184 -787.3861 0.0000 9562.0474 4271.8329 22720.4025 292.5935 18448.5696 22758.0175 296.0351 PRESSURE: 107700 0 0 0 0 0 0 0 0 0 GPRESSURE: 107700 0 0 0 0 0 0 0 0 0 PRESSAVG: 107700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107700 0 0 0 0 0 0 0 0 0 ENERGY: 107700 2791.3378 3307.8648 3262.2296 297.8828 -38.3570 -787.2365 0.0000 9540.7950 4325.5281 22700.0445 296.2712 18374.5164 22735.5336 296.6159 PRESSURE: 107800 0 0 0 0 0 0 0 0 0 GPRESSURE: 107800 0 0 0 0 0 0 0 0 0 PRESSAVG: 107800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107800 0 0 0 0 0 0 0 0 0 ENERGY: 107800 2839.8011 3326.4742 3244.2789 327.4294 -39.1601 -824.0019 0.0000 9524.9242 4295.8499 22695.5957 294.2385 18399.7458 22733.5934 296.6793 PRESSURE: 107900 0 0 0 0 0 0 0 0 0 GPRESSURE: 107900 0 0 0 0 0 0 0 0 0 PRESSAVG: 107900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107900 0 0 0 0 0 0 0 0 0 ENERGY: 107900 2822.7832 3302.0486 3301.6483 290.7254 -38.2622 -838.4390 0.0000 9528.5179 4255.0689 22624.0910 291.4452 18369.0222 22665.5456 293.8194 PRESSURE: 108000 0 0 0 0 0 0 0 0 0 GPRESSURE: 108000 0 0 0 0 0 0 0 0 0 PRESSAVG: 108000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108000 0 0 0 0 0 0 0 0 0 TIMING: 108000 CPU: 1632.96, 0.0148091/step Wall: 1643.22, 0.0149004/step, 0.389067 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 2864.8959 3284.1097 3245.6289 295.9377 -38.1571 -799.0583 0.0000 9531.7354 4322.9408 22708.0331 296.0940 18385.0923 22749.1070 293.6705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 108100 0 0 0 0 0 0 0 0 0 GPRESSURE: 108100 0 0 0 0 0 0 0 0 0 PRESSAVG: 108100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108100 0 0 0 0 0 0 0 0 0 ENERGY: 108100 2833.1992 3372.7734 3258.1238 299.0558 -39.6412 -815.5523 0.0000 9544.4437 4294.4082 22746.8106 294.1397 18452.4024 22788.5225 296.9877 PRESSURE: 108200 0 0 0 0 0 0 0 0 0 GPRESSURE: 108200 0 0 0 0 0 0 0 0 0 PRESSAVG: 108200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108200 0 0 0 0 0 0 0 0 0 ENERGY: 108200 2828.0774 3291.1323 3260.3736 327.6773 -40.2428 -825.6688 0.0000 9541.5082 4340.8461 22723.7031 297.3204 18382.8571 22758.5656 297.3044 LDB: ============= START OF LOAD BALANCING ============== 1647.66 LDB: ============== END OF LOAD BALANCING =============== 1647.66 LDB: =============== DONE WITH MIGRATION ================ 1647.66 PRESSURE: 108300 0 0 0 0 0 0 0 0 0 GPRESSURE: 108300 0 0 0 0 0 0 0 0 0 PRESSAVG: 108300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108300 0 0 0 0 0 0 0 0 0 ENERGY: 108300 2833.2829 3243.5407 3249.0051 319.6746 -39.1805 -804.0144 0.0000 9552.4082 4367.0143 22721.7309 299.1128 18354.7167 22764.9533 298.6834 LDB: ============= START OF LOAD BALANCING ============== 1649.17 LDB: ============== END OF LOAD BALANCING =============== 1649.17 LDB: =============== DONE WITH MIGRATION ================ 1649.17 PRESSURE: 108400 0 0 0 0 0 0 0 0 0 GPRESSURE: 108400 0 0 0 0 0 0 0 0 0 PRESSAVG: 108400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108400 0 0 0 0 0 0 0 0 0 ENERGY: 108400 2802.3079 3324.9118 3273.5706 314.4152 -40.1056 -812.1770 0.0000 9571.3017 4414.7540 22848.9786 302.3826 18434.2246 22895.3014 297.8118 PRESSURE: 108500 0 0 0 0 0 0 0 0 0 GPRESSURE: 108500 0 0 0 0 0 0 0 0 0 PRESSAVG: 108500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108500 0 0 0 0 0 0 0 0 0 ENERGY: 108500 2849.3755 3311.2350 3252.9537 330.7033 -38.2707 -757.6451 0.0000 9575.0733 4371.5177 22894.9427 299.4212 18523.4249 22928.9267 301.2121 PRESSURE: 108600 0 0 0 0 0 0 0 0 0 GPRESSURE: 108600 0 0 0 0 0 0 0 0 0 PRESSAVG: 108600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108600 0 0 0 0 0 0 0 0 0 ENERGY: 108600 2919.3913 3287.3502 3294.2396 294.9720 -41.0988 -855.8460 0.0000 9600.2181 4333.8802 22833.1066 296.8433 18499.2264 22868.9934 300.4551 PRESSURE: 108700 0 0 0 0 0 0 0 0 0 GPRESSURE: 108700 0 0 0 0 0 0 0 0 0 PRESSAVG: 108700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108700 0 0 0 0 0 0 0 0 0 ENERGY: 108700 2905.7148 3278.6983 3271.2427 300.6002 -39.8703 -831.1213 0.0000 9580.4315 4406.0523 22871.7483 301.7866 18465.6960 22912.7976 299.7838 PRESSURE: 108800 0 0 0 0 0 0 0 0 0 GPRESSURE: 108800 0 0 0 0 0 0 0 0 0 PRESSAVG: 108800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108800 0 0 0 0 0 0 0 0 0 ENERGY: 108800 2868.3965 3356.7981 3280.6168 308.0117 -39.6457 -856.7168 0.0000 9575.6590 4368.8674 22861.9871 299.2397 18493.1197 22901.6630 302.1939 PRESSURE: 108900 0 0 0 0 0 0 0 0 0 GPRESSURE: 108900 0 0 0 0 0 0 0 0 0 PRESSAVG: 108900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108900 0 0 0 0 0 0 0 0 0 ENERGY: 108900 2895.0084 3331.6915 3273.8678 316.9324 -38.5818 -760.1219 0.0000 9566.6979 4228.9395 22814.4338 289.6555 18585.4944 22850.8622 299.8239 PRESSURE: 109000 0 0 0 0 0 0 0 0 0 GPRESSURE: 109000 0 0 0 0 0 0 0 0 0 PRESSAVG: 109000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109000 0 0 0 0 0 0 0 0 0 TIMING: 109000 CPU: 1647.59, 0.014631/step Wall: 1657.94, 0.0147227/step, 0.380336 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 2786.5519 3309.4248 3294.6654 291.4785 -39.9943 -780.4030 0.0000 9568.6769 4387.1762 22817.5764 300.4937 18430.4002 22855.3592 299.5148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109100 0 0 0 0 0 0 0 0 0 GPRESSURE: 109100 0 0 0 0 0 0 0 0 0 PRESSAVG: 109100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109100 0 0 0 0 0 0 0 0 0 ENERGY: 109100 2786.3298 3289.9895 3286.5833 311.5599 -40.0166 -786.2420 0.0000 9561.1983 4411.8684 22821.2706 302.1850 18409.4022 22856.3898 300.5499 PRESSURE: 109200 0 0 0 0 0 0 0 0 0 GPRESSURE: 109200 0 0 0 0 0 0 0 0 0 PRESSAVG: 109200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109200 0 0 0 0 0 0 0 0 0 ENERGY: 109200 2822.5279 3319.8444 3284.2405 296.1280 -38.4566 -832.1943 0.0000 9550.2587 4401.6277 22803.9764 301.4836 18402.3486 22853.2495 298.8529 PRESSURE: 109300 0 0 0 0 0 0 0 0 0 GPRESSURE: 109300 0 0 0 0 0 0 0 0 0 PRESSAVG: 109300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109300 0 0 0 0 0 0 0 0 0 ENERGY: 109300 2871.1150 3288.3148 3300.6991 296.3167 -40.6445 -832.0613 0.0000 9541.4349 4440.9770 22866.1517 304.1788 18425.1747 22911.3026 301.5167 PRESSURE: 109400 0 0 0 0 0 0 0 0 0 GPRESSURE: 109400 0 0 0 0 0 0 0 0 0 PRESSAVG: 109400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109400 0 0 0 0 0 0 0 0 0 ENERGY: 109400 2797.6416 3309.2594 3313.6667 313.1109 -40.5385 -794.4545 0.0000 9544.7180 4368.3117 22811.7153 299.2016 18443.4037 22851.7477 302.6526 PRESSURE: 109500 0 0 0 0 0 0 0 0 0 GPRESSURE: 109500 0 0 0 0 0 0 0 0 0 PRESSAVG: 109500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109500 0 0 0 0 0 0 0 0 0 ENERGY: 109500 2827.6291 3305.6766 3271.3737 325.2417 -40.0966 -809.6796 0.0000 9544.3497 4380.2361 22804.7308 300.0184 18424.4946 22842.4424 300.5479 PRESSURE: 109600 0 0 0 0 0 0 0 0 0 GPRESSURE: 109600 0 0 0 0 0 0 0 0 0 PRESSAVG: 109600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109600 0 0 0 0 0 0 0 0 0 ENERGY: 109600 2868.7058 3325.0288 3270.4177 297.2306 -40.3422 -813.5766 0.0000 9548.7735 4408.2355 22864.4732 301.9362 18456.2377 22905.8851 300.3851 PRESSURE: 109700 0 0 0 0 0 0 0 0 0 GPRESSURE: 109700 0 0 0 0 0 0 0 0 0 PRESSAVG: 109700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109700 0 0 0 0 0 0 0 0 0 ENERGY: 109700 2832.9484 3232.9335 3279.4569 306.8257 -41.1660 -791.5221 0.0000 9550.7710 4443.8632 22814.1107 304.3764 18370.2475 22858.1446 301.1931 PRESSURE: 109800 0 0 0 0 0 0 0 0 0 GPRESSURE: 109800 0 0 0 0 0 0 0 0 0 PRESSAVG: 109800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109800 0 0 0 0 0 0 0 0 0 ENERGY: 109800 2870.1506 3315.4408 3320.6483 313.6066 -39.5578 -835.6781 0.0000 9567.9397 4298.9311 22811.4812 294.4495 18512.5501 22849.8283 299.8910 PRESSURE: 109900 0 0 0 0 0 0 0 0 0 GPRESSURE: 109900 0 0 0 0 0 0 0 0 0 PRESSAVG: 109900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109900 0 0 0 0 0 0 0 0 0 ENERGY: 109900 2821.8877 3347.4412 3280.3555 292.7661 -39.1715 -818.9583 0.0000 9588.1844 4442.2336 22914.7386 304.2648 18472.5050 22960.7191 301.4413 PRESSURE: 110000 0 0 0 0 0 0 0 0 0 GPRESSURE: 110000 0 0 0 0 0 0 0 0 0 PRESSAVG: 110000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110000 0 0 0 0 0 0 0 0 0 TIMING: 110000 CPU: 1662.25, 0.0146507/step Wall: 1672.68, 0.0147422/step, 0.376746 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 2858.7275 3314.3103 3296.8728 294.5568 -41.3988 -844.9736 0.0000 9599.1052 4437.4121 22914.6124 303.9346 18477.2003 22957.6574 303.5461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110100 0 0 0 0 0 0 0 0 0 GPRESSURE: 110100 0 0 0 0 0 0 0 0 0 PRESSAVG: 110100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110100 0 0 0 0 0 0 0 0 0 ENERGY: 110100 2856.6870 3337.5470 3277.2508 318.0787 -41.0883 -796.0112 0.0000 9584.9381 4408.2672 22945.6693 301.9383 18537.4021 22987.4308 303.5705 PRESSURE: 110200 0 0 0 0 0 0 0 0 0 GPRESSURE: 110200 0 0 0 0 0 0 0 0 0 PRESSAVG: 110200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110200 0 0 0 0 0 0 0 0 0 ENERGY: 110200 2769.9640 3275.4537 3289.9388 288.8228 -41.6820 -756.2246 0.0000 9584.4848 4428.7593 22839.5167 303.3419 18410.7575 22878.7856 302.7087 PRESSURE: 110300 0 0 0 0 0 0 0 0 0 GPRESSURE: 110300 0 0 0 0 0 0 0 0 0 PRESSAVG: 110300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110300 0 0 0 0 0 0 0 0 0 ENERGY: 110300 2825.5192 3311.9291 3281.7413 303.2813 -41.0535 -810.6233 0.0000 9559.6772 4387.4435 22817.9149 300.5120 18430.4714 22860.5290 300.6699 PRESSURE: 110400 0 0 0 0 0 0 0 0 0 GPRESSURE: 110400 0 0 0 0 0 0 0 0 0 PRESSAVG: 110400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110400 0 0 0 0 0 0 0 0 0 ENERGY: 110400 2935.2762 3349.0762 3280.5080 299.3570 -41.9677 -872.8040 0.0000 9568.3151 4347.6750 22865.4359 297.7882 18517.7609 22906.4955 300.4524 PRESSURE: 110500 0 0 0 0 0 0 0 0 0 GPRESSURE: 110500 0 0 0 0 0 0 0 0 0 PRESSAVG: 110500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110500 0 0 0 0 0 0 0 0 0 ENERGY: 110500 2805.8738 3280.8826 3277.1096 308.2470 -41.7836 -765.5451 0.0000 9563.9659 4451.3955 22880.1458 304.8924 18428.7502 22919.2444 301.3330 PRESSURE: 110600 0 0 0 0 0 0 0 0 0 GPRESSURE: 110600 0 0 0 0 0 0 0 0 0 PRESSAVG: 110600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110600 0 0 0 0 0 0 0 0 0 ENERGY: 110600 2851.5569 3346.7020 3262.1097 310.1201 -40.9496 -782.2544 0.0000 9582.3827 4367.9781 22897.6456 299.1788 18529.6675 22934.0181 302.2127 PRESSURE: 110700 0 0 0 0 0 0 0 0 0 GPRESSURE: 110700 0 0 0 0 0 0 0 0 0 PRESSAVG: 110700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110700 0 0 0 0 0 0 0 0 0 ENERGY: 110700 2854.2645 3351.6665 3239.2969 310.5649 -39.6289 -819.3870 0.0000 9580.4310 4376.2724 22853.4804 299.7469 18477.2080 22893.7810 303.1892 PRESSURE: 110800 0 0 0 0 0 0 0 0 0 GPRESSURE: 110800 0 0 0 0 0 0 0 0 0 PRESSAVG: 110800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110800 0 0 0 0 0 0 0 0 0 ENERGY: 110800 2895.1019 3311.9690 3324.7099 310.1385 -40.1166 -869.7461 0.0000 9592.0733 4335.2497 22859.3797 296.9371 18524.1300 22900.4094 300.7739 PRESSURE: 110900 0 0 0 0 0 0 0 0 0 GPRESSURE: 110900 0 0 0 0 0 0 0 0 0 PRESSAVG: 110900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110900 0 0 0 0 0 0 0 0 0 ENERGY: 110900 2882.9448 3372.3537 3244.6827 297.4571 -40.0653 -811.8755 0.0000 9582.8716 4367.3828 22895.7518 299.1380 18528.3690 22936.3209 300.4612 PRESSURE: 111000 0 0 0 0 0 0 0 0 0 GPRESSURE: 111000 0 0 0 0 0 0 0 0 0 PRESSAVG: 111000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111000 0 0 0 0 0 0 0 0 0 TIMING: 111000 CPU: 1676.93, 0.0146877/step Wall: 1687.46, 0.0147778/step, 0.373549 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 2849.3073 3325.5011 3288.4147 288.2604 -39.8362 -798.9325 0.0000 9590.8800 4375.5119 22879.1068 299.6948 18503.5948 22918.8858 301.9169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111100 0 0 0 0 0 0 0 0 0 GPRESSURE: 111100 0 0 0 0 0 0 0 0 0 PRESSAVG: 111100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111100 0 0 0 0 0 0 0 0 0 ENERGY: 111100 2800.4181 3405.3377 3292.9917 305.9541 -41.9662 -797.8431 0.0000 9580.3467 4339.3904 22884.6294 297.2207 18545.2390 22923.9093 302.1187 PRESSURE: 111200 0 0 0 0 0 0 0 0 0 GPRESSURE: 111200 0 0 0 0 0 0 0 0 0 PRESSAVG: 111200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111200 0 0 0 0 0 0 0 0 0 ENERGY: 111200 2809.1683 3334.4743 3259.1077 301.0605 -41.4464 -784.5345 0.0000 9584.7166 4427.0306 22889.5771 303.2235 18462.5465 22926.5924 300.5900 PRESSURE: 111300 0 0 0 0 0 0 0 0 0 GPRESSURE: 111300 0 0 0 0 0 0 0 0 0 PRESSAVG: 111300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111300 0 0 0 0 0 0 0 0 0 ENERGY: 111300 2850.8704 3259.1512 3274.4462 331.1064 -40.3486 -817.1478 0.0000 9594.3109 4443.3834 22895.7720 304.3436 18452.3886 22940.6149 301.7798 PRESSURE: 111400 0 0 0 0 0 0 0 0 0 GPRESSURE: 111400 0 0 0 0 0 0 0 0 0 PRESSAVG: 111400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111400 0 0 0 0 0 0 0 0 0 ENERGY: 111400 2874.2442 3288.5199 3258.0517 303.9672 -38.0854 -767.3110 0.0000 9602.0646 4378.9478 22900.3989 299.9301 18521.4511 22938.9959 301.3613 PRESSURE: 111500 0 0 0 0 0 0 0 0 0 GPRESSURE: 111500 0 0 0 0 0 0 0 0 0 PRESSAVG: 111500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111500 0 0 0 0 0 0 0 0 0 ENERGY: 111500 2794.4515 3339.5668 3261.4011 317.0462 -38.8723 -805.0385 0.0000 9618.2564 4429.3770 22916.1881 303.3842 18486.8111 22959.0699 303.0216 PRESSURE: 111600 0 0 0 0 0 0 0 0 0 GPRESSURE: 111600 0 0 0 0 0 0 0 0 0 PRESSAVG: 111600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111600 0 0 0 0 0 0 0 0 0 ENERGY: 111600 2820.1961 3297.5453 3251.6404 289.3663 -38.1842 -821.9770 0.0000 9623.2376 4432.0131 22853.8378 303.5648 18421.8247 22899.2798 302.0900 PRESSURE: 111700 0 0 0 0 0 0 0 0 0 GPRESSURE: 111700 0 0 0 0 0 0 0 0 0 PRESSAVG: 111700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111700 0 0 0 0 0 0 0 0 0 ENERGY: 111700 2878.6937 3295.4616 3246.4763 318.7158 -39.8536 -860.3040 0.0000 9607.8510 4315.6468 22762.6878 295.5944 18447.0410 22810.6889 299.8362 PRESSURE: 111800 0 0 0 0 0 0 0 0 0 GPRESSURE: 111800 0 0 0 0 0 0 0 0 0 PRESSAVG: 111800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111800 0 0 0 0 0 0 0 0 0 ENERGY: 111800 2875.0334 3309.9434 3238.5790 290.2160 -38.9642 -852.8715 0.0000 9617.2720 4318.3382 22757.5462 295.7788 18439.2080 22797.2015 295.7417 PRESSURE: 111900 0 0 0 0 0 0 0 0 0 GPRESSURE: 111900 0 0 0 0 0 0 0 0 0 PRESSAVG: 111900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111900 0 0 0 0 0 0 0 0 0 ENERGY: 111900 2829.7002 3326.2341 3237.6496 294.4837 -39.4418 -825.0212 0.0000 9609.8877 4351.7935 22785.2857 298.0702 18433.4922 22830.0723 297.5892 PRESSURE: 112000 0 0 0 0 0 0 0 0 0 GPRESSURE: 112000 0 0 0 0 0 0 0 0 0 PRESSAVG: 112000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112000 0 0 0 0 0 0 0 0 0 TIMING: 112000 CPU: 1691.45, 0.0145176/step Wall: 1702.07, 0.0146066/step, 0.365164 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 2767.7105 3347.7075 3235.8866 296.6673 -39.9876 -767.8077 0.0000 9599.6499 4351.3895 22791.2160 298.0426 18439.8264 22829.5278 298.1389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112100 0 0 0 0 0 0 0 0 0 GPRESSURE: 112100 0 0 0 0 0 0 0 0 0 PRESSAVG: 112100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112100 0 0 0 0 0 0 0 0 0 ENERGY: 112100 2886.3500 3287.7692 3218.8110 324.1859 -39.4567 -776.7174 0.0000 9568.2448 4255.1482 22724.3351 291.4507 18469.1868 22760.9218 297.2858 PRESSURE: 112200 0 0 0 0 0 0 0 0 0 GPRESSURE: 112200 0 0 0 0 0 0 0 0 0 PRESSAVG: 112200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112200 0 0 0 0 0 0 0 0 0 ENERGY: 112200 2903.2457 3248.5249 3234.7448 315.7226 -40.8152 -772.3603 0.0000 9533.8833 4303.1910 22726.1369 294.7413 18422.9459 22761.6185 296.7583 LDB: ============= START OF LOAD BALANCING ============== 1706.57 LDB: ============== END OF LOAD BALANCING =============== 1706.57 LDB: =============== DONE WITH MIGRATION ================ 1706.57 PRESSURE: 112300 0 0 0 0 0 0 0 0 0 GPRESSURE: 112300 0 0 0 0 0 0 0 0 0 PRESSAVG: 112300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112300 0 0 0 0 0 0 0 0 0 ENERGY: 112300 2828.9018 3315.4711 3253.9045 308.6376 -38.9017 -858.1462 0.0000 9545.3986 4319.1757 22674.4414 295.8361 18355.2658 22720.4762 296.3510 LDB: ============= START OF LOAD BALANCING ============== 1708.1 LDB: ============== END OF LOAD BALANCING =============== 1708.1 LDB: =============== DONE WITH MIGRATION ================ 1708.1 PRESSURE: 112400 0 0 0 0 0 0 0 0 0 GPRESSURE: 112400 0 0 0 0 0 0 0 0 0 PRESSAVG: 112400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112400 0 0 0 0 0 0 0 0 0 ENERGY: 112400 2867.3847 3298.2286 3253.2014 301.9318 -38.9440 -845.8169 0.0000 9558.7805 4340.8531 22735.6192 297.3209 18394.7661 22775.0774 295.9883 PRESSURE: 112500 0 0 0 0 0 0 0 0 0 GPRESSURE: 112500 0 0 0 0 0 0 0 0 0 PRESSAVG: 112500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112500 0 0 0 0 0 0 0 0 0 ENERGY: 112500 2870.4261 3314.6330 3219.3463 282.7086 -39.1105 -811.7071 0.0000 9559.1697 4362.5304 22757.9963 298.8057 18395.4660 22804.1596 297.2082 PRESSURE: 112600 0 0 0 0 0 0 0 0 0 GPRESSURE: 112600 0 0 0 0 0 0 0 0 0 PRESSAVG: 112600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112600 0 0 0 0 0 0 0 0 0 ENERGY: 112600 2927.1960 3325.2354 3255.8996 294.0052 -39.0182 -881.2612 0.0000 9580.6406 4361.7604 22824.4577 298.7529 18462.6974 22863.9091 297.8548 PRESSURE: 112700 0 0 0 0 0 0 0 0 0 GPRESSURE: 112700 0 0 0 0 0 0 0 0 0 PRESSAVG: 112700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112700 0 0 0 0 0 0 0 0 0 ENERGY: 112700 2817.5840 3363.2725 3272.3666 308.5122 -40.1840 -844.8878 0.0000 9575.1015 4329.7821 22781.5470 296.5626 18451.7649 22821.3890 298.7820 PRESSURE: 112800 0 0 0 0 0 0 0 0 0 GPRESSURE: 112800 0 0 0 0 0 0 0 0 0 PRESSAVG: 112800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112800 0 0 0 0 0 0 0 0 0 ENERGY: 112800 2827.9984 3294.0525 3243.4577 323.7006 -40.9015 -785.3186 0.0000 9550.7064 4427.6167 22841.3123 303.2637 18413.6956 22884.1805 300.8508 PRESSURE: 112900 0 0 0 0 0 0 0 0 0 GPRESSURE: 112900 0 0 0 0 0 0 0 0 0 PRESSAVG: 112900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112900 0 0 0 0 0 0 0 0 0 ENERGY: 112900 2905.8352 3288.0852 3276.6141 348.1107 -40.2265 -835.9484 0.0000 9551.4418 4367.5833 22861.4953 299.1517 18493.9120 22907.9890 299.8618 PRESSURE: 113000 0 0 0 0 0 0 0 0 0 GPRESSURE: 113000 0 0 0 0 0 0 0 0 0 PRESSAVG: 113000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113000 0 0 0 0 0 0 0 0 0 TIMING: 113000 CPU: 1706.09, 0.0146407/step Wall: 1716.8, 0.0147304/step, 0.364169 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 2892.4796 3362.1569 3275.1456 309.3647 -37.4432 -821.9834 0.0000 9535.9543 4344.5758 22860.2504 297.5759 18515.6746 22901.7209 301.7878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113100 0 0 0 0 0 0 0 0 0 GPRESSURE: 113100 0 0 0 0 0 0 0 0 0 PRESSAVG: 113100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113100 0 0 0 0 0 0 0 0 0 ENERGY: 113100 2900.0881 3323.0207 3292.0335 304.0306 -39.6613 -817.9895 0.0000 9519.5878 4364.8665 22845.9764 298.9657 18481.1099 22887.2504 301.6605 PRESSURE: 113200 0 0 0 0 0 0 0 0 0 GPRESSURE: 113200 0 0 0 0 0 0 0 0 0 PRESSAVG: 113200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113200 0 0 0 0 0 0 0 0 0 ENERGY: 113200 2843.1890 3337.5280 3219.3589 316.2967 -40.3341 -766.6604 0.0000 9528.4617 4467.2229 22905.0627 305.9764 18437.8398 22946.7884 301.5970 PRESSURE: 113300 0 0 0 0 0 0 0 0 0 GPRESSURE: 113300 0 0 0 0 0 0 0 0 0 PRESSAVG: 113300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113300 0 0 0 0 0 0 0 0 0 ENERGY: 113300 2931.2034 3313.7713 3257.2546 320.0365 -41.2395 -786.8713 0.0000 9543.8932 4348.5512 22886.5994 297.8482 18538.0482 22929.3316 304.3703 PRESSURE: 113400 0 0 0 0 0 0 0 0 0 GPRESSURE: 113400 0 0 0 0 0 0 0 0 0 PRESSAVG: 113400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113400 0 0 0 0 0 0 0 0 0 ENERGY: 113400 2877.2384 3349.3509 3271.2940 296.5139 -40.5763 -831.7885 0.0000 9567.5050 4405.8117 22895.3491 301.7702 18489.5374 22940.4492 302.9292 PRESSURE: 113500 0 0 0 0 0 0 0 0 0 GPRESSURE: 113500 0 0 0 0 0 0 0 0 0 PRESSAVG: 113500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113500 0 0 0 0 0 0 0 0 0 ENERGY: 113500 2806.2905 3328.6297 3283.8891 306.6164 -39.4541 -792.8338 0.0000 9566.4814 4426.4887 22886.1079 303.1864 18459.6192 22931.7377 302.0712 PRESSURE: 113600 0 0 0 0 0 0 0 0 0 GPRESSURE: 113600 0 0 0 0 0 0 0 0 0 PRESSAVG: 113600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113600 0 0 0 0 0 0 0 0 0 ENERGY: 113600 2799.2642 3391.2091 3277.8987 321.7842 -39.1810 -811.1273 0.0000 9569.0618 4377.6904 22886.6000 299.8440 18508.9096 22930.3671 302.0982 PRESSURE: 113700 0 0 0 0 0 0 0 0 0 GPRESSURE: 113700 0 0 0 0 0 0 0 0 0 PRESSAVG: 113700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113700 0 0 0 0 0 0 0 0 0 ENERGY: 113700 2827.2788 3303.3153 3300.2316 316.6001 -40.2381 -802.8728 0.0000 9567.9515 4413.0626 22885.3290 302.2668 18472.2663 22925.3876 302.5942 PRESSURE: 113800 0 0 0 0 0 0 0 0 0 GPRESSURE: 113800 0 0 0 0 0 0 0 0 0 PRESSAVG: 113800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113800 0 0 0 0 0 0 0 0 0 ENERGY: 113800 2911.3547 3299.8696 3306.2074 309.6225 -40.1675 -840.2292 0.0000 9555.1900 4413.3335 22915.1810 302.2853 18501.8475 22956.7693 302.4444 PRESSURE: 113900 0 0 0 0 0 0 0 0 0 GPRESSURE: 113900 0 0 0 0 0 0 0 0 0 PRESSAVG: 113900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113900 0 0 0 0 0 0 0 0 0 ENERGY: 113900 2904.8104 3320.8749 3270.6513 317.9786 -41.2980 -804.8719 0.0000 9558.4395 4482.1627 23008.7476 306.9997 18526.5849 23052.6546 303.7115 PRESSURE: 114000 0 0 0 0 0 0 0 0 0 GPRESSURE: 114000 0 0 0 0 0 0 0 0 0 PRESSAVG: 114000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114000 0 0 0 0 0 0 0 0 0 TIMING: 114000 CPU: 1720.87, 0.0147801/step Wall: 1731.67, 0.0148724/step, 0.363547 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 2831.5443 3259.4850 3311.5092 314.4005 -41.2164 -715.7167 0.0000 9563.9071 4464.2165 22988.1296 305.7705 18523.9131 23029.0646 306.9575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 114100 0 0 0 0 0 0 0 0 0 GPRESSURE: 114100 0 0 0 0 0 0 0 0 0 PRESSAVG: 114100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114100 0 0 0 0 0 0 0 0 0 ENERGY: 114100 2862.3018 3370.0307 3239.1255 321.4489 -40.4758 -813.0150 0.0000 9567.0632 4479.9997 22986.4790 306.8516 18506.4793 23033.0764 305.5026 PRESSURE: 114200 0 0 0 0 0 0 0 0 0 GPRESSURE: 114200 0 0 0 0 0 0 0 0 0 PRESSAVG: 114200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114200 0 0 0 0 0 0 0 0 0 ENERGY: 114200 2820.0564 3383.8478 3251.7340 294.9022 -39.9802 -794.8371 0.0000 9562.4203 4463.8160 22941.9594 305.7431 18478.1434 22982.0573 304.9200 PRESSURE: 114300 0 0 0 0 0 0 0 0 0 GPRESSURE: 114300 0 0 0 0 0 0 0 0 0 PRESSAVG: 114300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114300 0 0 0 0 0 0 0 0 0 ENERGY: 114300 2905.0170 3293.6344 3274.8448 309.5921 -41.8545 -786.6229 0.0000 9564.3693 4379.5357 22898.5159 299.9704 18518.9802 22938.3795 301.8329 PRESSURE: 114400 0 0 0 0 0 0 0 0 0 GPRESSURE: 114400 0 0 0 0 0 0 0 0 0 PRESSAVG: 114400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114400 0 0 0 0 0 0 0 0 0 ENERGY: 114400 2870.2741 3252.1351 3278.3535 299.8864 -38.9971 -786.0612 0.0000 9543.1830 4453.9136 22872.6873 305.0648 18418.7738 22913.3185 302.9353 PRESSURE: 114500 0 0 0 0 0 0 0 0 0 GPRESSURE: 114500 0 0 0 0 0 0 0 0 0 PRESSAVG: 114500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114500 0 0 0 0 0 0 0 0 0 ENERGY: 114500 2876.0742 3279.2423 3267.5294 315.0640 -38.7778 -786.4817 0.0000 9556.1870 4357.0208 22825.8581 298.4283 18468.8373 22868.9338 302.3195 PRESSURE: 114600 0 0 0 0 0 0 0 0 0 GPRESSURE: 114600 0 0 0 0 0 0 0 0 0 PRESSAVG: 114600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114600 0 0 0 0 0 0 0 0 0 ENERGY: 114600 2932.6744 3261.0609 3258.7486 303.2047 -39.5567 -823.0651 0.0000 9576.6499 4361.7813 22831.4979 298.7543 18469.7166 22877.6834 299.7003 PRESSURE: 114700 0 0 0 0 0 0 0 0 0 GPRESSURE: 114700 0 0 0 0 0 0 0 0 0 PRESSAVG: 114700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114700 0 0 0 0 0 0 0 0 0 ENERGY: 114700 2812.7892 3380.5789 3253.5546 289.6419 -39.3747 -799.8938 0.0000 9591.3851 4311.8864 22800.5676 295.3369 18488.6812 22835.8696 299.0194 PRESSURE: 114800 0 0 0 0 0 0 0 0 0 GPRESSURE: 114800 0 0 0 0 0 0 0 0 0 PRESSAVG: 114800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114800 0 0 0 0 0 0 0 0 0 ENERGY: 114800 2853.8922 3292.9977 3257.5465 316.9930 -38.9068 -811.4980 0.0000 9575.5192 4338.6674 22785.2113 297.1712 18446.5439 22825.9243 298.6113 PRESSURE: 114900 0 0 0 0 0 0 0 0 0 GPRESSURE: 114900 0 0 0 0 0 0 0 0 0 PRESSAVG: 114900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114900 0 0 0 0 0 0 0 0 0 ENERGY: 114900 2864.3104 3315.6661 3257.5965 285.3558 -38.6636 -774.5449 0.0000 9557.5394 4393.3018 22860.5615 300.9133 18467.2597 22904.2654 300.4837 PRESSURE: 115000 0 0 0 0 0 0 0 0 0 GPRESSURE: 115000 0 0 0 0 0 0 0 0 0 PRESSAVG: 115000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115000 0 0 0 0 0 0 0 0 0 TIMING: 115000 CPU: 1735.75, 0.0148776/step Wall: 1746.64, 0.0149677/step, 0.361719 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 2866.0249 3313.2479 3271.7844 306.6878 -38.7754 -798.4366 0.0000 9538.0841 4370.8830 22829.5000 299.3778 18458.6171 22871.0706 300.2013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115100 0 0 0 0 0 0 0 0 0 GPRESSURE: 115100 0 0 0 0 0 0 0 0 0 PRESSAVG: 115100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115100 0 0 0 0 0 0 0 0 0 ENERGY: 115100 2874.0942 3247.9745 3234.8084 300.2466 -39.5602 -755.8608 0.0000 9580.0306 4423.4549 22865.1883 302.9786 18441.7333 22903.3512 300.9614 PRESSURE: 115200 0 0 0 0 0 0 0 0 0 GPRESSURE: 115200 0 0 0 0 0 0 0 0 0 PRESSAVG: 115200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115200 0 0 0 0 0 0 0 0 0 ENERGY: 115200 2870.1577 3309.8134 3269.4305 293.1916 -39.1809 -781.9743 0.0000 9588.6518 4367.5511 22877.6409 299.1495 18510.0899 22911.2739 300.5098 PRESSURE: 115300 0 0 0 0 0 0 0 0 0 GPRESSURE: 115300 0 0 0 0 0 0 0 0 0 PRESSAVG: 115300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115300 0 0 0 0 0 0 0 0 0 ENERGY: 115300 2788.2845 3375.2424 3273.5374 308.9601 -38.4004 -788.1094 0.0000 9562.1523 4319.9682 22801.6351 295.8904 18481.6669 22841.8587 300.2601 PRESSURE: 115400 0 0 0 0 0 0 0 0 0 GPRESSURE: 115400 0 0 0 0 0 0 0 0 0 PRESSAVG: 115400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115400 0 0 0 0 0 0 0 0 0 ENERGY: 115400 2851.2111 3255.9881 3271.3244 281.9898 -41.2800 -794.6724 0.0000 9559.3162 4346.8874 22730.7646 297.7342 18383.8772 22772.0232 297.7413 PRESSURE: 115500 0 0 0 0 0 0 0 0 0 GPRESSURE: 115500 0 0 0 0 0 0 0 0 0 PRESSAVG: 115500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115500 0 0 0 0 0 0 0 0 0 ENERGY: 115500 2827.7013 3246.8423 3272.9795 313.4220 -41.7189 -748.7021 0.0000 9560.2916 4304.6167 22735.4324 294.8389 18430.8157 22774.6842 297.1626 PRESSURE: 115600 0 0 0 0 0 0 0 0 0 GPRESSURE: 115600 0 0 0 0 0 0 0 0 0 PRESSAVG: 115600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115600 0 0 0 0 0 0 0 0 0 ENERGY: 115600 2810.7930 3285.4388 3261.3482 312.5960 -41.0078 -797.4308 0.0000 9583.6949 4337.3038 22752.7361 297.0778 18415.4324 22790.2836 297.1865 PRESSURE: 115700 0 0 0 0 0 0 0 0 0 GPRESSURE: 115700 0 0 0 0 0 0 0 0 0 PRESSAVG: 115700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115700 0 0 0 0 0 0 0 0 0 ENERGY: 115700 2956.8603 3225.5454 3250.5777 315.4920 -40.9446 -860.4793 0.0000 9570.3655 4296.5992 22714.0162 294.2898 18417.4169 22756.5233 297.2311 PRESSURE: 115800 0 0 0 0 0 0 0 0 0 GPRESSURE: 115800 0 0 0 0 0 0 0 0 0 PRESSAVG: 115800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115800 0 0 0 0 0 0 0 0 0 ENERGY: 115800 2864.1990 3236.4367 3232.6464 307.0642 -39.9199 -809.5839 0.0000 9566.4316 4331.1202 22688.3942 296.6543 18357.2741 22726.7519 296.7628 PRESSURE: 115900 0 0 0 0 0 0 0 0 0 GPRESSURE: 115900 0 0 0 0 0 0 0 0 0 PRESSAVG: 115900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115900 0 0 0 0 0 0 0 0 0 ENERGY: 115900 2837.2940 3230.5531 3274.2769 297.5322 -39.5311 -841.5363 0.0000 9571.1795 4335.4803 22665.2487 296.9529 18329.7684 22708.3973 296.2991 PRESSURE: 116000 0 0 0 0 0 0 0 0 0 GPRESSURE: 116000 0 0 0 0 0 0 0 0 0 PRESSAVG: 116000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116000 0 0 0 0 0 0 0 0 0 TIMING: 116000 CPU: 1750.71, 0.0149575/step Wall: 1761.69, 0.0150507/step, 0.359544 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 2827.9576 3258.2369 3225.4721 301.7917 -39.1247 -787.1889 0.0000 9548.7664 4310.3500 22646.2611 295.2316 18335.9111 22686.4738 294.6450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116100 0 0 0 0 0 0 0 0 0 GPRESSURE: 116100 0 0 0 0 0 0 0 0 0 PRESSAVG: 116100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116100 0 0 0 0 0 0 0 0 0 ENERGY: 116100 2876.4317 3247.0826 3266.4851 309.2837 -39.6013 -803.1507 0.0000 9534.5745 4307.7752 22698.8809 295.0553 18391.1057 22741.5231 295.3272 PRESSURE: 116200 0 0 0 0 0 0 0 0 0 GPRESSURE: 116200 0 0 0 0 0 0 0 0 0 PRESSAVG: 116200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116200 0 0 0 0 0 0 0 0 0 ENERGY: 116200 2891.6247 3301.7562 3268.4614 310.4487 -40.3705 -809.2560 0.0000 9554.6114 4247.8690 22725.1451 290.9521 18477.2760 22762.0997 298.1091 LDB: ============= START OF LOAD BALANCING ============== 1766.38 LDB: ============== END OF LOAD BALANCING =============== 1766.38 LDB: =============== DONE WITH MIGRATION ================ 1766.38 PRESSURE: 116300 0 0 0 0 0 0 0 0 0 GPRESSURE: 116300 0 0 0 0 0 0 0 0 0 PRESSAVG: 116300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116300 0 0 0 0 0 0 0 0 0 ENERGY: 116300 2887.0285 3266.7405 3259.7507 305.2412 -40.2641 -837.1149 0.0000 9577.3891 4299.4084 22718.1793 294.4822 18418.7709 22759.4639 297.0016 LDB: ============= START OF LOAD BALANCING ============== 1767.9 LDB: ============== END OF LOAD BALANCING =============== 1767.9 LDB: =============== DONE WITH MIGRATION ================ 1767.9 PRESSURE: 116400 0 0 0 0 0 0 0 0 0 GPRESSURE: 116400 0 0 0 0 0 0 0 0 0 PRESSAVG: 116400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116400 0 0 0 0 0 0 0 0 0 ENERGY: 116400 2858.6455 3228.7437 3266.1874 304.1008 -40.1405 -819.3922 0.0000 9562.0567 4358.8859 22719.0873 298.5560 18360.2013 22764.8615 297.2029 PRESSURE: 116500 0 0 0 0 0 0 0 0 0 GPRESSURE: 116500 0 0 0 0 0 0 0 0 0 PRESSAVG: 116500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116500 0 0 0 0 0 0 0 0 0 ENERGY: 116500 2851.6729 3310.1853 3249.2021 294.9423 -40.8794 -788.3898 0.0000 9532.0732 4329.2746 22738.0812 296.5278 18408.8065 22776.2236 296.8337 PRESSURE: 116600 0 0 0 0 0 0 0 0 0 GPRESSURE: 116600 0 0 0 0 0 0 0 0 0 PRESSAVG: 116600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116600 0 0 0 0 0 0 0 0 0 ENERGY: 116600 2887.1339 3296.5075 3274.1478 295.9848 -40.6577 -812.4700 0.0000 9546.8334 4271.6164 22719.0961 292.5786 18447.4797 22758.4663 296.3089 PRESSURE: 116700 0 0 0 0 0 0 0 0 0 GPRESSURE: 116700 0 0 0 0 0 0 0 0 0 PRESSAVG: 116700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116700 0 0 0 0 0 0 0 0 0 ENERGY: 116700 2876.6589 3268.2680 3283.5998 317.9953 -38.5089 -909.7074 0.0000 9576.6735 4357.4672 22732.4465 298.4589 18374.9793 22781.1672 296.8306 PRESSURE: 116800 0 0 0 0 0 0 0 0 0 GPRESSURE: 116800 0 0 0 0 0 0 0 0 0 PRESSAVG: 116800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116800 0 0 0 0 0 0 0 0 0 ENERGY: 116800 2841.1905 3186.1791 3311.5619 300.3563 -37.6672 -806.4288 0.0000 9570.8604 4383.8515 22749.9036 300.2660 18366.0521 22797.2431 297.3639 PRESSURE: 116900 0 0 0 0 0 0 0 0 0 GPRESSURE: 116900 0 0 0 0 0 0 0 0 0 PRESSAVG: 116900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116900 0 0 0 0 0 0 0 0 0 ENERGY: 116900 2838.6753 3305.2086 3283.4838 293.6095 -37.8424 -865.9421 0.0000 9563.5214 4322.1678 22702.8818 296.0411 18380.7140 22741.6530 297.2633 PRESSURE: 117000 0 0 0 0 0 0 0 0 0 GPRESSURE: 117000 0 0 0 0 0 0 0 0 0 PRESSAVG: 117000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117000 0 0 0 0 0 0 0 0 0 TIMING: 117000 CPU: 1765.64, 0.0149375/step Wall: 1776.72, 0.0150306/step, 0.354889 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 2862.5487 3283.5728 3272.5058 297.5004 -39.6490 -831.0246 0.0000 9547.1748 4295.2848 22687.9138 294.1998 18392.6290 22724.7160 295.5468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117100 0 0 0 0 0 0 0 0 0 GPRESSURE: 117100 0 0 0 0 0 0 0 0 0 PRESSAVG: 117100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117100 0 0 0 0 0 0 0 0 0 ENERGY: 117100 2821.6318 3271.8720 3279.1732 334.8401 -39.6650 -773.9509 0.0000 9514.3245 4329.1737 22737.3994 296.5209 18408.2257 22782.0815 297.2395 PRESSURE: 117200 0 0 0 0 0 0 0 0 0 GPRESSURE: 117200 0 0 0 0 0 0 0 0 0 PRESSAVG: 117200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117200 0 0 0 0 0 0 0 0 0 ENERGY: 117200 2865.0412 3316.8321 3281.8906 281.5085 -38.8075 -817.9642 0.0000 9551.3784 4292.6005 22732.4795 294.0159 18439.8790 22766.4521 297.3875 PRESSURE: 117300 0 0 0 0 0 0 0 0 0 GPRESSURE: 117300 0 0 0 0 0 0 0 0 0 PRESSAVG: 117300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117300 0 0 0 0 0 0 0 0 0 ENERGY: 117300 2829.0144 3287.2056 3269.3670 296.1976 -37.7929 -804.4865 0.0000 9568.9610 4356.6828 22765.1490 298.4051 18408.4662 22805.6124 296.5057 PRESSURE: 117400 0 0 0 0 0 0 0 0 0 GPRESSURE: 117400 0 0 0 0 0 0 0 0 0 PRESSAVG: 117400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117400 0 0 0 0 0 0 0 0 0 ENERGY: 117400 2864.4294 3247.7548 3253.2214 308.0290 -36.3484 -807.1239 0.0000 9568.5937 4454.6679 22853.2239 305.1165 18398.5560 22896.5094 300.3916 PRESSURE: 117500 0 0 0 0 0 0 0 0 0 GPRESSURE: 117500 0 0 0 0 0 0 0 0 0 PRESSAVG: 117500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117500 0 0 0 0 0 0 0 0 0 ENERGY: 117500 2850.2920 3323.6469 3296.7281 300.7256 -39.5892 -808.9208 0.0000 9561.5421 4410.0003 22894.4250 302.0570 18484.4247 22934.5607 300.1745 PRESSURE: 117600 0 0 0 0 0 0 0 0 0 GPRESSURE: 117600 0 0 0 0 0 0 0 0 0 PRESSAVG: 117600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117600 0 0 0 0 0 0 0 0 0 ENERGY: 117600 2877.8486 3269.8475 3274.4581 291.5521 -38.3329 -776.9543 0.0000 9564.3549 4428.2656 22891.0396 303.3081 18462.7740 22934.4057 301.8807 PRESSURE: 117700 0 0 0 0 0 0 0 0 0 GPRESSURE: 117700 0 0 0 0 0 0 0 0 0 PRESSAVG: 117700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117700 0 0 0 0 0 0 0 0 0 ENERGY: 117700 2896.9575 3307.2630 3279.2739 298.5772 -37.5582 -795.4579 0.0000 9557.8409 4335.8705 22842.7670 296.9796 18506.8965 22886.9864 300.3066 PRESSURE: 117800 0 0 0 0 0 0 0 0 0 GPRESSURE: 117800 0 0 0 0 0 0 0 0 0 PRESSAVG: 117800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117800 0 0 0 0 0 0 0 0 0 ENERGY: 117800 2856.2906 3343.3387 3258.3441 305.3660 -37.9046 -852.0171 0.0000 9563.6250 4437.2903 22874.3328 303.9262 18437.0426 22917.6039 300.1998 PRESSURE: 117900 0 0 0 0 0 0 0 0 0 GPRESSURE: 117900 0 0 0 0 0 0 0 0 0 PRESSAVG: 117900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117900 0 0 0 0 0 0 0 0 0 ENERGY: 117900 2855.3578 3363.4108 3285.1527 322.8256 -39.5343 -817.4230 0.0000 9557.6170 4360.6659 22888.0727 298.6780 18527.4067 22926.4193 302.2400 PRESSURE: 118000 0 0 0 0 0 0 0 0 0 GPRESSURE: 118000 0 0 0 0 0 0 0 0 0 PRESSAVG: 118000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118000 0 0 0 0 0 0 0 0 0 TIMING: 118000 CPU: 1780.59, 0.0149442/step Wall: 1791.76, 0.0150351/step, 0.350819 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 2858.3523 3285.3295 3233.2815 319.6782 -38.2241 -769.0423 0.0000 9553.3859 4380.1692 22822.9302 300.0138 18442.7610 22860.8420 300.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118100 0 0 0 0 0 0 0 0 0 GPRESSURE: 118100 0 0 0 0 0 0 0 0 0 PRESSAVG: 118100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118100 0 0 0 0 0 0 0 0 0 ENERGY: 118100 2868.3878 3296.7742 3244.2485 303.9550 -38.5877 -801.0609 0.0000 9557.4396 4369.7798 22800.9363 299.3022 18431.1565 22843.9022 300.0527 PRESSURE: 118200 0 0 0 0 0 0 0 0 0 GPRESSURE: 118200 0 0 0 0 0 0 0 0 0 PRESSAVG: 118200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118200 0 0 0 0 0 0 0 0 0 ENERGY: 118200 2851.1705 3312.2250 3262.1288 292.4192 -41.7046 -813.9355 0.0000 9566.1188 4356.3435 22784.7658 298.3819 18428.4222 22823.6536 300.1453 PRESSURE: 118300 0 0 0 0 0 0 0 0 0 GPRESSURE: 118300 0 0 0 0 0 0 0 0 0 PRESSAVG: 118300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118300 0 0 0 0 0 0 0 0 0 ENERGY: 118300 2809.4356 3278.2245 3262.4269 299.1841 -42.1307 -802.8913 0.0000 9562.1867 4422.9392 22789.3750 302.9433 18366.4358 22829.4430 299.2203 PRESSURE: 118400 0 0 0 0 0 0 0 0 0 GPRESSURE: 118400 0 0 0 0 0 0 0 0 0 PRESSAVG: 118400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118400 0 0 0 0 0 0 0 0 0 ENERGY: 118400 2841.9443 3359.6729 3248.9237 308.0124 -41.2065 -824.4991 0.0000 9562.0986 4437.0055 22891.9518 303.9067 18454.9464 22929.7403 302.5738 PRESSURE: 118500 0 0 0 0 0 0 0 0 0 GPRESSURE: 118500 0 0 0 0 0 0 0 0 0 PRESSAVG: 118500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118500 0 0 0 0 0 0 0 0 0 ENERGY: 118500 2851.8914 3324.8174 3248.3142 325.2785 -41.4925 -817.9703 0.0000 9557.1067 4408.3476 22856.2930 301.9438 18447.9454 22897.8061 303.7110 PRESSURE: 118600 0 0 0 0 0 0 0 0 0 GPRESSURE: 118600 0 0 0 0 0 0 0 0 0 PRESSAVG: 118600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118600 0 0 0 0 0 0 0 0 0 ENERGY: 118600 2888.5313 3357.2030 3258.1314 318.9553 -41.6406 -845.3633 0.0000 9552.5269 4399.8317 22888.1757 301.3606 18488.3440 22931.0297 302.8630 PRESSURE: 118700 0 0 0 0 0 0 0 0 0 GPRESSURE: 118700 0 0 0 0 0 0 0 0 0 PRESSAVG: 118700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118700 0 0 0 0 0 0 0 0 0 ENERGY: 118700 2801.5559 3315.7542 3238.2817 307.9500 -40.2389 -770.4850 0.0000 9560.3202 4464.4124 22877.5506 305.7839 18413.1382 22920.1052 304.0942 PRESSURE: 118800 0 0 0 0 0 0 0 0 0 GPRESSURE: 118800 0 0 0 0 0 0 0 0 0 PRESSAVG: 118800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118800 0 0 0 0 0 0 0 0 0 ENERGY: 118800 2851.7786 3331.7291 3254.3192 309.8036 -40.6990 -791.1407 0.0000 9580.7379 4401.9885 22898.5170 301.5083 18496.5285 22939.9384 303.1167 PRESSURE: 118900 0 0 0 0 0 0 0 0 0 GPRESSURE: 118900 0 0 0 0 0 0 0 0 0 PRESSAVG: 118900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118900 0 0 0 0 0 0 0 0 0 ENERGY: 118900 2892.9546 3260.1306 3276.2432 311.3027 -39.7833 -802.6275 0.0000 9552.8080 4470.6598 22921.6882 306.2118 18451.0285 22962.5090 302.6019 PRESSURE: 119000 0 0 0 0 0 0 0 0 0 GPRESSURE: 119000 0 0 0 0 0 0 0 0 0 PRESSAVG: 119000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119000 0 0 0 0 0 0 0 0 0 TIMING: 119000 CPU: 1795.5, 0.0149159/step Wall: 1806.76, 0.0150091/step, 0.346044 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 2921.0884 3291.2456 3275.9332 308.8730 -39.9964 -794.1767 0.0000 9530.0672 4387.3070 22880.3412 300.5027 18493.0342 22916.1694 303.0479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119100 0 0 0 0 0 0 0 0 0 GPRESSURE: 119100 0 0 0 0 0 0 0 0 0 PRESSAVG: 119100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119100 0 0 0 0 0 0 0 0 0 ENERGY: 119100 2816.1058 3291.4406 3270.9745 309.0641 -39.9467 -824.5105 0.0000 9526.4133 4470.8584 22820.3996 306.2254 18349.5412 22861.7428 302.0422 PRESSURE: 119200 0 0 0 0 0 0 0 0 0 GPRESSURE: 119200 0 0 0 0 0 0 0 0 0 PRESSAVG: 119200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119200 0 0 0 0 0 0 0 0 0 ENERGY: 119200 2873.3242 3313.3569 3281.2466 288.6295 -40.3888 -835.2020 0.0000 9537.2015 4366.4701 22784.6382 299.0755 18418.1680 22833.1144 301.1251 PRESSURE: 119300 0 0 0 0 0 0 0 0 0 GPRESSURE: 119300 0 0 0 0 0 0 0 0 0 PRESSAVG: 119300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119300 0 0 0 0 0 0 0 0 0 ENERGY: 119300 2897.0219 3299.2693 3246.6779 292.8588 -40.3429 -786.0728 0.0000 9555.8423 4294.3239 22759.5785 294.1339 18465.2546 22797.2575 298.4320 PRESSURE: 119400 0 0 0 0 0 0 0 0 0 GPRESSURE: 119400 0 0 0 0 0 0 0 0 0 PRESSAVG: 119400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119400 0 0 0 0 0 0 0 0 0 ENERGY: 119400 2814.9205 3278.0264 3253.1346 283.8723 -40.8247 -791.2707 0.0000 9558.7929 4383.9780 22740.6294 300.2747 18356.6513 22779.1131 297.6775 PRESSURE: 119500 0 0 0 0 0 0 0 0 0 GPRESSURE: 119500 0 0 0 0 0 0 0 0 0 PRESSAVG: 119500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119500 0 0 0 0 0 0 0 0 0 ENERGY: 119500 2831.4233 3339.5943 3239.3370 306.2758 -38.6850 -801.7604 0.0000 9564.6539 4287.0932 22727.9321 293.6387 18440.8389 22766.5703 299.3107 PRESSURE: 119600 0 0 0 0 0 0 0 0 0 GPRESSURE: 119600 0 0 0 0 0 0 0 0 0 PRESSAVG: 119600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119600 0 0 0 0 0 0 0 0 0 ENERGY: 119600 2891.4226 3260.9767 3279.1052 293.7379 -39.4898 -820.4455 0.0000 9542.2757 4349.9206 22757.5036 297.9420 18407.5830 22801.4563 297.4600 PRESSURE: 119700 0 0 0 0 0 0 0 0 0 GPRESSURE: 119700 0 0 0 0 0 0 0 0 0 PRESSAVG: 119700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119700 0 0 0 0 0 0 0 0 0 ENERGY: 119700 2806.3423 3235.7612 3268.6356 299.9460 -40.7500 -777.6273 0.0000 9546.6011 4366.9589 22705.8677 299.1090 18338.9089 22746.9417 298.0849 PRESSURE: 119800 0 0 0 0 0 0 0 0 0 GPRESSURE: 119800 0 0 0 0 0 0 0 0 0 PRESSAVG: 119800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119800 0 0 0 0 0 0 0 0 0 ENERGY: 119800 2848.2685 3275.5283 3248.3086 283.8696 -39.4722 -833.3118 0.0000 9564.6595 4322.5570 22670.4075 296.0677 18347.8505 22703.0780 295.6453 PRESSURE: 119900 0 0 0 0 0 0 0 0 0 GPRESSURE: 119900 0 0 0 0 0 0 0 0 0 PRESSAVG: 119900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119900 0 0 0 0 0 0 0 0 0 ENERGY: 119900 2854.6525 3279.8478 3296.9801 306.8989 -40.0702 -864.9052 0.0000 9586.2727 4290.4798 22710.1563 293.8707 18419.6764 22746.3360 297.4746 PRESSURE: 120000 0 0 0 0 0 0 0 0 0 GPRESSURE: 120000 0 0 0 0 0 0 0 0 0 PRESSAVG: 120000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120000 0 0 0 0 0 0 0 0 0 TIMING: 120000 CPU: 1810.9, 0.0153939/step Wall: 1822.26, 0.015493/step, 0.352896 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 2837.7584 3288.3643 3265.2082 295.9581 -41.1151 -849.9545 0.0000 9587.5517 4384.9926 22768.7638 300.3442 18383.7712 22812.0781 297.1145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 120100 0 0 0 0 0 0 0 0 0 GPRESSURE: 120100 0 0 0 0 0 0 0 0 0 PRESSAVG: 120100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120100 0 0 0 0 0 0 0 0 0 ENERGY: 120100 2836.6852 3278.6054 3290.6073 283.6191 -40.4821 -824.3939 0.0000 9597.4006 4359.6967 22781.7383 298.6116 18422.0416 22823.0578 298.3831 PRESSURE: 120200 0 0 0 0 0 0 0 0 0 GPRESSURE: 120200 0 0 0 0 0 0 0 0 0 PRESSAVG: 120200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120200 0 0 0 0 0 0 0 0 0 ENERGY: 120200 2794.9099 3289.4516 3256.2878 298.4050 -38.6069 -799.2899 0.0000 9585.2084 4349.5775 22735.9434 297.9185 18386.3659 22773.9665 298.3007 LDB: ============= START OF LOAD BALANCING ============== 1826.86 LDB: ============== END OF LOAD BALANCING =============== 1826.86 LDB: =============== DONE WITH MIGRATION ================ 1826.86 PRESSURE: 120300 0 0 0 0 0 0 0 0 0 GPRESSURE: 120300 0 0 0 0 0 0 0 0 0 PRESSAVG: 120300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120300 0 0 0 0 0 0 0 0 0 ENERGY: 120300 2814.7786 3273.0538 3273.9195 298.3056 -39.5024 -807.2143 0.0000 9575.0276 4376.5036 22764.8722 299.7627 18388.3686 22806.6987 297.7728 LDB: ============= START OF LOAD BALANCING ============== 1828.35 LDB: ============== END OF LOAD BALANCING =============== 1828.35 LDB: =============== DONE WITH MIGRATION ================ 1828.35 PRESSURE: 120400 0 0 0 0 0 0 0 0 0 GPRESSURE: 120400 0 0 0 0 0 0 0 0 0 PRESSAVG: 120400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120400 0 0 0 0 0 0 0 0 0 ENERGY: 120400 2887.6594 3304.4549 3218.4442 297.4165 -40.9247 -809.6865 0.0000 9568.0469 4339.2572 22764.6680 297.2116 18425.4108 22806.5635 298.0850 PRESSURE: 120500 0 0 0 0 0 0 0 0 0 GPRESSURE: 120500 0 0 0 0 0 0 0 0 0 PRESSAVG: 120500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120500 0 0 0 0 0 0 0 0 0 ENERGY: 120500 2803.3070 3256.5471 3280.2895 318.3344 -41.9930 -815.3194 0.0000 9551.7144 4410.6394 22763.5195 302.1008 18352.8800 22802.6673 298.0540 PRESSURE: 120600 0 0 0 0 0 0 0 0 0 GPRESSURE: 120600 0 0 0 0 0 0 0 0 0 PRESSAVG: 120600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120600 0 0 0 0 0 0 0 0 0 ENERGY: 120600 2829.6095 3282.4775 3285.6768 306.8242 -38.6287 -831.2197 0.0000 9552.3188 4388.4731 22775.5314 300.5826 18387.0583 22813.5978 297.3216 PRESSURE: 120700 0 0 0 0 0 0 0 0 0 GPRESSURE: 120700 0 0 0 0 0 0 0 0 0 PRESSAVG: 120700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120700 0 0 0 0 0 0 0 0 0 ENERGY: 120700 2833.9336 3335.0072 3243.4990 294.2258 -39.5953 -824.5618 0.0000 9561.7246 4349.6399 22753.8729 297.9227 18404.2330 22800.7339 298.3406 PRESSURE: 120800 0 0 0 0 0 0 0 0 0 GPRESSURE: 120800 0 0 0 0 0 0 0 0 0 PRESSAVG: 120800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120800 0 0 0 0 0 0 0 0 0 ENERGY: 120800 2816.2300 3316.3750 3288.1646 306.7696 -40.0496 -797.3882 0.0000 9559.2907 4375.1663 22824.5586 299.6711 18449.3922 22863.0963 298.5900 PRESSURE: 120900 0 0 0 0 0 0 0 0 0 GPRESSURE: 120900 0 0 0 0 0 0 0 0 0 PRESSAVG: 120900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120900 0 0 0 0 0 0 0 0 0 ENERGY: 120900 2873.2718 3343.0908 3288.8180 310.7218 -37.9934 -829.4325 0.0000 9542.0098 4397.3856 22887.8719 301.1930 18490.4862 22929.4301 301.1435 PRESSURE: 121000 0 0 0 0 0 0 0 0 0 GPRESSURE: 121000 0 0 0 0 0 0 0 0 0 PRESSAVG: 121000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121000 0 0 0 0 0 0 0 0 0 TIMING: 121000 CPU: 1825.85, 0.014955/step Wall: 1837.31, 0.0150492/step, 0.338608 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 2850.3466 3278.9550 3247.8188 305.9154 -40.6010 -776.1954 0.0000 9554.8284 4390.4251 22811.4930 300.7163 18421.0679 22850.5036 300.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121100 0 0 0 0 0 0 0 0 0 GPRESSURE: 121100 0 0 0 0 0 0 0 0 0 PRESSAVG: 121100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121100 0 0 0 0 0 0 0 0 0 ENERGY: 121100 2894.0428 3302.1965 3287.3059 303.8400 -39.7391 -812.0456 0.0000 9537.5621 4372.9780 22846.1405 299.5213 18473.1625 22883.7338 299.8572 PRESSURE: 121200 0 0 0 0 0 0 0 0 0 GPRESSURE: 121200 0 0 0 0 0 0 0 0 0 PRESSAVG: 121200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121200 0 0 0 0 0 0 0 0 0 ENERGY: 121200 2857.5134 3333.1741 3261.0682 301.1555 -41.0100 -827.1444 0.0000 9531.7473 4391.0045 22807.5085 300.7560 18416.5040 22850.4419 301.4281 PRESSURE: 121300 0 0 0 0 0 0 0 0 0 GPRESSURE: 121300 0 0 0 0 0 0 0 0 0 PRESSAVG: 121300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121300 0 0 0 0 0 0 0 0 0 ENERGY: 121300 2891.8747 3293.6727 3251.7470 307.7614 -39.3972 -832.1135 0.0000 9544.7042 4338.4857 22756.7349 297.1587 18418.2492 22795.4913 299.1184 PRESSURE: 121400 0 0 0 0 0 0 0 0 0 GPRESSURE: 121400 0 0 0 0 0 0 0 0 0 PRESSAVG: 121400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121400 0 0 0 0 0 0 0 0 0 ENERGY: 121400 2830.1898 3261.8136 3244.5617 314.3676 -39.2070 -782.8937 0.0000 9538.7146 4423.3374 22790.8840 302.9705 18367.5466 22829.6373 298.9038 PRESSURE: 121500 0 0 0 0 0 0 0 0 0 GPRESSURE: 121500 0 0 0 0 0 0 0 0 0 PRESSAVG: 121500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121500 0 0 0 0 0 0 0 0 0 ENERGY: 121500 2877.6938 3295.5693 3247.7988 297.4068 -39.7130 -776.9544 0.0000 9533.0142 4346.2020 22781.0174 297.6873 18434.8154 22821.0744 299.7481 PRESSURE: 121600 0 0 0 0 0 0 0 0 0 GPRESSURE: 121600 0 0 0 0 0 0 0 0 0 PRESSAVG: 121600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121600 0 0 0 0 0 0 0 0 0 ENERGY: 121600 2881.8567 3249.3953 3259.7688 314.0199 -40.1834 -810.4699 0.0000 9536.9395 4343.4823 22734.8092 297.5010 18391.3269 22776.3374 298.6691 PRESSURE: 121700 0 0 0 0 0 0 0 0 0 GPRESSURE: 121700 0 0 0 0 0 0 0 0 0 PRESSAVG: 121700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121700 0 0 0 0 0 0 0 0 0 ENERGY: 121700 2824.4980 3270.2461 3251.3752 301.9122 -39.6953 -843.3745 0.0000 9570.2985 4361.9004 22697.1607 298.7625 18335.2602 22736.6989 296.8723 PRESSURE: 121800 0 0 0 0 0 0 0 0 0 GPRESSURE: 121800 0 0 0 0 0 0 0 0 0 PRESSAVG: 121800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121800 0 0 0 0 0 0 0 0 0 ENERGY: 121800 2739.9598 3270.0132 3276.2613 300.9630 -41.7323 -780.7609 0.0000 9577.6240 4349.7183 22692.0465 297.9281 18342.3281 22728.4301 294.7725 PRESSURE: 121900 0 0 0 0 0 0 0 0 0 GPRESSURE: 121900 0 0 0 0 0 0 0 0 0 PRESSAVG: 121900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121900 0 0 0 0 0 0 0 0 0 ENERGY: 121900 2876.3246 3256.4915 3253.2892 290.9171 -41.2583 -795.9856 0.0000 9566.0784 4311.4603 22717.3172 295.3077 18405.8569 22755.7587 295.7348 PRESSURE: 122000 0 0 0 0 0 0 0 0 0 GPRESSURE: 122000 0 0 0 0 0 0 0 0 0 PRESSAVG: 122000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122000 0 0 0 0 0 0 0 0 0 TIMING: 122000 CPU: 1840.98, 0.0151224/step Wall: 1852.53, 0.0152186/step, 0.338192 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 2868.5132 3271.4686 3251.1000 288.8205 -38.4227 -862.2884 0.0000 9562.3203 4327.8235 22669.3349 296.4285 18341.5115 22710.4665 296.2453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122100 0 0 0 0 0 0 0 0 0 GPRESSURE: 122100 0 0 0 0 0 0 0 0 0 PRESSAVG: 122100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122100 0 0 0 0 0 0 0 0 0 ENERGY: 122100 2864.9645 3292.8241 3267.0333 330.4697 -39.4167 -806.0888 0.0000 9541.5985 4316.9578 22768.3425 295.6842 18451.3846 22808.2071 297.2151 PRESSURE: 122200 0 0 0 0 0 0 0 0 0 GPRESSURE: 122200 0 0 0 0 0 0 0 0 0 PRESSAVG: 122200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122200 0 0 0 0 0 0 0 0 0 ENERGY: 122200 2850.3148 3225.9770 3261.8741 315.6537 -39.4576 -705.6590 0.0000 9520.2630 4313.3708 22742.3368 295.4385 18428.9660 22775.4957 298.7720 PRESSURE: 122300 0 0 0 0 0 0 0 0 0 GPRESSURE: 122300 0 0 0 0 0 0 0 0 0 PRESSAVG: 122300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122300 0 0 0 0 0 0 0 0 0 ENERGY: 122300 2827.5672 3258.6087 3302.3413 316.5832 -40.3762 -773.3610 0.0000 9522.0532 4361.2415 22774.6580 298.7174 18413.4165 22814.5296 298.2082 PRESSURE: 122400 0 0 0 0 0 0 0 0 0 GPRESSURE: 122400 0 0 0 0 0 0 0 0 0 PRESSAVG: 122400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122400 0 0 0 0 0 0 0 0 0 ENERGY: 122400 2834.0268 3256.2990 3277.6701 286.3849 -38.9400 -801.8547 0.0000 9531.5485 4378.5241 22723.6587 299.9011 18345.1346 22769.3852 297.5666 PRESSURE: 122500 0 0 0 0 0 0 0 0 0 GPRESSURE: 122500 0 0 0 0 0 0 0 0 0 PRESSAVG: 122500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122500 0 0 0 0 0 0 0 0 0 ENERGY: 122500 2893.7781 3262.4138 3248.5253 302.1797 -41.2433 -800.9202 0.0000 9539.1453 4341.1823 22745.0610 297.3434 18403.8787 22787.3685 297.7404 PRESSURE: 122600 0 0 0 0 0 0 0 0 0 GPRESSURE: 122600 0 0 0 0 0 0 0 0 0 PRESSAVG: 122600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122600 0 0 0 0 0 0 0 0 0 ENERGY: 122600 2817.4299 3310.3549 3289.5444 286.9950 -42.8397 -806.3191 0.0000 9539.9335 4372.3594 22767.4584 299.4789 18395.0990 22806.0141 297.9532 PRESSURE: 122700 0 0 0 0 0 0 0 0 0 GPRESSURE: 122700 0 0 0 0 0 0 0 0 0 PRESSAVG: 122700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122700 0 0 0 0 0 0 0 0 0 ENERGY: 122700 2863.8278 3246.0916 3288.3081 290.8711 -42.5491 -792.3732 0.0000 9565.1238 4358.9852 22778.2853 298.5628 18419.3001 22815.4283 298.3369 PRESSURE: 122800 0 0 0 0 0 0 0 0 0 GPRESSURE: 122800 0 0 0 0 0 0 0 0 0 PRESSAVG: 122800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122800 0 0 0 0 0 0 0 0 0 ENERGY: 122800 2845.5240 3315.6568 3282.1765 295.8053 -41.6379 -828.5143 0.0000 9570.9840 4371.6439 22811.6383 299.4299 18439.9943 22849.3478 298.7023 PRESSURE: 122900 0 0 0 0 0 0 0 0 0 GPRESSURE: 122900 0 0 0 0 0 0 0 0 0 PRESSAVG: 122900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122900 0 0 0 0 0 0 0 0 0 ENERGY: 122900 2919.6150 3221.2292 3251.0443 297.4933 -41.5862 -779.6345 0.0000 9547.3640 4320.8818 22736.4071 295.9530 18415.5252 22776.7636 297.5156 PRESSURE: 123000 0 0 0 0 0 0 0 0 0 GPRESSURE: 123000 0 0 0 0 0 0 0 0 0 PRESSAVG: 123000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123000 0 0 0 0 0 0 0 0 0 TIMING: 123000 CPU: 1856.02, 0.0150398/step Wall: 1867.66, 0.0151322/step, 0.332068 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 2816.3789 3307.7311 3274.8439 299.4103 -40.0613 -831.9728 0.0000 9535.3426 4375.5256 22737.1983 299.6957 18361.6727 22779.9775 297.6283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 123100 0 0 0 0 0 0 0 0 0 GPRESSURE: 123100 0 0 0 0 0 0 0 0 0 PRESSAVG: 123100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123100 0 0 0 0 0 0 0 0 0 ENERGY: 123100 2839.9558 3253.5746 3255.8233 311.8729 -39.6616 -758.7728 0.0000 9533.7604 4345.5258 22742.0784 297.6409 18396.5526 22779.2175 299.0447 PRESSURE: 123200 0 0 0 0 0 0 0 0 0 GPRESSURE: 123200 0 0 0 0 0 0 0 0 0 PRESSAVG: 123200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123200 0 0 0 0 0 0 0 0 0 ENERGY: 123200 2851.0255 3256.6404 3296.3942 295.4410 -40.2229 -810.3741 0.0000 9551.0582 4324.0620 22724.0243 296.1708 18399.9623 22763.4572 298.1419 PRESSURE: 123300 0 0 0 0 0 0 0 0 0 GPRESSURE: 123300 0 0 0 0 0 0 0 0 0 PRESSAVG: 123300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123300 0 0 0 0 0 0 0 0 0 ENERGY: 123300 2870.5476 3224.3866 3260.3582 353.5495 -41.3073 -838.7250 0.0000 9552.7097 4366.5572 22748.0765 299.0815 18381.5193 22787.3982 297.1270 PRESSURE: 123400 0 0 0 0 0 0 0 0 0 GPRESSURE: 123400 0 0 0 0 0 0 0 0 0 PRESSAVG: 123400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123400 0 0 0 0 0 0 0 0 0 ENERGY: 123400 2912.3294 3254.5340 3277.2414 306.7378 -41.2630 -850.5648 0.0000 9545.8748 4386.6157 22791.5054 300.4554 18404.8897 22834.8693 298.5088 PRESSURE: 123500 0 0 0 0 0 0 0 0 0 GPRESSURE: 123500 0 0 0 0 0 0 0 0 0 PRESSAVG: 123500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123500 0 0 0 0 0 0 0 0 0 ENERGY: 123500 2875.2831 3260.1255 3268.7395 326.7603 -40.7880 -769.0230 0.0000 9541.7916 4331.3768 22794.2658 296.6718 18462.8890 22834.1432 299.2805 PRESSURE: 123600 0 0 0 0 0 0 0 0 0 GPRESSURE: 123600 0 0 0 0 0 0 0 0 0 PRESSAVG: 123600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123600 0 0 0 0 0 0 0 0 0 ENERGY: 123600 2846.7355 3339.6849 3270.1522 301.5235 -41.1148 -824.1716 0.0000 9549.0868 4349.6852 22791.5816 297.9258 18441.8964 22828.7919 299.7912 PRESSURE: 123700 0 0 0 0 0 0 0 0 0 GPRESSURE: 123700 0 0 0 0 0 0 0 0 0 PRESSAVG: 123700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123700 0 0 0 0 0 0 0 0 0 ENERGY: 123700 2796.2475 3312.4400 3253.0824 315.0268 -41.3220 -765.6809 0.0000 9557.6175 4322.3645 22749.7758 296.0545 18427.4114 22791.5305 297.7845 PRESSURE: 123800 0 0 0 0 0 0 0 0 0 GPRESSURE: 123800 0 0 0 0 0 0 0 0 0 PRESSAVG: 123800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123800 0 0 0 0 0 0 0 0 0 ENERGY: 123800 2909.9903 3319.9777 3279.5019 301.9196 -40.8713 -849.4455 0.0000 9558.9926 4277.4745 22757.5399 292.9799 18480.0655 22802.7356 297.4715 PRESSURE: 123900 0 0 0 0 0 0 0 0 0 GPRESSURE: 123900 0 0 0 0 0 0 0 0 0 PRESSAVG: 123900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123900 0 0 0 0 0 0 0 0 0 ENERGY: 123900 2846.0455 3260.8715 3256.4741 304.7693 -40.2011 -797.5561 0.0000 9560.2765 4322.7043 22713.3840 296.0778 18390.6797 22750.5196 297.2254 PRESSURE: 124000 0 0 0 0 0 0 0 0 0 GPRESSURE: 124000 0 0 0 0 0 0 0 0 0 PRESSAVG: 124000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124000 0 0 0 0 0 0 0 0 0 TIMING: 124000 CPU: 1870.92, 0.0149076/step Wall: 1882.66, 0.0150023/step, 0.32505 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 2798.4600 3273.1003 3303.5781 307.5016 -41.8593 -770.3920 0.0000 9538.6389 4380.3762 22789.4038 300.0280 18409.0276 22823.9539 299.4125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124100 0 0 0 0 0 0 0 0 0 GPRESSURE: 124100 0 0 0 0 0 0 0 0 0 PRESSAVG: 124100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124100 0 0 0 0 0 0 0 0 0 ENERGY: 124100 2866.6227 3265.1999 3280.9843 312.1116 -42.6260 -780.8761 0.0000 9520.9798 4392.7779 22815.1741 300.8774 18422.3962 22860.1548 299.3788 PRESSURE: 124200 0 0 0 0 0 0 0 0 0 GPRESSURE: 124200 0 0 0 0 0 0 0 0 0 PRESSAVG: 124200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124200 0 0 0 0 0 0 0 0 0 ENERGY: 124200 2852.4510 3358.5795 3257.9162 304.4749 -41.5647 -793.3777 0.0000 9524.4089 4363.7587 22826.6469 298.8898 18462.8881 22865.9507 300.6981 LDB: ============= START OF LOAD BALANCING ============== 1887.35 LDB: ============== END OF LOAD BALANCING =============== 1887.36 LDB: =============== DONE WITH MIGRATION ================ 1887.36 PRESSURE: 124300 0 0 0 0 0 0 0 0 0 GPRESSURE: 124300 0 0 0 0 0 0 0 0 0 PRESSAVG: 124300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124300 0 0 0 0 0 0 0 0 0 ENERGY: 124300 2834.6290 3303.6878 3259.7884 299.7405 -40.4633 -734.7308 0.0000 9531.8196 4349.2228 22803.6940 297.8942 18454.4712 22843.9094 300.3454 LDB: ============= START OF LOAD BALANCING ============== 1888.89 LDB: ============== END OF LOAD BALANCING =============== 1888.89 LDB: =============== DONE WITH MIGRATION ================ 1888.89 PRESSURE: 124400 0 0 0 0 0 0 0 0 0 GPRESSURE: 124400 0 0 0 0 0 0 0 0 0 PRESSAVG: 124400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124400 0 0 0 0 0 0 0 0 0 ENERGY: 124400 2801.3222 3282.1674 3248.0573 309.9456 -41.5122 -727.9457 0.0000 9554.8141 4385.6247 22812.4736 300.3875 18426.8489 22852.9887 300.6237 PRESSURE: 124500 0 0 0 0 0 0 0 0 0 GPRESSURE: 124500 0 0 0 0 0 0 0 0 0 PRESSAVG: 124500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124500 0 0 0 0 0 0 0 0 0 ENERGY: 124500 2804.5484 3295.2056 3289.8584 296.2725 -40.2770 -793.6076 0.0000 9562.5249 4370.3907 22784.9160 299.3440 18414.5252 22825.8823 299.1752 PRESSURE: 124600 0 0 0 0 0 0 0 0 0 GPRESSURE: 124600 0 0 0 0 0 0 0 0 0 PRESSAVG: 124600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124600 0 0 0 0 0 0 0 0 0 ENERGY: 124600 2834.0907 3233.5365 3262.2871 282.6571 -40.8301 -787.4540 0.0000 9547.8267 4394.6217 22726.7357 301.0037 18332.1140 22763.1310 299.2616 PRESSURE: 124700 0 0 0 0 0 0 0 0 0 GPRESSURE: 124700 0 0 0 0 0 0 0 0 0 PRESSAVG: 124700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124700 0 0 0 0 0 0 0 0 0 ENERGY: 124700 2852.8749 3305.6766 3246.0350 274.0751 -40.2494 -774.5396 0.0000 9532.9670 4367.3798 22764.2194 299.1378 18396.8396 22804.6744 298.8062 PRESSURE: 124800 0 0 0 0 0 0 0 0 0 GPRESSURE: 124800 0 0 0 0 0 0 0 0 0 PRESSAVG: 124800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124800 0 0 0 0 0 0 0 0 0 ENERGY: 124800 2834.6161 3274.5278 3269.1225 325.0522 -41.1673 -780.5716 0.0000 9553.8681 4380.2037 22815.6515 300.0162 18435.4478 22852.2656 300.3854 PRESSURE: 124900 0 0 0 0 0 0 0 0 0 GPRESSURE: 124900 0 0 0 0 0 0 0 0 0 PRESSAVG: 124900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124900 0 0 0 0 0 0 0 0 0 ENERGY: 124900 2822.6960 3292.0934 3255.7066 304.5974 -40.2610 -783.2623 0.0000 9557.9546 4376.0197 22785.5444 299.7296 18409.5247 22825.4380 300.7970 PRESSURE: 125000 0 0 0 0 0 0 0 0 0 GPRESSURE: 125000 0 0 0 0 0 0 0 0 0 PRESSAVG: 125000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125000 0 0 0 0 0 0 0 0 0 TIMING: 125000 CPU: 1885.86, 0.0149372/step Wall: 1897.69, 0.0150338/step, 0.321556 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 2918.6175 3252.0721 3295.7835 329.4295 -41.8523 -845.9420 0.0000 9554.0452 4329.9846 22792.1381 296.5765 18462.1535 22831.7595 299.6433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125100 0 0 0 0 0 0 0 0 0 GPRESSURE: 125100 0 0 0 0 0 0 0 0 0 PRESSAVG: 125100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125100 0 0 0 0 0 0 0 0 0 ENERGY: 125100 2856.7412 3264.5695 3266.2150 324.2250 -41.5986 -764.2497 0.0000 9546.3336 4339.6530 22791.8889 297.2387 18452.2359 22830.0509 299.5815 PRESSURE: 125200 0 0 0 0 0 0 0 0 0 GPRESSURE: 125200 0 0 0 0 0 0 0 0 0 PRESSAVG: 125200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125200 0 0 0 0 0 0 0 0 0 ENERGY: 125200 2893.1975 3227.4304 3266.2603 296.7500 -41.0644 -767.5534 0.0000 9555.2918 4387.3059 22817.6179 300.5026 18430.3120 22855.4028 299.8447 PRESSURE: 125300 0 0 0 0 0 0 0 0 0 GPRESSURE: 125300 0 0 0 0 0 0 0 0 0 PRESSAVG: 125300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125300 0 0 0 0 0 0 0 0 0 ENERGY: 125300 2817.5542 3364.0547 3252.6153 303.1246 -41.3519 -777.8655 0.0000 9553.5450 4447.7308 22919.4071 304.6413 18471.6763 22958.7121 302.3398 PRESSURE: 125400 0 0 0 0 0 0 0 0 0 GPRESSURE: 125400 0 0 0 0 0 0 0 0 0 PRESSAVG: 125400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125400 0 0 0 0 0 0 0 0 0 ENERGY: 125400 2837.9201 3335.2697 3278.7244 308.5217 -41.0419 -808.3042 0.0000 9554.0943 4402.1266 22867.3108 301.5177 18465.1842 22913.1898 303.0984 PRESSURE: 125500 0 0 0 0 0 0 0 0 0 GPRESSURE: 125500 0 0 0 0 0 0 0 0 0 PRESSAVG: 125500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125500 0 0 0 0 0 0 0 0 0 ENERGY: 125500 2819.1571 3282.2782 3268.5414 307.4855 -41.6540 -812.5604 0.0000 9543.0089 4471.2133 22837.4699 306.2497 18366.2566 22881.5373 302.0813 PRESSURE: 125600 0 0 0 0 0 0 0 0 0 GPRESSURE: 125600 0 0 0 0 0 0 0 0 0 PRESSAVG: 125600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125600 0 0 0 0 0 0 0 0 0 ENERGY: 125600 2869.8601 3365.3157 3270.7685 316.4740 -42.1844 -816.9661 0.0000 9542.8807 4408.8837 22915.0323 301.9806 18506.1487 22958.3210 302.7308 PRESSURE: 125700 0 0 0 0 0 0 0 0 0 GPRESSURE: 125700 0 0 0 0 0 0 0 0 0 PRESSAVG: 125700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125700 0 0 0 0 0 0 0 0 0 ENERGY: 125700 2913.6898 3229.8588 3294.2032 312.7289 -40.6577 -754.9595 0.0000 9542.8416 4425.5105 22923.2157 303.1194 18497.7052 22961.4580 303.3293 PRESSURE: 125800 0 0 0 0 0 0 0 0 0 GPRESSURE: 125800 0 0 0 0 0 0 0 0 0 PRESSAVG: 125800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125800 0 0 0 0 0 0 0 0 0 ENERGY: 125800 2919.5794 3387.3787 3267.9000 302.4448 -41.4285 -863.7317 0.0000 9541.4719 4398.2338 22911.8485 301.2511 18513.6147 22951.4846 305.2458 PRESSURE: 125900 0 0 0 0 0 0 0 0 0 GPRESSURE: 125900 0 0 0 0 0 0 0 0 0 PRESSAVG: 125900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125900 0 0 0 0 0 0 0 0 0 ENERGY: 125900 2824.5188 3332.1900 3223.2747 325.7434 -41.6800 -789.8709 0.0000 9515.5527 4464.2794 22854.0080 305.7748 18389.7286 22900.3433 303.9462 PRESSURE: 126000 0 0 0 0 0 0 0 0 0 GPRESSURE: 126000 0 0 0 0 0 0 0 0 0 PRESSAVG: 126000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126000 0 0 0 0 0 0 0 0 0 TIMING: 126000 CPU: 1900.59, 0.0147276/step Wall: 1912.52, 0.0148219/step, 0.312906 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 2843.7982 3234.6831 3306.5516 316.0586 -41.3968 -778.4625 0.0000 9530.7782 4435.6729 22847.6832 303.8155 18412.0103 22886.8033 301.6063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126100 0 0 0 0 0 0 0 0 0 GPRESSURE: 126100 0 0 0 0 0 0 0 0 0 PRESSAVG: 126100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126100 0 0 0 0 0 0 0 0 0 ENERGY: 126100 2781.2703 3287.0423 3275.7894 303.8508 -42.7242 -742.1480 0.0000 9566.0689 4421.7151 22850.8646 302.8594 18429.1495 22891.5708 302.2020 PRESSURE: 126200 0 0 0 0 0 0 0 0 0 GPRESSURE: 126200 0 0 0 0 0 0 0 0 0 PRESSAVG: 126200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126200 0 0 0 0 0 0 0 0 0 ENERGY: 126200 2801.9454 3227.0253 3271.9157 309.1501 -41.9707 -751.7894 0.0000 9572.5917 4437.6097 22826.4777 303.9481 18388.8680 22870.1489 301.1798 PRESSURE: 126300 0 0 0 0 0 0 0 0 0 GPRESSURE: 126300 0 0 0 0 0 0 0 0 0 PRESSAVG: 126300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126300 0 0 0 0 0 0 0 0 0 ENERGY: 126300 2851.2509 3277.5441 3244.7541 338.1999 -41.1205 -773.8669 0.0000 9581.6435 4365.9649 22844.3701 299.0409 18478.4052 22890.6350 300.3187 PRESSURE: 126400 0 0 0 0 0 0 0 0 0 GPRESSURE: 126400 0 0 0 0 0 0 0 0 0 PRESSAVG: 126400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126400 0 0 0 0 0 0 0 0 0 ENERGY: 126400 2877.3240 3283.2983 3233.6550 307.3371 -40.0591 -816.3694 0.0000 9587.6750 4366.9919 22799.8529 299.1112 18432.8610 22842.3452 302.5826 PRESSURE: 126500 0 0 0 0 0 0 0 0 0 GPRESSURE: 126500 0 0 0 0 0 0 0 0 0 PRESSAVG: 126500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126500 0 0 0 0 0 0 0 0 0 ENERGY: 126500 2811.7428 3261.8459 3307.1642 299.2081 -40.6993 -812.9654 0.0000 9591.6833 4382.6981 22800.6778 300.1870 18417.9796 22840.8159 299.3087 PRESSURE: 126600 0 0 0 0 0 0 0 0 0 GPRESSURE: 126600 0 0 0 0 0 0 0 0 0 PRESSAVG: 126600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126600 0 0 0 0 0 0 0 0 0 ENERGY: 126600 2858.0455 3269.0409 3309.8837 306.2290 -39.6338 -781.7769 0.0000 9550.3630 4349.1433 22821.2946 297.8887 18472.1514 22854.5489 299.7099 PRESSURE: 126700 0 0 0 0 0 0 0 0 0 GPRESSURE: 126700 0 0 0 0 0 0 0 0 0 PRESSAVG: 126700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126700 0 0 0 0 0 0 0 0 0 ENERGY: 126700 2900.6724 3261.5027 3306.1300 289.6137 -39.3781 -782.4251 0.0000 9552.7384 4280.5452 22769.3993 293.1902 18488.8540 22812.3896 299.2432 PRESSURE: 126800 0 0 0 0 0 0 0 0 0 GPRESSURE: 126800 0 0 0 0 0 0 0 0 0 PRESSAVG: 126800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126800 0 0 0 0 0 0 0 0 0 ENERGY: 126800 2869.0739 3293.0349 3260.7844 306.4092 -39.8927 -803.6127 0.0000 9561.7134 4314.7215 22762.2321 295.5311 18447.5106 22798.3911 299.3063 PRESSURE: 126900 0 0 0 0 0 0 0 0 0 GPRESSURE: 126900 0 0 0 0 0 0 0 0 0 PRESSAVG: 126900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126900 0 0 0 0 0 0 0 0 0 ENERGY: 126900 2850.3074 3293.2365 3253.6134 281.5835 -40.4420 -801.9325 0.0000 9586.2068 4320.1244 22742.6974 295.9011 18422.5730 22779.9436 298.7697 PRESSURE: 127000 0 0 0 0 0 0 0 0 0 GPRESSURE: 127000 0 0 0 0 0 0 0 0 0 PRESSAVG: 127000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127000 0 0 0 0 0 0 0 0 0 TIMING: 127000 CPU: 1915.3, 0.0147096/step Wall: 1927.32, 0.0148042/step, 0.308422 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 2846.1322 3232.3836 3274.3922 316.3710 -39.3337 -759.8505 0.0000 9588.1908 4263.1577 22721.4433 291.9993 18458.2856 22753.4897 296.6189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127100 0 0 0 0 0 0 0 0 0 GPRESSURE: 127100 0 0 0 0 0 0 0 0 0 PRESSAVG: 127100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127100 0 0 0 0 0 0 0 0 0 ENERGY: 127100 2898.6551 3252.4515 3255.3233 306.5757 -36.9291 -800.8479 0.0000 9600.0818 4283.5861 22758.8965 293.3985 18475.3103 22790.2262 297.8290 PRESSURE: 127200 0 0 0 0 0 0 0 0 0 GPRESSURE: 127200 0 0 0 0 0 0 0 0 0 PRESSAVG: 127200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127200 0 0 0 0 0 0 0 0 0 ENERGY: 127200 2885.9671 3243.0898 3290.7642 306.6156 -40.0746 -837.3327 0.0000 9598.2524 4409.6216 22856.9035 302.0311 18447.2820 22897.1260 299.7042 PRESSURE: 127300 0 0 0 0 0 0 0 0 0 GPRESSURE: 127300 0 0 0 0 0 0 0 0 0 PRESSAVG: 127300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127300 0 0 0 0 0 0 0 0 0 ENERGY: 127300 2890.9715 3265.9421 3286.2568 316.6391 -40.4703 -811.5645 0.0000 9573.6304 4326.3328 22807.7379 296.3264 18481.4050 22848.3162 300.1690 PRESSURE: 127400 0 0 0 0 0 0 0 0 0 GPRESSURE: 127400 0 0 0 0 0 0 0 0 0 PRESSAVG: 127400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127400 0 0 0 0 0 0 0 0 0 ENERGY: 127400 2802.7024 3272.3795 3249.6470 306.7348 -38.5116 -772.5627 0.0000 9538.8971 4409.9565 22769.2430 302.0540 18359.2865 22811.1602 300.0357 PRESSURE: 127500 0 0 0 0 0 0 0 0 0 GPRESSURE: 127500 0 0 0 0 0 0 0 0 0 PRESSAVG: 127500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127500 0 0 0 0 0 0 0 0 0 ENERGY: 127500 2837.7459 3250.6931 3273.9749 298.5165 -38.7936 -758.6509 0.0000 9541.7575 4343.2136 22748.4571 297.4826 18405.2434 22789.7946 298.7906 PRESSURE: 127600 0 0 0 0 0 0 0 0 0 GPRESSURE: 127600 0 0 0 0 0 0 0 0 0 PRESSAVG: 127600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127600 0 0 0 0 0 0 0 0 0 ENERGY: 127600 2865.8709 3318.7751 3261.8740 312.3919 -39.1146 -802.6763 0.0000 9518.1436 4351.7703 22787.0348 298.0687 18435.2646 22821.8608 300.1927 PRESSURE: 127700 0 0 0 0 0 0 0 0 0 GPRESSURE: 127700 0 0 0 0 0 0 0 0 0 PRESSAVG: 127700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127700 0 0 0 0 0 0 0 0 0 ENERGY: 127700 2810.5016 3394.8526 3232.6804 292.0209 -40.2501 -813.2679 0.0000 9525.5069 4353.9903 22756.0347 298.2207 18402.0444 22798.5652 298.3881 PRESSURE: 127800 0 0 0 0 0 0 0 0 0 GPRESSURE: 127800 0 0 0 0 0 0 0 0 0 PRESSAVG: 127800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127800 0 0 0 0 0 0 0 0 0 ENERGY: 127800 2777.4990 3317.0984 3264.1947 310.2137 -40.1129 -779.9654 0.0000 9531.1296 4368.6793 22748.7364 299.2268 18380.0571 22789.2504 298.9201 PRESSURE: 127900 0 0 0 0 0 0 0 0 0 GPRESSURE: 127900 0 0 0 0 0 0 0 0 0 PRESSAVG: 127900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127900 0 0 0 0 0 0 0 0 0 ENERGY: 127900 2831.7958 3293.7301 3276.0165 293.3742 -39.9602 -791.1378 0.0000 9539.4381 4295.1587 22698.4155 294.1911 18403.2568 22737.1719 297.5302 PRESSURE: 128000 0 0 0 0 0 0 0 0 0 GPRESSURE: 128000 0 0 0 0 0 0 0 0 0 PRESSAVG: 128000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128000 0 0 0 0 0 0 0 0 0 TIMING: 128000 CPU: 1930.03, 0.0147307/step Wall: 1942.14, 0.0148227/step, 0.30469 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 2805.5142 3325.1784 3247.8528 333.5636 -40.3106 -846.1796 0.0000 9557.7020 4373.7930 22757.1138 299.5771 18383.3208 22801.4816 298.3555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128100 0 0 0 0 0 0 0 0 0 GPRESSURE: 128100 0 0 0 0 0 0 0 0 0 PRESSAVG: 128100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128100 0 0 0 0 0 0 0 0 0 ENERGY: 128100 2822.5046 3264.9775 3271.5590 320.6716 -40.9406 -816.1252 0.0000 9552.1924 4324.6113 22699.4506 296.2084 18374.8392 22740.1930 298.3449 PRESSURE: 128200 0 0 0 0 0 0 0 0 0 GPRESSURE: 128200 0 0 0 0 0 0 0 0 0 PRESSAVG: 128200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128200 0 0 0 0 0 0 0 0 0 ENERGY: 128200 2838.0955 3213.1374 3260.5784 313.7039 -39.1253 -751.6283 0.0000 9556.3978 4351.4400 22742.5994 298.0460 18391.1594 22781.7663 297.0931 LDB: ============= START OF LOAD BALANCING ============== 1946.78 LDB: ============== END OF LOAD BALANCING =============== 1946.78 LDB: =============== DONE WITH MIGRATION ================ 1946.78 PRESSURE: 128300 0 0 0 0 0 0 0 0 0 GPRESSURE: 128300 0 0 0 0 0 0 0 0 0 PRESSAVG: 128300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128300 0 0 0 0 0 0 0 0 0 ENERGY: 128300 2858.0846 3240.5163 3264.0759 298.3579 -40.6939 -797.4019 0.0000 9555.8846 4353.0231 22731.8467 298.1545 18378.8236 22772.8280 297.1153 LDB: ============= START OF LOAD BALANCING ============== 1948.29 LDB: ============== END OF LOAD BALANCING =============== 1948.29 LDB: =============== DONE WITH MIGRATION ================ 1948.29 PRESSURE: 128400 0 0 0 0 0 0 0 0 0 GPRESSURE: 128400 0 0 0 0 0 0 0 0 0 PRESSAVG: 128400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128400 0 0 0 0 0 0 0 0 0 ENERGY: 128400 2898.8599 3259.3196 3264.4364 305.6806 -38.9542 -861.9842 0.0000 9584.9814 4385.1591 22797.4987 300.3556 18412.3395 22837.2796 298.2031 PRESSURE: 128500 0 0 0 0 0 0 0 0 0 GPRESSURE: 128500 0 0 0 0 0 0 0 0 0 PRESSAVG: 128500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128500 0 0 0 0 0 0 0 0 0 ENERGY: 128500 2804.3744 3280.5227 3264.7507 316.7924 -39.0611 -772.5266 0.0000 9583.5552 4368.1474 22806.5553 299.1904 18438.4079 22837.3683 298.5595 PRESSURE: 128600 0 0 0 0 0 0 0 0 0 GPRESSURE: 128600 0 0 0 0 0 0 0 0 0 PRESSAVG: 128600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128600 0 0 0 0 0 0 0 0 0 ENERGY: 128600 2797.8352 3266.8045 3248.6288 321.1824 -39.3013 -815.3646 0.0000 9581.9745 4409.3044 22771.0639 302.0094 18361.7595 22811.6255 299.1766 PRESSURE: 128700 0 0 0 0 0 0 0 0 0 GPRESSURE: 128700 0 0 0 0 0 0 0 0 0 PRESSAVG: 128700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128700 0 0 0 0 0 0 0 0 0 ENERGY: 128700 2814.1941 3252.3370 3253.8288 298.4805 -40.0784 -795.7594 0.0000 9596.5529 4451.1680 22830.7235 304.8768 18379.5555 22870.4433 299.8825 PRESSURE: 128800 0 0 0 0 0 0 0 0 0 GPRESSURE: 128800 0 0 0 0 0 0 0 0 0 PRESSAVG: 128800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128800 0 0 0 0 0 0 0 0 0 ENERGY: 128800 2883.8758 3302.8989 3256.1274 290.9464 -40.2367 -808.5617 0.0000 9597.0525 4335.2222 22817.3249 296.9352 18482.1027 22856.7597 301.0082 PRESSURE: 128900 0 0 0 0 0 0 0 0 0 GPRESSURE: 128900 0 0 0 0 0 0 0 0 0 PRESSAVG: 128900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128900 0 0 0 0 0 0 0 0 0 ENERGY: 128900 2844.3400 3302.2896 3259.9079 308.8482 -39.9798 -825.7641 0.0000 9590.0642 4391.5976 22831.3037 300.7966 18439.7061 22877.4768 301.2190 PRESSURE: 129000 0 0 0 0 0 0 0 0 0 GPRESSURE: 129000 0 0 0 0 0 0 0 0 0 PRESSAVG: 129000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129000 0 0 0 0 0 0 0 0 0 TIMING: 129000 CPU: 1944.81, 0.0147832/step Wall: 1957.02, 0.0148751/step, 0.301633 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 2868.9250 3286.6682 3271.4518 291.3816 -40.1052 -813.7786 0.0000 9558.4732 4413.5711 22836.5872 302.3016 18423.0161 22881.4282 301.0285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 129100 0 0 0 0 0 0 0 0 0 GPRESSURE: 129100 0 0 0 0 0 0 0 0 0 PRESSAVG: 129100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129100 0 0 0 0 0 0 0 0 0 ENERGY: 129100 2864.3974 3319.1236 3264.9212 298.0900 -39.4023 -786.1710 0.0000 9533.9990 4392.3886 22847.3465 300.8508 18454.9579 22890.0990 301.0017 PRESSURE: 129200 0 0 0 0 0 0 0 0 0 GPRESSURE: 129200 0 0 0 0 0 0 0 0 0 PRESSAVG: 129200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129200 0 0 0 0 0 0 0 0 0 ENERGY: 129200 2866.4964 3284.5117 3267.2419 298.7753 -39.0679 -744.0078 0.0000 9525.5306 4382.6283 22842.1085 300.1822 18459.4802 22879.0506 301.8089 PRESSURE: 129300 0 0 0 0 0 0 0 0 0 GPRESSURE: 129300 0 0 0 0 0 0 0 0 0 PRESSAVG: 129300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129300 0 0 0 0 0 0 0 0 0 ENERGY: 129300 2888.2528 3327.9991 3235.7109 318.4935 -39.2311 -791.5772 0.0000 9525.7342 4373.3374 22838.7196 299.5459 18465.3821 22878.0324 301.4067 PRESSURE: 129400 0 0 0 0 0 0 0 0 0 GPRESSURE: 129400 0 0 0 0 0 0 0 0 0 PRESSAVG: 129400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129400 0 0 0 0 0 0 0 0 0 ENERGY: 129400 2849.1833 3354.5552 3276.6634 303.0813 -38.6999 -800.0338 0.0000 9550.5681 4354.8992 22850.2167 298.2830 18495.3176 22892.2911 301.5456 PRESSURE: 129500 0 0 0 0 0 0 0 0 0 GPRESSURE: 129500 0 0 0 0 0 0 0 0 0 PRESSAVG: 129500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129500 0 0 0 0 0 0 0 0 0 ENERGY: 129500 2836.9294 3322.0644 3269.6376 309.5828 -39.2979 -768.6665 0.0000 9558.3120 4368.4847 22857.0465 299.2135 18488.5618 22894.2517 301.9471 PRESSURE: 129600 0 0 0 0 0 0 0 0 0 GPRESSURE: 129600 0 0 0 0 0 0 0 0 0 PRESSAVG: 129600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129600 0 0 0 0 0 0 0 0 0 ENERGY: 129600 2871.2771 3352.0167 3232.3595 284.7393 -37.5143 -758.7610 0.0000 9574.5958 4348.3077 22867.0209 297.8315 18518.7132 22905.6760 301.8206 PRESSURE: 129700 0 0 0 0 0 0 0 0 0 GPRESSURE: 129700 0 0 0 0 0 0 0 0 0 PRESSAVG: 129700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129700 0 0 0 0 0 0 0 0 0 ENERGY: 129700 2849.6801 3273.7167 3249.1308 328.1755 -39.2957 -767.6088 0.0000 9565.1402 4375.3409 22834.2796 299.6831 18458.9387 22873.6717 300.1210 PRESSURE: 129800 0 0 0 0 0 0 0 0 0 GPRESSURE: 129800 0 0 0 0 0 0 0 0 0 PRESSAVG: 129800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129800 0 0 0 0 0 0 0 0 0 ENERGY: 129800 2828.2301 3334.6577 3264.4549 306.3989 -39.0225 -802.0581 0.0000 9555.6135 4345.2284 22793.5029 297.6206 18448.2746 22834.6656 300.3890 PRESSURE: 129900 0 0 0 0 0 0 0 0 0 GPRESSURE: 129900 0 0 0 0 0 0 0 0 0 PRESSAVG: 129900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129900 0 0 0 0 0 0 0 0 0 ENERGY: 129900 2816.7977 3354.4949 3268.1596 292.3460 -39.0746 -806.5161 0.0000 9549.7158 4375.5582 22811.4815 299.6980 18435.9233 22849.6274 300.9966 PRESSURE: 130000 0 0 0 0 0 0 0 0 0 GPRESSURE: 130000 0 0 0 0 0 0 0 0 0 PRESSAVG: 130000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130000 0 0 0 0 0 0 0 0 0 TIMING: 130000 CPU: 1959.5, 0.0146902/step Wall: 1971.8, 0.014781/step, 0.29562 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 2834.4761 3305.7031 3284.9274 321.7388 -39.4149 -829.9756 0.0000 9560.1397 4414.2236 22851.8182 302.3463 18437.5946 22895.9593 300.4869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130100 0 0 0 0 0 0 0 0 0 GPRESSURE: 130100 0 0 0 0 0 0 0 0 0 PRESSAVG: 130100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130100 0 0 0 0 0 0 0 0 0 ENERGY: 130100 2837.1365 3264.9581 3321.5893 305.2532 -41.3936 -818.6677 0.0000 9551.8740 4371.0573 22791.8072 299.3897 18420.7498 22834.0432 300.8172 PRESSURE: 130200 0 0 0 0 0 0 0 0 0 GPRESSURE: 130200 0 0 0 0 0 0 0 0 0 PRESSAVG: 130200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130200 0 0 0 0 0 0 0 0 0 ENERGY: 130200 2887.9625 3274.4198 3297.0601 302.7931 -42.1425 -861.6938 0.0000 9539.9621 4389.6159 22787.9771 300.6608 18398.3612 22836.3645 300.2154 PRESSURE: 130300 0 0 0 0 0 0 0 0 0 GPRESSURE: 130300 0 0 0 0 0 0 0 0 0 PRESSAVG: 130300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130300 0 0 0 0 0 0 0 0 0 ENERGY: 130300 2784.0805 3303.5805 3296.7033 316.8033 -41.2167 -813.4044 0.0000 9564.4105 4411.1346 22822.0916 302.1347 18410.9570 22859.9869 300.7381 PRESSURE: 130400 0 0 0 0 0 0 0 0 0 GPRESSURE: 130400 0 0 0 0 0 0 0 0 0 PRESSAVG: 130400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130400 0 0 0 0 0 0 0 0 0 ENERGY: 130400 2816.0467 3311.9952 3259.0671 299.1067 -40.3459 -811.1054 0.0000 9566.6032 4390.5448 22791.9124 300.7245 18401.3676 22833.1357 301.0862 PRESSURE: 130500 0 0 0 0 0 0 0 0 0 GPRESSURE: 130500 0 0 0 0 0 0 0 0 0 PRESSAVG: 130500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130500 0 0 0 0 0 0 0 0 0 ENERGY: 130500 2852.8610 3355.6443 3228.8127 326.3565 -40.3636 -804.3564 0.0000 9560.9062 4356.4602 22836.3209 298.3899 18479.8607 22879.7107 299.4757 PRESSURE: 130600 0 0 0 0 0 0 0 0 0 GPRESSURE: 130600 0 0 0 0 0 0 0 0 0 PRESSAVG: 130600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130600 0 0 0 0 0 0 0 0 0 ENERGY: 130600 2819.8808 3248.2776 3286.3876 312.7679 -40.0081 -784.3851 0.0000 9565.9315 4400.5292 22809.3814 301.4083 18408.8522 22849.0136 302.7787 PRESSURE: 130700 0 0 0 0 0 0 0 0 0 GPRESSURE: 130700 0 0 0 0 0 0 0 0 0 PRESSAVG: 130700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130700 0 0 0 0 0 0 0 0 0 ENERGY: 130700 2868.5103 3260.6034 3274.2404 310.0191 -39.2017 -777.8218 0.0000 9553.9579 4408.8313 22859.1390 301.9770 18450.3077 22903.7345 300.6411 PRESSURE: 130800 0 0 0 0 0 0 0 0 0 GPRESSURE: 130800 0 0 0 0 0 0 0 0 0 PRESSAVG: 130800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130800 0 0 0 0 0 0 0 0 0 ENERGY: 130800 2883.7383 3305.6931 3263.8954 318.2937 -41.5143 -849.9578 0.0000 9573.0228 4455.3039 22908.4751 305.1601 18453.1713 22953.8854 303.1343 PRESSURE: 130900 0 0 0 0 0 0 0 0 0 GPRESSURE: 130900 0 0 0 0 0 0 0 0 0 PRESSAVG: 130900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130900 0 0 0 0 0 0 0 0 0 ENERGY: 130900 2896.0546 3287.3538 3297.3353 295.5078 -42.2969 -792.1094 0.0000 9569.2626 4383.8664 22894.9743 300.2670 18511.1079 22935.7931 302.7974 PRESSURE: 131000 0 0 0 0 0 0 0 0 0 GPRESSURE: 131000 0 0 0 0 0 0 0 0 0 PRESSAVG: 131000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131000 0 0 0 0 0 0 0 0 0 TIMING: 131000 CPU: 1974.18, 0.0146777/step Wall: 1986.57, 0.0147691/step, 0.29128 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 2849.7630 3334.4166 3277.4583 312.6949 -40.9590 -843.0682 0.0000 9563.6548 4389.5485 22843.5090 300.6562 18453.9605 22885.4297 301.3435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131100 0 0 0 0 0 0 0 0 0 GPRESSURE: 131100 0 0 0 0 0 0 0 0 0 PRESSAVG: 131100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131100 0 0 0 0 0 0 0 0 0 ENERGY: 131100 2865.9898 3332.7575 3279.5015 301.4490 -40.9220 -809.6395 0.0000 9577.5885 4413.4772 22920.2020 302.2952 18506.7248 22956.8649 302.7239 PRESSURE: 131200 0 0 0 0 0 0 0 0 0 GPRESSURE: 131200 0 0 0 0 0 0 0 0 0 PRESSAVG: 131200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131200 0 0 0 0 0 0 0 0 0 ENERGY: 131200 2909.1834 3220.1413 3265.6082 295.5499 -42.0049 -811.2457 0.0000 9585.5006 4404.3647 22827.0974 301.6710 18422.7328 22868.9741 302.2627 PRESSURE: 131300 0 0 0 0 0 0 0 0 0 GPRESSURE: 131300 0 0 0 0 0 0 0 0 0 PRESSAVG: 131300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131300 0 0 0 0 0 0 0 0 0 ENERGY: 131300 2878.7692 3325.7713 3273.0241 299.9827 -40.5570 -845.3710 0.0000 9587.4232 4335.1018 22814.1443 296.9270 18479.0425 22852.9446 299.4260 PRESSURE: 131400 0 0 0 0 0 0 0 0 0 GPRESSURE: 131400 0 0 0 0 0 0 0 0 0 PRESSAVG: 131400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131400 0 0 0 0 0 0 0 0 0 ENERGY: 131400 2860.8262 3289.2116 3295.3676 310.4990 -40.9713 -819.8775 0.0000 9598.7386 4368.5932 22862.3873 299.2209 18493.7941 22902.4973 301.0478 PRESSURE: 131500 0 0 0 0 0 0 0 0 0 GPRESSURE: 131500 0 0 0 0 0 0 0 0 0 PRESSAVG: 131500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131500 0 0 0 0 0 0 0 0 0 ENERGY: 131500 2862.6071 3260.6002 3285.7135 304.2075 -39.3109 -827.0320 0.0000 9616.7629 4398.8143 22862.3626 301.2909 18463.5482 22904.4221 301.0149 PRESSURE: 131600 0 0 0 0 0 0 0 0 0 GPRESSURE: 131600 0 0 0 0 0 0 0 0 0 PRESSAVG: 131600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131600 0 0 0 0 0 0 0 0 0 ENERGY: 131600 2856.8551 3380.3385 3243.9735 289.8573 -39.1326 -853.8965 0.0000 9585.1662 4408.0956 22871.2570 301.9266 18463.1614 22915.3031 301.2673 PRESSURE: 131700 0 0 0 0 0 0 0 0 0 GPRESSURE: 131700 0 0 0 0 0 0 0 0 0 PRESSAVG: 131700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131700 0 0 0 0 0 0 0 0 0 ENERGY: 131700 2867.7150 3221.5656 3302.6184 303.7684 -40.9287 -806.1565 0.0000 9558.8385 4378.5306 22785.9513 299.9016 18407.4207 22826.8337 299.5569 PRESSURE: 131800 0 0 0 0 0 0 0 0 0 GPRESSURE: 131800 0 0 0 0 0 0 0 0 0 PRESSAVG: 131800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131800 0 0 0 0 0 0 0 0 0 ENERGY: 131800 2817.1415 3288.2029 3291.3013 314.9335 -40.0003 -813.2124 0.0000 9539.2710 4394.3597 22791.9973 300.9858 18397.6376 22833.4183 299.2405 PRESSURE: 131900 0 0 0 0 0 0 0 0 0 GPRESSURE: 131900 0 0 0 0 0 0 0 0 0 PRESSAVG: 131900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131900 0 0 0 0 0 0 0 0 0 ENERGY: 131900 2909.7407 3269.4096 3324.5249 311.8584 -39.6795 -872.6556 0.0000 9537.9981 4279.7411 22720.9375 293.1351 18441.1965 22764.0758 297.6864 PRESSURE: 132000 0 0 0 0 0 0 0 0 0 GPRESSURE: 132000 0 0 0 0 0 0 0 0 0 PRESSAVG: 132000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132000 0 0 0 0 0 0 0 0 0 TIMING: 132000 CPU: 1988.74, 0.0145636/step Wall: 2001.22, 0.0146536/step, 0.284931 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 2834.6774 3330.5838 3282.0916 295.0996 -40.1601 -808.5299 0.0000 9523.3246 4271.4424 22688.5294 292.5667 18417.0870 22728.7395 297.4076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 132100 0 0 0 0 0 0 0 0 0 GPRESSURE: 132100 0 0 0 0 0 0 0 0 0 PRESSAVG: 132100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132100 0 0 0 0 0 0 0 0 0 ENERGY: 132100 2757.0160 3231.1788 3264.2669 300.0241 -41.3302 -734.1969 0.0000 9535.8491 4423.3224 22736.1302 302.9695 18312.8078 22775.6411 297.8433 PRESSURE: 132200 0 0 0 0 0 0 0 0 0 GPRESSURE: 132200 0 0 0 0 0 0 0 0 0 PRESSAVG: 132200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132200 0 0 0 0 0 0 0 0 0 ENERGY: 132200 2832.9193 3252.3032 3278.7571 289.7929 -39.2732 -815.7993 0.0000 9571.3640 4379.7656 22749.8295 299.9862 18370.0639 22791.3522 299.3127 LDB: ============= START OF LOAD BALANCING ============== 2005.82 LDB: ============== END OF LOAD BALANCING =============== 2005.82 LDB: =============== DONE WITH MIGRATION ================ 2005.82 PRESSURE: 132300 0 0 0 0 0 0 0 0 0 GPRESSURE: 132300 0 0 0 0 0 0 0 0 0 PRESSAVG: 132300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132300 0 0 0 0 0 0 0 0 0 ENERGY: 132300 2899.1238 3231.7540 3318.2998 309.7779 -37.4308 -841.6295 0.0000 9577.1818 4290.9031 22747.9801 293.8996 18457.0770 22788.8868 298.2455 LDB: ============= START OF LOAD BALANCING ============== 2007.3 LDB: ============== END OF LOAD BALANCING =============== 2007.3 LDB: =============== DONE WITH MIGRATION ================ 2007.3 PRESSURE: 132400 0 0 0 0 0 0 0 0 0 GPRESSURE: 132400 0 0 0 0 0 0 0 0 0 PRESSAVG: 132400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132400 0 0 0 0 0 0 0 0 0 ENERGY: 132400 2908.1314 3249.2387 3309.9221 303.9900 -40.3648 -836.6708 0.0000 9562.5289 4370.9713 22827.7468 299.3838 18456.7755 22871.8472 299.4264 PRESSURE: 132500 0 0 0 0 0 0 0 0 0 GPRESSURE: 132500 0 0 0 0 0 0 0 0 0 PRESSAVG: 132500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132500 0 0 0 0 0 0 0 0 0 ENERGY: 132500 2877.9675 3230.3208 3308.7906 323.6433 -40.6939 -793.0152 0.0000 9559.2080 4396.9267 22863.1479 301.1616 18466.2212 22896.6691 300.6114 PRESSURE: 132600 0 0 0 0 0 0 0 0 0 GPRESSURE: 132600 0 0 0 0 0 0 0 0 0 PRESSAVG: 132600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132600 0 0 0 0 0 0 0 0 0 ENERGY: 132600 2807.3158 3305.2418 3322.4055 324.6905 -41.8701 -821.6475 0.0000 9546.6392 4407.6839 22850.4592 301.8984 18442.7753 22884.2825 301.9826 PRESSURE: 132700 0 0 0 0 0 0 0 0 0 GPRESSURE: 132700 0 0 0 0 0 0 0 0 0 PRESSAVG: 132700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132700 0 0 0 0 0 0 0 0 0 ENERGY: 132700 2820.8295 3355.1356 3313.0951 312.5466 -40.4971 -821.2906 0.0000 9535.6292 4340.6498 22816.0982 297.3070 18475.4483 22854.6071 301.4697 PRESSURE: 132800 0 0 0 0 0 0 0 0 0 GPRESSURE: 132800 0 0 0 0 0 0 0 0 0 PRESSAVG: 132800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132800 0 0 0 0 0 0 0 0 0 ENERGY: 132800 2890.5848 3307.2335 3299.4868 309.8542 -41.4351 -791.1462 0.0000 9539.4850 4317.2666 22831.3297 295.7054 18514.0630 22874.3221 300.1463 PRESSURE: 132900 0 0 0 0 0 0 0 0 0 GPRESSURE: 132900 0 0 0 0 0 0 0 0 0 PRESSAVG: 132900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132900 0 0 0 0 0 0 0 0 0 ENERGY: 132900 2850.4454 3271.2684 3265.1345 301.0817 -40.2402 -796.9886 0.0000 9535.7588 4407.6276 22794.0876 301.8945 18386.4600 22839.7936 299.1263 PRESSURE: 133000 0 0 0 0 0 0 0 0 0 GPRESSURE: 133000 0 0 0 0 0 0 0 0 0 PRESSAVG: 133000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133000 0 0 0 0 0 0 0 0 0 TIMING: 133000 CPU: 2003.58, 0.0148335/step Wall: 2016.15, 0.0149264/step, 0.28609 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 2824.2339 3321.6188 3287.2605 324.2795 -40.1721 -795.3790 0.0000 9547.0837 4323.9907 22792.9159 296.1659 18468.9252 22833.3776 298.6685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133100 0 0 0 0 0 0 0 0 0 GPRESSURE: 133100 0 0 0 0 0 0 0 0 0 PRESSAVG: 133100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133100 0 0 0 0 0 0 0 0 0 ENERGY: 133100 2850.0278 3344.3853 3265.0862 318.0678 -41.3408 -827.7665 0.0000 9557.4569 4325.5156 22791.4323 296.2704 18465.9168 22828.3599 299.2299 PRESSURE: 133200 0 0 0 0 0 0 0 0 0 GPRESSURE: 133200 0 0 0 0 0 0 0 0 0 PRESSAVG: 133200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133200 0 0 0 0 0 0 0 0 0 ENERGY: 133200 2745.0795 3253.7536 3281.4609 302.8117 -39.1069 -756.8835 0.0000 9562.6351 4407.2620 22757.0125 301.8695 18349.7505 22799.7255 298.9806 PRESSURE: 133300 0 0 0 0 0 0 0 0 0 GPRESSURE: 133300 0 0 0 0 0 0 0 0 0 PRESSAVG: 133300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133300 0 0 0 0 0 0 0 0 0 ENERGY: 133300 2805.6397 3340.5672 3269.6264 295.5030 -39.8850 -857.2492 0.0000 9577.0833 4290.3222 22681.6076 293.8599 18391.2854 22722.5289 296.8839 PRESSURE: 133400 0 0 0 0 0 0 0 0 0 GPRESSURE: 133400 0 0 0 0 0 0 0 0 0 PRESSAVG: 133400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133400 0 0 0 0 0 0 0 0 0 ENERGY: 133400 2852.8090 3240.6832 3271.0589 305.4510 -40.6673 -802.5943 0.0000 9577.2596 4286.3959 22690.3961 293.5909 18404.0001 22726.5082 295.5609 PRESSURE: 133500 0 0 0 0 0 0 0 0 0 GPRESSURE: 133500 0 0 0 0 0 0 0 0 0 PRESSAVG: 133500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133500 0 0 0 0 0 0 0 0 0 ENERGY: 133500 2769.6646 3261.1564 3289.7360 306.5877 -40.0333 -739.9578 0.0000 9571.1593 4303.0901 22721.4029 294.7344 18418.3128 22757.2127 294.9705 PRESSURE: 133600 0 0 0 0 0 0 0 0 0 GPRESSURE: 133600 0 0 0 0 0 0 0 0 0 PRESSAVG: 133600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133600 0 0 0 0 0 0 0 0 0 ENERGY: 133600 2858.8342 3308.0635 3276.2671 295.1028 -41.5204 -851.6047 0.0000 9578.7000 4260.9003 22684.7428 291.8446 18423.8425 22724.4892 296.4159 PRESSURE: 133700 0 0 0 0 0 0 0 0 0 GPRESSURE: 133700 0 0 0 0 0 0 0 0 0 PRESSAVG: 133700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133700 0 0 0 0 0 0 0 0 0 ENERGY: 133700 2898.9248 3303.1891 3247.9195 292.4149 -39.8066 -894.7364 0.0000 9583.5411 4320.5356 22711.9819 295.9293 18391.4463 22756.8454 297.2754 PRESSURE: 133800 0 0 0 0 0 0 0 0 0 GPRESSURE: 133800 0 0 0 0 0 0 0 0 0 PRESSAVG: 133800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133800 0 0 0 0 0 0 0 0 0 ENERGY: 133800 2857.9380 3199.1658 3260.0560 307.6500 -37.8368 -765.3696 0.0000 9534.7684 4338.3869 22694.7586 297.1520 18356.3717 22736.7745 297.2903 PRESSURE: 133900 0 0 0 0 0 0 0 0 0 GPRESSURE: 133900 0 0 0 0 0 0 0 0 0 PRESSAVG: 133900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133900 0 0 0 0 0 0 0 0 0 ENERGY: 133900 2849.6209 3315.6432 3251.0023 297.6564 -40.4567 -788.5095 0.0000 9533.7227 4386.1919 22804.8712 300.4263 18418.6792 22844.4757 298.2015 PRESSURE: 134000 0 0 0 0 0 0 0 0 0 GPRESSURE: 134000 0 0 0 0 0 0 0 0 0 PRESSAVG: 134000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134000 0 0 0 0 0 0 0 0 0 TIMING: 134000 CPU: 2018.31, 0.01473/step Wall: 2030.97, 0.0148219/step, 0.279969 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 2877.2604 3273.3007 3293.5041 327.6621 -40.1224 -805.9297 0.0000 9545.9085 4361.6580 22833.2415 298.7459 18471.5836 22875.4008 299.9432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134100 0 0 0 0 0 0 0 0 0 GPRESSURE: 134100 0 0 0 0 0 0 0 0 0 PRESSAVG: 134100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134100 0 0 0 0 0 0 0 0 0 ENERGY: 134100 2869.0704 3340.4239 3292.3179 301.3937 -39.8560 -822.8308 0.0000 9557.6510 4325.7495 22823.9197 296.2864 18498.1702 22864.8847 300.9428 PRESSURE: 134200 0 0 0 0 0 0 0 0 0 GPRESSURE: 134200 0 0 0 0 0 0 0 0 0 PRESSAVG: 134200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134200 0 0 0 0 0 0 0 0 0 ENERGY: 134200 2909.1124 3256.1225 3283.8973 313.7477 -40.1880 -836.9518 0.0000 9546.9031 4457.6669 22890.3101 305.3219 18432.6432 22929.8621 301.3021 PRESSURE: 134300 0 0 0 0 0 0 0 0 0 GPRESSURE: 134300 0 0 0 0 0 0 0 0 0 PRESSAVG: 134300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134300 0 0 0 0 0 0 0 0 0 ENERGY: 134300 2855.2527 3260.4071 3300.3940 299.0208 -39.9218 -752.1854 0.0000 9534.0016 4386.0771 22843.0461 300.4185 18456.9689 22874.6595 302.4182 PRESSURE: 134400 0 0 0 0 0 0 0 0 0 GPRESSURE: 134400 0 0 0 0 0 0 0 0 0 PRESSAVG: 134400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134400 0 0 0 0 0 0 0 0 0 ENERGY: 134400 2866.5348 3210.6753 3310.6947 301.7841 -39.8610 -846.4942 0.0000 9537.8556 4504.8900 22846.0793 308.5564 18341.1893 22889.5810 301.7108 PRESSURE: 134500 0 0 0 0 0 0 0 0 0 GPRESSURE: 134500 0 0 0 0 0 0 0 0 0 PRESSAVG: 134500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134500 0 0 0 0 0 0 0 0 0 ENERGY: 134500 2865.4698 3274.9775 3278.2554 307.1155 -41.0085 -780.0916 0.0000 9530.2548 4377.9046 22812.8774 299.8587 18434.9728 22849.3736 301.7238 PRESSURE: 134600 0 0 0 0 0 0 0 0 0 GPRESSURE: 134600 0 0 0 0 0 0 0 0 0 PRESSAVG: 134600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134600 0 0 0 0 0 0 0 0 0 ENERGY: 134600 2838.2129 3303.6361 3247.1162 324.0797 -38.7422 -799.0679 0.0000 9547.7965 4489.1927 22912.2240 307.4812 18423.0313 22954.7221 302.2669 PRESSURE: 134700 0 0 0 0 0 0 0 0 0 GPRESSURE: 134700 0 0 0 0 0 0 0 0 0 PRESSAVG: 134700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134700 0 0 0 0 0 0 0 0 0 ENERGY: 134700 2841.9378 3393.5437 3282.4945 307.8931 -40.3538 -800.3091 0.0000 9562.3753 4355.1765 22902.7578 298.3020 18547.5814 22939.9705 304.1117 PRESSURE: 134800 0 0 0 0 0 0 0 0 0 GPRESSURE: 134800 0 0 0 0 0 0 0 0 0 PRESSAVG: 134800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134800 0 0 0 0 0 0 0 0 0 ENERGY: 134800 2886.7275 3371.7048 3247.1637 306.4771 -40.9404 -795.0454 0.0000 9570.2650 4422.2151 22968.5674 302.8937 18546.3523 23007.5828 303.4404 PRESSURE: 134900 0 0 0 0 0 0 0 0 0 GPRESSURE: 134900 0 0 0 0 0 0 0 0 0 PRESSAVG: 134900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134900 0 0 0 0 0 0 0 0 0 ENERGY: 134900 2857.0938 3341.8157 3278.6771 302.8814 -40.8334 -844.5320 0.0000 9567.8233 4435.2741 22898.2001 303.7881 18462.9259 22944.0281 302.4883 PRESSURE: 135000 0 0 0 0 0 0 0 0 0 GPRESSURE: 135000 0 0 0 0 0 0 0 0 0 PRESSAVG: 135000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135000 0 0 0 0 0 0 0 0 0 TIMING: 135000 CPU: 2033.03, 0.0147267/step Wall: 2045.79, 0.0148171/step, 0.275763 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 2879.3390 3326.3414 3257.0180 308.5283 -40.6773 -811.1338 0.0000 9537.4480 4483.6394 22940.5030 307.1009 18456.8636 22977.6651 305.2986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135100 0 0 0 0 0 0 0 0 0 GPRESSURE: 135100 0 0 0 0 0 0 0 0 0 PRESSAVG: 135100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135100 0 0 0 0 0 0 0 0 0 ENERGY: 135100 2872.5121 3364.3694 3265.4989 304.0125 -38.8595 -766.5214 0.0000 9524.6166 4383.4413 22909.0699 300.2379 18525.6286 22949.0003 305.7249 PRESSURE: 135200 0 0 0 0 0 0 0 0 0 GPRESSURE: 135200 0 0 0 0 0 0 0 0 0 PRESSAVG: 135200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135200 0 0 0 0 0 0 0 0 0 ENERGY: 135200 2853.8147 3335.1413 3311.2035 311.6580 -39.5267 -772.9976 0.0000 9522.8539 4410.6515 22932.7986 302.1016 18522.1471 22973.9062 303.7126 PRESSURE: 135300 0 0 0 0 0 0 0 0 0 GPRESSURE: 135300 0 0 0 0 0 0 0 0 0 PRESSAVG: 135300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135300 0 0 0 0 0 0 0 0 0 ENERGY: 135300 2849.6439 3357.9615 3278.4779 300.8518 -38.1081 -766.4562 0.0000 9514.5807 4357.9301 22854.8816 298.4906 18496.9515 22889.9773 302.5807 PRESSURE: 135400 0 0 0 0 0 0 0 0 0 GPRESSURE: 135400 0 0 0 0 0 0 0 0 0 PRESSAVG: 135400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135400 0 0 0 0 0 0 0 0 0 ENERGY: 135400 2842.7635 3333.9759 3247.7418 291.1203 -40.4376 -807.4429 0.0000 9534.7375 4351.5050 22753.9636 298.0505 18402.4586 22796.0053 299.7760 PRESSURE: 135500 0 0 0 0 0 0 0 0 0 GPRESSURE: 135500 0 0 0 0 0 0 0 0 0 PRESSAVG: 135500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135500 0 0 0 0 0 0 0 0 0 ENERGY: 135500 2818.1610 3276.9361 3286.7976 289.4130 -39.7204 -806.2949 0.0000 9548.3931 4388.4666 22762.1520 300.5821 18373.6855 22802.0559 298.6785 PRESSURE: 135600 0 0 0 0 0 0 0 0 0 GPRESSURE: 135600 0 0 0 0 0 0 0 0 0 PRESSAVG: 135600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135600 0 0 0 0 0 0 0 0 0 ENERGY: 135600 2792.4788 3258.3110 3294.7049 335.4552 -40.6524 -795.3469 0.0000 9554.8485 4367.5324 22767.3315 299.1483 18399.7991 22809.4232 299.3652 PRESSURE: 135700 0 0 0 0 0 0 0 0 0 GPRESSURE: 135700 0 0 0 0 0 0 0 0 0 PRESSAVG: 135700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135700 0 0 0 0 0 0 0 0 0 ENERGY: 135700 2846.8576 3285.5691 3295.4555 294.5545 -38.8461 -852.1996 0.0000 9542.4593 4413.1339 22786.9841 302.2717 18373.8502 22828.9455 298.4814 PRESSURE: 135800 0 0 0 0 0 0 0 0 0 GPRESSURE: 135800 0 0 0 0 0 0 0 0 0 PRESSAVG: 135800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135800 0 0 0 0 0 0 0 0 0 ENERGY: 135800 2877.1538 3258.7162 3277.1001 302.3359 -39.1385 -827.1656 0.0000 9548.7323 4326.8892 22724.6234 296.3645 18397.7343 22769.5468 299.7058 PRESSURE: 135900 0 0 0 0 0 0 0 0 0 GPRESSURE: 135900 0 0 0 0 0 0 0 0 0 PRESSAVG: 135900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135900 0 0 0 0 0 0 0 0 0 ENERGY: 135900 2802.2339 3259.4350 3216.3871 314.0424 -38.2099 -801.5665 0.0000 9554.6581 4361.4595 22668.4395 298.7323 18306.9800 22711.3697 296.8474 PRESSURE: 136000 0 0 0 0 0 0 0 0 0 GPRESSURE: 136000 0 0 0 0 0 0 0 0 0 PRESSAVG: 136000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136000 0 0 0 0 0 0 0 0 0 TIMING: 136000 CPU: 2047.87, 0.0148405/step Wall: 2060.72, 0.0149355/step, 0.273818 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 2860.2667 3277.0407 3231.0739 299.0701 -38.9965 -850.9919 0.0000 9574.0667 4326.6087 22678.1384 296.3452 18351.5297 22718.2659 295.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136100 0 0 0 0 0 0 0 0 0 GPRESSURE: 136100 0 0 0 0 0 0 0 0 0 PRESSAVG: 136100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136100 0 0 0 0 0 0 0 0 0 ENERGY: 136100 2810.3865 3356.3647 3253.5279 301.2464 -38.5379 -844.9716 0.0000 9576.6103 4220.3242 22634.9505 289.0654 18414.6263 22674.8935 295.6891 PRESSURE: 136200 0 0 0 0 0 0 0 0 0 GPRESSURE: 136200 0 0 0 0 0 0 0 0 0 PRESSAVG: 136200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136200 0 0 0 0 0 0 0 0 0 ENERGY: 136200 2786.2362 3250.8057 3259.5584 297.1365 -37.4802 -815.6935 0.0000 9585.3655 4326.4441 22652.3727 296.3340 18325.9286 22691.4704 294.9171 LDB: ============= START OF LOAD BALANCING ============== 2065.34 LDB: ============== END OF LOAD BALANCING =============== 2065.34 LDB: =============== DONE WITH MIGRATION ================ 2065.34 PRESSURE: 136300 0 0 0 0 0 0 0 0 0 GPRESSURE: 136300 0 0 0 0 0 0 0 0 0 PRESSAVG: 136300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136300 0 0 0 0 0 0 0 0 0 ENERGY: 136300 2865.8312 3311.6127 3255.7583 291.9226 -38.0701 -756.8398 0.0000 9563.6388 4172.4388 22666.2926 285.7856 18493.8537 22700.2971 295.6652 LDB: ============= START OF LOAD BALANCING ============== 2066.87 LDB: ============== END OF LOAD BALANCING =============== 2066.87 LDB: =============== DONE WITH MIGRATION ================ 2066.87 PRESSURE: 136400 0 0 0 0 0 0 0 0 0 GPRESSURE: 136400 0 0 0 0 0 0 0 0 0 PRESSAVG: 136400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136400 0 0 0 0 0 0 0 0 0 ENERGY: 136400 2797.4107 3313.4668 3228.8869 312.3102 -40.4278 -768.2958 0.0000 9550.7450 4357.7406 22751.8367 298.4776 18394.0961 22792.1372 297.2946 PRESSURE: 136500 0 0 0 0 0 0 0 0 0 GPRESSURE: 136500 0 0 0 0 0 0 0 0 0 PRESSAVG: 136500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136500 0 0 0 0 0 0 0 0 0 ENERGY: 136500 2899.7937 3221.6165 3262.3891 291.7774 -38.6901 -824.8643 0.0000 9566.7041 4399.3203 22778.0468 301.3255 18378.7266 22819.0043 298.8101 PRESSURE: 136600 0 0 0 0 0 0 0 0 0 GPRESSURE: 136600 0 0 0 0 0 0 0 0 0 PRESSAVG: 136600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136600 0 0 0 0 0 0 0 0 0 ENERGY: 136600 2839.7869 3278.6977 3262.8567 301.5806 -38.1835 -852.1606 0.0000 9547.7335 4365.2168 22705.5281 298.9897 18340.3113 22740.5421 298.9472 PRESSURE: 136700 0 0 0 0 0 0 0 0 0 GPRESSURE: 136700 0 0 0 0 0 0 0 0 0 PRESSAVG: 136700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136700 0 0 0 0 0 0 0 0 0 ENERGY: 136700 2851.4181 3308.2934 3221.9758 293.9352 -39.5611 -805.3718 0.0000 9533.5527 4262.6564 22626.8986 291.9649 18364.2422 22669.8751 295.5920 PRESSURE: 136800 0 0 0 0 0 0 0 0 0 GPRESSURE: 136800 0 0 0 0 0 0 0 0 0 PRESSAVG: 136800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136800 0 0 0 0 0 0 0 0 0 ENERGY: 136800 2744.7056 3318.9068 3274.9427 302.9764 -38.4135 -766.6816 0.0000 9528.3858 4308.7948 22673.6170 295.1251 18364.8222 22706.9317 295.7746 PRESSURE: 136900 0 0 0 0 0 0 0 0 0 GPRESSURE: 136900 0 0 0 0 0 0 0 0 0 PRESSAVG: 136900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136900 0 0 0 0 0 0 0 0 0 ENERGY: 136900 2903.1682 3259.0414 3292.0575 289.8892 -39.2492 -849.3174 0.0000 9538.1517 4314.2908 22708.0323 295.5016 18393.7414 22749.0455 295.3066 PRESSURE: 137000 0 0 0 0 0 0 0 0 0 GPRESSURE: 137000 0 0 0 0 0 0 0 0 0 PRESSAVG: 137000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137000 0 0 0 0 0 0 0 0 0 TIMING: 137000 CPU: 2062.77, 0.0148922/step Wall: 2075.71, 0.0149914/step, 0.270677 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 2803.0078 3285.6077 3299.3955 296.4922 -40.2156 -792.3979 0.0000 9526.1698 4360.5605 22738.6201 298.6707 18378.0596 22778.8755 298.6714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137100 0 0 0 0 0 0 0 0 0 GPRESSURE: 137100 0 0 0 0 0 0 0 0 0 PRESSAVG: 137100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137100 0 0 0 0 0 0 0 0 0 ENERGY: 137100 2859.5740 3310.1313 3249.4941 314.5984 -40.2579 -816.3250 0.0000 9548.6491 4310.0093 22735.8733 295.2083 18425.8640 22774.9919 297.9397 PRESSURE: 137200 0 0 0 0 0 0 0 0 0 GPRESSURE: 137200 0 0 0 0 0 0 0 0 0 PRESSAVG: 137200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137200 0 0 0 0 0 0 0 0 0 ENERGY: 137200 2827.1431 3232.2373 3268.8614 309.7309 -41.2702 -768.0963 0.0000 9562.6285 4331.9555 22723.1903 296.7115 18391.2348 22756.2867 297.7618 PRESSURE: 137300 0 0 0 0 0 0 0 0 0 GPRESSURE: 137300 0 0 0 0 0 0 0 0 0 PRESSAVG: 137300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137300 0 0 0 0 0 0 0 0 0 ENERGY: 137300 2867.0505 3286.9179 3261.4259 298.4686 -40.3456 -837.0988 0.0000 9544.9794 4276.1360 22657.5340 292.8882 18381.3980 22697.7247 295.5555 PRESSURE: 137400 0 0 0 0 0 0 0 0 0 GPRESSURE: 137400 0 0 0 0 0 0 0 0 0 PRESSAVG: 137400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137400 0 0 0 0 0 0 0 0 0 ENERGY: 137400 2818.6753 3276.2161 3230.5696 310.4792 -38.3028 -857.0059 0.0000 9537.6375 4332.5227 22610.7917 296.7503 18278.2690 22649.6749 294.9938 PRESSURE: 137500 0 0 0 0 0 0 0 0 0 GPRESSURE: 137500 0 0 0 0 0 0 0 0 0 PRESSAVG: 137500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137500 0 0 0 0 0 0 0 0 0 ENERGY: 137500 2861.3998 3323.6144 3246.4105 283.2131 -38.2086 -854.0939 0.0000 9518.9203 4284.7513 22626.0070 293.4783 18341.2557 22663.1561 294.7249 PRESSURE: 137600 0 0 0 0 0 0 0 0 0 GPRESSURE: 137600 0 0 0 0 0 0 0 0 0 PRESSAVG: 137600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137600 0 0 0 0 0 0 0 0 0 ENERGY: 137600 2867.5494 3276.8355 3228.1409 297.1708 -39.0091 -801.9119 0.0000 9491.3152 4335.7185 22655.8093 296.9692 18320.0908 22695.4653 294.5559 PRESSURE: 137700 0 0 0 0 0 0 0 0 0 GPRESSURE: 137700 0 0 0 0 0 0 0 0 0 PRESSAVG: 137700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137700 0 0 0 0 0 0 0 0 0 ENERGY: 137700 2853.4472 3245.5359 3274.3672 306.8874 -38.5878 -785.7449 0.0000 9491.4409 4307.2939 22654.6397 295.0223 18347.3458 22693.9541 295.8753 PRESSURE: 137800 0 0 0 0 0 0 0 0 0 GPRESSURE: 137800 0 0 0 0 0 0 0 0 0 PRESSAVG: 137800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137800 0 0 0 0 0 0 0 0 0 ENERGY: 137800 2866.7255 3249.0150 3312.2828 312.4242 -38.7759 -806.6353 0.0000 9514.1253 4296.4366 22705.5983 294.2787 18409.1617 22750.3742 297.6394 PRESSURE: 137900 0 0 0 0 0 0 0 0 0 GPRESSURE: 137900 0 0 0 0 0 0 0 0 0 PRESSAVG: 137900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137900 0 0 0 0 0 0 0 0 0 ENERGY: 137900 2813.6137 3228.2026 3273.6682 311.5297 -41.3799 -773.9633 0.0000 9516.8936 4404.6021 22733.1668 301.6873 18328.5648 22775.8244 297.7453 PRESSURE: 138000 0 0 0 0 0 0 0 0 0 GPRESSURE: 138000 0 0 0 0 0 0 0 0 0 PRESSAVG: 138000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138000 0 0 0 0 0 0 0 0 0 TIMING: 138000 CPU: 2077.37, 0.0146024/step Wall: 2090.41, 0.014697/step, 0.26128 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 2846.2173 3258.3820 3297.6983 311.8136 -41.3529 -805.9183 0.0000 9541.9296 4317.3857 22726.1553 295.7135 18408.7696 22769.5195 297.8525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 138100 0 0 0 0 0 0 0 0 0 GPRESSURE: 138100 0 0 0 0 0 0 0 0 0 PRESSAVG: 138100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138100 0 0 0 0 0 0 0 0 0 ENERGY: 138100 2864.2924 3285.0784 3270.6115 299.0610 -41.5394 -813.7512 0.0000 9568.1096 4354.1258 22785.9881 298.2300 18431.8624 22818.2102 298.5297 PRESSURE: 138200 0 0 0 0 0 0 0 0 0 GPRESSURE: 138200 0 0 0 0 0 0 0 0 0 PRESSAVG: 138200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138200 0 0 0 0 0 0 0 0 0 ENERGY: 138200 2850.3436 3323.3832 3273.6632 299.6487 -40.3050 -825.0838 0.0000 9563.3084 4377.2263 22822.1846 299.8122 18444.9583 22860.3838 300.0632 PRESSURE: 138300 0 0 0 0 0 0 0 0 0 GPRESSURE: 138300 0 0 0 0 0 0 0 0 0 PRESSAVG: 138300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138300 0 0 0 0 0 0 0 0 0 ENERGY: 138300 2842.7215 3290.6594 3268.5255 314.5152 -39.2877 -767.5706 0.0000 9541.9486 4363.0345 22814.5464 298.8402 18451.5119 22851.8798 300.6312 PRESSURE: 138400 0 0 0 0 0 0 0 0 0 GPRESSURE: 138400 0 0 0 0 0 0 0 0 0 PRESSAVG: 138400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138400 0 0 0 0 0 0 0 0 0 ENERGY: 138400 2874.6083 3298.1846 3259.9786 307.7110 -37.8141 -796.2343 0.0000 9519.6047 4362.1796 22788.2185 298.7816 18426.0388 22827.4078 299.9727 PRESSURE: 138500 0 0 0 0 0 0 0 0 0 GPRESSURE: 138500 0 0 0 0 0 0 0 0 0 PRESSAVG: 138500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138500 0 0 0 0 0 0 0 0 0 ENERGY: 138500 2876.6870 3245.2599 3293.2812 311.0948 -37.6677 -809.4528 0.0000 9508.5808 4412.9746 22800.7578 302.2608 18387.7831 22839.8849 301.1400 PRESSURE: 138600 0 0 0 0 0 0 0 0 0 GPRESSURE: 138600 0 0 0 0 0 0 0 0 0 PRESSAVG: 138600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138600 0 0 0 0 0 0 0 0 0 ENERGY: 138600 2842.9045 3291.5376 3298.7769 319.8696 -39.2261 -792.8308 0.0000 9501.3365 4356.9845 22779.3526 298.4258 18422.3681 22817.6873 300.3367 PRESSURE: 138700 0 0 0 0 0 0 0 0 0 GPRESSURE: 138700 0 0 0 0 0 0 0 0 0 PRESSAVG: 138700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138700 0 0 0 0 0 0 0 0 0 ENERGY: 138700 2840.7271 3356.8066 3295.2730 290.9972 -39.3012 -760.5262 0.0000 9496.2398 4344.5478 22824.7640 297.5740 18480.2162 22863.6287 299.9460 PRESSURE: 138800 0 0 0 0 0 0 0 0 0 GPRESSURE: 138800 0 0 0 0 0 0 0 0 0 PRESSAVG: 138800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138800 0 0 0 0 0 0 0 0 0 ENERGY: 138800 2768.9774 3312.6812 3285.4263 324.7015 -39.4060 -762.0580 0.0000 9505.4266 4444.5157 22840.2645 304.4211 18395.7489 22876.7337 301.9643 PRESSURE: 138900 0 0 0 0 0 0 0 0 0 GPRESSURE: 138900 0 0 0 0 0 0 0 0 0 PRESSAVG: 138900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138900 0 0 0 0 0 0 0 0 0 ENERGY: 138900 2862.6640 3323.8120 3245.1543 321.1314 -39.4124 -811.9129 0.0000 9522.4112 4372.2870 22796.1347 299.4739 18423.8477 22832.5706 299.7042 PRESSURE: 139000 0 0 0 0 0 0 0 0 0 GPRESSURE: 139000 0 0 0 0 0 0 0 0 0 PRESSAVG: 139000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139000 0 0 0 0 0 0 0 0 0 TIMING: 139000 CPU: 2091.94, 0.0145703/step Wall: 2105.08, 0.0146651/step, 0.25664 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 2883.9791 3352.5101 3246.6385 289.0891 -39.6048 -883.1928 0.0000 9539.4916 4436.6811 22825.5919 303.8845 18388.9108 22871.7365 301.2455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139100 0 0 0 0 0 0 0 0 0 GPRESSURE: 139100 0 0 0 0 0 0 0 0 0 PRESSAVG: 139100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139100 0 0 0 0 0 0 0 0 0 ENERGY: 139100 2835.5715 3316.3080 3255.3208 302.6680 -40.0411 -816.0881 0.0000 9537.9835 4449.7990 22841.5216 304.7830 18391.7226 22883.1149 301.5993 PRESSURE: 139200 0 0 0 0 0 0 0 0 0 GPRESSURE: 139200 0 0 0 0 0 0 0 0 0 PRESSAVG: 139200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139200 0 0 0 0 0 0 0 0 0 ENERGY: 139200 2872.4905 3299.0321 3282.5010 294.5686 -38.7472 -803.1691 0.0000 9545.1261 4443.0237 22894.8257 304.3189 18451.8020 22937.7503 302.9615 PRESSURE: 139300 0 0 0 0 0 0 0 0 0 GPRESSURE: 139300 0 0 0 0 0 0 0 0 0 PRESSAVG: 139300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139300 0 0 0 0 0 0 0 0 0 ENERGY: 139300 2843.2676 3233.5858 3293.9962 303.3219 -38.2569 -798.5513 0.0000 9537.5276 4438.7580 22813.6488 304.0268 18374.8908 22858.4664 302.8516 PRESSURE: 139400 0 0 0 0 0 0 0 0 0 GPRESSURE: 139400 0 0 0 0 0 0 0 0 0 PRESSAVG: 139400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139400 0 0 0 0 0 0 0 0 0 ENERGY: 139400 2844.6306 3307.7062 3295.0134 308.4685 -40.1872 -825.1236 0.0000 9513.4456 4401.7413 22805.6947 301.4914 18403.9534 22848.1707 301.5559 PRESSURE: 139500 0 0 0 0 0 0 0 0 0 GPRESSURE: 139500 0 0 0 0 0 0 0 0 0 PRESSAVG: 139500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139500 0 0 0 0 0 0 0 0 0 ENERGY: 139500 2844.1896 3356.5023 3259.1318 306.6848 -38.1926 -772.1530 0.0000 9507.3167 4353.4238 22816.9034 298.1819 18463.4797 22849.9448 301.8698 PRESSURE: 139600 0 0 0 0 0 0 0 0 0 GPRESSURE: 139600 0 0 0 0 0 0 0 0 0 PRESSAVG: 139600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139600 0 0 0 0 0 0 0 0 0 ENERGY: 139600 2808.9877 3300.7749 3285.8508 296.0512 -36.4429 -794.8884 0.0000 9527.4939 4419.0735 22806.9007 302.6785 18387.8272 22847.5033 299.9704 PRESSURE: 139700 0 0 0 0 0 0 0 0 0 GPRESSURE: 139700 0 0 0 0 0 0 0 0 0 PRESSAVG: 139700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139700 0 0 0 0 0 0 0 0 0 ENERGY: 139700 2798.4741 3306.3639 3266.9133 308.6084 -38.6187 -811.7457 0.0000 9547.7756 4415.5551 22793.3260 302.4375 18377.7709 22839.1894 299.2484 PRESSURE: 139800 0 0 0 0 0 0 0 0 0 GPRESSURE: 139800 0 0 0 0 0 0 0 0 0 PRESSAVG: 139800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139800 0 0 0 0 0 0 0 0 0 ENERGY: 139800 2840.6636 3308.7193 3298.9459 308.7989 -38.0916 -841.0919 0.0000 9551.9212 4416.3923 22846.2577 302.4949 18429.8653 22887.7788 299.1785 PRESSURE: 139900 0 0 0 0 0 0 0 0 0 GPRESSURE: 139900 0 0 0 0 0 0 0 0 0 PRESSAVG: 139900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139900 0 0 0 0 0 0 0 0 0 ENERGY: 139900 2849.0499 3245.2106 3276.6840 309.1823 -36.1232 -820.7388 0.0000 9556.9584 4413.2266 22793.4498 302.2780 18380.2233 22836.8400 299.7731 PRESSURE: 140000 0 0 0 0 0 0 0 0 0 GPRESSURE: 140000 0 0 0 0 0 0 0 0 0 PRESSAVG: 140000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140000 0 0 0 0 0 0 0 0 0 TIMING: 140000 CPU: 2106.4, 0.0144613/step Wall: 2119.63, 0.0145528/step, 0.250631 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 2855.0657 3268.2673 3276.9235 299.0276 -38.8377 -758.7137 0.0000 9564.2165 4328.9915 22794.9407 296.5085 18465.9492 22831.9210 299.7466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140100 0 0 0 0 0 0 0 0 0 GPRESSURE: 140100 0 0 0 0 0 0 0 0 0 PRESSAVG: 140100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140100 0 0 0 0 0 0 0 0 0 ENERGY: 140100 2800.4245 3305.3303 3266.4703 316.6763 -36.6653 -778.8798 0.0000 9531.2553 4381.7953 22786.4070 300.1252 18404.6117 22821.0037 298.7143 PRESSURE: 140200 0 0 0 0 0 0 0 0 0 GPRESSURE: 140200 0 0 0 0 0 0 0 0 0 PRESSAVG: 140200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140200 0 0 0 0 0 0 0 0 0 ENERGY: 140200 2866.6450 3301.2660 3287.1750 311.4180 -38.7427 -821.8204 0.0000 9533.0278 4317.9644 22756.9330 295.7532 18438.9686 22796.8074 298.9181 LDB: ============= START OF LOAD BALANCING ============== 2124.22 LDB: ============== END OF LOAD BALANCING =============== 2124.22 LDB: =============== DONE WITH MIGRATION ================ 2124.22 PRESSURE: 140300 0 0 0 0 0 0 0 0 0 GPRESSURE: 140300 0 0 0 0 0 0 0 0 0 PRESSAVG: 140300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140300 0 0 0 0 0 0 0 0 0 ENERGY: 140300 2809.2347 3294.3208 3301.8502 322.4280 -38.9157 -832.1003 0.0000 9519.8136 4350.0991 22726.7302 297.9542 18376.6312 22768.1554 299.2567 LDB: ============= START OF LOAD BALANCING ============== 2125.77 LDB: ============== END OF LOAD BALANCING =============== 2125.77 LDB: =============== DONE WITH MIGRATION ================ 2125.77 PRESSURE: 140400 0 0 0 0 0 0 0 0 0 GPRESSURE: 140400 0 0 0 0 0 0 0 0 0 PRESSAVG: 140400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140400 0 0 0 0 0 0 0 0 0 ENERGY: 140400 2890.2973 3245.6546 3274.8046 314.6598 -38.6491 -850.7170 0.0000 9518.9132 4332.0334 22686.9968 296.7168 18354.9634 22731.5571 298.0491 PRESSURE: 140500 0 0 0 0 0 0 0 0 0 GPRESSURE: 140500 0 0 0 0 0 0 0 0 0 PRESSAVG: 140500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140500 0 0 0 0 0 0 0 0 0 ENERGY: 140500 2815.6902 3324.9518 3256.6710 273.2541 -38.8815 -782.6064 0.0000 9509.5136 4376.8040 22735.3967 299.7833 18358.5927 22780.4061 296.9538 PRESSURE: 140600 0 0 0 0 0 0 0 0 0 GPRESSURE: 140600 0 0 0 0 0 0 0 0 0 PRESSAVG: 140600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140600 0 0 0 0 0 0 0 0 0 ENERGY: 140600 2843.3847 3289.7728 3300.6813 313.8870 -39.0852 -785.7791 0.0000 9513.4860 4347.5483 22783.8957 297.7795 18436.3474 22818.8709 298.5341 PRESSURE: 140700 0 0 0 0 0 0 0 0 0 GPRESSURE: 140700 0 0 0 0 0 0 0 0 0 PRESSAVG: 140700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140700 0 0 0 0 0 0 0 0 0 ENERGY: 140700 2819.0496 3253.4293 3282.3372 308.0237 -39.1638 -787.1766 0.0000 9511.3044 4330.5295 22678.3333 296.6138 18347.8038 22722.7989 298.1654 PRESSURE: 140800 0 0 0 0 0 0 0 0 0 GPRESSURE: 140800 0 0 0 0 0 0 0 0 0 PRESSAVG: 140800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140800 0 0 0 0 0 0 0 0 0 ENERGY: 140800 2866.9386 3266.3251 3295.0024 297.7115 -38.7667 -833.9904 0.0000 9534.9615 4313.2735 22701.4555 295.4319 18388.1820 22747.6506 296.8227 PRESSURE: 140900 0 0 0 0 0 0 0 0 0 GPRESSURE: 140900 0 0 0 0 0 0 0 0 0 PRESSAVG: 140900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140900 0 0 0 0 0 0 0 0 0 ENERGY: 140900 2820.7855 3364.2006 3276.6950 286.8805 -37.8148 -811.8167 0.0000 9521.6295 4321.2499 22741.8094 295.9782 18420.5595 22783.4249 297.8783 PRESSURE: 141000 0 0 0 0 0 0 0 0 0 GPRESSURE: 141000 0 0 0 0 0 0 0 0 0 PRESSAVG: 141000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141000 0 0 0 0 0 0 0 0 0 TIMING: 141000 CPU: 2121.03, 0.0146283/step Wall: 2134.35, 0.0147222/step, 0.24946 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 2815.6086 3325.6957 3276.0112 300.1071 -39.3150 -788.8714 0.0000 9512.4293 4356.7398 22758.4053 298.4090 18401.6655 22798.9843 298.3992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 141100 0 0 0 0 0 0 0 0 0 GPRESSURE: 141100 0 0 0 0 0 0 0 0 0 PRESSAVG: 141100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141100 0 0 0 0 0 0 0 0 0 ENERGY: 141100 2822.4138 3229.0540 3269.1364 290.8510 -37.7746 -750.7041 0.0000 9543.4898 4419.7221 22786.1885 302.7229 18366.4665 22823.0711 299.3684 PRESSURE: 141200 0 0 0 0 0 0 0 0 0 GPRESSURE: 141200 0 0 0 0 0 0 0 0 0 PRESSAVG: 141200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141200 0 0 0 0 0 0 0 0 0 ENERGY: 141200 2734.7866 3353.3874 3264.8671 294.6527 -38.1120 -759.9713 0.0000 9556.2092 4343.4630 22749.2827 297.4997 18405.8197 22786.1820 299.9760 PRESSURE: 141300 0 0 0 0 0 0 0 0 0 GPRESSURE: 141300 0 0 0 0 0 0 0 0 0 PRESSAVG: 141300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141300 0 0 0 0 0 0 0 0 0 ENERGY: 141300 2792.9832 3352.2776 3269.4318 287.2131 -39.4791 -834.7216 0.0000 9565.4767 4313.1429 22706.3247 295.4229 18393.1818 22747.3308 297.2822 PRESSURE: 141400 0 0 0 0 0 0 0 0 0 GPRESSURE: 141400 0 0 0 0 0 0 0 0 0 PRESSAVG: 141400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141400 0 0 0 0 0 0 0 0 0 ENERGY: 141400 2856.9951 3303.7902 3244.4087 315.5660 -40.0184 -837.1088 0.0000 9547.6208 4323.8950 22715.1486 296.1594 18391.2535 22756.3530 296.0043 PRESSURE: 141500 0 0 0 0 0 0 0 0 0 GPRESSURE: 141500 0 0 0 0 0 0 0 0 0 PRESSAVG: 141500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141500 0 0 0 0 0 0 0 0 0 ENERGY: 141500 2851.2174 3289.2221 3225.2292 296.2142 -38.1035 -775.0339 0.0000 9538.5636 4321.9989 22709.3080 296.0295 18387.3091 22752.8017 297.8265 PRESSURE: 141600 0 0 0 0 0 0 0 0 0 GPRESSURE: 141600 0 0 0 0 0 0 0 0 0 PRESSAVG: 141600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141600 0 0 0 0 0 0 0 0 0 ENERGY: 141600 2723.9202 3252.3510 3252.8009 306.8867 -39.2027 -733.2557 0.0000 9547.9676 4449.9027 22761.3706 304.7901 18311.4679 22797.9065 297.9191 PRESSURE: 141700 0 0 0 0 0 0 0 0 0 GPRESSURE: 141700 0 0 0 0 0 0 0 0 0 PRESSAVG: 141700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141700 0 0 0 0 0 0 0 0 0 ENERGY: 141700 2778.9736 3373.5966 3253.5795 301.1105 -39.4304 -825.4134 0.0000 9564.3897 4278.7882 22685.5942 293.0698 18406.8060 22724.4235 298.4622 PRESSURE: 141800 0 0 0 0 0 0 0 0 0 GPRESSURE: 141800 0 0 0 0 0 0 0 0 0 PRESSAVG: 141800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141800 0 0 0 0 0 0 0 0 0 ENERGY: 141800 2853.1141 3283.3080 3276.0269 310.4041 -38.1577 -842.6269 0.0000 9560.8687 4298.4934 22701.4305 294.4195 18402.9371 22741.2215 295.4810 PRESSURE: 141900 0 0 0 0 0 0 0 0 0 GPRESSURE: 141900 0 0 0 0 0 0 0 0 0 PRESSAVG: 141900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141900 0 0 0 0 0 0 0 0 0 ENERGY: 141900 2783.4141 3194.9463 3293.9344 319.0091 -39.1295 -806.5905 0.0000 9573.9645 4327.1982 22646.7466 296.3856 18319.5484 22681.6118 296.7449 PRESSURE: 142000 0 0 0 0 0 0 0 0 0 GPRESSURE: 142000 0 0 0 0 0 0 0 0 0 PRESSAVG: 142000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142000 0 0 0 0 0 0 0 0 0 TIMING: 142000 CPU: 2135.46, 0.0144298/step Wall: 2148.87, 0.01452/step, 0.242 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 2868.7025 3304.7755 3246.2768 288.3661 -39.8885 -864.6288 0.0000 9567.1403 4318.3723 22689.1164 295.7811 18370.7441 22727.2794 294.7375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142100 0 0 0 0 0 0 0 0 0 GPRESSURE: 142100 0 0 0 0 0 0 0 0 0 PRESSAVG: 142100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142100 0 0 0 0 0 0 0 0 0 ENERGY: 142100 2885.1127 3280.7925 3243.8307 297.5581 -38.6498 -829.9897 0.0000 9547.3839 4250.7931 22636.8316 291.1524 18386.0385 22673.9301 295.4659 PRESSURE: 142200 0 0 0 0 0 0 0 0 0 GPRESSURE: 142200 0 0 0 0 0 0 0 0 0 PRESSAVG: 142200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142200 0 0 0 0 0 0 0 0 0 ENERGY: 142200 2828.0772 3285.8247 3300.3501 316.7162 -39.9343 -821.2895 0.0000 9550.6550 4223.7425 22644.1420 289.2996 18420.3995 22687.6062 294.9862 PRESSURE: 142300 0 0 0 0 0 0 0 0 0 GPRESSURE: 142300 0 0 0 0 0 0 0 0 0 PRESSAVG: 142300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142300 0 0 0 0 0 0 0 0 0 ENERGY: 142300 2802.1093 3270.7186 3264.8715 304.6402 -40.0564 -832.6129 0.0000 9556.4484 4279.3053 22605.4240 293.1053 18326.1187 22643.2902 293.2852 PRESSURE: 142400 0 0 0 0 0 0 0 0 0 GPRESSURE: 142400 0 0 0 0 0 0 0 0 0 PRESSAVG: 142400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142400 0 0 0 0 0 0 0 0 0 ENERGY: 142400 2799.4589 3264.7974 3312.4573 303.6701 -39.9346 -819.8674 0.0000 9553.8660 4216.1763 22590.6239 288.7813 18374.4476 22628.0672 293.2477 PRESSURE: 142500 0 0 0 0 0 0 0 0 0 GPRESSURE: 142500 0 0 0 0 0 0 0 0 0 PRESSAVG: 142500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142500 0 0 0 0 0 0 0 0 0 ENERGY: 142500 2816.6374 3226.2979 3303.3242 303.3234 -38.6847 -799.4801 0.0000 9544.1055 4299.9417 22655.4652 294.5187 18355.5235 22693.1479 293.4918 PRESSURE: 142600 0 0 0 0 0 0 0 0 0 GPRESSURE: 142600 0 0 0 0 0 0 0 0 0 PRESSAVG: 142600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142600 0 0 0 0 0 0 0 0 0 ENERGY: 142600 2822.2024 3205.9645 3295.7140 313.0913 -39.0401 -833.9870 0.0000 9542.6067 4384.8770 22691.4288 300.3363 18306.5518 22733.1922 296.6810 PRESSURE: 142700 0 0 0 0 0 0 0 0 0 GPRESSURE: 142700 0 0 0 0 0 0 0 0 0 PRESSAVG: 142700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142700 0 0 0 0 0 0 0 0 0 ENERGY: 142700 2805.6369 3212.7317 3307.0419 316.9468 -40.2434 -753.7603 0.0000 9519.5216 4246.2933 22614.1685 290.8442 18367.8752 22654.5402 296.0374 PRESSURE: 142800 0 0 0 0 0 0 0 0 0 GPRESSURE: 142800 0 0 0 0 0 0 0 0 0 PRESSAVG: 142800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142800 0 0 0 0 0 0 0 0 0 ENERGY: 142800 2776.5844 3304.3607 3276.1016 300.0177 -38.8377 -803.3921 0.0000 9519.6108 4333.5629 22668.0084 296.8216 18334.4454 22703.5061 293.1843 PRESSURE: 142900 0 0 0 0 0 0 0 0 0 GPRESSURE: 142900 0 0 0 0 0 0 0 0 0 PRESSAVG: 142900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142900 0 0 0 0 0 0 0 0 0 ENERGY: 142900 2901.6305 3309.6491 3280.8241 289.4206 -40.1541 -846.9094 0.0000 9515.8419 4285.4567 22695.7593 293.5266 18410.3026 22737.7625 295.8957 PRESSURE: 143000 0 0 0 0 0 0 0 0 0 GPRESSURE: 143000 0 0 0 0 0 0 0 0 0 PRESSAVG: 143000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143000 0 0 0 0 0 0 0 0 0 TIMING: 143000 CPU: 2150.04, 0.0145862/step Wall: 2163.55, 0.0146779/step, 0.240554 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 2883.1931 3233.6971 3253.0213 315.4861 -39.4778 -803.9655 0.0000 9533.5011 4314.6323 22690.0878 295.5249 18375.4555 22732.0519 295.8650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143100 0 0 0 0 0 0 0 0 0 GPRESSURE: 143100 0 0 0 0 0 0 0 0 0 PRESSAVG: 143100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143100 0 0 0 0 0 0 0 0 0 ENERGY: 143100 2856.5143 3259.2771 3271.7673 301.9623 -37.7382 -816.6793 0.0000 9540.5105 4339.5609 22715.1749 297.2324 18375.6139 22758.0522 298.5693 PRESSURE: 143200 0 0 0 0 0 0 0 0 0 GPRESSURE: 143200 0 0 0 0 0 0 0 0 0 PRESSAVG: 143200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143200 0 0 0 0 0 0 0 0 0 ENERGY: 143200 2814.2917 3260.0451 3270.8611 305.1376 -39.7790 -733.7530 0.0000 9526.0471 4382.2092 22785.0598 300.1535 18402.8506 22823.9152 298.1000 PRESSURE: 143300 0 0 0 0 0 0 0 0 0 GPRESSURE: 143300 0 0 0 0 0 0 0 0 0 PRESSAVG: 143300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143300 0 0 0 0 0 0 0 0 0 ENERGY: 143300 2770.5893 3258.0867 3280.3342 294.9926 -39.1658 -758.0015 0.0000 9522.5100 4456.1938 22785.5393 305.2210 18329.3455 22824.8094 300.5317 PRESSURE: 143400 0 0 0 0 0 0 0 0 0 GPRESSURE: 143400 0 0 0 0 0 0 0 0 0 PRESSAVG: 143400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143400 0 0 0 0 0 0 0 0 0 ENERGY: 143400 2854.4062 3259.6925 3320.5902 281.6205 -38.9087 -754.0049 0.0000 9525.2344 4418.9787 22867.6088 302.6720 18448.6301 22910.1339 300.7334 PRESSURE: 143500 0 0 0 0 0 0 0 0 0 GPRESSURE: 143500 0 0 0 0 0 0 0 0 0 PRESSAVG: 143500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143500 0 0 0 0 0 0 0 0 0 ENERGY: 143500 2845.8715 3279.9600 3324.2637 304.6672 -40.3825 -800.8440 0.0000 9536.3241 4438.0923 22887.9522 303.9812 18449.8599 22931.0067 302.5805 PRESSURE: 143600 0 0 0 0 0 0 0 0 0 GPRESSURE: 143600 0 0 0 0 0 0 0 0 0 PRESSAVG: 143600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143600 0 0 0 0 0 0 0 0 0 ENERGY: 143600 2874.1750 3277.7436 3270.2972 307.0321 -40.1848 -829.8351 0.0000 9540.1532 4424.2675 22823.6487 303.0343 18399.3812 22868.7669 302.3980 PRESSURE: 143700 0 0 0 0 0 0 0 0 0 GPRESSURE: 143700 0 0 0 0 0 0 0 0 0 PRESSAVG: 143700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143700 0 0 0 0 0 0 0 0 0 ENERGY: 143700 2860.7175 3234.7805 3295.9600 307.5829 -40.0460 -764.6203 0.0000 9541.5757 4407.3044 22843.2547 301.8724 18435.9503 22879.5378 301.3375 PRESSURE: 143800 0 0 0 0 0 0 0 0 0 GPRESSURE: 143800 0 0 0 0 0 0 0 0 0 PRESSAVG: 143800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143800 0 0 0 0 0 0 0 0 0 ENERGY: 143800 2871.4783 3285.6037 3252.0077 303.1009 -41.3660 -745.9647 0.0000 9532.1269 4419.7594 22876.7461 302.7255 18456.9867 22917.4422 303.0144 PRESSURE: 143900 0 0 0 0 0 0 0 0 0 GPRESSURE: 143900 0 0 0 0 0 0 0 0 0 PRESSAVG: 143900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143900 0 0 0 0 0 0 0 0 0 ENERGY: 143900 2886.5184 3369.5829 3246.7542 297.4591 -37.6424 -837.6649 0.0000 9524.8341 4379.2447 22829.0861 299.9505 18449.8414 22867.8975 301.6921 PRESSURE: 144000 0 0 0 0 0 0 0 0 0 GPRESSURE: 144000 0 0 0 0 0 0 0 0 0 PRESSAVG: 144000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144000 0 0 0 0 0 0 0 0 0 TIMING: 144000 CPU: 2164.71, 0.0146675/step Wall: 2178.31, 0.01476/step, 0.2378 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 2929.6304 3309.1752 3265.0166 293.3708 -40.0998 -819.5290 0.0000 9541.1462 4397.4859 22876.1962 301.1999 18478.7103 22916.0373 302.9831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 144100 0 0 0 0 0 0 0 0 0 GPRESSURE: 144100 0 0 0 0 0 0 0 0 0 PRESSAVG: 144100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144100 0 0 0 0 0 0 0 0 0 ENERGY: 144100 2894.4280 3302.5617 3267.7472 306.0263 -40.4197 -848.5184 0.0000 9573.2498 4436.1241 22891.1990 303.8464 18455.0749 22934.0582 303.2558 PRESSURE: 144200 0 0 0 0 0 0 0 0 0 GPRESSURE: 144200 0 0 0 0 0 0 0 0 0 PRESSAVG: 144200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144200 0 0 0 0 0 0 0 0 0 ENERGY: 144200 2821.2064 3331.4064 3277.2757 283.9893 -41.9523 -824.0744 0.0000 9598.4909 4435.3754 22881.7174 303.7951 18446.3420 22927.7194 302.7762 LDB: ============= START OF LOAD BALANCING ============== 2182.84 LDB: ============== END OF LOAD BALANCING =============== 2182.84 LDB: =============== DONE WITH MIGRATION ================ 2182.84 PRESSURE: 144300 0 0 0 0 0 0 0 0 0 GPRESSURE: 144300 0 0 0 0 0 0 0 0 0 PRESSAVG: 144300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144300 0 0 0 0 0 0 0 0 0 ENERGY: 144300 2905.5750 3222.7020 3269.1819 300.0456 -41.0447 -806.3142 0.0000 9576.3600 4471.6579 22898.1635 306.2802 18426.5056 22939.4277 301.9599 LDB: ============= START OF LOAD BALANCING ============== 2184.3 LDB: ============== END OF LOAD BALANCING =============== 2184.3 LDB: =============== DONE WITH MIGRATION ================ 2184.3 PRESSURE: 144400 0 0 0 0 0 0 0 0 0 GPRESSURE: 144400 0 0 0 0 0 0 0 0 0 PRESSAVG: 144400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144400 0 0 0 0 0 0 0 0 0 ENERGY: 144400 2874.1689 3279.5019 3244.5296 315.4693 -39.9852 -730.6006 0.0000 9578.7474 4344.0377 22865.8691 297.5390 18521.8314 22901.1480 303.5515 PRESSURE: 144500 0 0 0 0 0 0 0 0 0 GPRESSURE: 144500 0 0 0 0 0 0 0 0 0 PRESSAVG: 144500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144500 0 0 0 0 0 0 0 0 0 ENERGY: 144500 2864.3010 3276.9086 3288.0712 310.8463 -40.6028 -807.1451 0.0000 9570.2554 4460.0450 22922.6796 305.4848 18462.6346 22960.4147 303.0374 PRESSURE: 144600 0 0 0 0 0 0 0 0 0 GPRESSURE: 144600 0 0 0 0 0 0 0 0 0 PRESSAVG: 144600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144600 0 0 0 0 0 0 0 0 0 ENERGY: 144600 2853.3754 3260.8093 3255.6695 310.5188 -41.5202 -775.8781 0.0000 9565.0953 4455.1629 22883.2330 305.1504 18428.0701 22930.9310 303.9520 PRESSURE: 144700 0 0 0 0 0 0 0 0 0 GPRESSURE: 144700 0 0 0 0 0 0 0 0 0 PRESSAVG: 144700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144700 0 0 0 0 0 0 0 0 0 ENERGY: 144700 2844.0608 3316.3624 3257.4432 301.2421 -40.3825 -820.7258 0.0000 9575.0453 4483.8578 22916.9034 307.1158 18433.0455 22963.0018 302.8514 PRESSURE: 144800 0 0 0 0 0 0 0 0 0 GPRESSURE: 144800 0 0 0 0 0 0 0 0 0 PRESSAVG: 144800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144800 0 0 0 0 0 0 0 0 0 ENERGY: 144800 2897.7763 3307.5368 3254.9384 303.3689 -41.8814 -819.8885 0.0000 9573.3636 4382.9192 22858.1334 300.2022 18475.2142 22899.7720 302.6142 PRESSURE: 144900 0 0 0 0 0 0 0 0 0 GPRESSURE: 144900 0 0 0 0 0 0 0 0 0 PRESSAVG: 144900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144900 0 0 0 0 0 0 0 0 0 ENERGY: 144900 2823.5140 3231.9659 3303.1292 290.6114 -41.4287 -814.6168 0.0000 9600.8855 4420.6549 22814.7154 302.7868 18394.0605 22860.3704 301.5731 PRESSURE: 145000 0 0 0 0 0 0 0 0 0 GPRESSURE: 145000 0 0 0 0 0 0 0 0 0 PRESSAVG: 145000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145000 0 0 0 0 0 0 0 0 0 TIMING: 145000 CPU: 2179.29, 0.0145752/step Wall: 2192.98, 0.0146663/step, 0.232217 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 2826.7293 3281.6009 3274.7038 283.1031 -39.0162 -806.3574 0.0000 9589.3258 4385.8456 22795.9350 300.4026 18410.0894 22838.1323 300.2362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145100 0 0 0 0 0 0 0 0 0 GPRESSURE: 145100 0 0 0 0 0 0 0 0 0 PRESSAVG: 145100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145100 0 0 0 0 0 0 0 0 0 ENERGY: 145100 2850.2282 3345.9432 3309.2944 308.6801 -39.5918 -822.6391 0.0000 9566.9964 4310.3180 22829.2294 295.2294 18518.9114 22859.1927 300.2585 PRESSURE: 145200 0 0 0 0 0 0 0 0 0 GPRESSURE: 145200 0 0 0 0 0 0 0 0 0 PRESSAVG: 145200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145200 0 0 0 0 0 0 0 0 0 ENERGY: 145200 2869.0992 3310.9233 3291.6490 304.9072 -40.2727 -788.8481 0.0000 9544.6958 4305.2635 22797.4172 294.8832 18492.1537 22837.6064 299.4909 PRESSURE: 145300 0 0 0 0 0 0 0 0 0 GPRESSURE: 145300 0 0 0 0 0 0 0 0 0 PRESSAVG: 145300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145300 0 0 0 0 0 0 0 0 0 ENERGY: 145300 2872.9484 3312.6440 3251.0301 287.3893 -42.0999 -797.8340 0.0000 9555.6619 4378.1514 22817.8913 299.8756 18439.7400 22857.6288 301.4687 PRESSURE: 145400 0 0 0 0 0 0 0 0 0 GPRESSURE: 145400 0 0 0 0 0 0 0 0 0 PRESSAVG: 145400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145400 0 0 0 0 0 0 0 0 0 ENERGY: 145400 2867.5558 3347.2878 3280.3910 304.2618 -39.9470 -832.0936 0.0000 9557.6724 4391.8389 22876.9671 300.8131 18485.1282 22915.1796 301.9155 PRESSURE: 145500 0 0 0 0 0 0 0 0 0 GPRESSURE: 145500 0 0 0 0 0 0 0 0 0 PRESSAVG: 145500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145500 0 0 0 0 0 0 0 0 0 ENERGY: 145500 2879.1732 3297.3305 3285.4884 300.6050 -41.7485 -807.8275 0.0000 9557.4097 4369.2507 22839.6814 299.2660 18470.4307 22882.5688 300.9887 PRESSURE: 145600 0 0 0 0 0 0 0 0 0 GPRESSURE: 145600 0 0 0 0 0 0 0 0 0 PRESSAVG: 145600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145600 0 0 0 0 0 0 0 0 0 ENERGY: 145600 2830.1652 3273.5068 3273.2644 320.8616 -40.8681 -794.7520 0.0000 9549.6180 4426.8096 22838.6056 303.2084 18411.7959 22882.8969 301.7789 PRESSURE: 145700 0 0 0 0 0 0 0 0 0 GPRESSURE: 145700 0 0 0 0 0 0 0 0 0 PRESSAVG: 145700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145700 0 0 0 0 0 0 0 0 0 ENERGY: 145700 2853.1575 3268.1787 3261.3160 320.7725 -41.2752 -808.1162 0.0000 9541.3431 4366.7677 22762.1440 299.0959 18395.3764 22804.3097 300.5574 PRESSURE: 145800 0 0 0 0 0 0 0 0 0 GPRESSURE: 145800 0 0 0 0 0 0 0 0 0 PRESSAVG: 145800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145800 0 0 0 0 0 0 0 0 0 ENERGY: 145800 2851.8650 3277.2634 3272.6599 297.9735 -40.9183 -784.5427 0.0000 9544.8897 4337.2080 22756.3985 297.0712 18419.1905 22796.3109 299.2891 PRESSURE: 145900 0 0 0 0 0 0 0 0 0 GPRESSURE: 145900 0 0 0 0 0 0 0 0 0 PRESSAVG: 145900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145900 0 0 0 0 0 0 0 0 0 ENERGY: 145900 2919.1473 3237.0222 3254.5969 299.6658 -40.3214 -822.3342 0.0000 9558.9636 4377.4108 22784.1510 299.8249 18406.7402 22824.6092 299.2423 PRESSURE: 146000 0 0 0 0 0 0 0 0 0 GPRESSURE: 146000 0 0 0 0 0 0 0 0 0 PRESSAVG: 146000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146000 0 0 0 0 0 0 0 0 0 TIMING: 146000 CPU: 2193.76, 0.0144721/step Wall: 2207.54, 0.014564/step, 0.226551 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 2855.2781 3309.8016 3270.2912 309.7626 -39.5185 -792.4239 0.0000 9559.6886 4374.2655 22847.1451 299.6094 18472.8797 22883.2394 301.1803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 146000 WRITING COORDINATES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146100 0 0 0 0 0 0 0 0 0 GPRESSURE: 146100 0 0 0 0 0 0 0 0 0 PRESSAVG: 146100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146100 0 0 0 0 0 0 0 0 0 ENERGY: 146100 2855.0413 3301.1670 3242.2457 305.8660 -40.6392 -807.9617 0.0000 9561.8497 4326.8128 22744.3818 296.3592 18417.5690 22779.7184 300.2524 PRESSURE: 146200 0 0 0 0 0 0 0 0 0 GPRESSURE: 146200 0 0 0 0 0 0 0 0 0 PRESSAVG: 146200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146200 0 0 0 0 0 0 0 0 0 ENERGY: 146200 2818.6772 3341.2456 3263.8363 301.5774 -38.0288 -811.9626 0.0000 9562.1396 4362.0622 22799.5470 298.7736 18437.4849 22844.6838 299.3545 PRESSURE: 146300 0 0 0 0 0 0 0 0 0 GPRESSURE: 146300 0 0 0 0 0 0 0 0 0 PRESSAVG: 146300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146300 0 0 0 0 0 0 0 0 0 ENERGY: 146300 2917.3745 3303.0536 3264.6653 304.1473 -42.2383 -831.0326 0.0000 9567.2975 4360.0270 22843.2943 298.6342 18483.2673 22881.0720 300.8358 PRESSURE: 146400 0 0 0 0 0 0 0 0 0 GPRESSURE: 146400 0 0 0 0 0 0 0 0 0 PRESSAVG: 146400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146400 0 0 0 0 0 0 0 0 0 ENERGY: 146400 2844.1343 3312.5647 3260.0042 317.6366 -42.9509 -821.2435 0.0000 9564.7034 4409.2350 22844.0837 302.0046 18434.8487 22882.2738 300.7547 PRESSURE: 146500 0 0 0 0 0 0 0 0 0 GPRESSURE: 146500 0 0 0 0 0 0 0 0 0 PRESSAVG: 146500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146500 0 0 0 0 0 0 0 0 0 ENERGY: 146500 2777.1654 3275.8641 3293.5688 307.2649 -42.2151 -775.2501 0.0000 9561.1483 4378.3449 22775.8912 299.8888 18397.5463 22814.6098 300.2387 PRESSURE: 146600 0 0 0 0 0 0 0 0 0 GPRESSURE: 146600 0 0 0 0 0 0 0 0 0 PRESSAVG: 146600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146600 0 0 0 0 0 0 0 0 0 ENERGY: 146600 2849.2082 3274.5238 3300.8205 298.4837 -41.3203 -867.4928 0.0000 9570.4339 4378.1387 22762.7957 299.8747 18384.6570 22804.3211 299.0225 PRESSURE: 146700 0 0 0 0 0 0 0 0 0 GPRESSURE: 146700 0 0 0 0 0 0 0 0 0 PRESSAVG: 146700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146700 0 0 0 0 0 0 0 0 0 ENERGY: 146700 2826.9039 3341.8671 3259.3889 302.7878 -38.4681 -845.2617 0.0000 9553.8932 4375.4127 22776.5238 299.6880 18401.1111 22819.8516 297.7993 PRESSURE: 146800 0 0 0 0 0 0 0 0 0 GPRESSURE: 146800 0 0 0 0 0 0 0 0 0 PRESSAVG: 146800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146800 0 0 0 0 0 0 0 0 0 ENERGY: 146800 2876.6061 3352.1770 3278.2565 306.8652 -40.0249 -854.8120 0.0000 9531.8549 4401.5726 22852.4954 301.4798 18450.9228 22892.9544 300.9942 PRESSURE: 146900 0 0 0 0 0 0 0 0 0 GPRESSURE: 146900 0 0 0 0 0 0 0 0 0 PRESSAVG: 146900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146900 0 0 0 0 0 0 0 0 0 ENERGY: 146900 2908.9824 3315.3960 3271.8800 298.9261 -40.7162 -775.5648 0.0000 9519.6921 4364.2775 22862.8732 298.9253 18498.5957 22905.6645 302.2372 PRESSURE: 147000 0 0 0 0 0 0 0 0 0 GPRESSURE: 147000 0 0 0 0 0 0 0 0 0 PRESSAVG: 147000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147000 0 0 0 0 0 0 0 0 0 TIMING: 147000 CPU: 2208.29, 0.014527/step Wall: 2222.16, 0.0146196/step, 0.223356 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 2844.0738 3328.4820 3317.1785 304.3832 -40.4045 -801.1495 0.0000 9529.5410 4382.2373 22864.3418 300.1555 18482.1045 22904.9725 301.3565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 147000 WRITING COORDINATES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 147100 0 0 0 0 0 0 0 0 0 GPRESSURE: 147100 0 0 0 0 0 0 0 0 0 PRESSAVG: 147100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147100 0 0 0 0 0 0 0 0 0 ENERGY: 147100 2885.6671 3320.6279 3270.4663 310.6309 -40.8323 -845.4176 0.0000 9535.9219 4415.9686 22853.0328 302.4658 18437.0642 22891.5210 301.1435 PRESSURE: 147200 0 0 0 0 0 0 0 0 0 GPRESSURE: 147200 0 0 0 0 0 0 0 0 0 PRESSAVG: 147200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147200 0 0 0 0 0 0 0 0 0 ENERGY: 147200 2823.0691 3230.9104 3292.6470 304.9155 -41.7221 -812.7478 0.0000 9555.4396 4456.4216 22808.9333 305.2366 18352.5117 22855.8119 300.8135 PRESSURE: 147300 0 0 0 0 0 0 0 0 0 GPRESSURE: 147300 0 0 0 0 0 0 0 0 0 PRESSAVG: 147300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147300 0 0 0 0 0 0 0 0 0 ENERGY: 147300 2833.6435 3303.5928 3281.1969 295.4923 -40.5923 -808.8733 0.0000 9543.4698 4401.3434 22809.2732 301.4641 18407.9297 22853.8708 300.8561 PRESSURE: 147400 0 0 0 0 0 0 0 0 0 GPRESSURE: 147400 0 0 0 0 0 0 0 0 0 PRESSAVG: 147400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147400 0 0 0 0 0 0 0 0 0 ENERGY: 147400 2923.6084 3279.4572 3289.6512 299.8769 -40.3878 -803.2245 0.0000 9535.3830 4410.0567 22894.4212 302.0609 18484.3644 22934.6878 302.1773 PRESSURE: 147500 0 0 0 0 0 0 0 0 0 GPRESSURE: 147500 0 0 0 0 0 0 0 0 0 PRESSAVG: 147500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147500 0 0 0 0 0 0 0 0 0 ENERGY: 147500 2861.3831 3286.3176 3237.8672 306.7881 -39.9279 -750.9987 0.0000 9519.8074 4482.5986 22903.8353 307.0296 18421.2367 22949.0057 303.3050 PRESSURE: 147600 0 0 0 0 0 0 0 0 0 GPRESSURE: 147600 0 0 0 0 0 0 0 0 0 PRESSAVG: 147600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147600 0 0 0 0 0 0 0 0 0 ENERGY: 147600 2845.5432 3315.7246 3219.5765 299.3550 -40.8839 -703.9078 0.0000 9532.0858 4441.2567 22908.7501 304.1979 18467.4934 22948.3352 302.6925 PRESSURE: 147700 0 0 0 0 0 0 0 0 0 GPRESSURE: 147700 0 0 0 0 0 0 0 0 0 PRESSAVG: 147700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147700 0 0 0 0 0 0 0 0 0 ENERGY: 147700 2837.7449 3341.4276 3233.5643 302.4189 -40.5370 -745.7181 0.0000 9551.3055 4415.5601 22895.7662 302.4379 18480.2061 22935.1883 303.6721 PRESSURE: 147800 0 0 0 0 0 0 0 0 0 GPRESSURE: 147800 0 0 0 0 0 0 0 0 0 PRESSAVG: 147800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147800 0 0 0 0 0 0 0 0 0 ENERGY: 147800 2804.7214 3297.0782 3282.3605 298.4069 -41.1141 -794.5459 0.0000 9565.0764 4447.4240 22859.4074 304.6203 18411.9834 22900.3137 302.2353 PRESSURE: 147900 0 0 0 0 0 0 0 0 0 GPRESSURE: 147900 0 0 0 0 0 0 0 0 0 PRESSAVG: 147900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147900 0 0 0 0 0 0 0 0 0 ENERGY: 147900 2841.4986 3261.2174 3276.2632 323.1004 -42.6913 -779.6551 0.0000 9577.5332 4332.7668 22790.0332 296.7670 18457.2664 22834.1719 300.8181 PRESSURE: 148000 0 0 0 0 0 0 0 0 0 GPRESSURE: 148000 0 0 0 0 0 0 0 0 0 PRESSAVG: 148000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148000 0 0 0 0 0 0 0 0 0 TIMING: 148000 CPU: 2222.7, 0.0144187/step Wall: 2236.66, 0.0145059/step, 0.217589 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 2903.6353 3270.4596 3258.0277 306.0067 -42.9311 -830.2701 0.0000 9553.1370 4289.0341 22707.0993 293.7716 18418.0652 22746.8957 298.0044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 148000 WRITING COORDINATES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 148100 0 0 0 0 0 0 0 0 0 GPRESSURE: 148100 0 0 0 0 0 0 0 0 0 PRESSAVG: 148100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148100 0 0 0 0 0 0 0 0 0 ENERGY: 148100 2872.2682 3259.1332 3281.8732 283.4153 -42.9675 -745.6177 0.0000 9534.1783 4305.9469 22748.2299 294.9300 18442.2831 22790.0037 297.9765 PRESSURE: 148200 0 0 0 0 0 0 0 0 0 GPRESSURE: 148200 0 0 0 0 0 0 0 0 0 PRESSAVG: 148200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148200 0 0 0 0 0 0 0 0 0 ENERGY: 148200 2883.7879 3321.4939 3266.8929 292.9639 -42.3754 -871.4162 0.0000 9541.4010 4382.0020 22774.7501 300.1393 18392.7481 22815.4340 298.6157 LDB: ============= START OF LOAD BALANCING ============== 2241.09 LDB: ============== END OF LOAD BALANCING =============== 2241.09 LDB: =============== DONE WITH MIGRATION ================ 2241.09 PRESSURE: 148300 0 0 0 0 0 0 0 0 0 GPRESSURE: 148300 0 0 0 0 0 0 0 0 0 PRESSAVG: 148300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148300 0 0 0 0 0 0 0 0 0 ENERGY: 148300 2863.7161 3305.3009 3263.6428 291.1351 -42.7381 -815.5652 0.0000 9544.7160 4366.1883 22776.3959 299.0562 18410.2076 22819.1517 299.5430 LDB: ============= START OF LOAD BALANCING ============== 2242.55 LDB: ============== END OF LOAD BALANCING =============== 2242.55 LDB: =============== DONE WITH MIGRATION ================ 2242.55 PRESSURE: 148400 0 0 0 0 0 0 0 0 0 GPRESSURE: 148400 0 0 0 0 0 0 0 0 0 PRESSAVG: 148400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148400 0 0 0 0 0 0 0 0 0 ENERGY: 148400 2899.9272 3300.7933 3282.0347 296.5401 -41.5958 -878.9943 0.0000 9548.4650 4341.4518 22748.6222 297.3619 18407.1704 22787.7996 299.9463 PRESSURE: 148500 0 0 0 0 0 0 0 0 0 GPRESSURE: 148500 0 0 0 0 0 0 0 0 0 PRESSAVG: 148500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148500 0 0 0 0 0 0 0 0 0 ENERGY: 148500 2818.3313 3315.6764 3296.5805 323.5144 -41.3569 -809.1804 0.0000 9541.9611 4311.9649 22757.4913 295.3422 18445.5265 22798.8515 298.6918 PRESSURE: 148600 0 0 0 0 0 0 0 0 0 GPRESSURE: 148600 0 0 0 0 0 0 0 0 0 PRESSAVG: 148600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148600 0 0 0 0 0 0 0 0 0 ENERGY: 148600 2861.6109 3253.3030 3302.0076 314.8052 -42.0467 -840.0031 0.0000 9552.9994 4332.8097 22735.4859 296.7700 18402.6762 22776.7473 297.3262 PRESSURE: 148700 0 0 0 0 0 0 0 0 0 GPRESSURE: 148700 0 0 0 0 0 0 0 0 0 PRESSAVG: 148700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148700 0 0 0 0 0 0 0 0 0 ENERGY: 148700 2855.6559 3264.8332 3308.2642 299.7866 -40.5680 -765.4260 0.0000 9542.6570 4316.0646 22781.2674 295.6230 18465.2029 22818.3983 298.3826 PRESSURE: 148800 0 0 0 0 0 0 0 0 0 GPRESSURE: 148800 0 0 0 0 0 0 0 0 0 PRESSAVG: 148800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148800 0 0 0 0 0 0 0 0 0 ENERGY: 148800 2896.5720 3216.2216 3297.8857 295.3786 -41.9298 -840.3838 0.0000 9542.5021 4433.4443 22799.6905 303.6628 18366.2462 22841.1793 300.2491 PRESSURE: 148900 0 0 0 0 0 0 0 0 0 GPRESSURE: 148900 0 0 0 0 0 0 0 0 0 PRESSAVG: 148900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148900 0 0 0 0 0 0 0 0 0 ENERGY: 148900 2854.1187 3248.4895 3302.3283 310.9623 -41.5901 -791.1939 0.0000 9531.3633 4362.1755 22776.6536 298.7813 18414.4782 22818.5553 299.1530 PRESSURE: 149000 0 0 0 0 0 0 0 0 0 GPRESSURE: 149000 0 0 0 0 0 0 0 0 0 PRESSAVG: 149000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149000 0 0 0 0 0 0 0 0 0 TIMING: 149000 CPU: 2237.08, 0.014371/step Wall: 2251.12, 0.0144583/step, 0.212858 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 2831.9525 3311.4777 3259.3403 306.6525 -38.4439 -751.6491 0.0000 9536.1961 4401.5633 22857.0894 301.4792 18455.5262 22890.8285 299.5472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 149000 WRITING COORDINATES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 149100 0 0 0 0 0 0 0 0 0 GPRESSURE: 149100 0 0 0 0 0 0 0 0 0 PRESSAVG: 149100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149100 0 0 0 0 0 0 0 0 0 ENERGY: 149100 2796.9506 3220.9704 3302.4607 291.9402 -39.9240 -782.2059 0.0000 9552.0341 4389.9396 22732.1657 300.6830 18342.2260 22773.6554 302.2242 PRESSURE: 149200 0 0 0 0 0 0 0 0 0 GPRESSURE: 149200 0 0 0 0 0 0 0 0 0 PRESSAVG: 149200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149200 0 0 0 0 0 0 0 0 0 ENERGY: 149200 2805.1166 3275.0625 3302.4887 305.1501 -41.3561 -786.2413 0.0000 9568.6518 4310.1068 22738.9792 295.2150 18428.8723 22775.3736 297.5660 PRESSURE: 149300 0 0 0 0 0 0 0 0 0 GPRESSURE: 149300 0 0 0 0 0 0 0 0 0 PRESSAVG: 149300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149300 0 0 0 0 0 0 0 0 0 ENERGY: 149300 2864.9510 3250.3985 3268.7454 301.5537 -40.6266 -794.5876 0.0000 9564.2127 4354.4800 22769.1271 298.2543 18414.6471 22811.0277 298.3716 PRESSURE: 149400 0 0 0 0 0 0 0 0 0 GPRESSURE: 149400 0 0 0 0 0 0 0 0 0 PRESSAVG: 149400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149400 0 0 0 0 0 0 0 0 0 ENERGY: 149400 2815.8175 3292.2563 3316.3364 308.9665 -40.5451 -784.1345 0.0000 9547.6851 4353.4195 22809.8017 298.1816 18456.3822 22849.6047 300.0536 PRESSURE: 149500 0 0 0 0 0 0 0 0 0 GPRESSURE: 149500 0 0 0 0 0 0 0 0 0 PRESSAVG: 149500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149500 0 0 0 0 0 0 0 0 0 ENERGY: 149500 2866.3438 3300.0588 3256.8472 306.8337 -40.4498 -774.7400 0.0000 9541.5015 4348.6886 22805.0837 297.8576 18456.3950 22839.5382 301.4254 PRESSURE: 149600 0 0 0 0 0 0 0 0 0 GPRESSURE: 149600 0 0 0 0 0 0 0 0 0 PRESSAVG: 149600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149600 0 0 0 0 0 0 0 0 0 ENERGY: 149600 2828.5142 3265.1867 3252.8190 323.7088 -41.4433 -741.3975 0.0000 9537.5043 4323.6819 22748.5741 296.1448 18424.8922 22792.6055 299.3814 PRESSURE: 149700 0 0 0 0 0 0 0 0 0 GPRESSURE: 149700 0 0 0 0 0 0 0 0 0 PRESSAVG: 149700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149700 0 0 0 0 0 0 0 0 0 ENERGY: 149700 2806.7983 3160.0746 3299.6711 309.0742 -41.8849 -788.2073 0.0000 9539.4024 4409.3377 22694.2659 302.0117 18284.9282 22735.5016 297.7185 PRESSURE: 149800 0 0 0 0 0 0 0 0 0 GPRESSURE: 149800 0 0 0 0 0 0 0 0 0 PRESSAVG: 149800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149800 0 0 0 0 0 0 0 0 0 ENERGY: 149800 2858.0324 3252.9101 3277.9012 303.5594 -40.5274 -793.9331 0.0000 9532.5612 4352.2365 22742.7405 298.1006 18390.5040 22779.0503 298.0298 PRESSURE: 149900 0 0 0 0 0 0 0 0 0 GPRESSURE: 149900 0 0 0 0 0 0 0 0 0 PRESSAVG: 149900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149900 0 0 0 0 0 0 0 0 0 ENERGY: 149900 2864.1178 3240.3790 3285.7717 282.9042 -41.5515 -764.3830 0.0000 9522.1897 4268.8686 22658.2964 292.3904 18389.4279 22700.4659 296.2071 PRESSURE: 150000 0 0 0 0 0 0 0 0 0 GPRESSURE: 150000 0 0 0 0 0 0 0 0 0 PRESSAVG: 150000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150000 0 0 0 0 0 0 0 0 0 TIMING: 150000 CPU: 2251.79, 0.0147178/step Wall: 2265.93, 0.0148098/step, 0.213919 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 2842.3610 3197.7255 3281.8839 311.7732 -40.6126 -777.6024 0.0000 9518.2225 4313.0607 22646.8117 295.4173 18333.7510 22684.6872 295.7685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 150100 0 0 0 0 0 0 0 0 0 GPRESSURE: 150100 0 0 0 0 0 0 0 0 0 PRESSAVG: 150100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150100 0 0 0 0 0 0 0 0 0 ENERGY: 150100 2842.2032 3207.1548 3288.4256 296.6400 -40.9968 -774.1081 0.0000 9510.1665 4394.4331 22723.9184 300.9908 18329.4853 22767.6811 296.1476 PRESSURE: 150200 0 0 0 0 0 0 0 0 0 GPRESSURE: 150200 0 0 0 0 0 0 0 0 0 PRESSAVG: 150200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150200 0 0 0 0 0 0 0 0 0 ENERGY: 150200 2864.9774 3269.5729 3297.3047 290.8467 -40.1380 -797.0620 0.0000 9529.2515 4301.9612 22716.7145 294.6571 18414.7532 22756.7156 297.4008 PRESSURE: 150300 0 0 0 0 0 0 0 0 0 GPRESSURE: 150300 0 0 0 0 0 0 0 0 0 PRESSAVG: 150300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150300 0 0 0 0 0 0 0 0 0 ENERGY: 150300 2827.8551 3275.5655 3299.8596 289.6430 -40.7572 -793.5081 0.0000 9555.3091 4315.0375 22729.0046 295.5527 18413.9670 22772.0393 297.1441 PRESSURE: 150400 0 0 0 0 0 0 0 0 0 GPRESSURE: 150400 0 0 0 0 0 0 0 0 0 PRESSAVG: 150400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150400 0 0 0 0 0 0 0 0 0 ENERGY: 150400 2828.0815 3239.8675 3247.6107 300.4844 -42.8107 -769.7059 0.0000 9558.7998 4362.3865 22724.7139 298.7958 18362.3274 22764.3122 298.8349 PRESSURE: 150500 0 0 0 0 0 0 0 0 0 GPRESSURE: 150500 0 0 0 0 0 0 0 0 0 PRESSAVG: 150500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150500 0 0 0 0 0 0 0 0 0 ENERGY: 150500 2808.2957 3277.0706 3253.5276 303.8731 -43.6644 -796.1806 0.0000 9562.7087 4379.2679 22744.8985 299.9521 18365.6306 22791.9186 298.7537 PRESSURE: 150600 0 0 0 0 0 0 0 0 0 GPRESSURE: 150600 0 0 0 0 0 0 0 0 0 PRESSAVG: 150600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150600 0 0 0 0 0 0 0 0 0 ENERGY: 150600 2863.3704 3305.1500 3264.5198 294.0595 -41.8400 -795.9155 0.0000 9554.6975 4381.4092 22825.4508 300.0987 18444.0416 22862.3695 300.6641 PRESSURE: 150700 0 0 0 0 0 0 0 0 0 GPRESSURE: 150700 0 0 0 0 0 0 0 0 0 PRESSAVG: 150700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150700 0 0 0 0 0 0 0 0 0 ENERGY: 150700 2842.4395 3334.3209 3264.3410 312.3403 -40.7656 -800.8467 0.0000 9564.6932 4328.4941 22805.0168 296.4744 18476.5227 22844.9507 300.7383 PRESSURE: 150800 0 0 0 0 0 0 0 0 0 GPRESSURE: 150800 0 0 0 0 0 0 0 0 0 PRESSAVG: 150800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150800 0 0 0 0 0 0 0 0 0 ENERGY: 150800 2861.6792 3290.3420 3308.2516 301.9311 -41.2947 -815.3510 0.0000 9579.9258 4389.7659 22875.2499 300.6711 18485.4840 22918.0301 300.9716 PRESSURE: 150900 0 0 0 0 0 0 0 0 0 GPRESSURE: 150900 0 0 0 0 0 0 0 0 0 PRESSAVG: 150900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150900 0 0 0 0 0 0 0 0 0 ENERGY: 150900 2873.5967 3263.2563 3256.3413 304.0215 -41.8113 -815.5872 0.0000 9567.4984 4381.7535 22789.0692 300.1223 18407.3157 22837.7468 300.1284 PRESSURE: 151000 0 0 0 0 0 0 0 0 0 GPRESSURE: 151000 0 0 0 0 0 0 0 0 0 PRESSAVG: 151000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151000 0 0 0 0 0 0 0 0 0 TIMING: 151000 CPU: 2266.48, 0.0146854/step Wall: 2280.71, 0.0147769/step, 0.209339 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 2901.4549 3196.3503 3269.7539 309.8089 -41.4553 -786.3654 0.0000 9553.2044 4389.3765 22792.1282 300.6444 18402.7517 22832.4794 300.4059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 151000 WRITING COORDINATES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151100 0 0 0 0 0 0 0 0 0 GPRESSURE: 151100 0 0 0 0 0 0 0 0 0 PRESSAVG: 151100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151100 0 0 0 0 0 0 0 0 0 ENERGY: 151100 2832.5000 3307.0068 3264.4283 291.9464 -40.5477 -783.3759 0.0000 9539.0016 4446.4961 22857.4557 304.5568 18410.9595 22899.9548 301.6588 PRESSURE: 151200 0 0 0 0 0 0 0 0 0 GPRESSURE: 151200 0 0 0 0 0 0 0 0 0 PRESSAVG: 151200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151200 0 0 0 0 0 0 0 0 0 ENERGY: 151200 2904.0390 3369.5365 3273.1815 302.7070 -41.9177 -836.9939 0.0000 9530.7961 4363.4875 22864.8361 298.8712 18501.3486 22905.1819 301.7072 PRESSURE: 151300 0 0 0 0 0 0 0 0 0 GPRESSURE: 151300 0 0 0 0 0 0 0 0 0 PRESSAVG: 151300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151300 0 0 0 0 0 0 0 0 0 ENERGY: 151300 2848.9048 3322.3881 3260.3061 281.0842 -41.1014 -775.6336 0.0000 9540.1420 4344.2151 22780.3054 297.5512 18436.0903 22824.3811 300.6247 PRESSURE: 151400 0 0 0 0 0 0 0 0 0 GPRESSURE: 151400 0 0 0 0 0 0 0 0 0 PRESSAVG: 151400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151400 0 0 0 0 0 0 0 0 0 ENERGY: 151400 2836.4428 3242.1282 3275.2333 296.9948 -41.6012 -764.9914 0.0000 9567.8558 4292.3334 22704.3958 293.9976 18412.0623 22743.4635 298.8318 PRESSURE: 151500 0 0 0 0 0 0 0 0 0 GPRESSURE: 151500 0 0 0 0 0 0 0 0 0 PRESSAVG: 151500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151500 0 0 0 0 0 0 0 0 0 ENERGY: 151500 2853.2248 3257.3342 3266.1132 304.0453 -42.2994 -822.9160 0.0000 9575.3994 4282.7065 22673.6080 293.3382 18390.9015 22718.3672 297.2543 PRESSURE: 151600 0 0 0 0 0 0 0 0 0 GPRESSURE: 151600 0 0 0 0 0 0 0 0 0 PRESSAVG: 151600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151600 0 0 0 0 0 0 0 0 0 ENERGY: 151600 2872.8908 3273.6075 3263.9396 281.3815 -41.7976 -861.1321 0.0000 9556.5901 4321.4269 22666.9067 295.9903 18345.4798 22711.2291 294.4634 PRESSURE: 151700 0 0 0 0 0 0 0 0 0 GPRESSURE: 151700 0 0 0 0 0 0 0 0 0 PRESSAVG: 151700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151700 0 0 0 0 0 0 0 0 0 ENERGY: 151700 2814.1092 3257.1250 3256.9212 328.6791 -40.1106 -801.6780 0.0000 9546.3330 4339.2368 22700.6157 297.2102 18361.3789 22743.0189 296.5089 PRESSURE: 151800 0 0 0 0 0 0 0 0 0 GPRESSURE: 151800 0 0 0 0 0 0 0 0 0 PRESSAVG: 151800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151800 0 0 0 0 0 0 0 0 0 ENERGY: 151800 2808.9829 3237.7771 3283.9688 301.2241 -41.4500 -792.1552 0.0000 9522.3239 4297.9450 22618.6166 294.3820 18320.6716 22663.0929 295.3213 PRESSURE: 151900 0 0 0 0 0 0 0 0 0 GPRESSURE: 151900 0 0 0 0 0 0 0 0 0 PRESSAVG: 151900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151900 0 0 0 0 0 0 0 0 0 ENERGY: 151900 2883.4593 3280.9545 3298.4112 291.2647 -40.2008 -855.6716 0.0000 9517.1732 4275.9766 22651.3672 292.8773 18375.3906 22692.4200 295.5088 PRESSURE: 152000 0 0 0 0 0 0 0 0 0 GPRESSURE: 152000 0 0 0 0 0 0 0 0 0 PRESSAVG: 152000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152000 0 0 0 0 0 0 0 0 0 TIMING: 152000 CPU: 2281.08, 0.014601/step Wall: 2295.4, 0.0146917/step, 0.204051 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 2808.4968 3317.6580 3277.7034 298.3345 -41.4709 -774.0481 0.0000 9524.8047 4274.2263 22685.7047 292.7574 18411.4784 22717.5326 296.1999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 152000 WRITING COORDINATES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 152100 0 0 0 0 0 0 0 0 0 GPRESSURE: 152100 0 0 0 0 0 0 0 0 0 PRESSAVG: 152100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152100 0 0 0 0 0 0 0 0 0 ENERGY: 152100 2836.5636 3268.8416 3241.5375 310.5427 -41.7928 -820.8229 0.0000 9543.0765 4335.5340 22673.4803 296.9566 18337.9463 22715.1734 295.2984 PRESSURE: 152200 0 0 0 0 0 0 0 0 0 GPRESSURE: 152200 0 0 0 0 0 0 0 0 0 PRESSAVG: 152200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152200 0 0 0 0 0 0 0 0 0 ENERGY: 152200 2806.7458 3290.6150 3278.6241 295.9437 -40.7485 -779.8763 0.0000 9571.5692 4358.7667 22781.6399 298.5479 18422.8731 22817.7860 297.1508 LDB: ============= START OF LOAD BALANCING ============== 2300 LDB: ============== END OF LOAD BALANCING =============== 2300 LDB: =============== DONE WITH MIGRATION ================ 2300 PRESSURE: 152300 0 0 0 0 0 0 0 0 0 GPRESSURE: 152300 0 0 0 0 0 0 0 0 0 PRESSAVG: 152300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152300 0 0 0 0 0 0 0 0 0 ENERGY: 152300 2880.0051 3282.0158 3262.6447 320.2765 -40.9798 -823.8431 0.0000 9574.6518 4343.5034 22798.2745 297.5024 18454.7711 22836.6751 300.2126 LDB: ============= START OF LOAD BALANCING ============== 2301.49 LDB: ============== END OF LOAD BALANCING =============== 2301.49 LDB: =============== DONE WITH MIGRATION ================ 2301.49 PRESSURE: 152400 0 0 0 0 0 0 0 0 0 GPRESSURE: 152400 0 0 0 0 0 0 0 0 0 PRESSAVG: 152400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152400 0 0 0 0 0 0 0 0 0 ENERGY: 152400 2874.4955 3275.9212 3288.5436 298.3149 -40.9351 -804.7819 0.0000 9568.3981 4328.1824 22788.1386 296.4530 18459.9562 22826.2453 298.9143 PRESSURE: 152500 0 0 0 0 0 0 0 0 0 GPRESSURE: 152500 0 0 0 0 0 0 0 0 0 PRESSAVG: 152500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152500 0 0 0 0 0 0 0 0 0 ENERGY: 152500 2807.3354 3234.3435 3279.0485 311.0597 -39.2903 -831.5113 0.0000 9558.1587 4380.3469 22699.4912 300.0260 18319.1443 22739.8371 298.7334 PRESSURE: 152600 0 0 0 0 0 0 0 0 0 GPRESSURE: 152600 0 0 0 0 0 0 0 0 0 PRESSAVG: 152600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152600 0 0 0 0 0 0 0 0 0 ENERGY: 152600 2714.0427 3281.4814 3293.9517 288.9245 -40.5034 -736.5334 0.0000 9517.3475 4392.7749 22711.4859 300.8772 18318.7110 22748.9231 296.7871 PRESSURE: 152700 0 0 0 0 0 0 0 0 0 GPRESSURE: 152700 0 0 0 0 0 0 0 0 0 PRESSAVG: 152700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152700 0 0 0 0 0 0 0 0 0 ENERGY: 152700 2819.9890 3301.5764 3281.9534 308.4656 -39.8702 -774.8932 0.0000 9521.9358 4247.9983 22667.1552 290.9609 18419.1569 22710.2674 296.9930 PRESSURE: 152800 0 0 0 0 0 0 0 0 0 GPRESSURE: 152800 0 0 0 0 0 0 0 0 0 PRESSAVG: 152800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152800 0 0 0 0 0 0 0 0 0 ENERGY: 152800 2806.1710 3268.1464 3298.1718 310.0707 -40.9014 -835.9522 0.0000 9554.0560 4307.9830 22667.7453 295.0695 18359.7624 22707.2211 296.0549 PRESSURE: 152900 0 0 0 0 0 0 0 0 0 GPRESSURE: 152900 0 0 0 0 0 0 0 0 0 PRESSAVG: 152900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152900 0 0 0 0 0 0 0 0 0 ENERGY: 152900 2837.2479 3312.7326 3273.7652 301.6447 -40.5268 -840.1151 0.0000 9562.6721 4285.1358 22692.5564 293.5046 18407.4206 22733.2970 295.5925 PRESSURE: 153000 0 0 0 0 0 0 0 0 0 GPRESSURE: 153000 0 0 0 0 0 0 0 0 0 PRESSAVG: 153000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153000 0 0 0 0 0 0 0 0 0 TIMING: 153000 CPU: 2295.91, 0.0148312/step Wall: 2310.32, 0.0149225/step, 0.203111 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 2850.5295 3287.5370 3301.1723 311.2479 -40.4177 -870.3013 0.0000 9567.8383 4330.6811 22738.2869 296.6242 18407.6058 22780.7817 297.2701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 153000 WRITING COORDINATES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 153100 0 0 0 0 0 0 0 0 0 GPRESSURE: 153100 0 0 0 0 0 0 0 0 0 PRESSAVG: 153100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153100 0 0 0 0 0 0 0 0 0 ENERGY: 153100 2849.4647 3301.7421 3301.6131 295.8940 -41.8076 -862.0957 0.0000 9551.6612 4414.7092 22811.1809 302.3796 18396.4717 22856.4111 299.9220 PRESSURE: 153200 0 0 0 0 0 0 0 0 0 GPRESSURE: 153200 0 0 0 0 0 0 0 0 0 PRESSAVG: 153200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153200 0 0 0 0 0 0 0 0 0 ENERGY: 153200 2870.9141 3292.1868 3258.3162 316.8525 -41.5867 -778.7756 0.0000 9528.2154 4425.2288 22871.3514 303.1001 18446.1226 22917.8616 301.2901 PRESSURE: 153300 0 0 0 0 0 0 0 0 0 GPRESSURE: 153300 0 0 0 0 0 0 0 0 0 PRESSAVG: 153300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153300 0 0 0 0 0 0 0 0 0 ENERGY: 153300 2806.2087 3266.1027 3270.7925 309.3871 -42.3943 -757.5009 0.0000 9534.9482 4383.4301 22770.9740 300.2372 18387.5439 22812.9263 301.1107 PRESSURE: 153400 0 0 0 0 0 0 0 0 0 GPRESSURE: 153400 0 0 0 0 0 0 0 0 0 PRESSAVG: 153400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153400 0 0 0 0 0 0 0 0 0 ENERGY: 153400 2813.4755 3341.7031 3328.5726 291.6925 -41.5380 -813.7945 0.0000 9554.0713 4353.6596 22827.8421 298.1981 18474.1825 22864.1906 299.3749 PRESSURE: 153500 0 0 0 0 0 0 0 0 0 GPRESSURE: 153500 0 0 0 0 0 0 0 0 0 PRESSAVG: 153500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153500 0 0 0 0 0 0 0 0 0 ENERGY: 153500 2831.0516 3346.3255 3287.0016 316.9267 -41.5344 -863.6805 0.0000 9545.5038 4436.6994 22858.2936 303.8858 18421.5942 22900.6660 300.7192 PRESSURE: 153600 0 0 0 0 0 0 0 0 0 GPRESSURE: 153600 0 0 0 0 0 0 0 0 0 PRESSAVG: 153600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153600 0 0 0 0 0 0 0 0 0 ENERGY: 153600 2924.8003 3241.2846 3253.1134 290.3254 -43.3943 -836.1258 0.0000 9551.8609 4476.5090 22858.3734 306.6125 18381.8644 22901.3939 301.8779 PRESSURE: 153700 0 0 0 0 0 0 0 0 0 GPRESSURE: 153700 0 0 0 0 0 0 0 0 0 PRESSAVG: 153700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153700 0 0 0 0 0 0 0 0 0 ENERGY: 153700 2918.4590 3250.4835 3287.1657 293.3626 -42.3367 -797.4058 0.0000 9564.0134 4321.8758 22795.6176 296.0211 18473.7418 22840.4301 300.6092 PRESSURE: 153800 0 0 0 0 0 0 0 0 0 GPRESSURE: 153800 0 0 0 0 0 0 0 0 0 PRESSAVG: 153800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153800 0 0 0 0 0 0 0 0 0 ENERGY: 153800 2810.6829 3293.1928 3268.9690 312.3922 -42.7066 -804.2163 0.0000 9554.9677 4403.3036 22796.5854 301.5984 18393.2818 22838.9111 298.9595 PRESSURE: 153900 0 0 0 0 0 0 0 0 0 GPRESSURE: 153900 0 0 0 0 0 0 0 0 0 PRESSAVG: 153900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153900 0 0 0 0 0 0 0 0 0 ENERGY: 153900 2802.2640 3297.6369 3272.8062 294.5575 -42.4781 -716.6616 0.0000 9545.2617 4361.6048 22814.9914 298.7423 18453.3866 22846.5688 301.9344 PRESSURE: 154000 0 0 0 0 0 0 0 0 0 GPRESSURE: 154000 0 0 0 0 0 0 0 0 0 PRESSAVG: 154000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154000 0 0 0 0 0 0 0 0 0 TIMING: 154000 CPU: 2310.65, 0.0147393/step Wall: 2325.15, 0.0148307/step, 0.197742 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 2844.5896 3261.0419 3240.9889 312.2897 -40.0895 -740.4561 0.0000 9547.0280 4358.1172 22783.5097 298.5034 18425.3925 22818.0526 301.2896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 154000 WRITING COORDINATES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 154100 0 0 0 0 0 0 0 0 0 GPRESSURE: 154100 0 0 0 0 0 0 0 0 0 PRESSAVG: 154100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154100 0 0 0 0 0 0 0 0 0 ENERGY: 154100 2855.7166 3328.3141 3247.5232 299.6812 -40.4579 -855.6323 0.0000 9570.7444 4326.0434 22731.9327 296.3065 18405.8894 22776.1293 299.3028 PRESSURE: 154200 0 0 0 0 0 0 0 0 0 GPRESSURE: 154200 0 0 0 0 0 0 0 0 0 PRESSAVG: 154200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154200 0 0 0 0 0 0 0 0 0 ENERGY: 154200 2853.6513 3293.9202 3236.3432 297.5601 -41.7068 -764.2740 0.0000 9563.4838 4331.6341 22770.6120 296.6895 18438.9778 22807.8926 297.6772 PRESSURE: 154300 0 0 0 0 0 0 0 0 0 GPRESSURE: 154300 0 0 0 0 0 0 0 0 0 PRESSAVG: 154300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154300 0 0 0 0 0 0 0 0 0 ENERGY: 154300 2830.1026 3271.7341 3273.4488 292.6340 -41.4490 -805.1859 0.0000 9567.2472 4344.4575 22732.9894 297.5678 18388.5319 22777.6213 298.5587 PRESSURE: 154400 0 0 0 0 0 0 0 0 0 GPRESSURE: 154400 0 0 0 0 0 0 0 0 0 PRESSAVG: 154400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154400 0 0 0 0 0 0 0 0 0 ENERGY: 154400 2893.4054 3288.1480 3244.6630 318.1708 -41.7566 -774.6957 0.0000 9569.5552 4332.0207 22829.5106 296.7159 18497.4899 22865.1506 297.7825 PRESSURE: 154500 0 0 0 0 0 0 0 0 0 GPRESSURE: 154500 0 0 0 0 0 0 0 0 0 PRESSAVG: 154500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154500 0 0 0 0 0 0 0 0 0 ENERGY: 154500 2852.8551 3292.2524 3310.4218 305.5563 -42.8952 -810.3704 0.0000 9553.8046 4314.6079 22776.2326 295.5233 18461.6247 22821.2329 298.7983 PRESSURE: 154600 0 0 0 0 0 0 0 0 0 GPRESSURE: 154600 0 0 0 0 0 0 0 0 0 PRESSAVG: 154600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154600 0 0 0 0 0 0 0 0 0 ENERGY: 154600 2902.4403 3297.8968 3243.7341 300.0505 -41.6850 -786.6596 0.0000 9555.1557 4321.2911 22792.2239 295.9810 18470.9328 22833.1315 298.7613 PRESSURE: 154700 0 0 0 0 0 0 0 0 0 GPRESSURE: 154700 0 0 0 0 0 0 0 0 0 PRESSAVG: 154700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154700 0 0 0 0 0 0 0 0 0 ENERGY: 154700 2874.8286 3258.5815 3276.6845 294.2963 -42.6752 -778.9637 0.0000 9533.3278 4297.4712 22713.5511 294.3495 18416.0798 22750.1165 298.6675 PRESSURE: 154800 0 0 0 0 0 0 0 0 0 GPRESSURE: 154800 0 0 0 0 0 0 0 0 0 PRESSAVG: 154800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154800 0 0 0 0 0 0 0 0 0 ENERGY: 154800 2806.8145 3277.3285 3268.8387 314.1370 -41.6727 -789.0785 0.0000 9559.5464 4363.5638 22759.4778 298.8764 18395.9140 22802.1116 298.2154 PRESSURE: 154900 0 0 0 0 0 0 0 0 0 GPRESSURE: 154900 0 0 0 0 0 0 0 0 0 PRESSAVG: 154900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154900 0 0 0 0 0 0 0 0 0 ENERGY: 154900 2805.4718 3277.1714 3228.0825 278.8053 -41.0314 -784.6527 0.0000 9565.8838 4352.3307 22682.0615 298.1070 18329.7307 22721.4055 296.2384 PRESSURE: 155000 0 0 0 0 0 0 0 0 0 GPRESSURE: 155000 0 0 0 0 0 0 0 0 0 PRESSAVG: 155000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155000 0 0 0 0 0 0 0 0 0 TIMING: 155000 CPU: 2325.45, 0.0147969/step Wall: 2340.04, 0.0148878/step, 0.194369 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 2891.6576 3246.2748 3235.7063 309.8061 -41.1226 -770.9353 0.0000 9565.1049 4235.6367 22672.1285 290.1142 18436.4917 22714.4069 297.5799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155100 0 0 0 0 0 0 0 0 0 GPRESSURE: 155100 0 0 0 0 0 0 0 0 0 PRESSAVG: 155100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155100 0 0 0 0 0 0 0 0 0 ENERGY: 155100 2854.7771 3231.9244 3274.6668 310.2434 -41.5946 -832.0883 0.0000 9581.6410 4308.1602 22687.7300 295.0816 18379.5698 22723.1016 294.0944 PRESSURE: 155200 0 0 0 0 0 0 0 0 0 GPRESSURE: 155200 0 0 0 0 0 0 0 0 0 PRESSAVG: 155200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155200 0 0 0 0 0 0 0 0 0 ENERGY: 155200 2847.6635 3208.5175 3265.3150 292.7803 -40.5346 -784.7783 0.0000 9583.7679 4316.7102 22689.4414 295.6673 18372.7312 22723.4865 295.9460 PRESSURE: 155300 0 0 0 0 0 0 0 0 0 GPRESSURE: 155300 0 0 0 0 0 0 0 0 0 PRESSAVG: 155300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155300 0 0 0 0 0 0 0 0 0 ENERGY: 155300 2837.3413 3287.2580 3239.5825 300.1906 -38.5697 -753.3290 0.0000 9554.2818 4371.2661 22798.0216 299.4040 18426.7555 22835.6273 298.6865 PRESSURE: 155400 0 0 0 0 0 0 0 0 0 GPRESSURE: 155400 0 0 0 0 0 0 0 0 0 PRESSAVG: 155400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155400 0 0 0 0 0 0 0 0 0 ENERGY: 155400 2784.2938 3275.3477 3250.4883 312.0781 -39.7299 -777.3031 0.0000 9559.1755 4343.4011 22707.7515 297.4954 18364.3504 22748.8779 297.9094 PRESSURE: 155500 0 0 0 0 0 0 0 0 0 GPRESSURE: 155500 0 0 0 0 0 0 0 0 0 PRESSAVG: 155500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155500 0 0 0 0 0 0 0 0 0 ENERGY: 155500 2801.5312 3240.0213 3236.9725 306.0950 -39.3063 -808.4974 0.0000 9570.5762 4370.4848 22677.8774 299.3505 18307.3926 22719.3013 296.9212 PRESSURE: 155600 0 0 0 0 0 0 0 0 0 GPRESSURE: 155600 0 0 0 0 0 0 0 0 0 PRESSAVG: 155600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155600 0 0 0 0 0 0 0 0 0 ENERGY: 155600 2794.6092 3275.4454 3216.8751 302.6602 -36.9392 -800.8563 0.0000 9556.8524 4327.9003 22636.5471 296.4337 18308.6468 22678.9674 296.4932 PRESSURE: 155700 0 0 0 0 0 0 0 0 0 GPRESSURE: 155700 0 0 0 0 0 0 0 0 0 PRESSAVG: 155700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155700 0 0 0 0 0 0 0 0 0 ENERGY: 155700 2819.4177 3234.8069 3267.9340 290.3665 -39.3166 -759.4251 0.0000 9573.2130 4202.1387 22589.1352 287.8198 18386.9965 22619.8042 294.4134 PRESSURE: 155800 0 0 0 0 0 0 0 0 0 GPRESSURE: 155800 0 0 0 0 0 0 0 0 0 PRESSAVG: 155800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155800 0 0 0 0 0 0 0 0 0 ENERGY: 155800 2859.4795 3238.0300 3291.8783 302.8489 -39.9518 -824.5440 0.0000 9561.3590 4309.1965 22698.2964 295.1526 18389.0999 22737.4277 294.4840 PRESSURE: 155900 0 0 0 0 0 0 0 0 0 GPRESSURE: 155900 0 0 0 0 0 0 0 0 0 PRESSAVG: 155900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155900 0 0 0 0 0 0 0 0 0 ENERGY: 155900 2891.7801 3215.4013 3282.8908 292.4565 -37.7983 -829.0982 0.0000 9570.3132 4363.3994 22749.3448 298.8652 18385.9454 22791.4878 297.3822 PRESSURE: 156000 0 0 0 0 0 0 0 0 0 GPRESSURE: 156000 0 0 0 0 0 0 0 0 0 PRESSAVG: 156000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156000 0 0 0 0 0 0 0 0 0 TIMING: 156000 CPU: 2340.39, 0.0149432/step Wall: 2355.08, 0.0150342/step, 0.192104 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 2835.0582 3293.7443 3261.4092 296.1879 -40.9869 -799.1921 0.0000 9576.4762 4288.9094 22711.6063 293.7631 18422.6969 22751.7467 296.5632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 156000 WRITING COORDINATES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156100 0 0 0 0 0 0 0 0 0 GPRESSURE: 156100 0 0 0 0 0 0 0 0 0 PRESSAVG: 156100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156100 0 0 0 0 0 0 0 0 0 ENERGY: 156100 2846.9097 3259.9128 3219.9683 304.9295 -40.4541 -754.2387 0.0000 9572.7134 4328.9264 22738.6672 296.5040 18409.7409 22780.5403 297.7949 PRESSURE: 156200 0 0 0 0 0 0 0 0 0 GPRESSURE: 156200 0 0 0 0 0 0 0 0 0 PRESSAVG: 156200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156200 0 0 0 0 0 0 0 0 0 ENERGY: 156200 2877.2436 3259.6635 3262.4143 299.8034 -40.1422 -810.7220 0.0000 9582.3778 4302.3578 22732.9963 294.6842 18430.6384 22769.1565 297.5109 LDB: ============= START OF LOAD BALANCING ============== 2359.55 LDB: ============== END OF LOAD BALANCING =============== 2359.55 LDB: =============== DONE WITH MIGRATION ================ 2359.55 PRESSURE: 156300 0 0 0 0 0 0 0 0 0 GPRESSURE: 156300 0 0 0 0 0 0 0 0 0 PRESSAVG: 156300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156300 0 0 0 0 0 0 0 0 0 ENERGY: 156300 2848.2468 3239.7184 3278.4150 313.2070 -38.5069 -776.0194 0.0000 9550.5686 4267.6565 22683.2861 292.3074 18415.6296 22721.8365 297.5841 LDB: ============= START OF LOAD BALANCING ============== 2361.04 LDB: ============== END OF LOAD BALANCING =============== 2361.04 LDB: =============== DONE WITH MIGRATION ================ 2361.04 PRESSURE: 156400 0 0 0 0 0 0 0 0 0 GPRESSURE: 156400 0 0 0 0 0 0 0 0 0 PRESSAVG: 156400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156400 0 0 0 0 0 0 0 0 0 ENERGY: 156400 2795.4106 3245.7099 3285.2514 277.3011 -39.2081 -749.3446 0.0000 9530.4202 4335.8566 22681.3971 296.9787 18345.5405 22723.2675 296.0460 PRESSURE: 156500 0 0 0 0 0 0 0 0 0 GPRESSURE: 156500 0 0 0 0 0 0 0 0 0 PRESSAVG: 156500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156500 0 0 0 0 0 0 0 0 0 ENERGY: 156500 2820.3469 3304.6932 3258.8598 295.7780 -38.2336 -800.7560 0.0000 9535.9169 4293.0842 22669.6893 294.0490 18376.6052 22709.2430 294.8117 PRESSURE: 156600 0 0 0 0 0 0 0 0 0 GPRESSURE: 156600 0 0 0 0 0 0 0 0 0 PRESSAVG: 156600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156600 0 0 0 0 0 0 0 0 0 ENERGY: 156600 2795.5073 3238.8603 3252.8207 305.0113 -38.1317 -785.0688 0.0000 9544.6451 4354.0128 22667.6569 298.2223 18313.6441 22708.4001 295.2939 PRESSURE: 156700 0 0 0 0 0 0 0 0 0 GPRESSURE: 156700 0 0 0 0 0 0 0 0 0 PRESSAVG: 156700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156700 0 0 0 0 0 0 0 0 0 ENERGY: 156700 2790.4907 3289.5114 3252.6392 302.9788 -38.1224 -800.0415 0.0000 9559.2024 4320.3962 22677.0550 295.9197 18356.6587 22715.2838 294.9330 PRESSURE: 156800 0 0 0 0 0 0 0 0 0 GPRESSURE: 156800 0 0 0 0 0 0 0 0 0 PRESSAVG: 156800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156800 0 0 0 0 0 0 0 0 0 ENERGY: 156800 2846.4118 3289.9597 3271.4027 289.6324 -38.9601 -846.7240 0.0000 9589.0806 4284.5540 22685.3571 293.4648 18400.8031 22722.4278 294.7993 PRESSURE: 156900 0 0 0 0 0 0 0 0 0 GPRESSURE: 156900 0 0 0 0 0 0 0 0 0 PRESSAVG: 156900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156900 0 0 0 0 0 0 0 0 0 ENERGY: 156900 2851.0711 3257.2995 3259.2599 308.9251 -39.1256 -859.3113 0.0000 9588.9858 4336.1601 22703.2646 296.9995 18367.1045 22737.8904 295.8000 PRESSURE: 157000 0 0 0 0 0 0 0 0 0 GPRESSURE: 157000 0 0 0 0 0 0 0 0 0 PRESSAVG: 157000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157000 0 0 0 0 0 0 0 0 0 TIMING: 157000 CPU: 2354.92, 0.014532/step Wall: 2369.69, 0.0146171/step, 0.182714 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 2757.5108 3248.2640 3236.0410 296.7561 -39.3967 -797.0580 0.0000 9586.1618 4462.7039 22750.9828 305.6669 18288.2789 22796.1536 298.0265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 157000 WRITING COORDINATES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 157100 0 0 0 0 0 0 0 0 0 GPRESSURE: 157100 0 0 0 0 0 0 0 0 0 PRESSAVG: 157100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157100 0 0 0 0 0 0 0 0 0 ENERGY: 157100 2865.6134 3241.0618 3276.1076 291.1855 -41.1006 -873.5722 0.0000 9582.8659 4401.1123 22743.2738 301.4483 18342.1615 22789.3534 298.3933 PRESSURE: 157200 0 0 0 0 0 0 0 0 0 GPRESSURE: 157200 0 0 0 0 0 0 0 0 0 PRESSAVG: 157200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157200 0 0 0 0 0 0 0 0 0 ENERGY: 157200 2858.8770 3281.9109 3282.1516 309.7529 -40.7831 -824.8244 0.0000 9567.2153 4339.4248 22773.7251 297.2231 18434.3004 22822.2305 298.4964 PRESSURE: 157300 0 0 0 0 0 0 0 0 0 GPRESSURE: 157300 0 0 0 0 0 0 0 0 0 PRESSAVG: 157300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157300 0 0 0 0 0 0 0 0 0 ENERGY: 157300 2845.1432 3263.4566 3310.0419 293.3624 -40.0023 -803.1145 0.0000 9574.1610 4348.7487 22791.7970 297.8617 18443.0483 22833.9823 297.6843 PRESSURE: 157400 0 0 0 0 0 0 0 0 0 GPRESSURE: 157400 0 0 0 0 0 0 0 0 0 PRESSAVG: 157400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157400 0 0 0 0 0 0 0 0 0 ENERGY: 157400 2830.5915 3267.8192 3276.9024 302.0927 -39.7928 -800.1323 0.0000 9577.5680 4350.1766 22765.2253 297.9595 18415.0487 22799.5599 300.4848 PRESSURE: 157500 0 0 0 0 0 0 0 0 0 GPRESSURE: 157500 0 0 0 0 0 0 0 0 0 PRESSAVG: 157500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157500 0 0 0 0 0 0 0 0 0 ENERGY: 157500 2843.9314 3253.4696 3272.2535 331.1458 -39.2332 -891.3232 0.0000 9564.1112 4458.1970 22792.5520 305.3582 18334.3551 22835.3168 298.6845 PRESSURE: 157600 0 0 0 0 0 0 0 0 0 GPRESSURE: 157600 0 0 0 0 0 0 0 0 0 PRESSAVG: 157600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157600 0 0 0 0 0 0 0 0 0 ENERGY: 157600 2814.7609 3282.3963 3283.8584 290.2073 -38.7084 -777.7304 0.0000 9552.9119 4393.7128 22801.4089 300.9415 18407.6960 22842.2531 299.1709 PRESSURE: 157700 0 0 0 0 0 0 0 0 0 GPRESSURE: 157700 0 0 0 0 0 0 0 0 0 PRESSAVG: 157700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157700 0 0 0 0 0 0 0 0 0 ENERGY: 157700 2816.7209 3296.0294 3303.6990 308.7898 -40.2859 -793.5820 0.0000 9559.2418 4362.7203 22813.3335 298.8187 18450.6131 22856.3616 299.9240 PRESSURE: 157800 0 0 0 0 0 0 0 0 0 GPRESSURE: 157800 0 0 0 0 0 0 0 0 0 PRESSAVG: 157800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157800 0 0 0 0 0 0 0 0 0 ENERGY: 157800 2848.3658 3253.9041 3296.1885 304.2334 -38.0426 -763.8047 0.0000 9563.8507 4374.6911 22839.3862 299.6386 18464.6951 22873.6592 300.5019 PRESSURE: 157900 0 0 0 0 0 0 0 0 0 GPRESSURE: 157900 0 0 0 0 0 0 0 0 0 PRESSAVG: 157900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157900 0 0 0 0 0 0 0 0 0 ENERGY: 157900 2815.8684 3282.3281 3280.9305 305.7091 -37.1743 -777.9619 0.0000 9564.5792 4288.9242 22723.2033 293.7641 18434.2792 22763.8348 298.9727 PRESSURE: 158000 0 0 0 0 0 0 0 0 0 GPRESSURE: 158000 0 0 0 0 0 0 0 0 0 PRESSAVG: 158000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158000 0 0 0 0 0 0 0 0 0 TIMING: 158000 CPU: 2369.71, 0.0147879/step Wall: 2384.57, 0.0148791/step, 0.181856 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 2825.7988 3231.0252 3264.0898 283.8632 -38.9026 -818.3076 0.0000 9562.9789 4398.8170 22709.3628 301.2911 18310.5458 22753.4976 296.9190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 158100 0 0 0 0 0 0 0 0 0 GPRESSURE: 158100 0 0 0 0 0 0 0 0 0 PRESSAVG: 158100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158100 0 0 0 0 0 0 0 0 0 ENERGY: 158100 2869.4781 3237.7495 3246.2382 308.7710 -38.9924 -830.6442 0.0000 9571.2530 4342.6694 22706.5226 297.4453 18363.8532 22749.1385 296.7986 PRESSURE: 158200 0 0 0 0 0 0 0 0 0 GPRESSURE: 158200 0 0 0 0 0 0 0 0 0 PRESSAVG: 158200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158200 0 0 0 0 0 0 0 0 0 ENERGY: 158200 2789.8483 3328.6188 3259.4781 308.8231 -38.7826 -788.9292 0.0000 9561.6651 4282.0605 22702.7819 293.2940 18420.7215 22741.3957 297.1474 PRESSURE: 158300 0 0 0 0 0 0 0 0 0 GPRESSURE: 158300 0 0 0 0 0 0 0 0 0 PRESSAVG: 158300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158300 0 0 0 0 0 0 0 0 0 ENERGY: 158300 2801.1879 3236.4606 3278.4388 280.7346 -37.8965 -802.4631 0.0000 9569.3738 4401.7697 22727.6058 301.4933 18325.8361 22765.1468 297.8247 PRESSURE: 158400 0 0 0 0 0 0 0 0 0 GPRESSURE: 158400 0 0 0 0 0 0 0 0 0 PRESSAVG: 158400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158400 0 0 0 0 0 0 0 0 0 ENERGY: 158400 2863.7650 3273.1818 3281.9321 319.4823 -39.2131 -803.7841 0.0000 9582.4885 4343.2181 22821.0706 297.4829 18477.8524 22860.9546 299.2506 PRESSURE: 158500 0 0 0 0 0 0 0 0 0 GPRESSURE: 158500 0 0 0 0 0 0 0 0 0 PRESSAVG: 158500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158500 0 0 0 0 0 0 0 0 0 ENERGY: 158500 2840.4750 3256.8017 3214.8479 298.2030 -39.7229 -800.8802 0.0000 9579.8468 4495.7466 22845.3180 307.9301 18349.5713 22888.8780 302.2597 PRESSURE: 158600 0 0 0 0 0 0 0 0 0 GPRESSURE: 158600 0 0 0 0 0 0 0 0 0 PRESSAVG: 158600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158600 0 0 0 0 0 0 0 0 0 ENERGY: 158600 2859.0154 3225.6101 3262.2995 322.8967 -37.2462 -790.9406 0.0000 9560.8831 4419.4172 22821.9353 302.7020 18402.5181 22857.9847 299.4487 PRESSURE: 158700 0 0 0 0 0 0 0 0 0 GPRESSURE: 158700 0 0 0 0 0 0 0 0 0 PRESSAVG: 158700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158700 0 0 0 0 0 0 0 0 0 ENERGY: 158700 2833.3973 3289.1866 3266.4647 293.6653 -39.6877 -762.3234 0.0000 9557.0332 4350.2048 22787.9407 297.9614 18437.7359 22828.0675 301.1974 PRESSURE: 158800 0 0 0 0 0 0 0 0 0 GPRESSURE: 158800 0 0 0 0 0 0 0 0 0 PRESSAVG: 158800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158800 0 0 0 0 0 0 0 0 0 ENERGY: 158800 2818.1563 3285.0903 3269.5932 304.2145 -37.9755 -806.1790 0.0000 9562.8950 4375.2616 22771.0564 299.6777 18395.7948 22814.6247 299.3201 PRESSURE: 158900 0 0 0 0 0 0 0 0 0 GPRESSURE: 158900 0 0 0 0 0 0 0 0 0 PRESSAVG: 158900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158900 0 0 0 0 0 0 0 0 0 ENERGY: 158900 2827.0311 3260.8989 3258.2080 303.2211 -37.3889 -768.2672 0.0000 9552.7805 4411.8847 22808.3682 302.1861 18396.4835 22850.2732 299.9020 PRESSURE: 159000 0 0 0 0 0 0 0 0 0 GPRESSURE: 159000 0 0 0 0 0 0 0 0 0 PRESSAVG: 159000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159000 0 0 0 0 0 0 0 0 0 TIMING: 159000 CPU: 2384.67, 0.014957/step Wall: 2399.62, 0.015049/step, 0.179752 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 2801.6166 3254.9681 3278.1688 309.9056 -39.8036 -792.1645 0.0000 9560.1347 4476.8480 22849.6737 306.6357 18372.8257 22882.6117 302.6315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 159000 WRITING COORDINATES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 159100 0 0 0 0 0 0 0 0 0 GPRESSURE: 159100 0 0 0 0 0 0 0 0 0 PRESSAVG: 159100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159100 0 0 0 0 0 0 0 0 0 ENERGY: 159100 2853.2168 3270.1008 3277.4257 313.6730 -38.5068 -823.3878 0.0000 9568.3757 4376.8600 22797.7574 299.7871 18420.8974 22844.1698 300.2337 PRESSURE: 159200 0 0 0 0 0 0 0 0 0 GPRESSURE: 159200 0 0 0 0 0 0 0 0 0 PRESSAVG: 159200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159200 0 0 0 0 0 0 0 0 0 ENERGY: 159200 2812.9376 3311.1776 3231.0291 308.0367 -38.7207 -853.9104 0.0000 9578.9847 4426.1236 22775.6581 303.1614 18349.5345 22824.8340 299.3347 PRESSURE: 159300 0 0 0 0 0 0 0 0 0 GPRESSURE: 159300 0 0 0 0 0 0 0 0 0 PRESSAVG: 159300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159300 0 0 0 0 0 0 0 0 0 ENERGY: 159300 2788.3854 3192.3628 3294.9280 302.0662 -38.0257 -777.0880 0.0000 9575.5486 4431.4758 22769.6532 303.5280 18338.1774 22807.1711 298.1623 PRESSURE: 159400 0 0 0 0 0 0 0 0 0 GPRESSURE: 159400 0 0 0 0 0 0 0 0 0 PRESSAVG: 159400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159400 0 0 0 0 0 0 0 0 0 ENERGY: 159400 2887.2419 3301.7819 3254.4174 314.0353 -38.3925 -895.3156 0.0000 9595.8492 4400.1202 22819.7376 301.3803 18419.6175 22855.5750 300.1626 PRESSURE: 159500 0 0 0 0 0 0 0 0 0 GPRESSURE: 159500 0 0 0 0 0 0 0 0 0 PRESSAVG: 159500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159500 0 0 0 0 0 0 0 0 0 ENERGY: 159500 2850.5925 3279.5807 3260.4254 298.4668 -38.3495 -784.8593 0.0000 9571.8734 4361.8620 22799.5919 298.7599 18437.7299 22839.9680 300.7164 PRESSURE: 159600 0 0 0 0 0 0 0 0 0 GPRESSURE: 159600 0 0 0 0 0 0 0 0 0 PRESSAVG: 159600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159600 0 0 0 0 0 0 0 0 0 ENERGY: 159600 2871.9406 3288.7403 3255.3394 312.7254 -39.3263 -775.7166 0.0000 9536.1629 4391.3679 22841.2336 300.7808 18449.8657 22877.9403 301.7700 PRESSURE: 159700 0 0 0 0 0 0 0 0 0 GPRESSURE: 159700 0 0 0 0 0 0 0 0 0 PRESSAVG: 159700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159700 0 0 0 0 0 0 0 0 0 ENERGY: 159700 2792.1507 3257.2268 3295.8074 289.5670 -39.4632 -767.6509 0.0000 9532.0911 4400.4360 22760.1648 301.4019 18359.7288 22802.1852 299.7907 PRESSURE: 159800 0 0 0 0 0 0 0 0 0 GPRESSURE: 159800 0 0 0 0 0 0 0 0 0 PRESSAVG: 159800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159800 0 0 0 0 0 0 0 0 0 ENERGY: 159800 2827.5839 3343.6032 3255.9614 300.0050 -38.3637 -831.5965 0.0000 9558.2250 4395.7411 22811.1594 301.0804 18415.4183 22853.3332 299.7741 PRESSURE: 159900 0 0 0 0 0 0 0 0 0 GPRESSURE: 159900 0 0 0 0 0 0 0 0 0 PRESSAVG: 159900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159900 0 0 0 0 0 0 0 0 0 ENERGY: 159900 2813.6358 3290.6199 3278.0445 285.6827 -39.9704 -768.0328 0.0000 9569.0388 4381.8995 22810.9181 300.1323 18429.0186 22852.8797 299.9809 PRESSURE: 160000 0 0 0 0 0 0 0 0 0 GPRESSURE: 160000 0 0 0 0 0 0 0 0 0 PRESSAVG: 160000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160000 0 0 0 0 0 0 0 0 0 TIMING: 160000 CPU: 2400.04, 0.0153736/step Wall: 2415.09, 0.0154715/step, 0.1805 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 2837.0983 3275.6026 3262.3744 309.7653 -38.3220 -784.9471 0.0000 9571.2864 4383.0478 22815.9057 300.2110 18432.8579 22854.7641 300.4884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 160100 0 0 0 0 0 0 0 0 0 GPRESSURE: 160100 0 0 0 0 0 0 0 0 0 PRESSAVG: 160100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160100 0 0 0 0 0 0 0 0 0 ENERGY: 160100 2884.8233 3288.8919 3249.0962 311.2248 -40.2937 -829.8907 0.0000 9582.6834 4355.3078 22801.8430 298.3110 18446.5352 22842.5353 300.0517 PRESSURE: 160200 0 0 0 0 0 0 0 0 0 GPRESSURE: 160200 0 0 0 0 0 0 0 0 0 PRESSAVG: 160200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160200 0 0 0 0 0 0 0 0 0 ENERGY: 160200 2867.0522 3274.2245 3251.4483 314.8476 -39.5991 -797.6709 0.0000 9572.7001 4412.2940 22855.2968 302.2141 18443.0028 22890.0709 299.9186 LDB: ============= START OF LOAD BALANCING ============== 2419.6 LDB: ============== END OF LOAD BALANCING =============== 2419.6 LDB: =============== DONE WITH MIGRATION ================ 2419.6 PRESSURE: 160300 0 0 0 0 0 0 0 0 0 GPRESSURE: 160300 0 0 0 0 0 0 0 0 0 PRESSAVG: 160300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160300 0 0 0 0 0 0 0 0 0 ENERGY: 160300 2873.2170 3290.6058 3299.9891 296.3654 -38.0766 -847.1133 0.0000 9573.5669 4455.4977 22904.0520 305.1733 18448.5543 22945.4540 302.2422 LDB: ============= START OF LOAD BALANCING ============== 2421.05 LDB: ============== END OF LOAD BALANCING =============== 2421.05 LDB: =============== DONE WITH MIGRATION ================ 2421.05 PRESSURE: 160400 0 0 0 0 0 0 0 0 0 GPRESSURE: 160400 0 0 0 0 0 0 0 0 0 PRESSAVG: 160400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160400 0 0 0 0 0 0 0 0 0 ENERGY: 160400 2908.2622 3278.0248 3284.2833 297.0669 -38.4622 -860.4770 0.0000 9560.3608 4386.1353 22815.1941 300.4224 18429.0588 22855.7726 302.2617 PRESSURE: 160500 0 0 0 0 0 0 0 0 0 GPRESSURE: 160500 0 0 0 0 0 0 0 0 0 PRESSAVG: 160500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160500 0 0 0 0 0 0 0 0 0 ENERGY: 160500 2875.7689 3231.2811 3276.2686 316.1506 -38.3208 -773.8215 0.0000 9548.0349 4409.6432 22845.0049 302.0326 18435.3617 22889.7384 300.8007 PRESSURE: 160600 0 0 0 0 0 0 0 0 0 GPRESSURE: 160600 0 0 0 0 0 0 0 0 0 PRESSAVG: 160600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160600 0 0 0 0 0 0 0 0 0 ENERGY: 160600 2841.6943 3241.0349 3270.9106 303.1238 -38.5179 -716.0650 0.0000 9558.5276 4329.7376 22790.4459 296.5596 18460.7083 22823.5390 300.7240 PRESSURE: 160700 0 0 0 0 0 0 0 0 0 GPRESSURE: 160700 0 0 0 0 0 0 0 0 0 PRESSAVG: 160700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160700 0 0 0 0 0 0 0 0 0 ENERGY: 160700 2867.3993 3249.5190 3247.3950 298.4366 -39.8203 -769.4875 0.0000 9533.6220 4357.0205 22744.0846 298.4283 18387.0641 22783.2647 299.4441 PRESSURE: 160800 0 0 0 0 0 0 0 0 0 GPRESSURE: 160800 0 0 0 0 0 0 0 0 0 PRESSAVG: 160800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160800 0 0 0 0 0 0 0 0 0 ENERGY: 160800 2810.1662 3267.6373 3251.4133 299.4861 -38.9126 -821.2023 0.0000 9542.0002 4405.3066 22715.8949 301.7356 18310.5883 22757.9678 300.1052 PRESSURE: 160900 0 0 0 0 0 0 0 0 0 GPRESSURE: 160900 0 0 0 0 0 0 0 0 0 PRESSAVG: 160900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160900 0 0 0 0 0 0 0 0 0 ENERGY: 160900 2822.6524 3281.7902 3295.0970 313.7326 -37.0702 -792.2307 0.0000 9531.2352 4346.3444 22761.5511 297.6970 18415.2066 22804.6592 298.7486 PRESSURE: 161000 0 0 0 0 0 0 0 0 0 GPRESSURE: 161000 0 0 0 0 0 0 0 0 0 PRESSAVG: 161000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161000 0 0 0 0 0 0 0 0 0 TIMING: 161000 CPU: 2414.61, 0.0145672/step Wall: 2429.75, 0.0146572/step, 0.166929 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 2816.0859 3327.3899 3246.8343 299.3689 -37.1549 -786.8111 0.0000 9529.6237 4450.0456 22845.3822 304.7999 18395.3366 22887.8942 301.8059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 161000 WRITING COORDINATES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 161100 0 0 0 0 0 0 0 0 0 GPRESSURE: 161100 0 0 0 0 0 0 0 0 0 PRESSAVG: 161100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161100 0 0 0 0 0 0 0 0 0 ENERGY: 161100 2827.0625 3280.1966 3278.1083 301.0143 -37.9895 -740.0434 0.0000 9523.3795 4462.7982 22894.5265 305.6734 18431.7283 22934.9063 301.8881 PRESSURE: 161200 0 0 0 0 0 0 0 0 0 GPRESSURE: 161200 0 0 0 0 0 0 0 0 0 PRESSAVG: 161200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161200 0 0 0 0 0 0 0 0 0 ENERGY: 161200 2835.5334 3317.2333 3319.9811 308.4935 -37.2622 -797.9034 0.0000 9526.3486 4361.1270 22833.5513 298.7095 18472.4242 22873.7640 301.5708 PRESSURE: 161300 0 0 0 0 0 0 0 0 0 GPRESSURE: 161300 0 0 0 0 0 0 0 0 0 PRESSAVG: 161300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161300 0 0 0 0 0 0 0 0 0 ENERGY: 161300 2817.6226 3275.5339 3283.9353 325.3587 -39.2719 -780.2296 0.0000 9531.4215 4448.7315 22863.1020 304.7099 18414.3705 22900.2724 302.2459 PRESSURE: 161400 0 0 0 0 0 0 0 0 0 GPRESSURE: 161400 0 0 0 0 0 0 0 0 0 PRESSAVG: 161400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161400 0 0 0 0 0 0 0 0 0 ENERGY: 161400 2877.0468 3309.3170 3311.3781 297.0142 -40.2203 -834.2267 0.0000 9546.0431 4442.3552 22908.7074 304.2731 18466.3522 22948.5893 303.9263 PRESSURE: 161500 0 0 0 0 0 0 0 0 0 GPRESSURE: 161500 0 0 0 0 0 0 0 0 0 PRESSAVG: 161500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161500 0 0 0 0 0 0 0 0 0 ENERGY: 161500 2899.0084 3252.1653 3275.9515 304.6691 -40.1395 -801.1444 0.0000 9559.3970 4463.2831 22913.1905 305.7066 18449.9075 22954.4447 303.9257 PRESSURE: 161600 0 0 0 0 0 0 0 0 0 GPRESSURE: 161600 0 0 0 0 0 0 0 0 0 PRESSAVG: 161600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161600 0 0 0 0 0 0 0 0 0 ENERGY: 161600 2931.6902 3281.3423 3292.2827 307.0930 -40.1241 -821.9894 0.0000 9565.9558 4361.5508 22877.8013 298.7386 18516.2506 22918.7252 302.2730 PRESSURE: 161700 0 0 0 0 0 0 0 0 0 GPRESSURE: 161700 0 0 0 0 0 0 0 0 0 PRESSAVG: 161700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161700 0 0 0 0 0 0 0 0 0 ENERGY: 161700 2866.7283 3345.5288 3273.2008 318.4461 -38.4963 -782.9635 0.0000 9541.5075 4387.3495 22911.3012 300.5056 18523.9517 22947.3466 304.9938 PRESSURE: 161800 0 0 0 0 0 0 0 0 0 GPRESSURE: 161800 0 0 0 0 0 0 0 0 0 PRESSAVG: 161800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161800 0 0 0 0 0 0 0 0 0 ENERGY: 161800 2858.7280 3331.4972 3299.5474 308.4468 -37.3917 -781.0332 0.0000 9522.5783 4386.9472 22889.3201 300.4780 18502.3729 22924.6044 303.3194 PRESSURE: 161900 0 0 0 0 0 0 0 0 0 GPRESSURE: 161900 0 0 0 0 0 0 0 0 0 PRESSAVG: 161900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161900 0 0 0 0 0 0 0 0 0 ENERGY: 161900 2856.7622 3325.1488 3290.6813 296.8597 -38.1394 -803.9129 0.0000 9508.9824 4395.4970 22831.8791 301.0637 18436.3821 22873.8483 301.8811 PRESSURE: 162000 0 0 0 0 0 0 0 0 0 GPRESSURE: 162000 0 0 0 0 0 0 0 0 0 PRESSAVG: 162000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162000 0 0 0 0 0 0 0 0 0 TIMING: 162000 CPU: 2429.91, 0.0152973/step Wall: 2445.15, 0.0153956/step, 0.171063 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 2891.9872 3279.1873 3259.9632 314.7602 -39.9870 -776.2500 0.0000 9513.7862 4451.7083 22895.1553 304.9138 18443.4471 22938.6686 302.3372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 162000 WRITING COORDINATES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 162100 0 0 0 0 0 0 0 0 0 GPRESSURE: 162100 0 0 0 0 0 0 0 0 0 PRESSAVG: 162100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162100 0 0 0 0 0 0 0 0 0 ENERGY: 162100 2865.1757 3252.7176 3244.0836 327.9158 -39.4234 -762.7441 0.0000 9521.4281 4464.7183 22873.8716 305.8049 18409.1532 22913.0997 303.7751 PRESSURE: 162200 0 0 0 0 0 0 0 0 0 GPRESSURE: 162200 0 0 0 0 0 0 0 0 0 PRESSAVG: 162200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162200 0 0 0 0 0 0 0 0 0 ENERGY: 162200 2848.7093 3378.6175 3283.3438 312.5148 -40.3035 -755.2454 0.0000 9556.8567 4325.1031 22909.5965 296.2421 18584.4934 22940.4861 302.6014 PRESSURE: 162300 0 0 0 0 0 0 0 0 0 GPRESSURE: 162300 0 0 0 0 0 0 0 0 0 PRESSAVG: 162300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162300 0 0 0 0 0 0 0 0 0 ENERGY: 162300 2891.6377 3292.6497 3278.6767 301.8232 -41.3230 -799.8596 0.0000 9541.0760 4421.3740 22886.0548 302.8361 18464.6807 22931.7920 303.9036 PRESSURE: 162400 0 0 0 0 0 0 0 0 0 GPRESSURE: 162400 0 0 0 0 0 0 0 0 0 PRESSAVG: 162400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162400 0 0 0 0 0 0 0 0 0 ENERGY: 162400 2824.9739 3338.2137 3268.9936 305.8377 -40.2333 -790.1553 0.0000 9531.1063 4364.1742 22802.9108 298.9182 18438.7365 22847.8488 302.7719 PRESSURE: 162500 0 0 0 0 0 0 0 0 0 GPRESSURE: 162500 0 0 0 0 0 0 0 0 0 PRESSAVG: 162500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162500 0 0 0 0 0 0 0 0 0 ENERGY: 162500 2864.1002 3377.2450 3253.7672 301.4387 -39.9536 -880.7840 0.0000 9533.8494 4376.3899 22786.0528 299.7549 18409.6629 22831.2549 301.1147 PRESSURE: 162600 0 0 0 0 0 0 0 0 0 GPRESSURE: 162600 0 0 0 0 0 0 0 0 0 PRESSAVG: 162600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162600 0 0 0 0 0 0 0 0 0 ENERGY: 162600 2872.9999 3307.5693 3255.9972 312.4838 -41.2626 -800.2968 0.0000 9555.7126 4338.4275 22801.6309 297.1548 18463.2035 22837.1395 298.9400 PRESSURE: 162700 0 0 0 0 0 0 0 0 0 GPRESSURE: 162700 0 0 0 0 0 0 0 0 0 PRESSAVG: 162700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162700 0 0 0 0 0 0 0 0 0 ENERGY: 162700 2795.3792 3365.9671 3282.6745 317.5328 -41.7039 -790.2421 0.0000 9557.9204 4380.5048 22868.0328 300.0368 18487.5280 22911.6217 300.3234 PRESSURE: 162800 0 0 0 0 0 0 0 0 0 GPRESSURE: 162800 0 0 0 0 0 0 0 0 0 PRESSAVG: 162800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162800 0 0 0 0 0 0 0 0 0 ENERGY: 162800 2829.4382 3264.2901 3279.1833 286.7427 -40.4454 -774.5707 0.0000 9579.3238 4416.1079 22840.0700 302.4754 18423.9620 22878.6675 301.4578 PRESSURE: 162900 0 0 0 0 0 0 0 0 0 GPRESSURE: 162900 0 0 0 0 0 0 0 0 0 PRESSAVG: 162900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162900 0 0 0 0 0 0 0 0 0 ENERGY: 162900 2869.0299 3354.0548 3271.0679 301.3202 -39.8619 -879.9277 0.0000 9565.9871 4303.5617 22745.2319 294.7667 18441.6703 22787.7094 298.4313 PRESSURE: 163000 0 0 0 0 0 0 0 0 0 GPRESSURE: 163000 0 0 0 0 0 0 0 0 0 PRESSAVG: 163000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163000 0 0 0 0 0 0 0 0 0 TIMING: 163000 CPU: 2444.89, 0.0149865/step Wall: 2460.23, 0.0150803/step, 0.16337 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 2843.6913 3264.3763 3265.5273 303.1029 -40.4903 -752.9749 0.0000 9530.2768 4354.6006 22768.1101 298.2625 18413.5095 22807.4652 298.8554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 163000 WRITING COORDINATES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 163100 0 0 0 0 0 0 0 0 0 GPRESSURE: 163100 0 0 0 0 0 0 0 0 0 PRESSAVG: 163100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163100 0 0 0 0 0 0 0 0 0 ENERGY: 163100 2850.2601 3292.1675 3276.0964 296.2735 -40.2874 -762.5286 0.0000 9539.6755 4391.3580 22843.0152 300.7802 18451.6571 22881.0733 299.6948 PRESSURE: 163200 0 0 0 0 0 0 0 0 0 GPRESSURE: 163200 0 0 0 0 0 0 0 0 0 PRESSAVG: 163200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163200 0 0 0 0 0 0 0 0 0 ENERGY: 163200 2889.5451 3285.4707 3263.4180 301.9659 -42.5161 -810.7471 0.0000 9550.8040 4386.2605 22824.2009 300.4310 18437.9405 22870.3472 301.1302 PRESSURE: 163300 0 0 0 0 0 0 0 0 0 GPRESSURE: 163300 0 0 0 0 0 0 0 0 0 PRESSAVG: 163300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163300 0 0 0 0 0 0 0 0 0 ENERGY: 163300 2871.7254 3272.9553 3285.3135 300.1870 -40.4445 -771.7473 0.0000 9543.3108 4372.6731 22833.9732 299.5004 18461.3001 22880.4271 299.7441 PRESSURE: 163400 0 0 0 0 0 0 0 0 0 GPRESSURE: 163400 0 0 0 0 0 0 0 0 0 PRESSAVG: 163400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163400 0 0 0 0 0 0 0 0 0 ENERGY: 163400 2820.2609 3343.5876 3294.0544 292.0022 -41.2427 -791.3752 0.0000 9562.2824 4405.6553 22885.2247 301.7594 18479.5694 22929.4614 301.1933 PRESSURE: 163500 0 0 0 0 0 0 0 0 0 GPRESSURE: 163500 0 0 0 0 0 0 0 0 0 PRESSAVG: 163500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163500 0 0 0 0 0 0 0 0 0 ENERGY: 163500 2795.0968 3271.4074 3337.5491 308.3813 -40.9566 -802.0052 0.0000 9552.1267 4409.8328 22831.4324 302.0456 18421.5996 22874.7941 301.2891 PRESSURE: 163600 0 0 0 0 0 0 0 0 0 GPRESSURE: 163600 0 0 0 0 0 0 0 0 0 PRESSAVG: 163600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163600 0 0 0 0 0 0 0 0 0 ENERGY: 163600 2831.9488 3304.0931 3304.9482 302.8050 -40.5587 -779.5025 0.0000 9552.9138 4409.7831 22886.4307 302.0422 18476.6477 22926.0209 301.7703 PRESSURE: 163700 0 0 0 0 0 0 0 0 0 GPRESSURE: 163700 0 0 0 0 0 0 0 0 0 PRESSAVG: 163700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163700 0 0 0 0 0 0 0 0 0 ENERGY: 163700 2837.2635 3274.8300 3312.3436 297.7985 -42.2429 -793.5331 0.0000 9552.7281 4361.1979 22800.3856 298.7144 18439.1877 22844.5836 301.2167 PRESSURE: 163800 0 0 0 0 0 0 0 0 0 GPRESSURE: 163800 0 0 0 0 0 0 0 0 0 PRESSAVG: 163800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163800 0 0 0 0 0 0 0 0 0 ENERGY: 163800 2820.9940 3286.5453 3308.6145 309.9289 -42.7143 -783.6834 0.0000 9535.4994 4369.8416 22805.0259 299.3064 18435.1844 22846.5370 299.7554 PRESSURE: 163900 0 0 0 0 0 0 0 0 0 GPRESSURE: 163900 0 0 0 0 0 0 0 0 0 PRESSAVG: 163900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163900 0 0 0 0 0 0 0 0 0 ENERGY: 163900 2839.0337 3305.5781 3289.9964 299.0114 -41.9079 -757.3079 0.0000 9516.3792 4355.2926 22806.0758 298.3099 18450.7832 22844.1562 299.6178 PRESSURE: 164000 0 0 0 0 0 0 0 0 0 GPRESSURE: 164000 0 0 0 0 0 0 0 0 0 PRESSAVG: 164000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164000 0 0 0 0 0 0 0 0 0 TIMING: 164000 CPU: 2459.67, 0.0147772/step Wall: 2475.1, 0.0148702/step, 0.156963 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 2820.4499 3235.2527 3282.7677 303.6305 -40.2564 -739.8114 0.0000 9509.6009 4426.3709 22798.0048 303.1783 18371.6338 22843.7831 300.6434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 164000 WRITING COORDINATES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 164100 0 0 0 0 0 0 0 0 0 GPRESSURE: 164100 0 0 0 0 0 0 0 0 0 PRESSAVG: 164100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164100 0 0 0 0 0 0 0 0 0 ENERGY: 164100 2836.0122 3222.2328 3240.9932 321.1202 -41.4677 -768.3478 0.0000 9544.4491 4323.4377 22678.4296 296.1281 18354.9919 22721.3833 298.2080 PRESSURE: 164200 0 0 0 0 0 0 0 0 0 GPRESSURE: 164200 0 0 0 0 0 0 0 0 0 PRESSAVG: 164200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164200 0 0 0 0 0 0 0 0 0 ENERGY: 164200 2829.8330 3240.0289 3289.6605 293.3293 -42.0650 -820.6457 0.0000 9585.8415 4354.0148 22729.9973 298.2224 18375.9826 22765.2424 295.1083 LDB: ============= START OF LOAD BALANCING ============== 2479.82 LDB: ============== END OF LOAD BALANCING =============== 2479.82 LDB: =============== DONE WITH MIGRATION ================ 2479.82 PRESSURE: 164300 0 0 0 0 0 0 0 0 0 GPRESSURE: 164300 0 0 0 0 0 0 0 0 0 PRESSAVG: 164300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164300 0 0 0 0 0 0 0 0 0 ENERGY: 164300 2878.2657 3279.6306 3291.0326 298.9861 -42.4315 -883.5367 0.0000 9555.6699 4334.4417 22712.0584 296.8818 18377.6167 22751.0679 296.1320 LDB: ============= START OF LOAD BALANCING ============== 2481.31 LDB: ============== END OF LOAD BALANCING =============== 2481.31 LDB: =============== DONE WITH MIGRATION ================ 2481.31 PRESSURE: 164400 0 0 0 0 0 0 0 0 0 GPRESSURE: 164400 0 0 0 0 0 0 0 0 0 PRESSAVG: 164400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164400 0 0 0 0 0 0 0 0 0 ENERGY: 164400 2907.1426 3340.2257 3279.8093 289.6879 -40.2117 -865.0088 0.0000 9539.9698 4300.7496 22752.3644 294.5741 18451.6148 22786.9702 296.5092 PRESSURE: 164500 0 0 0 0 0 0 0 0 0 GPRESSURE: 164500 0 0 0 0 0 0 0 0 0 PRESSAVG: 164500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164500 0 0 0 0 0 0 0 0 0 ENERGY: 164500 2804.3821 3217.5428 3286.3673 292.5988 -39.0834 -802.0702 0.0000 9516.4880 4311.6761 22587.9015 295.3225 18276.2253 22626.7993 295.0386 PRESSURE: 164600 0 0 0 0 0 0 0 0 0 GPRESSURE: 164600 0 0 0 0 0 0 0 0 0 PRESSAVG: 164600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164600 0 0 0 0 0 0 0 0 0 ENERGY: 164600 2785.1606 3274.9099 3231.4461 294.7873 -40.8476 -815.8050 0.0000 9528.9654 4328.3446 22586.9613 296.4641 18258.6167 22630.8866 293.3657 PRESSURE: 164700 0 0 0 0 0 0 0 0 0 GPRESSURE: 164700 0 0 0 0 0 0 0 0 0 PRESSAVG: 164700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164700 0 0 0 0 0 0 0 0 0 ENERGY: 164700 2809.5482 3287.5416 3215.7505 306.2247 -39.2705 -779.9700 0.0000 9523.2955 4330.3742 22653.4943 296.6032 18323.1201 22690.4332 295.5420 PRESSURE: 164800 0 0 0 0 0 0 0 0 0 GPRESSURE: 164800 0 0 0 0 0 0 0 0 0 PRESSAVG: 164800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164800 0 0 0 0 0 0 0 0 0 ENERGY: 164800 2825.4748 3243.5297 3263.8281 296.3070 -39.2509 -803.0344 0.0000 9511.5289 4379.2176 22677.6008 299.9486 18298.3833 22716.0586 295.9847 PRESSURE: 164900 0 0 0 0 0 0 0 0 0 GPRESSURE: 164900 0 0 0 0 0 0 0 0 0 PRESSAVG: 164900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164900 0 0 0 0 0 0 0 0 0 ENERGY: 164900 2868.5188 3286.2375 3247.2844 288.3934 -38.4011 -811.6798 0.0000 9520.2805 4319.1756 22679.8094 295.8361 18360.6338 22720.4622 296.0288 PRESSURE: 165000 0 0 0 0 0 0 0 0 0 GPRESSURE: 165000 0 0 0 0 0 0 0 0 0 PRESSAVG: 165000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165000 0 0 0 0 0 0 0 0 0 TIMING: 165000 CPU: 2474.54, 0.0148672/step Wall: 2490.06, 0.0149598/step, 0.153753 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 2886.2682 3250.8399 3250.9643 311.7299 -39.3417 -808.0079 0.0000 9558.2360 4308.6739 22719.3624 295.1168 18410.6885 22759.5413 297.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 165100 0 0 0 0 0 0 0 0 0 GPRESSURE: 165100 0 0 0 0 0 0 0 0 0 PRESSAVG: 165100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165100 0 0 0 0 0 0 0 0 0 ENERGY: 165100 2902.1624 3290.5839 3265.7217 301.2357 -40.4799 -828.6469 0.0000 9578.9551 4321.2700 22790.8019 295.9796 18469.5319 22831.2524 298.2391 PRESSURE: 165200 0 0 0 0 0 0 0 0 0 GPRESSURE: 165200 0 0 0 0 0 0 0 0 0 PRESSAVG: 165200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165200 0 0 0 0 0 0 0 0 0 ENERGY: 165200 2834.5116 3268.5936 3257.3336 313.7509 -41.3079 -838.0064 0.0000 9574.3013 4398.8900 22768.0668 301.2961 18369.1768 22812.1327 298.8373 PRESSURE: 165300 0 0 0 0 0 0 0 0 0 GPRESSURE: 165300 0 0 0 0 0 0 0 0 0 PRESSAVG: 165300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165300 0 0 0 0 0 0 0 0 0 ENERGY: 165300 2844.7615 3251.4099 3271.6236 314.6072 -40.4581 -790.4518 0.0000 9564.5503 4311.8181 22727.8608 295.3322 18416.0427 22763.9479 297.8146 PRESSURE: 165400 0 0 0 0 0 0 0 0 0 GPRESSURE: 165400 0 0 0 0 0 0 0 0 0 PRESSAVG: 165400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165400 0 0 0 0 0 0 0 0 0 ENERGY: 165400 2840.1500 3307.7845 3267.5280 311.1393 -41.4945 -824.0800 0.0000 9569.8849 4322.3858 22753.2982 296.0560 18430.9124 22791.4301 297.7462 PRESSURE: 165500 0 0 0 0 0 0 0 0 0 GPRESSURE: 165500 0 0 0 0 0 0 0 0 0 PRESSAVG: 165500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165500 0 0 0 0 0 0 0 0 0 ENERGY: 165500 2799.3965 3311.9468 3261.5262 291.7437 -39.7207 -785.2167 0.0000 9544.7703 4313.5279 22697.9738 295.4493 18384.4459 22733.6913 297.0066 PRESSURE: 165600 0 0 0 0 0 0 0 0 0 GPRESSURE: 165600 0 0 0 0 0 0 0 0 0 PRESSAVG: 165600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165600 0 0 0 0 0 0 0 0 0 ENERGY: 165600 2826.7027 3238.4941 3265.8933 312.5011 -40.4426 -798.9651 0.0000 9527.0060 4306.6875 22637.8769 294.9808 18331.1895 22678.5899 294.5146 PRESSURE: 165700 0 0 0 0 0 0 0 0 0 GPRESSURE: 165700 0 0 0 0 0 0 0 0 0 PRESSAVG: 165700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165700 0 0 0 0 0 0 0 0 0 ENERGY: 165700 2851.8419 3310.9366 3272.0763 306.9523 -39.2638 -808.7209 0.0000 9521.2147 4335.9122 22750.9493 296.9825 18415.0371 22789.5981 295.6695 PRESSURE: 165800 0 0 0 0 0 0 0 0 0 GPRESSURE: 165800 0 0 0 0 0 0 0 0 0 PRESSAVG: 165800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165800 0 0 0 0 0 0 0 0 0 ENERGY: 165800 2876.8632 3276.4407 3249.4648 298.6300 -38.7745 -858.7335 0.0000 9534.3632 4369.4389 22707.6928 299.2788 18338.2539 22749.2811 296.5043 PRESSURE: 165900 0 0 0 0 0 0 0 0 0 GPRESSURE: 165900 0 0 0 0 0 0 0 0 0 PRESSAVG: 165900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165900 0 0 0 0 0 0 0 0 0 ENERGY: 165900 2814.1972 3350.4823 3271.7322 296.7324 -40.9043 -897.4667 0.0000 9546.9373 4320.2223 22661.9327 295.9078 18341.7103 22701.2644 296.3442 PRESSURE: 166000 0 0 0 0 0 0 0 0 0 GPRESSURE: 166000 0 0 0 0 0 0 0 0 0 PRESSAVG: 166000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166000 0 0 0 0 0 0 0 0 0 TIMING: 166000 CPU: 2489.14, 0.0146018/step Wall: 2504.75, 0.0146944/step, 0.146944 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 2826.4175 3237.8863 3261.4534 310.6255 -40.0490 -811.3762 0.0000 9550.5076 4327.0427 22662.5078 296.3750 18335.4650 22702.3609 296.5937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 166000 WRITING COORDINATES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166100 0 0 0 0 0 0 0 0 0 GPRESSURE: 166100 0 0 0 0 0 0 0 0 0 PRESSAVG: 166100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166100 0 0 0 0 0 0 0 0 0 ENERGY: 166100 2762.9372 3286.6475 3262.9540 282.9058 -38.0221 -730.8782 0.0000 9526.2323 4323.7106 22676.4870 296.1467 18352.7764 22710.1976 296.8789 PRESSURE: 166200 0 0 0 0 0 0 0 0 0 GPRESSURE: 166200 0 0 0 0 0 0 0 0 0 PRESSAVG: 166200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166200 0 0 0 0 0 0 0 0 0 ENERGY: 166200 2791.9910 3282.3818 3248.9456 309.4392 -39.0302 -768.1311 0.0000 9522.9051 4351.3374 22699.8389 298.0390 18348.5014 22737.8599 297.3356 PRESSURE: 166300 0 0 0 0 0 0 0 0 0 GPRESSURE: 166300 0 0 0 0 0 0 0 0 0 PRESSAVG: 166300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166300 0 0 0 0 0 0 0 0 0 ENERGY: 166300 2800.6988 3240.2978 3270.5236 298.4360 -38.9597 -774.7876 0.0000 9536.7587 4352.0533 22685.0211 298.0880 18332.9678 22722.0299 297.3067 PRESSURE: 166400 0 0 0 0 0 0 0 0 0 GPRESSURE: 166400 0 0 0 0 0 0 0 0 0 PRESSAVG: 166400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166400 0 0 0 0 0 0 0 0 0 ENERGY: 166400 2826.1669 3291.3058 3247.1259 308.0886 -39.6447 -847.6520 0.0000 9517.6097 4337.5715 22640.5716 297.0961 18303.0001 22688.4858 295.6397 PRESSURE: 166500 0 0 0 0 0 0 0 0 0 GPRESSURE: 166500 0 0 0 0 0 0 0 0 0 PRESSAVG: 166500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166500 0 0 0 0 0 0 0 0 0 ENERGY: 166500 2828.5361 3251.8599 3261.1368 304.1178 -39.6053 -755.6831 0.0000 9519.5433 4267.6428 22637.5485 292.3065 18369.9056 22671.4075 295.6023 PRESSURE: 166600 0 0 0 0 0 0 0 0 0 GPRESSURE: 166600 0 0 0 0 0 0 0 0 0 PRESSAVG: 166600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166600 0 0 0 0 0 0 0 0 0 ENERGY: 166600 2716.4812 3330.9681 3250.0754 298.4080 -38.8283 -764.9597 0.0000 9515.1498 4300.8775 22608.1721 294.5828 18307.2945 22645.0030 294.7772 PRESSURE: 166700 0 0 0 0 0 0 0 0 0 GPRESSURE: 166700 0 0 0 0 0 0 0 0 0 PRESSAVG: 166700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166700 0 0 0 0 0 0 0 0 0 ENERGY: 166700 2846.1173 3177.9008 3254.2136 289.3790 -38.2166 -785.2989 0.0000 9527.9377 4314.1357 22586.1686 295.4909 18272.0329 22623.9027 293.6215 PRESSURE: 166800 0 0 0 0 0 0 0 0 0 GPRESSURE: 166800 0 0 0 0 0 0 0 0 0 PRESSAVG: 166800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166800 0 0 0 0 0 0 0 0 0 ENERGY: 166800 2875.3913 3214.0826 3250.7879 293.3262 -38.4885 -833.4205 0.0000 9535.2508 4293.6954 22590.6251 294.0909 18296.9297 22635.3130 293.8899 PRESSURE: 166900 0 0 0 0 0 0 0 0 0 GPRESSURE: 166900 0 0 0 0 0 0 0 0 0 PRESSAVG: 166900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166900 0 0 0 0 0 0 0 0 0 ENERGY: 166900 2825.2777 3312.9358 3277.7796 284.2327 -39.1084 -840.9112 0.0000 9522.7778 4326.2829 22669.2669 296.3229 18342.9840 22711.0423 293.7771 PRESSURE: 167000 0 0 0 0 0 0 0 0 0 GPRESSURE: 167000 0 0 0 0 0 0 0 0 0 PRESSAVG: 167000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167000 0 0 0 0 0 0 0 0 0 TIMING: 167000 CPU: 2503.93, 0.0147877/step Wall: 2519.63, 0.0148807/step, 0.144673 hours remaining, 84.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 2888.1623 3281.4240 3284.3758 297.0533 -36.6077 -748.4643 0.0000 9512.4918 4230.6454 22709.0806 289.7724 18478.4352 22744.4573 297.0731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 167000 WRITING COORDINATES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 167100 0 0 0 0 0 0 0 0 0 GPRESSURE: 167100 0 0 0 0 0 0 0 0 0 PRESSAVG: 167100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167100 0 0 0 0 0 0 0 0 0 ENERGY: 167100 2877.7666 3247.1795 3243.6492 306.6934 -37.6398 -767.9907 0.0000 9530.0241 4365.5201 22765.2023 299.0104 18399.6822 22805.3666 298.6003 PRESSURE: 167200 0 0 0 0 0 0 0 0 0 GPRESSURE: 167200 0 0 0 0 0 0 0 0 0 PRESSAVG: 167200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167200 0 0 0 0 0 0 0 0 0 ENERGY: 167200 2848.3826 3265.5470 3268.2195 283.3011 -38.3071 -804.0660 0.0000 9520.2126 4358.3189 22701.6086 298.5172 18343.2897 22741.4853 297.4214 PRESSURE: 167300 0 0 0 0 0 0 0 0 0 GPRESSURE: 167300 0 0 0 0 0 0 0 0 0 PRESSAVG: 167300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167300 0 0 0 0 0 0 0 0 0 ENERGY: 167300 2867.7402 3284.5932 3266.6578 298.6950 -39.2954 -771.1750 0.0000 9501.5429 4288.9661 22697.7246 293.7670 18408.7586 22738.6933 297.2054 PRESSURE: 167400 0 0 0 0 0 0 0 0 0 GPRESSURE: 167400 0 0 0 0 0 0 0 0 0 PRESSAVG: 167400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167400 0 0 0 0 0 0 0 0 0 ENERGY: 167400 2865.4984 3293.7198 3254.1593 305.1167 -37.9782 -764.0167 0.0000 9526.7713 4371.8192 22815.0898 299.4419 18443.2706 22856.0723 298.4375 PRESSURE: 167500 0 0 0 0 0 0 0 0 0 GPRESSURE: 167500 0 0 0 0 0 0 0 0 0 PRESSAVG: 167500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167500 0 0 0 0 0 0 0 0 0 ENERGY: 167500 2862.0090 3267.0733 3277.4946 300.9763 -38.6760 -811.8079 0.0000 9547.0707 4348.1980 22752.3379 297.8240 18404.1399 22794.4605 299.8377 PRESSURE: 167600 0 0 0 0 0 0 0 0 0 GPRESSURE: 167600 0 0 0 0 0 0 0 0 0 PRESSAVG: 167600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167600 0 0 0 0 0 0 0 0 0 ENERGY: 167600 2860.0145 3240.3131 3275.3840 310.0566 -39.3431 -750.0277 0.0000 9544.0388 4301.4521 22741.8883 294.6222 18440.4363 22777.0267 298.8177 PRESSURE: 167700 0 0 0 0 0 0 0 0 0 GPRESSURE: 167700 0 0 0 0 0 0 0 0 0 PRESSAVG: 167700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167700 0 0 0 0 0 0 0 0 0 ENERGY: 167700 2867.2653 3241.7521 3278.2616 300.5301 -40.5094 -797.0757 0.0000 9548.6732 4381.8509 22780.7480 300.1290 18398.8971 22826.5565 298.7143 PRESSURE: 167800 0 0 0 0 0 0 0 0 0 GPRESSURE: 167800 0 0 0 0 0 0 0 0 0 PRESSAVG: 167800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167800 0 0 0 0 0 0 0 0 0 ENERGY: 167800 2841.9475 3311.2265 3294.3804 316.1738 -42.0822 -744.6337 0.0000 9527.7472 4318.9542 22823.7139 295.8210 18504.7597 22862.5856 300.1443 PRESSURE: 167900 0 0 0 0 0 0 0 0 0 GPRESSURE: 167900 0 0 0 0 0 0 0 0 0 PRESSAVG: 167900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167900 0 0 0 0 0 0 0 0 0 ENERGY: 167900 2856.7095 3249.4851 3299.2826 288.1652 -40.4561 -721.8373 0.0000 9514.1469 4419.5429 22865.0388 302.7107 18445.4959 22903.0501 302.0501 PRESSURE: 168000 0 0 0 0 0 0 0 0 0 GPRESSURE: 168000 0 0 0 0 0 0 0 0 0 PRESSAVG: 168000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168000 0 0 0 0 0 0 0 0 0 TIMING: 168000 CPU: 2518.45, 0.0145242/step Wall: 2534.25, 0.0146159/step, 0.138039 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 2871.9110 3287.3768 3294.8518 300.8969 -40.2739 -794.4404 0.0000 9524.0416 4398.8545 22843.2184 301.2936 18444.3639 22879.8792 301.6506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 168100 0 0 0 0 0 0 0 0 0 GPRESSURE: 168100 0 0 0 0 0 0 0 0 0 PRESSAVG: 168100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168100 0 0 0 0 0 0 0 0 0 ENERGY: 168100 2830.8843 3344.9835 3244.7794 283.2395 -40.5784 -799.4770 0.0000 9542.8381 4394.3524 22801.0218 300.9853 18406.6695 22841.9667 301.1251 PRESSURE: 168200 0 0 0 0 0 0 0 0 0 GPRESSURE: 168200 0 0 0 0 0 0 0 0 0 PRESSAVG: 168200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168200 0 0 0 0 0 0 0 0 0 ENERGY: 168200 2907.4979 3283.6161 3277.7559 299.9819 -39.4668 -852.6079 0.0000 9523.4715 4384.2633 22784.5118 300.2942 18400.2485 22829.2188 301.0434 LDB: ============= START OF LOAD BALANCING ============== 2538.66 LDB: ============== END OF LOAD BALANCING =============== 2538.66 LDB: =============== DONE WITH MIGRATION ================ 2538.66 PRESSURE: 168300 0 0 0 0 0 0 0 0 0 GPRESSURE: 168300 0 0 0 0 0 0 0 0 0 PRESSAVG: 168300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168300 0 0 0 0 0 0 0 0 0 ENERGY: 168300 2882.6291 3333.2235 3278.9809 304.5857 -37.3736 -848.5941 0.0000 9541.1070 4365.5566 22820.1150 299.0129 18454.5584 22865.2188 299.8272 LDB: ============= START OF LOAD BALANCING ============== 2540.1 LDB: ============== END OF LOAD BALANCING =============== 2540.1 LDB: =============== DONE WITH MIGRATION ================ 2540.1 PRESSURE: 168400 0 0 0 0 0 0 0 0 0 GPRESSURE: 168400 0 0 0 0 0 0 0 0 0 PRESSAVG: 168400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168400 0 0 0 0 0 0 0 0 0 ENERGY: 168400 2804.9457 3366.7242 3259.2726 282.8038 -39.9903 -814.4729 0.0000 9541.2880 4377.2642 22777.8354 299.8148 18400.5711 22822.1072 300.2414 PRESSURE: 168500 0 0 0 0 0 0 0 0 0 GPRESSURE: 168500 0 0 0 0 0 0 0 0 0 PRESSAVG: 168500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168500 0 0 0 0 0 0 0 0 0 ENERGY: 168500 2794.1064 3323.5954 3287.4055 277.5807 -38.2333 -789.0679 0.0000 9518.8088 4428.2564 22802.4521 303.3075 18374.1957 22844.3999 300.7841 PRESSURE: 168600 0 0 0 0 0 0 0 0 0 GPRESSURE: 168600 0 0 0 0 0 0 0 0 0 PRESSAVG: 168600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168600 0 0 0 0 0 0 0 0 0 ENERGY: 168600 2872.8271 3324.3875 3295.3999 315.7478 -38.1495 -855.3146 0.0000 9535.9932 4336.7874 22787.6788 297.0424 18450.8914 22828.7959 300.5870 PRESSURE: 168700 0 0 0 0 0 0 0 0 0 GPRESSURE: 168700 0 0 0 0 0 0 0 0 0 PRESSAVG: 168700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168700 0 0 0 0 0 0 0 0 0 ENERGY: 168700 2870.2227 3320.7046 3280.9182 302.4192 -37.6839 -834.0018 0.0000 9538.1493 4339.7283 22780.4565 297.2439 18440.7282 22814.9033 299.5158 PRESSURE: 168800 0 0 0 0 0 0 0 0 0 GPRESSURE: 168800 0 0 0 0 0 0 0 0 0 PRESSAVG: 168800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168800 0 0 0 0 0 0 0 0 0 ENERGY: 168800 2814.1291 3293.9412 3280.7865 311.9396 -39.4707 -812.7665 0.0000 9532.4246 4339.9246 22720.9083 297.2573 18380.9838 22758.6771 299.1079 PRESSURE: 168900 0 0 0 0 0 0 0 0 0 GPRESSURE: 168900 0 0 0 0 0 0 0 0 0 PRESSAVG: 168900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168900 0 0 0 0 0 0 0 0 0 ENERGY: 168900 2802.0854 3238.7088 3284.5339 306.7398 -39.1775 -796.0126 0.0000 9561.8510 4428.6225 22787.3512 303.3325 18358.7287 22833.3094 298.0017 PRESSURE: 169000 0 0 0 0 0 0 0 0 0 GPRESSURE: 169000 0 0 0 0 0 0 0 0 0 PRESSAVG: 169000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169000 0 0 0 0 0 0 0 0 0 TIMING: 169000 CPU: 2533, 0.0145507/step Wall: 2548.89, 0.0146401/step, 0.134201 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 2812.5334 3259.6673 3317.2277 291.1577 -37.1302 -805.0003 0.0000 9553.2103 4420.4962 22812.1621 302.7759 18391.6659 22848.5330 300.3581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 169000 WRITING COORDINATES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 169100 0 0 0 0 0 0 0 0 0 GPRESSURE: 169100 0 0 0 0 0 0 0 0 0 PRESSAVG: 169100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169100 0 0 0 0 0 0 0 0 0 ENERGY: 169100 2855.8082 3255.9910 3300.5066 294.9193 -36.2387 -734.1225 0.0000 9534.6831 4315.1810 22786.7280 295.5625 18471.5470 22824.6756 300.0736 PRESSURE: 169200 0 0 0 0 0 0 0 0 0 GPRESSURE: 169200 0 0 0 0 0 0 0 0 0 PRESSAVG: 169200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169200 0 0 0 0 0 0 0 0 0 ENERGY: 169200 2825.6847 3315.9060 3311.6551 303.4097 -38.8828 -797.2856 0.0000 9523.7301 4334.4905 22778.7076 296.8851 18444.2172 22815.8049 299.4799 PRESSURE: 169300 0 0 0 0 0 0 0 0 0 GPRESSURE: 169300 0 0 0 0 0 0 0 0 0 PRESSAVG: 169300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169300 0 0 0 0 0 0 0 0 0 ENERGY: 169300 2831.3149 3310.1702 3303.3365 322.3776 -38.9896 -812.2939 0.0000 9517.3064 4379.3432 22812.5652 299.9572 18433.2220 22854.4804 300.2350 PRESSURE: 169400 0 0 0 0 0 0 0 0 0 GPRESSURE: 169400 0 0 0 0 0 0 0 0 0 PRESSAVG: 169400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169400 0 0 0 0 0 0 0 0 0 ENERGY: 169400 2853.2515 3346.7562 3312.9090 315.7943 -38.4439 -835.5553 0.0000 9522.4972 4312.1922 22789.4012 295.3578 18477.2089 22830.2204 300.6063 PRESSURE: 169500 0 0 0 0 0 0 0 0 0 GPRESSURE: 169500 0 0 0 0 0 0 0 0 0 PRESSAVG: 169500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169500 0 0 0 0 0 0 0 0 0 ENERGY: 169500 2848.6857 3302.1644 3326.0980 296.0237 -36.7294 -798.9876 0.0000 9515.5272 4330.8161 22783.5980 296.6334 18452.7819 22825.7166 299.5135 PRESSURE: 169600 0 0 0 0 0 0 0 0 0 GPRESSURE: 169600 0 0 0 0 0 0 0 0 0 PRESSAVG: 169600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169600 0 0 0 0 0 0 0 0 0 ENERGY: 169600 2786.3740 3304.4998 3279.5750 302.5708 -38.2720 -772.8695 0.0000 9544.0541 4316.1572 22722.0894 295.6294 18405.9322 22758.9383 298.4872 PRESSURE: 169700 0 0 0 0 0 0 0 0 0 GPRESSURE: 169700 0 0 0 0 0 0 0 0 0 PRESSAVG: 169700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169700 0 0 0 0 0 0 0 0 0 ENERGY: 169700 2841.7748 3345.1912 3269.2142 299.2904 -37.5056 -870.4073 0.0000 9558.1921 4304.4366 22710.1862 294.8266 18405.7497 22756.7870 297.9216 PRESSURE: 169800 0 0 0 0 0 0 0 0 0 GPRESSURE: 169800 0 0 0 0 0 0 0 0 0 PRESSAVG: 169800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169800 0 0 0 0 0 0 0 0 0 ENERGY: 169800 2781.7900 3283.2216 3274.4529 289.4134 -37.7761 -846.4482 0.0000 9564.6591 4388.0864 22697.3991 300.5561 18309.3127 22737.8570 297.1436 PRESSURE: 169900 0 0 0 0 0 0 0 0 0 GPRESSURE: 169900 0 0 0 0 0 0 0 0 0 PRESSAVG: 169900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169900 0 0 0 0 0 0 0 0 0 ENERGY: 169900 2800.1104 3308.4979 3294.9131 301.0153 -38.4896 -847.7532 0.0000 9547.3802 4294.7242 22660.3983 294.1614 18365.6741 22702.2040 296.5052 PRESSURE: 170000 0 0 0 0 0 0 0 0 0 GPRESSURE: 170000 0 0 0 0 0 0 0 0 0 PRESSAVG: 170000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170000 0 0 0 0 0 0 0 0 0 TIMING: 170000 CPU: 2547.49, 0.0144879/step Wall: 2563.47, 0.0145806/step, 0.129605 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 2865.2798 3354.2965 3277.3774 298.0085 -39.8272 -926.9361 0.0000 9552.3532 4272.9078 22653.4598 292.6671 18380.5520 22696.0751 295.1555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 170100 0 0 0 0 0 0 0 0 0 GPRESSURE: 170100 0 0 0 0 0 0 0 0 0 PRESSAVG: 170100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170100 0 0 0 0 0 0 0 0 0 ENERGY: 170100 2798.3173 3284.6450 3288.6714 311.4798 -40.4684 -834.7646 0.0000 9523.0173 4338.8338 22669.7315 297.1826 18330.8978 22712.8155 294.7054 PRESSURE: 170200 0 0 0 0 0 0 0 0 0 GPRESSURE: 170200 0 0 0 0 0 0 0 0 0 PRESSAVG: 170200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170200 0 0 0 0 0 0 0 0 0 ENERGY: 170200 2816.6408 3285.0680 3288.4265 298.5834 -39.0695 -809.2576 0.0000 9492.8046 4400.1244 22733.3205 301.3806 18333.1962 22774.8147 297.4555 PRESSURE: 170300 0 0 0 0 0 0 0 0 0 GPRESSURE: 170300 0 0 0 0 0 0 0 0 0 PRESSAVG: 170300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170300 0 0 0 0 0 0 0 0 0 ENERGY: 170300 2800.7844 3394.8626 3278.3296 298.1734 -39.9811 -826.0756 0.0000 9489.2465 4365.6535 22760.9934 299.0196 18395.3399 22801.3276 298.7393 PRESSURE: 170400 0 0 0 0 0 0 0 0 0 GPRESSURE: 170400 0 0 0 0 0 0 0 0 0 PRESSAVG: 170400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170400 0 0 0 0 0 0 0 0 0 ENERGY: 170400 2870.8600 3277.0738 3300.2238 322.6926 -40.8876 -745.6620 0.0000 9477.6846 4412.3904 22874.3755 302.2207 18461.9851 22908.8956 301.3019 PRESSURE: 170500 0 0 0 0 0 0 0 0 0 GPRESSURE: 170500 0 0 0 0 0 0 0 0 0 PRESSAVG: 170500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170500 0 0 0 0 0 0 0 0 0 ENERGY: 170500 2838.3818 3384.2774 3281.8440 309.8421 -39.4615 -798.3412 0.0000 9490.3283 4382.4563 22849.3272 300.1705 18466.8708 22891.8852 302.3374 PRESSURE: 170600 0 0 0 0 0 0 0 0 0 GPRESSURE: 170600 0 0 0 0 0 0 0 0 0 PRESSAVG: 170600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170600 0 0 0 0 0 0 0 0 0 ENERGY: 170600 2829.2868 3274.5520 3294.6642 307.9539 -39.2380 -772.1037 0.0000 9516.2642 4430.3288 22841.7084 303.4494 18411.3796 22882.5893 302.3523 PRESSURE: 170700 0 0 0 0 0 0 0 0 0 GPRESSURE: 170700 0 0 0 0 0 0 0 0 0 PRESSAVG: 170700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170700 0 0 0 0 0 0 0 0 0 ENERGY: 170700 2849.3896 3325.7522 3257.6346 302.6709 -37.1123 -764.3441 0.0000 9526.4035 4342.7245 22803.1190 297.4491 18460.3945 22832.8731 300.3278 PRESSURE: 170800 0 0 0 0 0 0 0 0 0 GPRESSURE: 170800 0 0 0 0 0 0 0 0 0 PRESSAVG: 170800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170800 0 0 0 0 0 0 0 0 0 ENERGY: 170800 2864.2746 3228.8564 3294.9445 293.7239 -37.8092 -788.2751 0.0000 9513.8196 4359.6846 22729.2194 298.6107 18369.5348 22771.7454 299.3347 PRESSURE: 170900 0 0 0 0 0 0 0 0 0 GPRESSURE: 170900 0 0 0 0 0 0 0 0 0 PRESSAVG: 170900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170900 0 0 0 0 0 0 0 0 0 ENERGY: 170900 2876.4037 3316.1884 3268.5343 310.7267 -39.0137 -807.7017 0.0000 9533.5928 4303.2543 22761.9848 294.7456 18458.7305 22802.5349 298.4509 PRESSURE: 171000 0 0 0 0 0 0 0 0 0 GPRESSURE: 171000 0 0 0 0 0 0 0 0 0 PRESSAVG: 171000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171000 0 0 0 0 0 0 0 0 0 TIMING: 171000 CPU: 2561.87, 0.0143773/step Wall: 2577.93, 0.0144641/step, 0.124552 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 2888.0561 3274.1887 3244.3368 291.7471 -40.2338 -831.7339 0.0000 9543.6797 4402.6188 22772.6595 301.5515 18370.0407 22817.0717 296.9810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 171000 WRITING COORDINATES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171100 0 0 0 0 0 0 0 0 0 GPRESSURE: 171100 0 0 0 0 0 0 0 0 0 PRESSAVG: 171100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171100 0 0 0 0 0 0 0 0 0 ENERGY: 171100 2812.4165 3317.6408 3290.8441 291.2849 -40.0248 -767.8686 0.0000 9554.4037 4340.3076 22799.0043 297.2835 18458.6967 22837.8332 299.4440 PRESSURE: 171200 0 0 0 0 0 0 0 0 0 GPRESSURE: 171200 0 0 0 0 0 0 0 0 0 PRESSAVG: 171200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171200 0 0 0 0 0 0 0 0 0 ENERGY: 171200 2872.1204 3275.9380 3285.3760 299.1215 -38.2142 -810.1196 0.0000 9551.7369 4397.7150 22833.6742 301.2156 18435.9591 22871.1102 299.7440 PRESSURE: 171300 0 0 0 0 0 0 0 0 0 GPRESSURE: 171300 0 0 0 0 0 0 0 0 0 PRESSAVG: 171300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171300 0 0 0 0 0 0 0 0 0 ENERGY: 171300 2872.2108 3248.4690 3318.5766 307.9226 -40.7309 -816.6439 0.0000 9564.8208 4372.6930 22827.3180 299.5017 18454.6250 22870.4916 300.7855 PRESSURE: 171400 0 0 0 0 0 0 0 0 0 GPRESSURE: 171400 0 0 0 0 0 0 0 0 0 PRESSAVG: 171400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171400 0 0 0 0 0 0 0 0 0 ENERGY: 171400 2881.8043 3344.0787 3273.9995 311.7996 -37.7890 -862.8936 0.0000 9556.2488 4373.1825 22840.4308 299.5353 18467.2482 22885.4723 301.3794 PRESSURE: 171500 0 0 0 0 0 0 0 0 0 GPRESSURE: 171500 0 0 0 0 0 0 0 0 0 PRESSAVG: 171500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171500 0 0 0 0 0 0 0 0 0 ENERGY: 171500 2834.0430 3359.6141 3269.7202 327.5597 -37.6286 -795.7046 0.0000 9546.1370 4384.5064 22888.2472 300.3109 18503.7409 22928.3806 302.5661 PRESSURE: 171600 0 0 0 0 0 0 0 0 0 GPRESSURE: 171600 0 0 0 0 0 0 0 0 0 PRESSAVG: 171600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171600 0 0 0 0 0 0 0 0 0 ENERGY: 171600 2866.8057 3201.5451 3275.2872 289.1577 -37.8239 -784.1361 0.0000 9537.5388 4449.3900 22797.7644 304.7550 18348.3745 22839.2001 302.1117 PRESSURE: 171700 0 0 0 0 0 0 0 0 0 GPRESSURE: 171700 0 0 0 0 0 0 0 0 0 PRESSAVG: 171700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171700 0 0 0 0 0 0 0 0 0 ENERGY: 171700 2832.1131 3286.6355 3232.1587 298.3206 -38.3842 -701.7065 0.0000 9518.5366 4401.8891 22829.5630 301.5015 18427.6739 22867.0180 301.6350 PRESSURE: 171800 0 0 0 0 0 0 0 0 0 GPRESSURE: 171800 0 0 0 0 0 0 0 0 0 PRESSAVG: 171800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171800 0 0 0 0 0 0 0 0 0 ENERGY: 171800 2872.2884 3346.5318 3230.0665 295.2132 -37.9939 -843.5381 0.0000 9526.7629 4486.1128 22875.4435 307.2703 18389.3307 22919.7693 302.7743 PRESSURE: 171900 0 0 0 0 0 0 0 0 0 GPRESSURE: 171900 0 0 0 0 0 0 0 0 0 PRESSAVG: 171900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171900 0 0 0 0 0 0 0 0 0 ENERGY: 171900 2885.5177 3311.5546 3251.3318 290.3563 -39.8727 -822.1540 0.0000 9526.6404 4364.6212 22767.9953 298.9489 18403.3742 22817.0411 300.4072 PRESSURE: 172000 0 0 0 0 0 0 0 0 0 GPRESSURE: 172000 0 0 0 0 0 0 0 0 0 PRESSAVG: 172000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172000 0 0 0 0 0 0 0 0 0 TIMING: 172000 CPU: 2576.54, 0.0146742/step Wall: 2592.7, 0.0147671/step, 0.123059 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 2852.3907 3274.0000 3272.7198 296.9147 -38.5727 -759.5535 0.0000 9536.6438 4391.2250 22825.7678 300.7711 18434.5428 22861.2438 301.4469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 172000 WRITING COORDINATES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 172100 0 0 0 0 0 0 0 0 0 GPRESSURE: 172100 0 0 0 0 0 0 0 0 0 PRESSAVG: 172100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172100 0 0 0 0 0 0 0 0 0 ENERGY: 172100 2826.4073 3267.4729 3270.4079 306.4390 -36.4604 -767.8827 0.0000 9535.8747 4357.5469 22759.8056 298.4643 18402.2586 22797.4538 300.5084 PRESSURE: 172200 0 0 0 0 0 0 0 0 0 GPRESSURE: 172200 0 0 0 0 0 0 0 0 0 PRESSAVG: 172200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172200 0 0 0 0 0 0 0 0 0 ENERGY: 172200 2855.5273 3224.2019 3301.8688 316.9123 -39.4188 -755.4210 0.0000 9542.5258 4266.1228 22712.3191 292.2023 18446.1963 22742.9915 298.1094 LDB: ============= START OF LOAD BALANCING ============== 2597.24 LDB: ============== END OF LOAD BALANCING =============== 2597.24 LDB: =============== DONE WITH MIGRATION ================ 2597.24 PRESSURE: 172300 0 0 0 0 0 0 0 0 0 GPRESSURE: 172300 0 0 0 0 0 0 0 0 0 PRESSAVG: 172300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172300 0 0 0 0 0 0 0 0 0 ENERGY: 172300 2855.3228 3206.9883 3294.4597 292.1881 -39.0658 -792.2744 0.0000 9519.1866 4425.8268 22762.6322 303.1411 18336.8054 22806.1283 299.4297 LDB: ============= START OF LOAD BALANCING ============== 2598.77 LDB: ============== END OF LOAD BALANCING =============== 2598.77 LDB: =============== DONE WITH MIGRATION ================ 2598.77 PRESSURE: 172400 0 0 0 0 0 0 0 0 0 GPRESSURE: 172400 0 0 0 0 0 0 0 0 0 PRESSAVG: 172400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172400 0 0 0 0 0 0 0 0 0 ENERGY: 172400 2875.0059 3223.8704 3319.8552 301.9983 -37.2739 -776.7894 0.0000 9519.5579 4364.8681 22791.0925 298.9658 18426.2243 22833.8442 300.1298 PRESSURE: 172500 0 0 0 0 0 0 0 0 0 GPRESSURE: 172500 0 0 0 0 0 0 0 0 0 PRESSAVG: 172500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172500 0 0 0 0 0 0 0 0 0 ENERGY: 172500 2826.4064 3281.0104 3263.1090 322.6221 -36.8525 -752.4489 0.0000 9509.5894 4375.5621 22788.9979 299.6982 18413.4358 22830.7333 300.1542 PRESSURE: 172600 0 0 0 0 0 0 0 0 0 GPRESSURE: 172600 0 0 0 0 0 0 0 0 0 PRESSAVG: 172600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172600 0 0 0 0 0 0 0 0 0 ENERGY: 172600 2872.1879 3230.3611 3309.6715 289.8227 -39.2370 -764.4205 0.0000 9513.0284 4434.3729 22845.7870 303.7264 18411.4141 22882.4147 300.7861 PRESSURE: 172700 0 0 0 0 0 0 0 0 0 GPRESSURE: 172700 0 0 0 0 0 0 0 0 0 PRESSAVG: 172700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172700 0 0 0 0 0 0 0 0 0 ENERGY: 172700 2868.8903 3329.3862 3228.0529 308.3686 -39.5238 -792.9992 0.0000 9543.3116 4410.1171 22855.6037 302.0650 18445.4866 22895.6826 301.8607 PRESSURE: 172800 0 0 0 0 0 0 0 0 0 GPRESSURE: 172800 0 0 0 0 0 0 0 0 0 PRESSAVG: 172800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172800 0 0 0 0 0 0 0 0 0 ENERGY: 172800 2854.2580 3364.6335 3246.2059 295.8898 -38.5912 -772.5694 0.0000 9545.1756 4421.1975 22916.1996 302.8240 18495.0022 22963.4800 303.9521 PRESSURE: 172900 0 0 0 0 0 0 0 0 0 GPRESSURE: 172900 0 0 0 0 0 0 0 0 0 PRESSAVG: 172900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172900 0 0 0 0 0 0 0 0 0 ENERGY: 172900 2887.7143 3248.5880 3284.5694 295.0777 -41.4000 -760.2108 0.0000 9525.8840 4414.7761 22854.9988 302.3842 18440.2227 22891.7884 303.8889 PRESSURE: 173000 0 0 0 0 0 0 0 0 0 GPRESSURE: 173000 0 0 0 0 0 0 0 0 0 PRESSAVG: 173000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173000 0 0 0 0 0 0 0 0 0 TIMING: 173000 CPU: 2591.16, 0.0146242/step Wall: 2607.41, 0.0147147/step, 0.118535 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 2828.3776 3266.6207 3263.5358 282.8902 -40.1639 -724.5758 0.0000 9552.5078 4392.9957 22822.1881 300.8923 18429.1924 22857.4976 302.1164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 173000 WRITING COORDINATES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 173100 0 0 0 0 0 0 0 0 0 GPRESSURE: 173100 0 0 0 0 0 0 0 0 0 PRESSAVG: 173100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173100 0 0 0 0 0 0 0 0 0 ENERGY: 173100 2814.1305 3277.0362 3247.3880 295.4760 -40.6082 -792.3765 0.0000 9590.1823 4423.8942 22815.1225 303.0087 18391.2283 22851.0410 298.9718 PRESSURE: 173200 0 0 0 0 0 0 0 0 0 GPRESSURE: 173200 0 0 0 0 0 0 0 0 0 PRESSAVG: 173200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173200 0 0 0 0 0 0 0 0 0 ENERGY: 173200 2854.1242 3284.2824 3268.7749 301.1681 -38.4304 -776.7136 0.0000 9568.8582 4398.6623 22860.7262 301.2805 18462.0639 22899.4704 300.3319 PRESSURE: 173300 0 0 0 0 0 0 0 0 0 GPRESSURE: 173300 0 0 0 0 0 0 0 0 0 PRESSAVG: 173300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173300 0 0 0 0 0 0 0 0 0 ENERGY: 173300 2914.4354 3285.3094 3281.7304 278.5552 -40.8826 -756.5378 0.0000 9552.4605 4344.9186 22859.9892 297.5994 18515.0705 22900.2197 301.0598 PRESSURE: 173400 0 0 0 0 0 0 0 0 0 GPRESSURE: 173400 0 0 0 0 0 0 0 0 0 PRESSAVG: 173400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173400 0 0 0 0 0 0 0 0 0 ENERGY: 173400 2860.2412 3283.2769 3263.6715 299.9250 -41.5334 -804.3363 0.0000 9545.8996 4395.8736 22803.0181 301.0895 18407.1445 22839.2627 299.2884 PRESSURE: 173500 0 0 0 0 0 0 0 0 0 GPRESSURE: 173500 0 0 0 0 0 0 0 0 0 PRESSAVG: 173500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173500 0 0 0 0 0 0 0 0 0 ENERGY: 173500 2867.7769 3295.5908 3272.0200 297.0689 -41.7538 -763.2123 0.0000 9525.0041 4337.5117 22790.0062 297.0920 18452.4945 22825.6394 301.0007 PRESSURE: 173600 0 0 0 0 0 0 0 0 0 GPRESSURE: 173600 0 0 0 0 0 0 0 0 0 PRESSAVG: 173600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173600 0 0 0 0 0 0 0 0 0 ENERGY: 173600 2803.5781 3305.2576 3307.8694 299.2848 -41.1314 -767.1422 0.0000 9540.6271 4377.1525 22825.4958 299.8072 18448.3434 22867.2637 299.3840 PRESSURE: 173700 0 0 0 0 0 0 0 0 0 GPRESSURE: 173700 0 0 0 0 0 0 0 0 0 PRESSAVG: 173700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173700 0 0 0 0 0 0 0 0 0 ENERGY: 173700 2847.1685 3312.5730 3254.5651 308.6703 -40.8520 -762.4899 0.0000 9545.8243 4363.6354 22829.0948 298.8813 18465.4593 22869.4263 300.9370 PRESSURE: 173800 0 0 0 0 0 0 0 0 0 GPRESSURE: 173800 0 0 0 0 0 0 0 0 0 PRESSAVG: 173800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173800 0 0 0 0 0 0 0 0 0 ENERGY: 173800 2831.7506 3295.5163 3271.3861 308.2473 -40.4247 -817.0767 0.0000 9547.0449 4386.8454 22783.2891 300.4711 18396.4437 22824.1392 300.6227 PRESSURE: 173900 0 0 0 0 0 0 0 0 0 GPRESSURE: 173900 0 0 0 0 0 0 0 0 0 PRESSAVG: 173900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173900 0 0 0 0 0 0 0 0 0 ENERGY: 173900 2810.1538 3302.7481 3294.5293 303.4828 -42.5496 -769.6176 0.0000 9551.8354 4252.7786 22703.3609 291.2884 18450.5822 22740.3330 298.3004 PRESSURE: 174000 0 0 0 0 0 0 0 0 0 GPRESSURE: 174000 0 0 0 0 0 0 0 0 0 PRESSAVG: 174000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174000 0 0 0 0 0 0 0 0 0 TIMING: 174000 CPU: 2605.77, 0.0146032/step Wall: 2622.11, 0.0146954/step, 0.114298 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 2934.0592 3276.3046 3271.5771 295.5509 -39.5920 -901.2733 0.0000 9571.7064 4312.9413 22721.2742 295.4091 18408.3330 22765.9298 295.7527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 174100 0 0 0 0 0 0 0 0 0 GPRESSURE: 174100 0 0 0 0 0 0 0 0 0 PRESSAVG: 174100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174100 0 0 0 0 0 0 0 0 0 ENERGY: 174100 2826.8579 3323.0347 3268.8669 300.2634 -40.9714 -837.4476 0.0000 9582.0571 4304.1038 22726.7648 294.8038 18422.6610 22771.9520 296.2122 PRESSURE: 174200 0 0 0 0 0 0 0 0 0 GPRESSURE: 174200 0 0 0 0 0 0 0 0 0 PRESSAVG: 174200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174200 0 0 0 0 0 0 0 0 0 ENERGY: 174200 2824.3216 3245.4946 3262.0649 299.9129 -39.4627 -855.7327 0.0000 9577.0249 4355.5220 22669.1455 298.3256 18313.6235 22713.8680 296.8923 PRESSURE: 174300 0 0 0 0 0 0 0 0 0 GPRESSURE: 174300 0 0 0 0 0 0 0 0 0 PRESSAVG: 174300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174300 0 0 0 0 0 0 0 0 0 ENERGY: 174300 2821.6998 3262.3965 3268.0478 315.2849 -40.3759 -785.6676 0.0000 9533.2985 4344.4700 22719.1540 297.5686 18374.6840 22763.7743 295.8208 PRESSURE: 174400 0 0 0 0 0 0 0 0 0 GPRESSURE: 174400 0 0 0 0 0 0 0 0 0 PRESSAVG: 174400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174400 0 0 0 0 0 0 0 0 0 ENERGY: 174400 2885.5315 3336.5689 3269.4814 312.0463 -39.9536 -813.0562 0.0000 9510.5635 4375.0389 22836.2207 299.6624 18461.1818 22881.5453 298.7236 PRESSURE: 174500 0 0 0 0 0 0 0 0 0 GPRESSURE: 174500 0 0 0 0 0 0 0 0 0 PRESSAVG: 174500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174500 0 0 0 0 0 0 0 0 0 ENERGY: 174500 2857.8565 3316.6922 3242.0253 302.3503 -38.5210 -798.9771 0.0000 9526.3781 4362.1550 22769.9593 298.7799 18407.8043 22810.1904 301.2152 PRESSURE: 174600 0 0 0 0 0 0 0 0 0 GPRESSURE: 174600 0 0 0 0 0 0 0 0 0 PRESSAVG: 174600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174600 0 0 0 0 0 0 0 0 0 ENERGY: 174600 2917.3701 3292.1248 3266.3622 324.3426 -38.9451 -835.5008 0.0000 9537.5628 4321.5996 22784.9163 296.0022 18463.3167 22824.4555 298.5131 PRESSURE: 174700 0 0 0 0 0 0 0 0 0 GPRESSURE: 174700 0 0 0 0 0 0 0 0 0 PRESSAVG: 174700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174700 0 0 0 0 0 0 0 0 0 ENERGY: 174700 2821.2603 3313.0712 3248.9655 303.1896 -38.9300 -813.0375 0.0000 9535.2556 4366.1154 22735.8901 299.0512 18369.7747 22769.5079 299.3877 PRESSURE: 174800 0 0 0 0 0 0 0 0 0 GPRESSURE: 174800 0 0 0 0 0 0 0 0 0 PRESSAVG: 174800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174800 0 0 0 0 0 0 0 0 0 ENERGY: 174800 2879.9984 3301.1119 3249.2109 299.6495 -39.2721 -815.6401 0.0000 9525.5566 4301.3739 22701.9890 294.6168 18400.6151 22742.9068 297.4777 PRESSURE: 174900 0 0 0 0 0 0 0 0 0 GPRESSURE: 174900 0 0 0 0 0 0 0 0 0 PRESSAVG: 174900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174900 0 0 0 0 0 0 0 0 0 ENERGY: 174900 2837.2248 3295.8271 3274.2002 286.0415 -39.5831 -821.1468 0.0000 9522.9888 4322.6935 22678.2461 296.0771 18355.5525 22715.5909 296.2433 PRESSURE: 175000 0 0 0 0 0 0 0 0 0 GPRESSURE: 175000 0 0 0 0 0 0 0 0 0 PRESSAVG: 175000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175000 0 0 0 0 0 0 0 0 0 TIMING: 175000 CPU: 2620.45, 0.0146786/step Wall: 2636.88, 0.0147697/step, 0.110773 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 2775.1969 3322.9089 3261.1750 305.0085 -38.6279 -802.8452 0.0000 9518.9194 4306.1209 22647.8565 294.9420 18341.7356 22688.5624 296.6219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 175100 0 0 0 0 0 0 0 0 0 GPRESSURE: 175100 0 0 0 0 0 0 0 0 0 PRESSAVG: 175100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175100 0 0 0 0 0 0 0 0 0 ENERGY: 175100 2785.5516 3305.0188 3275.9982 295.3156 -39.1830 -748.5572 0.0000 9542.3516 4298.4956 22714.9912 294.4197 18416.4956 22750.9646 295.0622 PRESSURE: 175200 0 0 0 0 0 0 0 0 0 GPRESSURE: 175200 0 0 0 0 0 0 0 0 0 PRESSAVG: 175200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175200 0 0 0 0 0 0 0 0 0 ENERGY: 175200 2877.2236 3251.3120 3257.2837 305.8567 -41.7749 -721.4798 0.0000 9551.6761 4284.7794 22764.8768 293.4802 18480.0975 22799.4174 298.4637 PRESSURE: 175300 0 0 0 0 0 0 0 0 0 GPRESSURE: 175300 0 0 0 0 0 0 0 0 0 PRESSAVG: 175300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175300 0 0 0 0 0 0 0 0 0 ENERGY: 175300 2817.8936 3312.7539 3262.6235 305.9336 -38.9770 -787.7638 0.0000 9545.3989 4292.6900 22710.5527 294.0220 18417.8626 22749.1430 297.5756 PRESSURE: 175400 0 0 0 0 0 0 0 0 0 GPRESSURE: 175400 0 0 0 0 0 0 0 0 0 PRESSAVG: 175400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175400 0 0 0 0 0 0 0 0 0 ENERGY: 175400 2890.9214 3365.6790 3254.4294 317.1582 -40.8693 -823.6200 0.0000 9538.2804 4246.4565 22748.4355 290.8553 18501.9790 22783.1617 296.0724 PRESSURE: 175500 0 0 0 0 0 0 0 0 0 GPRESSURE: 175500 0 0 0 0 0 0 0 0 0 PRESSAVG: 175500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175500 0 0 0 0 0 0 0 0 0 ENERGY: 175500 2845.7774 3343.1671 3278.6916 300.3896 -40.8668 -767.8202 0.0000 9540.7525 4300.9249 22801.0162 294.5861 18500.0913 22840.8667 297.4734 PRESSURE: 175600 0 0 0 0 0 0 0 0 0 GPRESSURE: 175600 0 0 0 0 0 0 0 0 0 PRESSAVG: 175600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175600 0 0 0 0 0 0 0 0 0 ENERGY: 175600 2852.0200 3314.4166 3276.8173 299.0623 -40.1450 -787.2378 0.0000 9539.8691 4333.3308 22788.1332 296.8057 18454.8024 22827.3361 300.3260 PRESSURE: 175700 0 0 0 0 0 0 0 0 0 GPRESSURE: 175700 0 0 0 0 0 0 0 0 0 PRESSAVG: 175700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175700 0 0 0 0 0 0 0 0 0 ENERGY: 175700 2847.9550 3268.4736 3234.7591 305.2890 -38.4481 -783.1319 0.0000 9542.2753 4390.8138 22767.9858 300.7429 18377.1719 22804.1478 298.4861 PRESSURE: 175800 0 0 0 0 0 0 0 0 0 GPRESSURE: 175800 0 0 0 0 0 0 0 0 0 PRESSAVG: 175800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175800 0 0 0 0 0 0 0 0 0 ENERGY: 175800 2879.1638 3293.2460 3258.3922 293.2910 -40.9045 -852.1214 0.0000 9573.0210 4354.3202 22758.4083 298.2433 18404.0881 22801.1107 299.2942 PRESSURE: 175900 0 0 0 0 0 0 0 0 0 GPRESSURE: 175900 0 0 0 0 0 0 0 0 0 PRESSAVG: 175900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175900 0 0 0 0 0 0 0 0 0 ENERGY: 175900 2897.6874 3277.4502 3272.0834 285.0952 -41.0332 -868.2993 0.0000 9574.8997 4346.0306 22743.9141 297.6755 18397.8835 22788.1222 298.0211 PRESSURE: 176000 0 0 0 0 0 0 0 0 0 GPRESSURE: 176000 0 0 0 0 0 0 0 0 0 PRESSAVG: 176000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176000 0 0 0 0 0 0 0 0 0 TIMING: 176000 CPU: 2635.4, 0.0149581/step Wall: 2651.93, 0.0150526/step, 0.108713 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 2797.0611 3267.5129 3230.5207 298.0590 -39.9609 -802.5140 0.0000 9580.3438 4373.3485 22704.3711 299.5466 18331.0226 22746.3409 297.9968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 176000 WRITING COORDINATES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176100 0 0 0 0 0 0 0 0 0 GPRESSURE: 176100 0 0 0 0 0 0 0 0 0 PRESSAVG: 176100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176100 0 0 0 0 0 0 0 0 0 ENERGY: 176100 2831.8762 3311.5031 3264.2190 311.3443 -39.7621 -781.1617 0.0000 9554.9424 4283.2371 22736.1982 293.3746 18452.9611 22771.1351 296.4877 PRESSURE: 176200 0 0 0 0 0 0 0 0 0 GPRESSURE: 176200 0 0 0 0 0 0 0 0 0 PRESSAVG: 176200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176200 0 0 0 0 0 0 0 0 0 ENERGY: 176200 2813.9147 3305.6312 3276.2819 313.2448 -39.7380 -826.2403 0.0000 9533.3158 4331.9955 22708.4056 296.7142 18376.4100 22755.5534 296.6202 LDB: ============= START OF LOAD BALANCING ============== 2656.41 LDB: ============== END OF LOAD BALANCING =============== 2656.41 LDB: =============== DONE WITH MIGRATION ================ 2656.41 PRESSURE: 176300 0 0 0 0 0 0 0 0 0 GPRESSURE: 176300 0 0 0 0 0 0 0 0 0 PRESSAVG: 176300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176300 0 0 0 0 0 0 0 0 0 ENERGY: 176300 2874.9107 3265.5521 3282.1736 290.1822 -40.1355 -790.2111 0.0000 9519.7024 4383.0940 22785.2684 300.2141 18402.1744 22830.7351 299.2005 LDB: ============= START OF LOAD BALANCING ============== 2657.86 LDB: ============== END OF LOAD BALANCING =============== 2657.86 LDB: =============== DONE WITH MIGRATION ================ 2657.86 PRESSURE: 176400 0 0 0 0 0 0 0 0 0 GPRESSURE: 176400 0 0 0 0 0 0 0 0 0 PRESSAVG: 176400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176400 0 0 0 0 0 0 0 0 0 ENERGY: 176400 2814.4290 3266.7879 3256.7695 315.7223 -38.9893 -815.2575 0.0000 9532.0652 4398.9507 22730.4778 301.3002 18331.5271 22769.8065 298.9709 PRESSURE: 176500 0 0 0 0 0 0 0 0 0 GPRESSURE: 176500 0 0 0 0 0 0 0 0 0 PRESSAVG: 176500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176500 0 0 0 0 0 0 0 0 0 ENERGY: 176500 2834.4481 3215.4114 3276.8687 318.3200 -38.9169 -749.2218 0.0000 9537.2699 4370.2820 22764.4615 299.3366 18394.1795 22806.0915 298.3009 PRESSURE: 176600 0 0 0 0 0 0 0 0 0 GPRESSURE: 176600 0 0 0 0 0 0 0 0 0 PRESSAVG: 176600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176600 0 0 0 0 0 0 0 0 0 ENERGY: 176600 2873.1760 3231.4870 3277.5045 288.3414 -38.1521 -770.7901 0.0000 9530.0881 4367.9814 22759.6362 299.1790 18391.6548 22802.7009 297.2826 PRESSURE: 176700 0 0 0 0 0 0 0 0 0 GPRESSURE: 176700 0 0 0 0 0 0 0 0 0 PRESSAVG: 176700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176700 0 0 0 0 0 0 0 0 0 ENERGY: 176700 2857.7098 3230.0662 3266.0115 304.6713 -37.3414 -776.4158 0.0000 9553.2779 4327.3336 22725.3131 296.3949 18397.9795 22760.7132 297.7765 PRESSURE: 176800 0 0 0 0 0 0 0 0 0 GPRESSURE: 176800 0 0 0 0 0 0 0 0 0 PRESSAVG: 176800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176800 0 0 0 0 0 0 0 0 0 ENERGY: 176800 2886.9521 3244.9872 3268.1186 275.6649 -39.2495 -839.7833 0.0000 9581.2517 4330.3523 22708.2940 296.6017 18377.9417 22743.9235 296.8583 PRESSURE: 176900 0 0 0 0 0 0 0 0 0 GPRESSURE: 176900 0 0 0 0 0 0 0 0 0 PRESSAVG: 176900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176900 0 0 0 0 0 0 0 0 0 ENERGY: 176900 2855.5136 3337.2804 3222.5896 297.8807 -37.8685 -832.3047 0.0000 9576.6563 4337.3762 22757.1235 297.0828 18419.7473 22795.4879 297.4273 PRESSURE: 177000 0 0 0 0 0 0 0 0 0 GPRESSURE: 177000 0 0 0 0 0 0 0 0 0 PRESSAVG: 177000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177000 0 0 0 0 0 0 0 0 0 TIMING: 177000 CPU: 2650.05, 0.0146506/step Wall: 2666.67, 0.0147425/step, 0.102378 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 2858.6784 3298.4913 3239.4406 308.2876 -38.3560 -819.8540 0.0000 9558.4645 4337.8400 22742.9924 297.1145 18405.1524 22784.6723 297.4670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 177000 WRITING COORDINATES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 177100 0 0 0 0 0 0 0 0 0 GPRESSURE: 177100 0 0 0 0 0 0 0 0 0 PRESSAVG: 177100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177100 0 0 0 0 0 0 0 0 0 ENERGY: 177100 2866.8788 3245.4928 3249.4017 323.0967 -40.1964 -812.4072 0.0000 9577.3794 4321.0585 22730.7043 295.9651 18409.6458 22768.3919 296.8468 PRESSURE: 177200 0 0 0 0 0 0 0 0 0 GPRESSURE: 177200 0 0 0 0 0 0 0 0 0 PRESSAVG: 177200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177200 0 0 0 0 0 0 0 0 0 ENERGY: 177200 2835.5762 3236.4366 3260.1925 295.5916 -39.0283 -857.5031 0.0000 9597.2463 4411.6174 22740.1294 302.1678 18328.5120 22786.1467 297.9368 PRESSURE: 177300 0 0 0 0 0 0 0 0 0 GPRESSURE: 177300 0 0 0 0 0 0 0 0 0 PRESSAVG: 177300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177300 0 0 0 0 0 0 0 0 0 ENERGY: 177300 2773.2326 3292.8826 3302.1802 322.0054 -37.7332 -843.6052 0.0000 9576.0267 4411.3244 22796.3136 302.1477 18384.9892 22838.0442 298.8586 PRESSURE: 177400 0 0 0 0 0 0 0 0 0 GPRESSURE: 177400 0 0 0 0 0 0 0 0 0 PRESSAVG: 177400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177400 0 0 0 0 0 0 0 0 0 ENERGY: 177400 2838.1765 3293.0881 3302.6224 327.0265 -38.0332 -779.3316 0.0000 9573.7807 4371.1570 22888.4864 299.3965 18517.3294 22933.5775 301.3291 PRESSURE: 177500 0 0 0 0 0 0 0 0 0 GPRESSURE: 177500 0 0 0 0 0 0 0 0 0 PRESSAVG: 177500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177500 0 0 0 0 0 0 0 0 0 ENERGY: 177500 2880.3668 3262.7564 3271.5598 314.2054 -39.0220 -814.5323 0.0000 9586.2903 4455.9872 22917.6116 305.2069 18461.6244 22958.8514 302.3367 PRESSURE: 177600 0 0 0 0 0 0 0 0 0 GPRESSURE: 177600 0 0 0 0 0 0 0 0 0 PRESSAVG: 177600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177600 0 0 0 0 0 0 0 0 0 ENERGY: 177600 2853.3078 3266.4493 3307.7653 304.5636 -41.6711 -828.2882 0.0000 9568.6297 4408.0217 22838.7782 301.9215 18430.7564 22880.0610 300.9609 PRESSURE: 177700 0 0 0 0 0 0 0 0 0 GPRESSURE: 177700 0 0 0 0 0 0 0 0 0 PRESSAVG: 177700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177700 0 0 0 0 0 0 0 0 0 ENERGY: 177700 2846.4960 3308.8472 3305.1355 287.6600 -40.3336 -831.7076 0.0000 9550.2914 4503.5762 22929.9651 308.4664 18426.3888 22970.2283 302.7026 PRESSURE: 177800 0 0 0 0 0 0 0 0 0 GPRESSURE: 177800 0 0 0 0 0 0 0 0 0 PRESSAVG: 177800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177800 0 0 0 0 0 0 0 0 0 ENERGY: 177800 2892.1511 3322.6228 3290.1548 322.6060 -37.9403 -762.7071 0.0000 9523.2993 4458.8936 23009.0802 305.4059 18550.1866 23047.9037 305.2297 PRESSURE: 177900 0 0 0 0 0 0 0 0 0 GPRESSURE: 177900 0 0 0 0 0 0 0 0 0 PRESSAVG: 177900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177900 0 0 0 0 0 0 0 0 0 ENERGY: 177900 2844.0020 3321.7660 3286.4135 323.9083 -37.5832 -795.4202 0.0000 9525.7122 4411.9622 22880.7608 302.1914 18468.7986 22924.8606 304.1148 PRESSURE: 178000 0 0 0 0 0 0 0 0 0 GPRESSURE: 178000 0 0 0 0 0 0 0 0 0 PRESSAVG: 178000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178000 0 0 0 0 0 0 0 0 0 TIMING: 178000 CPU: 2664.89, 0.0148357/step Wall: 2681.6, 0.0149296/step, 0.0995306 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 2874.1122 3230.0217 3316.2017 325.8452 -39.8952 -812.0743 0.0000 9514.9501 4362.8346 22771.9960 298.8265 18409.1614 22813.6084 301.0875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 178100 0 0 0 0 0 0 0 0 0 GPRESSURE: 178100 0 0 0 0 0 0 0 0 0 PRESSAVG: 178100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178100 0 0 0 0 0 0 0 0 0 ENERGY: 178100 2888.8439 3313.0284 3300.5218 317.6212 -39.0310 -804.6965 0.0000 9518.2715 4317.4656 22812.0249 295.7190 18494.5593 22846.3948 299.0627 PRESSURE: 178200 0 0 0 0 0 0 0 0 0 GPRESSURE: 178200 0 0 0 0 0 0 0 0 0 PRESSAVG: 178200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178200 0 0 0 0 0 0 0 0 0 ENERGY: 178200 2742.5394 3336.9061 3299.6873 325.2447 -38.4832 -798.2804 0.0000 9534.9390 4413.0936 22815.6466 302.2689 18402.5529 22854.9528 300.7548 PRESSURE: 178300 0 0 0 0 0 0 0 0 0 GPRESSURE: 178300 0 0 0 0 0 0 0 0 0 PRESSAVG: 178300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178300 0 0 0 0 0 0 0 0 0 ENERGY: 178300 2849.8512 3303.6707 3289.1605 310.8583 -39.2707 -796.0942 0.0000 9537.7629 4370.5229 22826.4616 299.3531 18455.9387 22871.4619 300.5377 PRESSURE: 178400 0 0 0 0 0 0 0 0 0 GPRESSURE: 178400 0 0 0 0 0 0 0 0 0 PRESSAVG: 178400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178400 0 0 0 0 0 0 0 0 0 ENERGY: 178400 2898.6618 3306.0743 3259.3943 289.8435 -40.1085 -839.3193 0.0000 9555.0303 4389.4447 22819.0211 300.6491 18429.5765 22858.3183 301.6093 PRESSURE: 178500 0 0 0 0 0 0 0 0 0 GPRESSURE: 178500 0 0 0 0 0 0 0 0 0 PRESSAVG: 178500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178500 0 0 0 0 0 0 0 0 0 ENERGY: 178500 2815.8483 3319.3592 3294.7526 291.1941 -39.2648 -824.0718 0.0000 9557.7013 4451.1745 22866.6934 304.8772 18415.5189 22910.5393 299.9133 PRESSURE: 178600 0 0 0 0 0 0 0 0 0 GPRESSURE: 178600 0 0 0 0 0 0 0 0 0 PRESSAVG: 178600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178600 0 0 0 0 0 0 0 0 0 ENERGY: 178600 2874.5277 3287.5145 3303.1551 306.8222 -41.2401 -775.1396 0.0000 9551.7776 4334.6469 22842.0643 296.8958 18507.4174 22879.8145 301.5708 PRESSURE: 178700 0 0 0 0 0 0 0 0 0 GPRESSURE: 178700 0 0 0 0 0 0 0 0 0 PRESSAVG: 178700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178700 0 0 0 0 0 0 0 0 0 ENERGY: 178700 2864.4455 3305.5636 3303.9839 317.1268 -40.9832 -864.9126 0.0000 9535.8177 4453.9495 22874.9911 305.0673 18421.0416 22921.9748 301.9976 PRESSURE: 178800 0 0 0 0 0 0 0 0 0 GPRESSURE: 178800 0 0 0 0 0 0 0 0 0 PRESSAVG: 178800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178800 0 0 0 0 0 0 0 0 0 ENERGY: 178800 2881.5923 3324.5961 3315.5742 316.0312 -41.4421 -873.7229 0.0000 9538.5300 4409.8444 22871.0032 302.0464 18461.1588 22917.2630 303.3138 PRESSURE: 178900 0 0 0 0 0 0 0 0 0 GPRESSURE: 178900 0 0 0 0 0 0 0 0 0 PRESSAVG: 178900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178900 0 0 0 0 0 0 0 0 0 ENERGY: 178900 2850.9207 3309.9935 3296.1436 298.7068 -43.1498 -840.5263 0.0000 9540.6858 4418.9765 22831.7508 302.6719 18412.7743 22874.5925 301.9818 PRESSURE: 179000 0 0 0 0 0 0 0 0 0 GPRESSURE: 179000 0 0 0 0 0 0 0 0 0 PRESSAVG: 179000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179000 0 0 0 0 0 0 0 0 0 TIMING: 179000 CPU: 2679.67, 0.0147822/step Wall: 2696.48, 0.0148746/step, 0.0950319 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 2819.8706 3336.3199 3314.1720 301.3248 -42.4111 -816.1512 0.0000 9554.9401 4366.5354 22834.6005 299.0800 18468.0651 22870.1277 300.3041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 179000 WRITING COORDINATES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 179100 0 0 0 0 0 0 0 0 0 GPRESSURE: 179100 0 0 0 0 0 0 0 0 0 PRESSAVG: 179100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179100 0 0 0 0 0 0 0 0 0 ENERGY: 179100 2779.3434 3312.1709 3285.1902 309.9494 -40.5962 -753.3812 0.0000 9546.9981 4362.8907 22802.5654 298.8303 18439.6747 22837.2724 299.6533 PRESSURE: 179200 0 0 0 0 0 0 0 0 0 GPRESSURE: 179200 0 0 0 0 0 0 0 0 0 PRESSAVG: 179200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179200 0 0 0 0 0 0 0 0 0 ENERGY: 179200 2862.4080 3318.9868 3299.1142 290.3749 -40.0381 -837.9028 0.0000 9552.6552 4408.7658 22854.3640 301.9725 18445.5982 22892.5967 300.9775 PRESSURE: 179300 0 0 0 0 0 0 0 0 0 GPRESSURE: 179300 0 0 0 0 0 0 0 0 0 PRESSAVG: 179300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179300 0 0 0 0 0 0 0 0 0 ENERGY: 179300 2899.1064 3309.8450 3318.1544 289.4815 -40.5625 -828.3533 0.0000 9529.6314 4355.3000 22832.6029 298.3104 18477.3029 22872.5445 302.5262 PRESSURE: 179400 0 0 0 0 0 0 0 0 0 GPRESSURE: 179400 0 0 0 0 0 0 0 0 0 PRESSAVG: 179400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179400 0 0 0 0 0 0 0 0 0 ENERGY: 179400 2886.1683 3282.9260 3278.2256 291.3406 -41.2713 -871.4517 0.0000 9566.1051 4362.6140 22754.6565 298.8114 18392.0425 22796.8703 299.9660 PRESSURE: 179500 0 0 0 0 0 0 0 0 0 GPRESSURE: 179500 0 0 0 0 0 0 0 0 0 PRESSAVG: 179500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179500 0 0 0 0 0 0 0 0 0 ENERGY: 179500 2804.5319 3313.4722 3273.0229 312.3011 -40.2881 -804.2702 0.0000 9558.9917 4371.8590 22789.6204 299.4446 18417.7615 22830.2415 299.1672 PRESSURE: 179600 0 0 0 0 0 0 0 0 0 GPRESSURE: 179600 0 0 0 0 0 0 0 0 0 PRESSAVG: 179600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179600 0 0 0 0 0 0 0 0 0 ENERGY: 179600 2884.8637 3279.9477 3289.5892 295.0475 -39.5865 -747.1821 0.0000 9540.9265 4373.6739 22877.2799 299.5689 18503.6060 22912.7426 300.2691 PRESSURE: 179700 0 0 0 0 0 0 0 0 0 GPRESSURE: 179700 0 0 0 0 0 0 0 0 0 PRESSAVG: 179700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179700 0 0 0 0 0 0 0 0 0 ENERGY: 179700 2895.7325 3322.5788 3302.0746 288.9519 -41.1807 -854.3191 0.0000 9544.4797 4413.8330 22872.1507 302.3196 18458.3177 22917.6681 302.7641 PRESSURE: 179800 0 0 0 0 0 0 0 0 0 GPRESSURE: 179800 0 0 0 0 0 0 0 0 0 PRESSAVG: 179800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179800 0 0 0 0 0 0 0 0 0 ENERGY: 179800 2877.3861 3331.5956 3320.6980 302.4718 -38.4163 -818.1494 0.0000 9551.7461 4359.3567 22886.6887 298.5883 18527.3320 22925.2734 302.4969 PRESSURE: 179900 0 0 0 0 0 0 0 0 0 GPRESSURE: 179900 0 0 0 0 0 0 0 0 0 PRESSAVG: 179900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179900 0 0 0 0 0 0 0 0 0 ENERGY: 179900 2846.1841 3302.0214 3292.2428 307.3831 -40.2245 -763.3145 0.0000 9520.2975 4447.2807 22911.8707 304.6105 18464.5900 22947.1955 300.7333 PRESSURE: 180000 0 0 0 0 0 0 0 0 0 GPRESSURE: 180000 0 0 0 0 0 0 0 0 0 PRESSAVG: 180000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180000 0 0 0 0 0 0 0 0 0 TIMING: 180000 CPU: 2694.17, 0.0144933/step Wall: 2711.06, 0.0145831/step, 0.0891192 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 2883.6545 3303.5808 3280.8376 284.8273 -40.0654 -823.6871 0.0000 9529.7233 4358.6386 22777.5096 298.5391 18418.8710 22818.9235 301.2640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 180100 0 0 0 0 0 0 0 0 0 GPRESSURE: 180100 0 0 0 0 0 0 0 0 0 PRESSAVG: 180100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180100 0 0 0 0 0 0 0 0 0 ENERGY: 180100 2883.9255 3305.8541 3275.6885 311.8962 -41.2016 -811.6925 0.0000 9541.5746 4373.6520 22839.6968 299.5674 18466.0448 22880.0393 300.1989 PRESSURE: 180200 0 0 0 0 0 0 0 0 0 GPRESSURE: 180200 0 0 0 0 0 0 0 0 0 PRESSAVG: 180200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180200 0 0 0 0 0 0 0 0 0 ENERGY: 180200 2895.7919 3307.7043 3254.0689 295.2282 -39.8006 -831.9644 0.0000 9567.4119 4381.1541 22829.5944 300.0813 18448.4402 22874.5829 302.0094 LDB: ============= START OF LOAD BALANCING ============== 2715.65 LDB: ============== END OF LOAD BALANCING =============== 2715.65 LDB: =============== DONE WITH MIGRATION ================ 2715.65 PRESSURE: 180300 0 0 0 0 0 0 0 0 0 GPRESSURE: 180300 0 0 0 0 0 0 0 0 0 PRESSAVG: 180300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180300 0 0 0 0 0 0 0 0 0 ENERGY: 180300 2838.1032 3313.4541 3240.3109 306.3866 -39.9251 -843.0976 0.0000 9558.4955 4467.2042 22840.9317 305.9751 18373.7275 22884.3922 301.1482 LDB: ============= START OF LOAD BALANCING ============== 2717.11 LDB: ============== END OF LOAD BALANCING =============== 2717.11 LDB: =============== DONE WITH MIGRATION ================ 2717.11 PRESSURE: 180400 0 0 0 0 0 0 0 0 0 GPRESSURE: 180400 0 0 0 0 0 0 0 0 0 PRESSAVG: 180400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180400 0 0 0 0 0 0 0 0 0 ENERGY: 180400 2845.9658 3405.0955 3280.8028 295.9450 -40.1020 -799.1614 0.0000 9531.2594 4375.9819 22895.7869 299.7270 18519.8050 22933.1562 303.1771 PRESSURE: 180500 0 0 0 0 0 0 0 0 0 GPRESSURE: 180500 0 0 0 0 0 0 0 0 0 PRESSAVG: 180500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180500 0 0 0 0 0 0 0 0 0 ENERGY: 180500 2836.7888 3262.7330 3306.2866 290.7949 -39.2101 -755.2312 0.0000 9511.6932 4398.6632 22812.5186 301.2805 18413.8553 22850.7199 302.6418 PRESSURE: 180600 0 0 0 0 0 0 0 0 0 GPRESSURE: 180600 0 0 0 0 0 0 0 0 0 PRESSAVG: 180600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180600 0 0 0 0 0 0 0 0 0 ENERGY: 180600 2821.3846 3303.8117 3253.9204 295.6524 -40.2231 -827.5765 0.0000 9546.4982 4383.3737 22736.8414 300.2333 18353.4678 22779.3534 299.2410 PRESSURE: 180700 0 0 0 0 0 0 0 0 0 GPRESSURE: 180700 0 0 0 0 0 0 0 0 0 PRESSAVG: 180700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180700 0 0 0 0 0 0 0 0 0 ENERGY: 180700 2813.1522 3234.5094 3267.1649 318.7849 -39.3885 -749.9682 0.0000 9557.0862 4323.8380 22725.1789 296.1555 18401.3409 22767.0250 298.1271 PRESSURE: 180800 0 0 0 0 0 0 0 0 0 GPRESSURE: 180800 0 0 0 0 0 0 0 0 0 PRESSAVG: 180800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180800 0 0 0 0 0 0 0 0 0 ENERGY: 180800 2903.0311 3242.0127 3271.6134 298.3004 -39.1327 -792.4824 0.0000 9561.2954 4354.6317 22799.2695 298.2646 18444.6379 22834.7734 298.5664 PRESSURE: 180900 0 0 0 0 0 0 0 0 0 GPRESSURE: 180900 0 0 0 0 0 0 0 0 0 PRESSAVG: 180900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180900 0 0 0 0 0 0 0 0 0 ENERGY: 180900 2904.4050 3284.2277 3231.9166 279.5975 -38.7046 -793.1080 0.0000 9575.6147 4389.5053 22833.4540 300.6533 18443.9488 22874.8173 300.0166 PRESSURE: 181000 0 0 0 0 0 0 0 0 0 GPRESSURE: 181000 0 0 0 0 0 0 0 0 0 PRESSAVG: 181000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181000 0 0 0 0 0 0 0 0 0 TIMING: 181000 CPU: 2708.61, 0.0144402/step Wall: 2725.59, 0.0145305/step, 0.084761 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 2866.5480 3307.4431 3231.6832 287.1651 -39.1445 -830.1346 0.0000 9570.7845 4407.9793 22802.3239 301.9186 18394.3447 22846.5444 300.3660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 181100 0 0 0 0 0 0 0 0 0 GPRESSURE: 181100 0 0 0 0 0 0 0 0 0 PRESSAVG: 181100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181100 0 0 0 0 0 0 0 0 0 ENERGY: 181100 2934.7320 3287.6044 3260.0463 298.1360 -39.8986 -787.5257 0.0000 9550.7147 4353.2275 22857.0365 298.1685 18503.8090 22895.5133 300.8044 PRESSURE: 181200 0 0 0 0 0 0 0 0 0 GPRESSURE: 181200 0 0 0 0 0 0 0 0 0 PRESSAVG: 181200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181200 0 0 0 0 0 0 0 0 0 ENERGY: 181200 2844.1367 3292.1100 3231.6121 301.1560 -40.4249 -789.1833 0.0000 9531.3894 4492.3654 22863.1614 307.6985 18370.7960 22905.8900 301.5914 PRESSURE: 181300 0 0 0 0 0 0 0 0 0 GPRESSURE: 181300 0 0 0 0 0 0 0 0 0 PRESSAVG: 181300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181300 0 0 0 0 0 0 0 0 0 ENERGY: 181300 2853.6475 3313.5338 3289.9825 303.4649 -39.9053 -807.8268 0.0000 9544.6882 4384.5048 22842.0896 300.3108 18457.5848 22885.2647 301.7373 PRESSURE: 181400 0 0 0 0 0 0 0 0 0 GPRESSURE: 181400 0 0 0 0 0 0 0 0 0 PRESSAVG: 181400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181400 0 0 0 0 0 0 0 0 0 ENERGY: 181400 2916.6339 3295.4010 3245.4461 296.2053 -41.4273 -797.7310 0.0000 9553.4676 4472.3542 22940.3498 306.3279 18467.9956 22990.0132 302.3115 PRESSURE: 181500 0 0 0 0 0 0 0 0 0 GPRESSURE: 181500 0 0 0 0 0 0 0 0 0 PRESSAVG: 181500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181500 0 0 0 0 0 0 0 0 0 ENERGY: 181500 2933.4168 3280.3690 3240.3764 308.7548 -40.7951 -895.1413 0.0000 9568.2599 4416.2993 22811.5398 302.4885 18395.2405 22849.9406 302.3763 PRESSURE: 181600 0 0 0 0 0 0 0 0 0 GPRESSURE: 181600 0 0 0 0 0 0 0 0 0 PRESSAVG: 181600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181600 0 0 0 0 0 0 0 0 0 ENERGY: 181600 2838.6096 3269.6062 3255.0447 288.1644 -40.9305 -784.9666 0.0000 9561.6420 4360.1257 22747.2954 298.6410 18387.1697 22789.3836 299.1345 PRESSURE: 181700 0 0 0 0 0 0 0 0 0 GPRESSURE: 181700 0 0 0 0 0 0 0 0 0 PRESSAVG: 181700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181700 0 0 0 0 0 0 0 0 0 ENERGY: 181700 2892.8550 3271.5285 3287.4044 314.5028 -41.5102 -795.2099 0.0000 9554.7749 4301.1823 22785.5279 294.6037 18484.3456 22826.1846 296.2162 PRESSURE: 181800 0 0 0 0 0 0 0 0 0 GPRESSURE: 181800 0 0 0 0 0 0 0 0 0 PRESSAVG: 181800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181800 0 0 0 0 0 0 0 0 0 ENERGY: 181800 2898.3983 3268.7600 3293.6585 287.9437 -40.3869 -771.8325 0.0000 9565.6025 4355.1284 22857.2719 298.2987 18502.1435 22898.1098 299.0766 PRESSURE: 181900 0 0 0 0 0 0 0 0 0 GPRESSURE: 181900 0 0 0 0 0 0 0 0 0 PRESSAVG: 181900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181900 0 0 0 0 0 0 0 0 0 ENERGY: 181900 2846.4579 3278.1131 3286.5678 301.9259 -42.3665 -756.9446 0.0000 9567.3863 4409.2888 22890.4287 302.0083 18481.1399 22929.2120 302.6955 PRESSURE: 182000 0 0 0 0 0 0 0 0 0 GPRESSURE: 182000 0 0 0 0 0 0 0 0 0 PRESSAVG: 182000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182000 0 0 0 0 0 0 0 0 0 TIMING: 182000 CPU: 2723.61, 0.0150023/step Wall: 2740.69, 0.0150963/step, 0.0838684 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 2889.9293 3265.9906 3282.4170 305.2286 -42.1061 -826.0328 0.0000 9572.5105 4458.4379 22906.3750 305.3747 18447.9371 22945.6328 302.7535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 182000 WRITING COORDINATES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 182100 0 0 0 0 0 0 0 0 0 GPRESSURE: 182100 0 0 0 0 0 0 0 0 0 PRESSAVG: 182100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182100 0 0 0 0 0 0 0 0 0 ENERGY: 182100 2922.2457 3301.1702 3294.3920 317.2252 -40.4959 -857.0438 0.0000 9565.9360 4425.3652 22928.7945 303.1094 18503.4294 22973.1029 302.6317 PRESSURE: 182200 0 0 0 0 0 0 0 0 0 GPRESSURE: 182200 0 0 0 0 0 0 0 0 0 PRESSAVG: 182200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182200 0 0 0 0 0 0 0 0 0 ENERGY: 182200 2886.9584 3338.9354 3264.5006 294.8242 -39.9935 -808.4631 0.0000 9549.4861 4402.5159 22888.7640 301.5444 18486.2481 22929.2311 303.5992 PRESSURE: 182300 0 0 0 0 0 0 0 0 0 GPRESSURE: 182300 0 0 0 0 0 0 0 0 0 PRESSAVG: 182300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182300 0 0 0 0 0 0 0 0 0 ENERGY: 182300 2873.2236 3296.4170 3308.5692 287.2208 -40.9478 -748.8698 0.0000 9547.5025 4338.8642 22861.9798 297.1847 18523.1156 22901.6543 303.0340 PRESSURE: 182400 0 0 0 0 0 0 0 0 0 GPRESSURE: 182400 0 0 0 0 0 0 0 0 0 PRESSAVG: 182400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182400 0 0 0 0 0 0 0 0 0 ENERGY: 182400 2905.1632 3276.1989 3301.2411 300.2628 -39.8040 -840.9972 0.0000 9561.9152 4391.5015 22855.4814 300.7900 18463.9799 22899.1970 300.8987 PRESSURE: 182500 0 0 0 0 0 0 0 0 0 GPRESSURE: 182500 0 0 0 0 0 0 0 0 0 PRESSAVG: 182500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182500 0 0 0 0 0 0 0 0 0 ENERGY: 182500 2869.0567 3261.8340 3250.3695 302.8712 -40.0092 -816.1953 0.0000 9577.7420 4382.6638 22788.3328 300.1847 18405.6689 22832.0721 299.8671 PRESSURE: 182600 0 0 0 0 0 0 0 0 0 GPRESSURE: 182600 0 0 0 0 0 0 0 0 0 PRESSAVG: 182600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182600 0 0 0 0 0 0 0 0 0 ENERGY: 182600 2826.3171 3262.1386 3264.5489 300.5856 -40.9066 -793.0262 0.0000 9577.3781 4364.7013 22761.7368 298.9544 18397.0355 22804.7901 298.8274 PRESSURE: 182700 0 0 0 0 0 0 0 0 0 GPRESSURE: 182700 0 0 0 0 0 0 0 0 0 PRESSAVG: 182700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182700 0 0 0 0 0 0 0 0 0 ENERGY: 182700 2881.2905 3252.0466 3259.9685 302.0943 -41.4354 -843.0869 0.0000 9579.0518 4357.5039 22747.4333 298.4614 18389.9294 22783.5982 298.1625 PRESSURE: 182800 0 0 0 0 0 0 0 0 0 GPRESSURE: 182800 0 0 0 0 0 0 0 0 0 PRESSAVG: 182800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182800 0 0 0 0 0 0 0 0 0 ENERGY: 182800 2834.0072 3262.7223 3255.8444 300.8097 -39.2761 -784.1503 0.0000 9545.9741 4407.2347 22783.1662 301.8676 18375.9314 22821.5363 298.2460 PRESSURE: 182900 0 0 0 0 0 0 0 0 0 GPRESSURE: 182900 0 0 0 0 0 0 0 0 0 PRESSAVG: 182900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182900 0 0 0 0 0 0 0 0 0 ENERGY: 182900 2869.4311 3286.4798 3327.9497 278.1626 -38.4182 -797.7834 0.0000 9540.4625 4292.7101 22758.9942 294.0234 18466.2841 22793.1163 298.0894 PRESSURE: 183000 0 0 0 0 0 0 0 0 0 GPRESSURE: 183000 0 0 0 0 0 0 0 0 0 PRESSAVG: 183000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183000 0 0 0 0 0 0 0 0 0 TIMING: 183000 CPU: 2740.41, 0.0167978/step Wall: 2757.59, 0.0169056/step, 0.0892241 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 2838.3602 3218.5250 3286.5550 295.5767 -38.3477 -787.0587 0.0000 9539.9307 4449.6921 22803.2332 304.7757 18353.5411 22847.1202 299.8892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 183000 WRITING COORDINATES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 183100 0 0 0 0 0 0 0 0 0 GPRESSURE: 183100 0 0 0 0 0 0 0 0 0 PRESSAVG: 183100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183100 0 0 0 0 0 0 0 0 0 ENERGY: 183100 2861.9955 3287.0329 3282.3386 305.0548 -38.4004 -779.4369 0.0000 9537.9631 4371.8059 22828.3535 299.4410 18456.5476 22875.5039 300.1010 PRESSURE: 183200 0 0 0 0 0 0 0 0 0 GPRESSURE: 183200 0 0 0 0 0 0 0 0 0 PRESSAVG: 183200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183200 0 0 0 0 0 0 0 0 0 ENERGY: 183200 2852.2630 3283.0682 3239.3338 282.7328 -37.2667 -799.4236 0.0000 9556.7179 4436.2014 22813.6267 303.8517 18377.4253 22856.0018 300.6176 PRESSURE: 183300 0 0 0 0 0 0 0 0 0 GPRESSURE: 183300 0 0 0 0 0 0 0 0 0 PRESSAVG: 183300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183300 0 0 0 0 0 0 0 0 0 ENERGY: 183300 2820.6610 3373.1272 3284.0403 321.0339 -38.1945 -800.2250 0.0000 9562.3515 4373.5697 22896.3641 299.5618 18522.7944 22928.6039 301.8382 PRESSURE: 183400 0 0 0 0 0 0 0 0 0 GPRESSURE: 183400 0 0 0 0 0 0 0 0 0 PRESSAVG: 183400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183400 0 0 0 0 0 0 0 0 0 ENERGY: 183400 2869.5402 3323.0043 3311.5102 308.7814 -36.8235 -820.3602 0.0000 9551.3326 4403.5963 22910.5813 301.6184 18506.9850 22943.4460 303.2330 PRESSURE: 183500 0 0 0 0 0 0 0 0 0 GPRESSURE: 183500 0 0 0 0 0 0 0 0 0 PRESSAVG: 183500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183500 0 0 0 0 0 0 0 0 0 ENERGY: 183500 2872.2580 3285.0173 3313.5990 314.3719 -38.1576 -786.1645 0.0000 9536.8957 4436.3389 22934.1587 303.8611 18497.8198 22976.2125 303.5044 PRESSURE: 183600 0 0 0 0 0 0 0 0 0 GPRESSURE: 183600 0 0 0 0 0 0 0 0 0 PRESSAVG: 183600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183600 0 0 0 0 0 0 0 0 0 ENERGY: 183600 2841.9191 3300.9645 3271.5810 321.9849 -38.5943 -792.1677 0.0000 9549.6277 4440.4629 22895.7782 304.1435 18455.3153 22934.1876 304.3460 PRESSURE: 183700 0 0 0 0 0 0 0 0 0 GPRESSURE: 183700 0 0 0 0 0 0 0 0 0 PRESSAVG: 183700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183700 0 0 0 0 0 0 0 0 0 ENERGY: 183700 2853.1678 3344.2031 3301.6524 305.4541 -39.3517 -809.0237 0.0000 9573.8518 4355.7318 22885.6856 298.3400 18529.9539 22920.1352 302.8994 PRESSURE: 183800 0 0 0 0 0 0 0 0 0 GPRESSURE: 183800 0 0 0 0 0 0 0 0 0 PRESSAVG: 183800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183800 0 0 0 0 0 0 0 0 0 ENERGY: 183800 2895.2392 3286.8171 3284.6013 316.5364 -39.6040 -886.2080 0.0000 9578.8336 4400.9716 22837.1872 301.4386 18436.2157 22880.5191 301.3234 PRESSURE: 183900 0 0 0 0 0 0 0 0 0 GPRESSURE: 183900 0 0 0 0 0 0 0 0 0 PRESSAVG: 183900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183900 0 0 0 0 0 0 0 0 0 ENERGY: 183900 2838.6058 3271.3881 3275.4279 328.2090 -38.0024 -847.2915 0.0000 9557.5280 4459.0021 22844.8670 305.4134 18385.8649 22891.9147 301.0990 PRESSURE: 184000 0 0 0 0 0 0 0 0 0 GPRESSURE: 184000 0 0 0 0 0 0 0 0 0 PRESSAVG: 184000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184000 0 0 0 0 0 0 0 0 0 TIMING: 184000 CPU: 2756.93, 0.0165215/step Wall: 2774.22, 0.016625/step, 0.0831251 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 2888.5592 3280.1178 3290.2073 317.1333 -38.9360 -833.3878 0.0000 9581.6450 4333.0080 22818.3468 296.7836 18485.3388 22854.5610 299.4905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 184000 WRITING COORDINATES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 184100 0 0 0 0 0 0 0 0 0 GPRESSURE: 184100 0 0 0 0 0 0 0 0 0 PRESSAVG: 184100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184100 0 0 0 0 0 0 0 0 0 ENERGY: 184100 2845.7214 3258.4465 3304.4037 297.3899 -38.3457 -851.3445 0.0000 9562.2716 4439.6977 22818.2406 304.0911 18378.5429 22858.2447 300.1042 PRESSURE: 184200 0 0 0 0 0 0 0 0 0 GPRESSURE: 184200 0 0 0 0 0 0 0 0 0 PRESSAVG: 184200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184200 0 0 0 0 0 0 0 0 0 ENERGY: 184200 2816.1762 3297.3983 3307.3956 279.9048 -39.5081 -819.1749 0.0000 9535.7876 4417.4097 22795.3893 302.5645 18377.9796 22832.5319 300.2484 LDB: ============= START OF LOAD BALANCING ============== 2779.35 LDB: ============== END OF LOAD BALANCING =============== 2779.35 LDB: =============== DONE WITH MIGRATION ================ 2779.35 PRESSURE: 184300 0 0 0 0 0 0 0 0 0 GPRESSURE: 184300 0 0 0 0 0 0 0 0 0 PRESSAVG: 184300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184300 0 0 0 0 0 0 0 0 0 ENERGY: 184300 2852.5015 3273.7845 3335.9643 315.4138 -40.7348 -818.6912 0.0000 9515.8189 4330.8819 22764.9389 296.6379 18434.0570 22804.7216 300.2927 LDB: ============= START OF LOAD BALANCING ============== 2781.11 LDB: ============== END OF LOAD BALANCING =============== 2781.11 LDB: =============== DONE WITH MIGRATION ================ 2781.11 PRESSURE: 184400 0 0 0 0 0 0 0 0 0 GPRESSURE: 184400 0 0 0 0 0 0 0 0 0 PRESSAVG: 184400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184400 0 0 0 0 0 0 0 0 0 ENERGY: 184400 2852.1147 3264.1670 3296.0925 301.3512 -38.3056 -800.6896 0.0000 9526.6288 4392.1685 22793.5275 300.8357 18401.3590 22831.5556 300.0310 PRESSURE: 184500 0 0 0 0 0 0 0 0 0 GPRESSURE: 184500 0 0 0 0 0 0 0 0 0 PRESSAVG: 184500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184500 0 0 0 0 0 0 0 0 0 ENERGY: 184500 2863.5374 3273.9182 3312.5549 290.3198 -40.3888 -854.1526 0.0000 9533.9909 4298.0927 22677.8725 294.3921 18379.7799 22719.6848 298.4054 PRESSURE: 184600 0 0 0 0 0 0 0 0 0 GPRESSURE: 184600 0 0 0 0 0 0 0 0 0 PRESSAVG: 184600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184600 0 0 0 0 0 0 0 0 0 ENERGY: 184600 2881.7989 3239.7643 3305.2887 282.5977 -39.5307 -826.7980 0.0000 9550.8482 4285.5015 22679.4705 293.5297 18393.9690 22720.9816 294.5215 PRESSURE: 184700 0 0 0 0 0 0 0 0 0 GPRESSURE: 184700 0 0 0 0 0 0 0 0 0 PRESSAVG: 184700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184700 0 0 0 0 0 0 0 0 0 ENERGY: 184700 2883.3974 3211.3039 3274.2735 310.4146 -40.1858 -816.4090 0.0000 9549.2668 4377.3839 22749.4454 299.8230 18372.0615 22787.5167 297.4545 PRESSURE: 184800 0 0 0 0 0 0 0 0 0 GPRESSURE: 184800 0 0 0 0 0 0 0 0 0 PRESSAVG: 184800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184800 0 0 0 0 0 0 0 0 0 ENERGY: 184800 2803.9759 3230.7909 3284.0723 297.7269 -40.1074 -758.9791 0.0000 9547.6664 4354.2209 22719.3668 298.2365 18365.1460 22758.7187 297.3283 PRESSURE: 184900 0 0 0 0 0 0 0 0 0 GPRESSURE: 184900 0 0 0 0 0 0 0 0 0 PRESSAVG: 184900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184900 0 0 0 0 0 0 0 0 0 ENERGY: 184900 2820.3467 3184.8603 3292.1133 289.9938 -38.5238 -785.0980 0.0000 9547.4755 4354.2773 22665.4451 298.2404 18311.1679 22707.6754 295.3223 PRESSURE: 185000 0 0 0 0 0 0 0 0 0 GPRESSURE: 185000 0 0 0 0 0 0 0 0 0 PRESSAVG: 185000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185000 0 0 0 0 0 0 0 0 0 TIMING: 185000 CPU: 2773.31, 0.0163781/step Wall: 2790.7, 0.0164823/step, 0.0778331 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 2810.4682 3227.3113 3264.9196 311.9594 -39.1094 -785.7528 0.0000 9553.7055 4380.5075 22724.0093 300.0370 18343.5018 22760.4519 297.1054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185100 0 0 0 0 0 0 0 0 0 GPRESSURE: 185100 0 0 0 0 0 0 0 0 0 PRESSAVG: 185100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185100 0 0 0 0 0 0 0 0 0 ENERGY: 185100 2773.5481 3315.0340 3260.6183 332.6531 -39.1093 -797.1296 0.0000 9561.4340 4300.0729 22707.1216 294.5277 18407.0487 22749.5386 295.2407 PRESSURE: 185200 0 0 0 0 0 0 0 0 0 GPRESSURE: 185200 0 0 0 0 0 0 0 0 0 PRESSAVG: 185200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185200 0 0 0 0 0 0 0 0 0 ENERGY: 185200 2912.3912 3261.7020 3263.6835 321.7034 -38.5239 -867.8461 0.0000 9545.6253 4375.8665 22774.6019 299.7191 18398.7355 22815.8196 297.2532 PRESSURE: 185300 0 0 0 0 0 0 0 0 0 GPRESSURE: 185300 0 0 0 0 0 0 0 0 0 PRESSAVG: 185300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185300 0 0 0 0 0 0 0 0 0 ENERGY: 185300 2865.1746 3253.3463 3251.5077 291.0462 -37.8168 -783.4832 0.0000 9520.3519 4407.6749 22767.8018 301.8978 18360.1268 22809.5711 299.8918 PRESSURE: 185400 0 0 0 0 0 0 0 0 0 GPRESSURE: 185400 0 0 0 0 0 0 0 0 0 PRESSAVG: 185400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185400 0 0 0 0 0 0 0 0 0 ENERGY: 185400 2903.6144 3365.3019 3254.8171 330.7235 -38.8084 -855.7409 0.0000 9539.4484 4295.9013 22795.2571 294.2420 18499.3558 22834.8688 298.5199 PRESSURE: 185500 0 0 0 0 0 0 0 0 0 GPRESSURE: 185500 0 0 0 0 0 0 0 0 0 PRESSAVG: 185500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185500 0 0 0 0 0 0 0 0 0 ENERGY: 185500 2893.5751 3254.0340 3268.6951 300.5814 -39.4051 -807.1232 0.0000 9572.1507 4318.2793 22760.7872 295.7747 18442.5079 22799.6474 299.1815 PRESSURE: 185600 0 0 0 0 0 0 0 0 0 GPRESSURE: 185600 0 0 0 0 0 0 0 0 0 PRESSAVG: 185600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185600 0 0 0 0 0 0 0 0 0 ENERGY: 185600 2822.8408 3290.1221 3262.8533 287.3533 -39.0572 -807.5931 0.0000 9578.6567 4388.6522 22783.8281 300.5948 18395.1759 22826.8949 297.9902 PRESSURE: 185700 0 0 0 0 0 0 0 0 0 GPRESSURE: 185700 0 0 0 0 0 0 0 0 0 PRESSAVG: 185700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185700 0 0 0 0 0 0 0 0 0 ENERGY: 185700 2870.8506 3296.8545 3229.8906 290.4370 -38.8036 -789.5673 0.0000 9559.5672 4390.7154 22809.9443 300.7361 18419.2289 22847.5285 299.2869 PRESSURE: 185800 0 0 0 0 0 0 0 0 0 GPRESSURE: 185800 0 0 0 0 0 0 0 0 0 PRESSAVG: 185800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185800 0 0 0 0 0 0 0 0 0 ENERGY: 185800 2811.8593 3306.3812 3272.6890 304.7477 -40.3873 -757.8827 0.0000 9561.7774 4311.8688 22771.0533 295.3357 18459.1845 22809.7478 299.7844 PRESSURE: 185900 0 0 0 0 0 0 0 0 0 GPRESSURE: 185900 0 0 0 0 0 0 0 0 0 PRESSAVG: 185900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185900 0 0 0 0 0 0 0 0 0 ENERGY: 185900 2847.6136 3292.7910 3252.5619 301.3601 -40.8214 -813.5205 0.0000 9543.9581 4438.8383 22822.7811 304.0323 18383.9428 22864.2182 301.5603 PRESSURE: 186000 0 0 0 0 0 0 0 0 0 GPRESSURE: 186000 0 0 0 0 0 0 0 0 0 PRESSAVG: 186000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186000 0 0 0 0 0 0 0 0 0 TIMING: 186000 CPU: 2789.51, 0.016205/step Wall: 2807.01, 0.0163067/step, 0.0724742 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 2884.7715 3278.2739 3245.3547 311.3014 -41.4374 -771.0331 0.0000 9555.5405 4364.1351 22826.9066 298.9156 18462.7715 22867.2674 300.4702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186100 0 0 0 0 0 0 0 0 0 GPRESSURE: 186100 0 0 0 0 0 0 0 0 0 PRESSAVG: 186100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186100 0 0 0 0 0 0 0 0 0 ENERGY: 186100 2855.4400 3327.6143 3269.8674 300.4218 -39.8464 -782.6928 0.0000 9538.4793 4344.4311 22813.7148 297.5660 18469.2837 22854.3737 299.3309 PRESSURE: 186200 0 0 0 0 0 0 0 0 0 GPRESSURE: 186200 0 0 0 0 0 0 0 0 0 PRESSAVG: 186200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186200 0 0 0 0 0 0 0 0 0 ENERGY: 186200 2844.5579 3254.6686 3268.0787 314.5262 -39.1082 -747.8542 0.0000 9534.6561 4418.3795 22847.9047 302.6310 18429.5252 22888.9429 300.4288 PRESSURE: 186300 0 0 0 0 0 0 0 0 0 GPRESSURE: 186300 0 0 0 0 0 0 0 0 0 PRESSAVG: 186300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186300 0 0 0 0 0 0 0 0 0 ENERGY: 186300 2892.4701 3350.5441 3271.5778 306.0753 -40.5567 -798.4497 0.0000 9543.2307 4390.5073 22915.3990 300.7219 18524.8917 22961.1896 302.2079 PRESSURE: 186400 0 0 0 0 0 0 0 0 0 GPRESSURE: 186400 0 0 0 0 0 0 0 0 0 PRESSAVG: 186400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186400 0 0 0 0 0 0 0 0 0 ENERGY: 186400 2865.5004 3285.8308 3287.6656 319.3733 -38.7370 -829.6677 0.0000 9542.0692 4392.0883 22824.1229 300.8302 18432.0346 22867.7835 300.7006 PRESSURE: 186500 0 0 0 0 0 0 0 0 0 GPRESSURE: 186500 0 0 0 0 0 0 0 0 0 PRESSAVG: 186500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186500 0 0 0 0 0 0 0 0 0 ENERGY: 186500 2794.4821 3365.0865 3248.4728 317.0316 -40.2821 -795.7020 0.0000 9549.6095 4322.0985 22760.7970 296.0363 18438.6985 22800.1158 301.2977 PRESSURE: 186600 0 0 0 0 0 0 0 0 0 GPRESSURE: 186600 0 0 0 0 0 0 0 0 0 PRESSAVG: 186600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186600 0 0 0 0 0 0 0 0 0 ENERGY: 186600 2883.4162 3296.1963 3241.5049 295.5367 -40.0680 -849.7238 0.0000 9559.7379 4339.4450 22726.0453 297.2245 18386.6003 22765.1786 297.4520 PRESSURE: 186700 0 0 0 0 0 0 0 0 0 GPRESSURE: 186700 0 0 0 0 0 0 0 0 0 PRESSAVG: 186700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186700 0 0 0 0 0 0 0 0 0 ENERGY: 186700 2874.5297 3271.0137 3229.8473 315.8972 -40.5350 -809.8135 0.0000 9550.9128 4356.9037 22748.7558 298.4203 18391.8522 22786.8643 299.1013 PRESSURE: 186800 0 0 0 0 0 0 0 0 0 GPRESSURE: 186800 0 0 0 0 0 0 0 0 0 PRESSAVG: 186800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186800 0 0 0 0 0 0 0 0 0 ENERGY: 186800 2939.5127 3203.3239 3253.7605 302.8002 -38.8256 -839.9164 0.0000 9554.2356 4295.7680 22670.6590 294.2329 18374.8910 22714.5204 296.6794 PRESSURE: 186900 0 0 0 0 0 0 0 0 0 GPRESSURE: 186900 0 0 0 0 0 0 0 0 0 PRESSAVG: 186900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186900 0 0 0 0 0 0 0 0 0 ENERGY: 186900 2876.7838 3251.2124 3223.9083 291.2829 -40.7713 -762.3887 0.0000 9556.3947 4366.9092 22763.3314 299.1056 18396.4222 22805.7267 297.7571 PRESSURE: 187000 0 0 0 0 0 0 0 0 0 GPRESSURE: 187000 0 0 0 0 0 0 0 0 0 PRESSAVG: 187000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187000 0 0 0 0 0 0 0 0 0 TIMING: 187000 CPU: 2803.99, 0.0144795/step Wall: 2821.58, 0.0145693/step, 0.0607052 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 2878.5802 3293.2419 3231.7243 315.3603 -40.6090 -779.6274 0.0000 9551.6493 4427.0164 22877.3361 303.2225 18450.3197 22913.9569 302.3374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 187000 WRITING COORDINATES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 187100 0 0 0 0 0 0 0 0 0 GPRESSURE: 187100 0 0 0 0 0 0 0 0 0 PRESSAVG: 187100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187100 0 0 0 0 0 0 0 0 0 ENERGY: 187100 2897.6038 3302.5898 3255.4149 303.0481 -40.5207 -828.2068 0.0000 9545.1316 4411.2393 22846.3000 302.1419 18435.0608 22888.7021 300.5357 PRESSURE: 187200 0 0 0 0 0 0 0 0 0 GPRESSURE: 187200 0 0 0 0 0 0 0 0 0 PRESSAVG: 187200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187200 0 0 0 0 0 0 0 0 0 ENERGY: 187200 2820.6991 3254.1236 3239.7677 293.4773 -41.1415 -837.2151 0.0000 9565.4395 4449.4303 22744.5809 304.7577 18295.1506 22797.4362 300.2991 PRESSURE: 187300 0 0 0 0 0 0 0 0 0 GPRESSURE: 187300 0 0 0 0 0 0 0 0 0 PRESSAVG: 187300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187300 0 0 0 0 0 0 0 0 0 ENERGY: 187300 2890.3310 3245.0994 3270.8304 299.7038 -40.8142 -799.9499 0.0000 9566.0594 4259.6991 22690.9590 291.7624 18431.2599 22731.9855 297.9015 PRESSURE: 187400 0 0 0 0 0 0 0 0 0 GPRESSURE: 187400 0 0 0 0 0 0 0 0 0 PRESSAVG: 187400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187400 0 0 0 0 0 0 0 0 0 ENERGY: 187400 2859.2970 3248.1222 3276.6947 298.6107 -38.8454 -817.0233 0.0000 9561.3121 4355.3330 22743.5011 298.3127 18388.1680 22781.5455 296.6535 PRESSURE: 187500 0 0 0 0 0 0 0 0 0 GPRESSURE: 187500 0 0 0 0 0 0 0 0 0 PRESSAVG: 187500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187500 0 0 0 0 0 0 0 0 0 ENERGY: 187500 2889.8960 3201.4664 3252.0273 306.9132 -38.7994 -836.8822 0.0000 9541.1703 4380.3202 22696.1118 300.0241 18315.7917 22741.2124 297.3534 PRESSURE: 187600 0 0 0 0 0 0 0 0 0 GPRESSURE: 187600 0 0 0 0 0 0 0 0 0 PRESSAVG: 187600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187600 0 0 0 0 0 0 0 0 0 ENERGY: 187600 2833.1852 3290.7946 3244.8613 309.4551 -40.5904 -812.5171 0.0000 9563.7032 4349.8967 22738.7885 297.9403 18388.8918 22777.9166 297.4682 PRESSURE: 187700 0 0 0 0 0 0 0 0 0 GPRESSURE: 187700 0 0 0 0 0 0 0 0 0 PRESSAVG: 187700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187700 0 0 0 0 0 0 0 0 0 ENERGY: 187700 2825.1351 3180.7400 3279.1643 310.0153 -40.1140 -769.0421 0.0000 9559.3115 4326.2845 22671.4947 296.3230 18345.2103 22710.8805 297.2966 PRESSURE: 187800 0 0 0 0 0 0 0 0 0 GPRESSURE: 187800 0 0 0 0 0 0 0 0 0 PRESSAVG: 187800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187800 0 0 0 0 0 0 0 0 0 ENERGY: 187800 2908.0244 3308.6132 3253.6358 291.9492 -39.0272 -845.9464 0.0000 9546.4639 4338.3721 22762.0850 297.1510 18423.7130 22798.6388 297.1833 PRESSURE: 187900 0 0 0 0 0 0 0 0 0 GPRESSURE: 187900 0 0 0 0 0 0 0 0 0 PRESSAVG: 187900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187900 0 0 0 0 0 0 0 0 0 ENERGY: 187900 2836.5729 3252.9598 3288.0429 289.3642 -39.4192 -807.8279 0.0000 9543.6271 4360.5320 22723.8520 298.6688 18363.3200 22767.3412 297.7754 PRESSURE: 188000 0 0 0 0 0 0 0 0 0 GPRESSURE: 188000 0 0 0 0 0 0 0 0 0 PRESSAVG: 188000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188000 0 0 0 0 0 0 0 0 0 TIMING: 188000 CPU: 2819.62, 0.0156269/step Wall: 2837.3, 0.01572/step, 0.0611335 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 2890.8286 3217.2768 3243.9335 312.6673 -38.4729 -780.0351 0.0000 9549.9619 4353.1105 22749.2705 298.1605 18396.1601 22792.7144 298.4082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 188000 WRITING COORDINATES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 188100 0 0 0 0 0 0 0 0 0 GPRESSURE: 188100 0 0 0 0 0 0 0 0 0 PRESSAVG: 188100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188100 0 0 0 0 0 0 0 0 0 ENERGY: 188100 2861.2548 3286.5200 3245.1603 306.8341 -38.8381 -858.2932 0.0000 9568.0744 4411.2618 22781.9741 302.1435 18370.7123 22826.3538 297.5529 PRESSURE: 188200 0 0 0 0 0 0 0 0 0 GPRESSURE: 188200 0 0 0 0 0 0 0 0 0 PRESSAVG: 188200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188200 0 0 0 0 0 0 0 0 0 ENERGY: 188200 2902.0693 3302.4425 3253.7906 303.9868 -38.9116 -845.3293 0.0000 9564.8810 4256.4837 22699.4129 291.5421 18442.9291 22744.7290 298.5138 LDB: ============= START OF LOAD BALANCING ============== 2841.69 LDB: ============== END OF LOAD BALANCING =============== 2841.69 LDB: =============== DONE WITH MIGRATION ================ 2841.69 PRESSURE: 188300 0 0 0 0 0 0 0 0 0 GPRESSURE: 188300 0 0 0 0 0 0 0 0 0 PRESSAVG: 188300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188300 0 0 0 0 0 0 0 0 0 ENERGY: 188300 2781.2642 3217.2972 3280.4205 312.1526 -39.1560 -727.9513 0.0000 9544.2130 4287.9783 22656.2185 293.6993 18368.2402 22693.1700 295.7243 LDB: ============= START OF LOAD BALANCING ============== 2843.15 LDB: ============== END OF LOAD BALANCING =============== 2843.15 LDB: =============== DONE WITH MIGRATION ================ 2843.15 PRESSURE: 188400 0 0 0 0 0 0 0 0 0 GPRESSURE: 188400 0 0 0 0 0 0 0 0 0 PRESSAVG: 188400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188400 0 0 0 0 0 0 0 0 0 ENERGY: 188400 2775.6907 3211.3048 3244.8000 308.6400 -37.1998 -721.9662 0.0000 9555.4512 4303.5182 22640.2389 294.7637 18336.7207 22678.5266 295.2607 PRESSURE: 188500 0 0 0 0 0 0 0 0 0 GPRESSURE: 188500 0 0 0 0 0 0 0 0 0 PRESSAVG: 188500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188500 0 0 0 0 0 0 0 0 0 ENERGY: 188500 2842.6983 3255.3215 3291.5571 297.2513 -39.5716 -838.1298 0.0000 9600.0323 4299.4194 22708.5785 294.4830 18409.1591 22752.5748 296.6353 PRESSURE: 188600 0 0 0 0 0 0 0 0 0 GPRESSURE: 188600 0 0 0 0 0 0 0 0 0 PRESSAVG: 188600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188600 0 0 0 0 0 0 0 0 0 ENERGY: 188600 2824.8360 3242.0335 3253.1865 311.3141 -40.4290 -840.8733 0.0000 9614.7341 4406.9326 22771.7344 301.8469 18364.8018 22821.9898 298.0682 PRESSURE: 188700 0 0 0 0 0 0 0 0 0 GPRESSURE: 188700 0 0 0 0 0 0 0 0 0 PRESSAVG: 188700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188700 0 0 0 0 0 0 0 0 0 ENERGY: 188700 2854.5188 3220.4406 3299.3046 292.8608 -39.7452 -793.4988 0.0000 9597.3334 4322.7374 22753.9517 296.0801 18431.2143 22790.6679 298.6321 PRESSURE: 188800 0 0 0 0 0 0 0 0 0 GPRESSURE: 188800 0 0 0 0 0 0 0 0 0 PRESSAVG: 188800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188800 0 0 0 0 0 0 0 0 0 ENERGY: 188800 2832.1509 3236.5246 3255.7061 297.5996 -38.4609 -789.2039 0.0000 9569.6867 4395.5996 22759.6027 301.0707 18364.0031 22804.8635 298.3312 PRESSURE: 188900 0 0 0 0 0 0 0 0 0 GPRESSURE: 188900 0 0 0 0 0 0 0 0 0 PRESSAVG: 188900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188900 0 0 0 0 0 0 0 0 0 ENERGY: 188900 2843.2135 3326.2127 3242.0211 306.2483 -39.1771 -781.4066 0.0000 9550.6690 4310.4449 22758.2257 295.2381 18447.7808 22795.4622 300.5023 PRESSURE: 189000 0 0 0 0 0 0 0 0 0 GPRESSURE: 189000 0 0 0 0 0 0 0 0 0 PRESSAVG: 189000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189000 0 0 0 0 0 0 0 0 0 TIMING: 189000 CPU: 2834.05, 0.0144309/step Wall: 2851.82, 0.0145199/step, 0.052433 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 2881.6417 3209.8709 3270.7079 294.2748 -40.1404 -752.1824 0.0000 9537.2288 4347.2616 22748.6629 297.7598 18401.4013 22791.0002 298.8090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 189100 0 0 0 0 0 0 0 0 0 GPRESSURE: 189100 0 0 0 0 0 0 0 0 0 PRESSAVG: 189100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189100 0 0 0 0 0 0 0 0 0 ENERGY: 189100 2844.4724 3282.2649 3233.1817 296.5488 -38.3358 -781.7916 0.0000 9523.5821 4437.5824 22797.5049 303.9462 18359.9225 22844.4987 299.8258 PRESSURE: 189200 0 0 0 0 0 0 0 0 0 GPRESSURE: 189200 0 0 0 0 0 0 0 0 0 PRESSAVG: 189200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189200 0 0 0 0 0 0 0 0 0 ENERGY: 189200 2865.6483 3259.4059 3257.4059 286.7673 -39.8758 -784.0878 0.0000 9528.3269 4373.9001 22747.4907 299.5844 18373.5906 22789.7156 300.0744 PRESSURE: 189300 0 0 0 0 0 0 0 0 0 GPRESSURE: 189300 0 0 0 0 0 0 0 0 0 PRESSAVG: 189300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189300 0 0 0 0 0 0 0 0 0 ENERGY: 189300 2849.3907 3249.9189 3277.3429 319.1939 -38.5060 -784.8839 0.0000 9534.6429 4349.2127 22756.3121 297.8935 18407.0994 22798.3436 298.3068 PRESSURE: 189400 0 0 0 0 0 0 0 0 0 GPRESSURE: 189400 0 0 0 0 0 0 0 0 0 PRESSAVG: 189400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189400 0 0 0 0 0 0 0 0 0 ENERGY: 189400 2812.8866 3295.2499 3254.5018 284.6119 -38.2801 -851.2163 0.0000 9547.3022 4392.8621 22697.9182 300.8832 18305.0560 22738.8014 297.4199 PRESSURE: 189500 0 0 0 0 0 0 0 0 0 GPRESSURE: 189500 0 0 0 0 0 0 0 0 0 PRESSAVG: 189500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189500 0 0 0 0 0 0 0 0 0 ENERGY: 189500 2825.6211 3277.9953 3265.5280 314.3570 -38.6976 -814.4470 0.0000 9560.7699 4327.2505 22718.3773 296.3892 18391.1267 22761.1991 297.7133 PRESSURE: 189600 0 0 0 0 0 0 0 0 0 GPRESSURE: 189600 0 0 0 0 0 0 0 0 0 PRESSAVG: 189600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189600 0 0 0 0 0 0 0 0 0 ENERGY: 189600 2827.4907 3296.7309 3278.1421 291.5072 -41.0018 -792.0220 0.0000 9565.6679 4302.7698 22729.2847 294.7124 18426.5150 22770.7547 297.5239 PRESSURE: 189700 0 0 0 0 0 0 0 0 0 GPRESSURE: 189700 0 0 0 0 0 0 0 0 0 PRESSAVG: 189700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189700 0 0 0 0 0 0 0 0 0 ENERGY: 189700 2827.8727 3248.3535 3280.0186 314.1894 -39.6024 -785.1159 0.0000 9555.9469 4345.2105 22746.8733 297.6194 18401.6629 22787.5342 299.1706 PRESSURE: 189800 0 0 0 0 0 0 0 0 0 GPRESSURE: 189800 0 0 0 0 0 0 0 0 0 PRESSAVG: 189800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189800 0 0 0 0 0 0 0 0 0 ENERGY: 189800 2847.1476 3298.1266 3291.1887 308.1008 -39.2455 -847.9694 0.0000 9581.6037 4349.9173 22788.8698 297.9417 18438.9525 22825.7567 298.5475 PRESSURE: 189900 0 0 0 0 0 0 0 0 0 GPRESSURE: 189900 0 0 0 0 0 0 0 0 0 PRESSAVG: 189900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189900 0 0 0 0 0 0 0 0 0 ENERGY: 189900 2868.9203 3279.2893 3268.9507 312.6795 -39.8767 -821.6070 0.0000 9569.6883 4359.6237 22797.6680 298.6066 18438.0444 22835.5694 300.5987 PRESSURE: 190000 0 0 0 0 0 0 0 0 0 GPRESSURE: 190000 0 0 0 0 0 0 0 0 0 PRESSAVG: 190000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190000 0 0 0 0 0 0 0 0 0 TIMING: 190000 CPU: 2848.71, 0.0146604/step Wall: 2866.57, 0.0147506/step, 0.0491687 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 2814.2336 3278.8699 3281.2456 290.6385 -39.6273 -710.7648 0.0000 9538.0053 4320.6473 22773.2482 295.9369 18452.6009 22808.9862 299.6918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 190100 0 0 0 0 0 0 0 0 0 GPRESSURE: 190100 0 0 0 0 0 0 0 0 0 PRESSAVG: 190100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190100 0 0 0 0 0 0 0 0 0 ENERGY: 190100 2878.7099 3274.2888 3276.5401 288.9322 -37.9335 -771.7403 0.0000 9550.1675 4368.5032 22827.4679 299.2148 18458.9646 22869.9334 299.6054 PRESSURE: 190200 0 0 0 0 0 0 0 0 0 GPRESSURE: 190200 0 0 0 0 0 0 0 0 0 PRESSAVG: 190200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190200 0 0 0 0 0 0 0 0 0 ENERGY: 190200 2861.3790 3230.6801 3279.7427 294.6467 -38.2240 -748.8275 0.0000 9558.7520 4303.9153 22742.0643 294.7909 18438.1490 22785.5646 300.5830 PRESSURE: 190300 0 0 0 0 0 0 0 0 0 GPRESSURE: 190300 0 0 0 0 0 0 0 0 0 PRESSAVG: 190300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190300 0 0 0 0 0 0 0 0 0 ENERGY: 190300 2855.3745 3249.9201 3305.0009 283.2070 -38.4629 -787.1561 0.0000 9544.5490 4386.3856 22798.8180 300.4396 18412.4325 22841.8000 298.5985 PRESSURE: 190400 0 0 0 0 0 0 0 0 0 GPRESSURE: 190400 0 0 0 0 0 0 0 0 0 PRESSAVG: 190400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190400 0 0 0 0 0 0 0 0 0 ENERGY: 190400 2793.1482 3254.6929 3262.9713 302.8848 -38.8937 -762.7411 0.0000 9546.6570 4381.6355 22740.3548 300.1142 18358.7193 22777.4309 298.2251 PRESSURE: 190500 0 0 0 0 0 0 0 0 0 GPRESSURE: 190500 0 0 0 0 0 0 0 0 0 PRESSAVG: 190500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190500 0 0 0 0 0 0 0 0 0 ENERGY: 190500 2793.5868 3172.3745 3289.6039 292.8896 -40.3713 -767.4479 0.0000 9559.7908 4451.8938 22752.3202 304.9265 18300.4264 22794.8081 298.4818 PRESSURE: 190600 0 0 0 0 0 0 0 0 0 GPRESSURE: 190600 0 0 0 0 0 0 0 0 0 PRESSAVG: 190600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190600 0 0 0 0 0 0 0 0 0 ENERGY: 190600 2796.1906 3258.2086 3302.0637 293.6769 -38.1409 -760.8962 0.0000 9542.6365 4386.5113 22780.2503 300.4482 18393.7390 22816.7126 300.2474 PRESSURE: 190700 0 0 0 0 0 0 0 0 0 GPRESSURE: 190700 0 0 0 0 0 0 0 0 0 PRESSAVG: 190700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190700 0 0 0 0 0 0 0 0 0 ENERGY: 190700 2834.2704 3304.8223 3236.6459 302.8228 -40.6639 -769.2234 0.0000 9541.8572 4318.6913 22729.2227 295.8030 18410.5314 22763.4096 299.4542 PRESSURE: 190800 0 0 0 0 0 0 0 0 0 GPRESSURE: 190800 0 0 0 0 0 0 0 0 0 PRESSAVG: 190800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190800 0 0 0 0 0 0 0 0 0 ENERGY: 190800 2775.1214 3322.2052 3255.9709 300.8463 -38.2983 -817.6482 0.0000 9536.9586 4385.6347 22720.7905 300.3882 18335.1558 22766.7931 296.3048 PRESSURE: 190900 0 0 0 0 0 0 0 0 0 GPRESSURE: 190900 0 0 0 0 0 0 0 0 0 PRESSAVG: 190900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190900 0 0 0 0 0 0 0 0 0 ENERGY: 190900 2809.0732 3277.4484 3261.6367 318.0061 -37.6777 -733.7261 0.0000 9544.0968 4336.2210 22775.0783 297.0036 18438.8573 22817.0668 297.5941 PRESSURE: 191000 0 0 0 0 0 0 0 0 0 GPRESSURE: 191000 0 0 0 0 0 0 0 0 0 PRESSAVG: 191000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191000 0 0 0 0 0 0 0 0 0 TIMING: 191000 CPU: 2863.87, 0.0151614/step Wall: 2881.82, 0.0152551/step, 0.0466129 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 2900.7601 3231.1243 3247.7044 305.0601 -37.9008 -795.4808 0.0000 9562.3056 4447.7583 22861.3313 304.6432 18413.5730 22903.0369 299.8320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 191000 WRITING COORDINATES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191100 0 0 0 0 0 0 0 0 0 GPRESSURE: 191100 0 0 0 0 0 0 0 0 0 PRESSAVG: 191100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191100 0 0 0 0 0 0 0 0 0 ENERGY: 191100 2886.3694 3302.0586 3235.3782 300.1366 -39.0270 -850.5657 0.0000 9574.0676 4454.0634 22862.4811 305.0751 18408.4177 22905.4850 302.4032 PRESSURE: 191200 0 0 0 0 0 0 0 0 0 GPRESSURE: 191200 0 0 0 0 0 0 0 0 0 PRESSAVG: 191200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191200 0 0 0 0 0 0 0 0 0 ENERGY: 191200 2909.2813 3314.7560 3259.8184 310.2483 -38.3054 -846.3092 0.0000 9569.9766 4400.9520 22880.4180 301.4373 18479.4660 22916.2753 301.5366 PRESSURE: 191300 0 0 0 0 0 0 0 0 0 GPRESSURE: 191300 0 0 0 0 0 0 0 0 0 PRESSAVG: 191300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191300 0 0 0 0 0 0 0 0 0 ENERGY: 191300 2862.2556 3357.1759 3285.4105 326.2686 -38.0143 -816.2727 0.0000 9555.3359 4385.0888 22917.2483 300.3508 18532.1595 22957.1325 303.1456 PRESSURE: 191400 0 0 0 0 0 0 0 0 0 GPRESSURE: 191400 0 0 0 0 0 0 0 0 0 PRESSAVG: 191400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191400 0 0 0 0 0 0 0 0 0 ENERGY: 191400 2857.7267 3265.4935 3263.9986 300.8033 -38.3172 -827.7677 0.0000 9574.1627 4515.8765 22911.9764 309.3089 18396.0999 22957.7630 304.0626 PRESSURE: 191500 0 0 0 0 0 0 0 0 0 GPRESSURE: 191500 0 0 0 0 0 0 0 0 0 PRESSAVG: 191500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191500 0 0 0 0 0 0 0 0 0 ENERGY: 191500 2772.5625 3288.7488 3325.7780 303.2366 -38.6536 -771.4474 0.0000 9559.0909 4370.8091 22810.1249 299.3727 18439.3158 22850.4458 301.9535 PRESSURE: 191600 0 0 0 0 0 0 0 0 0 GPRESSURE: 191600 0 0 0 0 0 0 0 0 0 PRESSAVG: 191600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191600 0 0 0 0 0 0 0 0 0 ENERGY: 191600 2824.7278 3230.0105 3307.2682 313.1491 -38.7880 -784.4184 0.0000 9562.4578 4459.4232 22873.8302 305.4422 18414.4070 22920.6631 301.7436 PRESSURE: 191700 0 0 0 0 0 0 0 0 0 GPRESSURE: 191700 0 0 0 0 0 0 0 0 0 PRESSAVG: 191700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191700 0 0 0 0 0 0 0 0 0 ENERGY: 191700 2789.0240 3302.7193 3269.0062 294.3343 -39.7465 -782.7471 0.0000 9576.2708 4367.2495 22776.1105 299.1289 18408.8611 22813.7290 300.6548 PRESSURE: 191800 0 0 0 0 0 0 0 0 0 GPRESSURE: 191800 0 0 0 0 0 0 0 0 0 PRESSAVG: 191800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191800 0 0 0 0 0 0 0 0 0 ENERGY: 191800 2919.4229 3237.0262 3322.9206 308.5313 -39.7208 -848.6389 0.0000 9570.3971 4353.9837 22823.9220 298.2203 18469.9383 22866.2580 299.9136 PRESSURE: 191900 0 0 0 0 0 0 0 0 0 GPRESSURE: 191900 0 0 0 0 0 0 0 0 0 PRESSAVG: 191900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191900 0 0 0 0 0 0 0 0 0 ENERGY: 191900 2859.8768 3308.2908 3312.3300 301.5746 -40.0411 -797.4163 0.0000 9545.6016 4410.8134 22901.0299 302.1127 18490.2164 22941.7664 301.0372 PRESSURE: 192000 0 0 0 0 0 0 0 0 0 GPRESSURE: 192000 0 0 0 0 0 0 0 0 0 PRESSAVG: 192000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192000 0 0 0 0 0 0 0 0 0 TIMING: 192000 CPU: 2878.45, 0.0145775/step Wall: 2896.49, 0.0146682/step, 0.0407451 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 2817.5533 3319.2547 3286.4870 291.5790 -40.2592 -723.0250 0.0000 9541.7479 4389.1456 22882.4832 300.6286 18493.3376 22921.5606 303.1756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 192000 WRITING COORDINATES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 192100 0 0 0 0 0 0 0 0 0 GPRESSURE: 192100 0 0 0 0 0 0 0 0 0 PRESSAVG: 192100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192100 0 0 0 0 0 0 0 0 0 ENERGY: 192100 2839.6038 3284.2470 3300.0783 297.2154 -39.5288 -806.6169 0.0000 9566.8739 4517.4670 22959.3398 309.4178 18441.8728 22999.9937 303.8083 PRESSURE: 192200 0 0 0 0 0 0 0 0 0 GPRESSURE: 192200 0 0 0 0 0 0 0 0 0 PRESSAVG: 192200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192200 0 0 0 0 0 0 0 0 0 ENERGY: 192200 2846.4684 3322.0008 3253.1253 312.1427 -39.0076 -791.0375 0.0000 9571.0481 4421.1645 22895.9047 302.8217 18474.7402 22932.9407 303.5501 LDB: ============= START OF LOAD BALANCING ============== 2900.99 LDB: ============== END OF LOAD BALANCING =============== 2900.99 LDB: =============== DONE WITH MIGRATION ================ 2900.99 PRESSURE: 192300 0 0 0 0 0 0 0 0 0 GPRESSURE: 192300 0 0 0 0 0 0 0 0 0 PRESSAVG: 192300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192300 0 0 0 0 0 0 0 0 0 ENERGY: 192300 2909.6674 3274.8146 3276.8000 308.1611 -38.3087 -833.8485 0.0000 9543.3020 4388.6358 22829.2236 300.5937 18440.5878 22872.5758 300.4635 LDB: ============= START OF LOAD BALANCING ============== 2902.48 LDB: ============== END OF LOAD BALANCING =============== 2902.48 LDB: =============== DONE WITH MIGRATION ================ 2902.48 PRESSURE: 192400 0 0 0 0 0 0 0 0 0 GPRESSURE: 192400 0 0 0 0 0 0 0 0 0 PRESSAVG: 192400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192400 0 0 0 0 0 0 0 0 0 ENERGY: 192400 2751.7289 3330.6715 3255.5125 305.8110 -39.0382 -749.1323 0.0000 9540.0947 4457.6554 22853.3035 305.3211 18395.6481 22893.9491 300.3943 PRESSURE: 192500 0 0 0 0 0 0 0 0 0 GPRESSURE: 192500 0 0 0 0 0 0 0 0 0 PRESSAVG: 192500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192500 0 0 0 0 0 0 0 0 0 ENERGY: 192500 2851.2944 3330.8381 3251.2912 328.6447 -38.7323 -768.3137 0.0000 9538.2338 4444.1245 22937.3808 304.3943 18493.2563 22980.2275 302.4347 PRESSURE: 192600 0 0 0 0 0 0 0 0 0 GPRESSURE: 192600 0 0 0 0 0 0 0 0 0 PRESSAVG: 192600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192600 0 0 0 0 0 0 0 0 0 ENERGY: 192600 2941.7982 3372.2986 3250.1348 317.0911 -39.9413 -834.6359 0.0000 9541.3193 4402.2878 22950.3525 301.5288 18548.0647 22989.7708 303.9210 PRESSURE: 192700 0 0 0 0 0 0 0 0 0 GPRESSURE: 192700 0 0 0 0 0 0 0 0 0 PRESSAVG: 192700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192700 0 0 0 0 0 0 0 0 0 ENERGY: 192700 2865.4303 3331.2268 3230.1668 291.8272 -37.2199 -781.4922 0.0000 9513.9346 4478.6900 22892.5635 306.7619 18413.8735 22931.5722 305.7409 PRESSURE: 192800 0 0 0 0 0 0 0 0 0 GPRESSURE: 192800 0 0 0 0 0 0 0 0 0 PRESSAVG: 192800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192800 0 0 0 0 0 0 0 0 0 ENERGY: 192800 2843.9142 3322.2996 3298.4196 307.7970 -38.9930 -801.4803 0.0000 9524.8144 4429.3295 22886.1010 303.3810 18456.7715 22926.5838 302.0946 PRESSURE: 192900 0 0 0 0 0 0 0 0 0 GPRESSURE: 192900 0 0 0 0 0 0 0 0 0 PRESSAVG: 192900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192900 0 0 0 0 0 0 0 0 0 ENERGY: 192900 2839.5324 3325.2173 3250.1293 320.9988 -38.5932 -824.1992 0.0000 9538.4493 4366.4424 22777.9770 299.0736 18411.5346 22816.4539 301.9808 PRESSURE: 193000 0 0 0 0 0 0 0 0 0 GPRESSURE: 193000 0 0 0 0 0 0 0 0 0 PRESSAVG: 193000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193000 0 0 0 0 0 0 0 0 0 TIMING: 193000 CPU: 2893.08, 0.0146299/step Wall: 2911.21, 0.0147194/step, 0.0367986 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 2855.5757 3291.6990 3260.9751 298.2789 -38.1411 -782.1398 0.0000 9531.6205 4428.4187 22846.2870 303.3186 18417.8683 22883.7038 301.4721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 193000 WRITING COORDINATES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 193100 0 0 0 0 0 0 0 0 0 GPRESSURE: 193100 0 0 0 0 0 0 0 0 0 PRESSAVG: 193100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193100 0 0 0 0 0 0 0 0 0 ENERGY: 193100 2849.0360 3297.0687 3277.3663 292.3586 -36.8261 -771.8267 0.0000 9514.7061 4439.3369 22861.2199 304.0664 18421.8829 22906.0396 302.1734 PRESSURE: 193200 0 0 0 0 0 0 0 0 0 GPRESSURE: 193200 0 0 0 0 0 0 0 0 0 PRESSAVG: 193200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193200 0 0 0 0 0 0 0 0 0 ENERGY: 193200 2869.6815 3301.9866 3256.0624 304.2614 -38.2708 -716.5764 0.0000 9499.1481 4379.4497 22855.7424 299.9645 18476.2927 22899.1689 302.7282 PRESSURE: 193300 0 0 0 0 0 0 0 0 0 GPRESSURE: 193300 0 0 0 0 0 0 0 0 0 PRESSAVG: 193300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193300 0 0 0 0 0 0 0 0 0 ENERGY: 193300 2823.9296 3344.3512 3299.5508 328.9888 -38.8088 -790.9675 0.0000 9520.7940 4348.1236 22835.9618 297.8189 18487.8382 22869.2284 302.3003 PRESSURE: 193400 0 0 0 0 0 0 0 0 0 GPRESSURE: 193400 0 0 0 0 0 0 0 0 0 PRESSAVG: 193400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193400 0 0 0 0 0 0 0 0 0 ENERGY: 193400 2882.9077 3267.7951 3272.3183 304.6725 -40.0244 -816.2550 0.0000 9529.0694 4449.0330 22849.5167 304.7305 18400.4836 22892.6151 301.0118 PRESSURE: 193500 0 0 0 0 0 0 0 0 0 GPRESSURE: 193500 0 0 0 0 0 0 0 0 0 PRESSAVG: 193500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193500 0 0 0 0 0 0 0 0 0 ENERGY: 193500 2897.0293 3289.2209 3284.1846 288.2600 -39.2587 -839.5401 0.0000 9545.0906 4378.5508 22803.5375 299.9030 18424.9867 22843.0232 300.5787 PRESSURE: 193600 0 0 0 0 0 0 0 0 0 GPRESSURE: 193600 0 0 0 0 0 0 0 0 0 PRESSAVG: 193600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193600 0 0 0 0 0 0 0 0 0 ENERGY: 193600 2901.4072 3330.9076 3250.2946 316.0961 -37.1500 -858.2461 0.0000 9562.8258 4335.0193 22801.1545 296.9213 18466.1352 22843.3332 299.7668 PRESSURE: 193700 0 0 0 0 0 0 0 0 0 GPRESSURE: 193700 0 0 0 0 0 0 0 0 0 PRESSAVG: 193700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193700 0 0 0 0 0 0 0 0 0 ENERGY: 193700 2866.5133 3304.0860 3242.3070 301.5912 -37.9537 -798.5369 0.0000 9559.6149 4301.0134 22738.6352 294.5921 18437.6219 22774.1498 299.4084 PRESSURE: 193800 0 0 0 0 0 0 0 0 0 GPRESSURE: 193800 0 0 0 0 0 0 0 0 0 PRESSAVG: 193800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193800 0 0 0 0 0 0 0 0 0 ENERGY: 193800 2802.4868 3243.0819 3243.9813 296.1604 -37.9153 -751.6700 0.0000 9543.6238 4286.3984 22626.1471 293.5911 18339.7487 22665.3186 295.0542 PRESSURE: 193900 0 0 0 0 0 0 0 0 0 GPRESSURE: 193900 0 0 0 0 0 0 0 0 0 PRESSAVG: 193900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193900 0 0 0 0 0 0 0 0 0 ENERGY: 193900 2849.6340 3251.1355 3263.2739 290.7210 -37.4162 -782.9331 0.0000 9530.8883 4263.4320 22628.7355 292.0180 18365.3034 22662.3161 293.8523 PRESSURE: 194000 0 0 0 0 0 0 0 0 0 GPRESSURE: 194000 0 0 0 0 0 0 0 0 0 PRESSAVG: 194000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194000 0 0 0 0 0 0 0 0 0 TIMING: 194000 CPU: 2907.48, 0.0144068/step Wall: 2925.71, 0.0144975/step, 0.0322166 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 2803.3712 3245.5117 3270.0074 310.0545 -39.2021 -772.8003 0.0000 9531.0751 4341.4796 22689.4971 297.3638 18348.0175 22734.7759 296.3329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 194000 WRITING COORDINATES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 194100 0 0 0 0 0 0 0 0 0 GPRESSURE: 194100 0 0 0 0 0 0 0 0 0 PRESSAVG: 194100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194100 0 0 0 0 0 0 0 0 0 ENERGY: 194100 2836.2627 3216.7057 3293.1927 285.2408 -39.0209 -744.4944 0.0000 9532.3508 4358.8849 22739.1224 298.5560 18380.2374 22778.8072 298.3734 PRESSURE: 194200 0 0 0 0 0 0 0 0 0 GPRESSURE: 194200 0 0 0 0 0 0 0 0 0 PRESSAVG: 194200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194200 0 0 0 0 0 0 0 0 0 ENERGY: 194200 2834.7160 3267.2022 3284.4721 299.6356 -38.8082 -804.5061 0.0000 9550.4596 4370.3371 22763.5082 299.3404 18393.1711 22800.7316 298.0054 PRESSURE: 194300 0 0 0 0 0 0 0 0 0 GPRESSURE: 194300 0 0 0 0 0 0 0 0 0 PRESSAVG: 194300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194300 0 0 0 0 0 0 0 0 0 ENERGY: 194300 2758.4718 3234.1982 3264.1136 292.4111 -37.2332 -753.7947 0.0000 9558.7996 4404.3847 22721.3512 301.6724 18316.9664 22764.0141 298.2474 PRESSURE: 194400 0 0 0 0 0 0 0 0 0 GPRESSURE: 194400 0 0 0 0 0 0 0 0 0 PRESSAVG: 194400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194400 0 0 0 0 0 0 0 0 0 ENERGY: 194400 2793.3706 3242.0069 3284.5229 297.6131 -39.7899 -825.7674 0.0000 9580.4094 4448.6438 22781.0095 304.7039 18332.3657 22819.6900 298.7996 PRESSURE: 194500 0 0 0 0 0 0 0 0 0 GPRESSURE: 194500 0 0 0 0 0 0 0 0 0 PRESSAVG: 194500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194500 0 0 0 0 0 0 0 0 0 ENERGY: 194500 2802.6839 3332.7681 3254.9887 306.3631 -39.6625 -790.8634 0.0000 9583.1534 4354.3630 22803.7942 298.2462 18449.4312 22842.6837 299.3791 PRESSURE: 194600 0 0 0 0 0 0 0 0 0 GPRESSURE: 194600 0 0 0 0 0 0 0 0 0 PRESSAVG: 194600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194600 0 0 0 0 0 0 0 0 0 ENERGY: 194600 2823.9714 3272.5536 3283.1751 314.8170 -40.2651 -804.1510 0.0000 9586.5367 4366.3035 22802.9412 299.0641 18436.6378 22837.2259 299.6532 PRESSURE: 194700 0 0 0 0 0 0 0 0 0 GPRESSURE: 194700 0 0 0 0 0 0 0 0 0 PRESSAVG: 194700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194700 0 0 0 0 0 0 0 0 0 ENERGY: 194700 2905.8866 3231.6024 3235.3275 327.7990 -39.4740 -783.7529 0.0000 9584.0516 4318.2367 22779.6768 295.7718 18461.4401 22820.9777 298.2927 PRESSURE: 194800 0 0 0 0 0 0 0 0 0 GPRESSURE: 194800 0 0 0 0 0 0 0 0 0 PRESSAVG: 194800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194800 0 0 0 0 0 0 0 0 0 ENERGY: 194800 2858.7414 3275.1065 3272.8933 294.4248 -40.9352 -802.0451 0.0000 9563.5706 4329.9317 22751.6880 296.5729 18421.7563 22782.6006 298.6326 PRESSURE: 194900 0 0 0 0 0 0 0 0 0 GPRESSURE: 194900 0 0 0 0 0 0 0 0 0 PRESSAVG: 194900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194900 0 0 0 0 0 0 0 0 0 ENERGY: 194900 2893.2327 3259.1845 3292.2455 290.5949 -38.8946 -837.6106 0.0000 9578.0806 4342.0750 22778.9081 297.4046 18436.8332 22818.2222 297.5819 PRESSURE: 195000 0 0 0 0 0 0 0 0 0 GPRESSURE: 195000 0 0 0 0 0 0 0 0 0 PRESSAVG: 195000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195000 0 0 0 0 0 0 0 0 0 TIMING: 195000 CPU: 2921.76, 0.0142724/step Wall: 2940.07, 0.0143607/step, 0.0279235 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 2869.8152 3250.1193 3272.7047 299.3781 -37.0531 -814.2687 0.0000 9566.3089 4323.7818 22730.7862 296.1516 18407.0044 22774.8588 298.4905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195100 0 0 0 0 0 0 0 0 0 GPRESSURE: 195100 0 0 0 0 0 0 0 0 0 PRESSAVG: 195100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195100 0 0 0 0 0 0 0 0 0 ENERGY: 195100 2821.9401 3250.1950 3296.8146 313.4731 -38.9803 -858.7913 0.0000 9541.6938 4353.2407 22679.5857 298.1694 18326.3450 22724.9147 297.0635 PRESSURE: 195200 0 0 0 0 0 0 0 0 0 GPRESSURE: 195200 0 0 0 0 0 0 0 0 0 PRESSAVG: 195200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195200 0 0 0 0 0 0 0 0 0 ENERGY: 195200 2778.3856 3341.8644 3271.1747 294.6863 -38.2942 -792.1795 0.0000 9550.6788 4278.4207 22684.7369 293.0447 18406.3162 22725.6568 295.9541 PRESSURE: 195300 0 0 0 0 0 0 0 0 0 GPRESSURE: 195300 0 0 0 0 0 0 0 0 0 PRESSAVG: 195300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195300 0 0 0 0 0 0 0 0 0 ENERGY: 195300 2822.2994 3352.4708 3272.1778 287.6970 -37.7819 -860.3346 0.0000 9549.2861 4347.4781 22733.2926 297.7747 18385.8145 22774.5126 296.3908 PRESSURE: 195400 0 0 0 0 0 0 0 0 0 GPRESSURE: 195400 0 0 0 0 0 0 0 0 0 PRESSAVG: 195400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195400 0 0 0 0 0 0 0 0 0 ENERGY: 195400 2844.6468 3167.1071 3277.3098 305.6450 -38.6212 -787.0061 0.0000 9541.1734 4365.6110 22675.8659 299.0167 18310.2549 22719.2385 297.4125 PRESSURE: 195500 0 0 0 0 0 0 0 0 0 GPRESSURE: 195500 0 0 0 0 0 0 0 0 0 PRESSAVG: 195500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195500 0 0 0 0 0 0 0 0 0 ENERGY: 195500 2784.1321 3257.4565 3304.9945 281.8134 -41.5259 -773.8367 0.0000 9539.0103 4328.2026 22680.2468 296.4544 18352.0442 22720.5877 297.2417 PRESSURE: 195600 0 0 0 0 0 0 0 0 0 GPRESSURE: 195600 0 0 0 0 0 0 0 0 0 PRESSAVG: 195600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195600 0 0 0 0 0 0 0 0 0 ENERGY: 195600 2860.0337 3281.0166 3278.5860 322.6837 -40.6191 -791.0582 0.0000 9531.0219 4311.6265 22753.2911 295.3191 18441.6646 22791.1566 296.2864 PRESSURE: 195700 0 0 0 0 0 0 0 0 0 GPRESSURE: 195700 0 0 0 0 0 0 0 0 0 PRESSAVG: 195700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195700 0 0 0 0 0 0 0 0 0 ENERGY: 195700 2884.8148 3233.8695 3280.4938 296.1368 -40.2453 -818.8387 0.0000 9562.7383 4370.2901 22769.2592 299.3371 18398.9691 22812.3166 299.9227 PRESSURE: 195800 0 0 0 0 0 0 0 0 0 GPRESSURE: 195800 0 0 0 0 0 0 0 0 0 PRESSAVG: 195800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195800 0 0 0 0 0 0 0 0 0 ENERGY: 195800 2848.4740 3269.2349 3280.2859 302.1044 -39.1068 -804.7919 0.0000 9579.2808 4389.6511 22825.1323 300.6632 18435.4813 22866.2975 300.2545 PRESSURE: 195900 0 0 0 0 0 0 0 0 0 GPRESSURE: 195900 0 0 0 0 0 0 0 0 0 PRESSAVG: 195900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195900 0 0 0 0 0 0 0 0 0 ENERGY: 195900 2847.3101 3270.1001 3298.5184 285.1229 -37.3192 -779.8868 0.0000 9572.1716 4333.1681 22789.1852 296.7945 18456.0171 22827.9621 300.0660 PRESSURE: 196000 0 0 0 0 0 0 0 0 0 GPRESSURE: 196000 0 0 0 0 0 0 0 0 0 PRESSAVG: 196000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196000 0 0 0 0 0 0 0 0 0 TIMING: 196000 CPU: 2936.13, 0.0143693/step Wall: 2954.53, 0.0144579/step, 0.0240965 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 2860.2756 3321.9969 3272.1261 288.6073 -37.9805 -842.1329 0.0000 9556.2158 4384.3426 22803.4509 300.2997 18419.1083 22846.6915 298.5281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 196000 WRITING COORDINATES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196100 0 0 0 0 0 0 0 0 0 GPRESSURE: 196100 0 0 0 0 0 0 0 0 0 PRESSAVG: 196100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196100 0 0 0 0 0 0 0 0 0 ENERGY: 196100 2886.2763 3262.9129 3305.3202 309.4676 -37.7380 -850.8013 0.0000 9547.1393 4397.1937 22819.7707 301.1799 18422.5770 22865.4942 301.1640 PRESSURE: 196200 0 0 0 0 0 0 0 0 0 GPRESSURE: 196200 0 0 0 0 0 0 0 0 0 PRESSAVG: 196200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196200 0 0 0 0 0 0 0 0 0 ENERGY: 196200 2927.2721 3253.7625 3284.9592 294.6506 -38.9238 -815.8844 0.0000 9539.1246 4484.0930 22929.0539 307.1319 18444.9609 22970.0055 302.3695 LDB: ============= START OF LOAD BALANCING ============== 2958.91 LDB: ============== END OF LOAD BALANCING =============== 2958.91 LDB: =============== DONE WITH MIGRATION ================ 2958.91 PRESSURE: 196300 0 0 0 0 0 0 0 0 0 GPRESSURE: 196300 0 0 0 0 0 0 0 0 0 PRESSAVG: 196300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196300 0 0 0 0 0 0 0 0 0 ENERGY: 196300 2867.5994 3286.2821 3284.0169 320.7530 -38.7482 -839.6732 0.0000 9555.5035 4403.4538 22839.1874 301.6087 18435.7336 22883.8743 302.2785 LDB: ============= START OF LOAD BALANCING ============== 2960.34 LDB: ============== END OF LOAD BALANCING =============== 2960.34 LDB: =============== DONE WITH MIGRATION ================ 2960.34 PRESSURE: 196400 0 0 0 0 0 0 0 0 0 GPRESSURE: 196400 0 0 0 0 0 0 0 0 0 PRESSAVG: 196400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196400 0 0 0 0 0 0 0 0 0 ENERGY: 196400 2802.2251 3266.4262 3314.0132 296.3209 -38.6614 -790.5513 0.0000 9555.5332 4393.8658 22799.1718 300.9519 18405.3059 22839.8823 299.3982 PRESSURE: 196500 0 0 0 0 0 0 0 0 0 GPRESSURE: 196500 0 0 0 0 0 0 0 0 0 PRESSAVG: 196500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196500 0 0 0 0 0 0 0 0 0 ENERGY: 196500 2892.3756 3295.3842 3301.6440 293.9148 -39.5697 -848.7421 0.0000 9552.1923 4403.3459 22850.5450 301.6013 18447.1991 22891.9302 301.3385 PRESSURE: 196600 0 0 0 0 0 0 0 0 0 GPRESSURE: 196600 0 0 0 0 0 0 0 0 0 PRESSAVG: 196600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196600 0 0 0 0 0 0 0 0 0 ENERGY: 196600 2898.6677 3332.5729 3334.3485 299.3045 -40.9195 -807.0703 0.0000 9560.1951 4409.2342 22986.3332 302.0046 18577.0990 23026.8386 302.8683 PRESSURE: 196700 0 0 0 0 0 0 0 0 0 GPRESSURE: 196700 0 0 0 0 0 0 0 0 0 PRESSAVG: 196700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196700 0 0 0 0 0 0 0 0 0 ENERGY: 196700 2912.8128 3290.9328 3296.4993 308.7001 -41.9701 -796.0227 0.0000 9543.1528 4444.6726 22958.7776 304.4319 18514.1049 23001.5011 305.3829 PRESSURE: 196800 0 0 0 0 0 0 0 0 0 GPRESSURE: 196800 0 0 0 0 0 0 0 0 0 PRESSAVG: 196800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196800 0 0 0 0 0 0 0 0 0 ENERGY: 196800 2902.4986 3270.9377 3255.1168 299.7615 -40.9381 -802.5252 0.0000 9560.9143 4470.9788 22916.7444 306.2337 18445.7656 22955.2813 305.7762 PRESSURE: 196900 0 0 0 0 0 0 0 0 0 GPRESSURE: 196900 0 0 0 0 0 0 0 0 0 PRESSAVG: 196900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196900 0 0 0 0 0 0 0 0 0 ENERGY: 196900 2835.7426 3326.8082 3251.7057 296.2152 -40.6209 -821.7982 0.0000 9562.8809 4374.9101 22785.8437 299.6536 18410.9336 22827.6348 301.6482 PRESSURE: 197000 0 0 0 0 0 0 0 0 0 GPRESSURE: 197000 0 0 0 0 0 0 0 0 0 PRESSAVG: 197000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197000 0 0 0 0 0 0 0 0 0 TIMING: 197000 CPU: 2950.68, 0.0145567/step Wall: 2969.17, 0.014647/step, 0.020343 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 2844.3212 3304.6343 3223.4345 302.0738 -40.9104 -794.3062 0.0000 9552.0573 4409.3552 22800.6597 302.0129 18391.3045 22847.5078 300.5283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 197100 0 0 0 0 0 0 0 0 0 GPRESSURE: 197100 0 0 0 0 0 0 0 0 0 PRESSAVG: 197100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197100 0 0 0 0 0 0 0 0 0 ENERGY: 197100 2865.7604 3318.0604 3272.8852 312.3651 -38.9746 -814.1936 0.0000 9554.6910 4367.1872 22837.7812 299.1246 18470.5939 22880.2774 300.6308 PRESSURE: 197200 0 0 0 0 0 0 0 0 0 GPRESSURE: 197200 0 0 0 0 0 0 0 0 0 PRESSAVG: 197200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197200 0 0 0 0 0 0 0 0 0 ENERGY: 197200 2814.6695 3265.6251 3288.0565 309.8146 -40.7113 -799.2410 0.0000 9555.2241 4432.6979 22826.1355 303.6117 18393.4376 22868.9846 302.1833 PRESSURE: 197300 0 0 0 0 0 0 0 0 0 GPRESSURE: 197300 0 0 0 0 0 0 0 0 0 PRESSAVG: 197300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197300 0 0 0 0 0 0 0 0 0 ENERGY: 197300 2882.3522 3322.5275 3236.0562 310.8397 -39.8017 -847.0824 0.0000 9549.2849 4448.9575 22863.1341 304.7254 18414.1766 22908.4777 300.5339 PRESSURE: 197400 0 0 0 0 0 0 0 0 0 GPRESSURE: 197400 0 0 0 0 0 0 0 0 0 PRESSAVG: 197400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197400 0 0 0 0 0 0 0 0 0 ENERGY: 197400 2879.3446 3286.0794 3281.6164 295.4113 -40.4115 -775.6672 0.0000 9558.8338 4295.1443 22780.3511 294.1901 18485.2068 22817.2474 300.3157 PRESSURE: 197500 0 0 0 0 0 0 0 0 0 GPRESSURE: 197500 0 0 0 0 0 0 0 0 0 PRESSAVG: 197500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197500 0 0 0 0 0 0 0 0 0 ENERGY: 197500 2794.5464 3306.8318 3264.4190 305.5477 -38.5080 -760.4124 0.0000 9555.5346 4356.0818 22784.0409 298.3640 18427.9590 22825.5489 298.8389 PRESSURE: 197600 0 0 0 0 0 0 0 0 0 GPRESSURE: 197600 0 0 0 0 0 0 0 0 0 PRESSAVG: 197600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197600 0 0 0 0 0 0 0 0 0 ENERGY: 197600 2803.5601 3284.7408 3273.5515 303.8111 -39.5457 -836.4365 0.0000 9570.6393 4397.0993 22757.4198 301.1734 18360.3205 22797.7409 299.5176 PRESSURE: 197700 0 0 0 0 0 0 0 0 0 GPRESSURE: 197700 0 0 0 0 0 0 0 0 0 PRESSAVG: 197700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197700 0 0 0 0 0 0 0 0 0 ENERGY: 197700 2859.6961 3247.3564 3274.1345 321.6864 -39.0512 -819.0316 0.0000 9571.0315 4358.9593 22774.7814 298.5611 18415.8221 22811.4638 300.0293 PRESSURE: 197800 0 0 0 0 0 0 0 0 0 GPRESSURE: 197800 0 0 0 0 0 0 0 0 0 PRESSAVG: 197800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197800 0 0 0 0 0 0 0 0 0 ENERGY: 197800 2816.9684 3271.2608 3285.4371 306.7531 -39.0583 -781.0454 0.0000 9547.6730 4323.3129 22731.3016 296.1195 18407.9887 22775.3916 297.5616 PRESSURE: 197900 0 0 0 0 0 0 0 0 0 GPRESSURE: 197900 0 0 0 0 0 0 0 0 0 PRESSAVG: 197900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197900 0 0 0 0 0 0 0 0 0 ENERGY: 197900 2806.7859 3257.4455 3247.0364 320.5473 -39.4265 -757.6113 0.0000 9571.0880 4332.5363 22738.4016 296.7513 18405.8653 22780.0135 297.4755 PRESSURE: 198000 0 0 0 0 0 0 0 0 0 GPRESSURE: 198000 0 0 0 0 0 0 0 0 0 PRESSAVG: 198000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198000 0 0 0 0 0 0 0 0 0 TIMING: 198000 CPU: 2965.09, 0.0144029/step Wall: 2983.67, 0.0144926/step, 0.0161029 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 2830.1096 3275.2000 3288.4916 302.5137 -39.9655 -788.2315 0.0000 9563.9308 4340.5302 22772.5789 297.2988 18432.0488 22811.0031 299.2729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 198000 WRITING COORDINATES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 198100 0 0 0 0 0 0 0 0 0 GPRESSURE: 198100 0 0 0 0 0 0 0 0 0 PRESSAVG: 198100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198100 0 0 0 0 0 0 0 0 0 ENERGY: 198100 2789.8207 3305.6908 3277.7330 300.7089 -40.6351 -749.5393 0.0000 9567.7396 4384.6607 22836.1793 300.3214 18451.5186 22882.9202 299.8405 PRESSURE: 198200 0 0 0 0 0 0 0 0 0 GPRESSURE: 198200 0 0 0 0 0 0 0 0 0 PRESSAVG: 198200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198200 0 0 0 0 0 0 0 0 0 ENERGY: 198200 2834.8038 3249.3270 3299.7478 319.9730 -41.1853 -781.2189 0.0000 9562.7872 4346.1036 22790.3383 297.6805 18444.2347 22827.0752 299.8137 PRESSURE: 198300 0 0 0 0 0 0 0 0 0 GPRESSURE: 198300 0 0 0 0 0 0 0 0 0 PRESSAVG: 198300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198300 0 0 0 0 0 0 0 0 0 ENERGY: 198300 2815.8566 3238.2417 3314.7653 301.0941 -41.3233 -820.0075 0.0000 9562.6403 4367.7382 22739.0054 299.1624 18371.2672 22778.5813 299.9768 PRESSURE: 198400 0 0 0 0 0 0 0 0 0 GPRESSURE: 198400 0 0 0 0 0 0 0 0 0 PRESSAVG: 198400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198400 0 0 0 0 0 0 0 0 0 ENERGY: 198400 2776.3832 3226.4335 3253.2486 307.6310 -41.5302 -763.7425 0.0000 9554.4174 4399.3860 22712.2270 301.3300 18312.8410 22757.1013 298.8562 PRESSURE: 198500 0 0 0 0 0 0 0 0 0 GPRESSURE: 198500 0 0 0 0 0 0 0 0 0 PRESSAVG: 198500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198500 0 0 0 0 0 0 0 0 0 ENERGY: 198500 2847.9648 3215.5666 3250.6407 282.6222 -39.9641 -812.7211 0.0000 9565.1808 4377.2491 22686.5390 299.8138 18309.2899 22726.7460 296.8072 PRESSURE: 198600 0 0 0 0 0 0 0 0 0 GPRESSURE: 198600 0 0 0 0 0 0 0 0 0 PRESSAVG: 198600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198600 0 0 0 0 0 0 0 0 0 ENERGY: 198600 2841.9161 3250.9027 3265.6892 294.8835 -39.8798 -788.4423 0.0000 9572.7096 4314.7943 22712.5732 295.5360 18397.7789 22752.3230 296.8047 PRESSURE: 198700 0 0 0 0 0 0 0 0 0 GPRESSURE: 198700 0 0 0 0 0 0 0 0 0 PRESSAVG: 198700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198700 0 0 0 0 0 0 0 0 0 ENERGY: 198700 2842.5772 3243.8405 3274.4543 291.9729 -40.1748 -795.9627 0.0000 9578.6110 4391.0622 22786.3806 300.7599 18395.3184 22830.6569 297.6701 PRESSURE: 198800 0 0 0 0 0 0 0 0 0 GPRESSURE: 198800 0 0 0 0 0 0 0 0 0 PRESSAVG: 198800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198800 0 0 0 0 0 0 0 0 0 ENERGY: 198800 2920.8702 3308.7095 3265.4270 314.7303 -39.7866 -827.4801 0.0000 9576.2395 4317.0106 22835.7204 295.6878 18518.7097 22869.5450 300.6989 PRESSURE: 198900 0 0 0 0 0 0 0 0 0 GPRESSURE: 198900 0 0 0 0 0 0 0 0 0 PRESSAVG: 198900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198900 0 0 0 0 0 0 0 0 0 ENERGY: 198900 2857.2213 3265.2552 3225.6507 319.8742 -39.0922 -769.4940 0.0000 9568.9318 4463.1559 22891.5029 305.6979 18428.3470 22929.7713 301.3968 PRESSURE: 199000 0 0 0 0 0 0 0 0 0 GPRESSURE: 199000 0 0 0 0 0 0 0 0 0 PRESSAVG: 199000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199000 0 0 0 0 0 0 0 0 0 TIMING: 199000 CPU: 2979.7, 0.0146127/step Wall: 2998.37, 0.0147025/step, 0.0122521 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 2786.8246 3412.9868 3265.2330 310.3863 -38.7611 -784.6437 0.0000 9540.0227 4363.5244 22855.5731 298.8737 18492.0487 22886.0617 301.3298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 199000 WRITING COORDINATES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 199100 0 0 0 0 0 0 0 0 0 GPRESSURE: 199100 0 0 0 0 0 0 0 0 0 PRESSAVG: 199100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199100 0 0 0 0 0 0 0 0 0 ENERGY: 199100 2825.9863 3316.3445 3282.8026 315.1179 -39.0497 -790.1547 0.0000 9535.4169 4349.6151 22796.0789 297.9210 18446.4638 22837.1202 301.9445 PRESSURE: 199200 0 0 0 0 0 0 0 0 0 GPRESSURE: 199200 0 0 0 0 0 0 0 0 0 PRESSAVG: 199200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199200 0 0 0 0 0 0 0 0 0 ENERGY: 199200 2790.5367 3291.2217 3294.4442 295.2344 -39.6211 -802.0783 0.0000 9559.8425 4424.1404 22813.7204 303.0256 18389.5800 22853.7422 301.2509 PRESSURE: 199300 0 0 0 0 0 0 0 0 0 GPRESSURE: 199300 0 0 0 0 0 0 0 0 0 PRESSAVG: 199300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199300 0 0 0 0 0 0 0 0 0 ENERGY: 199300 2821.9863 3300.9715 3280.0600 299.5106 -40.2221 -808.9964 0.0000 9551.7565 4465.8416 22870.9080 305.8818 18405.0664 22915.7403 300.1107 PRESSURE: 199400 0 0 0 0 0 0 0 0 0 GPRESSURE: 199400 0 0 0 0 0 0 0 0 0 PRESSAVG: 199400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199400 0 0 0 0 0 0 0 0 0 ENERGY: 199400 2850.2219 3303.7369 3283.1752 326.3326 -39.6161 -739.7243 0.0000 9539.9886 4374.2234 22898.3383 299.6066 18524.1148 22934.7043 302.4614 PRESSURE: 199500 0 0 0 0 0 0 0 0 0 GPRESSURE: 199500 0 0 0 0 0 0 0 0 0 PRESSAVG: 199500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199500 0 0 0 0 0 0 0 0 0 ENERGY: 199500 2835.0941 3343.2893 3249.1083 285.3041 -39.9801 -805.5610 0.0000 9557.0439 4425.0974 22849.3960 303.0911 18424.2986 22889.3130 302.0514 PRESSURE: 199600 0 0 0 0 0 0 0 0 0 GPRESSURE: 199600 0 0 0 0 0 0 0 0 0 PRESSAVG: 199600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199600 0 0 0 0 0 0 0 0 0 ENERGY: 199600 2778.7861 3337.8105 3273.8137 317.2538 -41.5598 -771.2261 0.0000 9550.1551 4470.6642 22915.6976 306.2121 18445.0334 22957.3510 303.9854 PRESSURE: 199700 0 0 0 0 0 0 0 0 0 GPRESSURE: 199700 0 0 0 0 0 0 0 0 0 PRESSAVG: 199700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199700 0 0 0 0 0 0 0 0 0 ENERGY: 199700 2845.5881 3274.3243 3278.2624 311.7220 -40.0483 -769.5481 0.0000 9566.0863 4394.6376 22861.0243 301.0048 18466.3867 22896.9978 303.3262 PRESSURE: 199800 0 0 0 0 0 0 0 0 0 GPRESSURE: 199800 0 0 0 0 0 0 0 0 0 PRESSAVG: 199800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199800 0 0 0 0 0 0 0 0 0 ENERGY: 199800 2841.5819 3273.9123 3289.5171 306.0456 -40.4895 -758.3544 0.0000 9577.2681 4330.1891 22819.6701 296.5905 18489.4810 22853.9677 301.5102 PRESSURE: 199900 0 0 0 0 0 0 0 0 0 GPRESSURE: 199900 0 0 0 0 0 0 0 0 0 PRESSAVG: 199900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199900 0 0 0 0 0 0 0 0 0 ENERGY: 199900 2821.2119 3301.4100 3254.2484 315.0156 -41.0128 -839.9199 0.0000 9574.2056 4321.5910 22706.7498 296.0016 18385.1588 22749.3953 298.1538 PRESSURE: 200000 0 0 0 0 0 0 0 0 0 GPRESSURE: 200000 0 0 0 0 0 0 0 0 0 PRESSAVG: 200000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200000 0 0 0 0 0 0 0 0 0 TIMING: 200000 CPU: 2994.21, 0.0145112/step Wall: 3012.97, 0.0146032/step, 0.00811291 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 2820.7531 3257.4071 3274.7693 290.2910 -41.9678 -807.0808 0.0000 9555.6873 4391.6521 22741.5113 300.8003 18349.8592 22780.1334 297.3250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 200100 0 0 0 0 0 0 0 0 0 GPRESSURE: 200100 0 0 0 0 0 0 0 0 0 PRESSAVG: 200100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200100 0 0 0 0 0 0 0 0 0 ENERGY: 200100 2870.0664 3229.2680 3295.5257 339.5772 -40.0139 -767.6141 0.0000 9535.6333 4337.1664 22799.6091 297.0684 18462.4426 22838.1167 299.4810 PRESSURE: 200200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200200 0 0 0 0 0 0 0 0 0 ENERGY: 200200 2826.6169 3249.1832 3279.0488 320.3990 -41.5239 -797.1216 0.0000 9549.4364 4448.1900 22834.2289 304.6728 18386.0389 22873.3516 301.0964 LDB: ============= START OF LOAD BALANCING ============== 3017.42 LDB: ============== END OF LOAD BALANCING =============== 3017.42 LDB: =============== DONE WITH MIGRATION ================ 3017.42 PRESSURE: 200300 0 0 0 0 0 0 0 0 0 GPRESSURE: 200300 0 0 0 0 0 0 0 0 0 PRESSAVG: 200300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200300 0 0 0 0 0 0 0 0 0 ENERGY: 200300 2838.6628 3300.7215 3260.9977 318.1083 -40.7291 -771.8792 0.0000 9542.7428 4386.4998 22835.1246 300.4474 18448.6247 22876.7304 301.3680 LDB: ============= START OF LOAD BALANCING ============== 3018.88 LDB: ============== END OF LOAD BALANCING =============== 3018.88 LDB: =============== DONE WITH MIGRATION ================ 3018.88 PRESSURE: 200400 0 0 0 0 0 0 0 0 0 GPRESSURE: 200400 0 0 0 0 0 0 0 0 0 PRESSAVG: 200400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200400 0 0 0 0 0 0 0 0 0 ENERGY: 200400 2884.9758 3250.1170 3274.3015 314.2304 -40.4748 -783.8785 0.0000 9541.8335 4405.2274 22846.3322 301.7301 18441.1048 22891.8493 301.9240 PRESSURE: 200500 0 0 0 0 0 0 0 0 0 GPRESSURE: 200500 0 0 0 0 0 0 0 0 0 PRESSAVG: 200500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200500 0 0 0 0 0 0 0 0 0 ENERGY: 200500 2879.4633 3395.9539 3278.2006 308.9788 -41.0083 -830.1454 0.0000 9521.9785 4367.2002 22880.6217 299.1255 18513.4215 22923.7794 301.3556 PRESSURE: 200600 0 0 0 0 0 0 0 0 0 GPRESSURE: 200600 0 0 0 0 0 0 0 0 0 PRESSAVG: 200600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200600 0 0 0 0 0 0 0 0 0 ENERGY: 200600 2914.1263 3240.9061 3275.4493 304.5731 -38.7220 -802.0835 0.0000 9498.4857 4467.2179 22859.9528 305.9761 18392.7349 22896.9664 303.3154 PRESSURE: 200700 0 0 0 0 0 0 0 0 0 GPRESSURE: 200700 0 0 0 0 0 0 0 0 0 PRESSAVG: 200700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200700 0 0 0 0 0 0 0 0 0 ENERGY: 200700 2789.2566 3301.6194 3289.0407 290.3161 -41.4550 -720.9994 0.0000 9483.1920 4379.4578 22770.4283 299.9651 18390.9704 22807.0503 300.2229 PRESSURE: 200800 0 0 0 0 0 0 0 0 0 GPRESSURE: 200800 0 0 0 0 0 0 0 0 0 PRESSAVG: 200800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200800 0 0 0 0 0 0 0 0 0 ENERGY: 200800 2868.2579 3283.5349 3245.4113 313.4902 -40.3455 -781.9470 0.0000 9510.1370 4365.8590 22764.3978 299.0336 18398.5388 22805.5891 298.8336 PRESSURE: 200900 0 0 0 0 0 0 0 0 0 GPRESSURE: 200900 0 0 0 0 0 0 0 0 0 PRESSAVG: 200900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200900 0 0 0 0 0 0 0 0 0 ENERGY: 200900 2800.1688 3385.9450 3271.4934 311.6658 -40.9806 -775.1583 0.0000 9500.0234 4361.9494 22815.1069 298.7659 18453.1576 22850.4895 301.0065 PRESSURE: 201000 0 0 0 0 0 0 0 0 0 GPRESSURE: 201000 0 0 0 0 0 0 0 0 0 PRESSAVG: 201000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201000 0 0 0 0 0 0 0 0 0 TIMING: 201000 CPU: 3008.77, 0.0145568/step Wall: 3027.62, 0.0146477/step, 0.00406882 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 2858.9558 3313.5379 3278.4149 304.0347 -41.5287 -825.0364 0.0000 9531.6285 4356.3614 22776.3680 298.3831 18420.0067 22822.2544 298.8276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 201100 0 0 0 0 0 0 0 0 0 GPRESSURE: 201100 0 0 0 0 0 0 0 0 0 PRESSAVG: 201100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201100 0 0 0 0 0 0 0 0 0 ENERGY: 201100 2857.2504 3260.2546 3250.3671 308.9825 -40.3941 -815.4569 0.0000 9518.6140 4434.0480 22773.6656 303.7042 18339.6177 22815.4527 297.6981 PRESSURE: 201200 0 0 0 0 0 0 0 0 0 GPRESSURE: 201200 0 0 0 0 0 0 0 0 0 PRESSAVG: 201200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201200 0 0 0 0 0 0 0 0 0 ENERGY: 201200 2863.1541 3345.1289 3258.4903 302.0617 -40.1495 -785.8234 0.0000 9527.9437 4449.1039 22919.9098 304.7354 18470.8059 22955.8708 301.8483 PRESSURE: 201300 0 0 0 0 0 0 0 0 0 GPRESSURE: 201300 0 0 0 0 0 0 0 0 0 PRESSAVG: 201300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201300 0 0 0 0 0 0 0 0 0 ENERGY: 201300 2811.8152 3263.8887 3276.3398 302.5960 -41.0193 -741.1181 0.0000 9546.1226 4486.3120 22904.9369 307.2839 18418.6249 22943.6329 302.9820 PRESSURE: 201400 0 0 0 0 0 0 0 0 0 GPRESSURE: 201400 0 0 0 0 0 0 0 0 0 PRESSAVG: 201400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201400 0 0 0 0 0 0 0 0 0 ENERGY: 201400 2895.4567 3285.8429 3312.7973 295.4341 -41.3437 -831.5768 0.0000 9565.2834 4363.5656 22845.4594 298.8766 18481.8938 22889.4696 302.3037 PRESSURE: 201500 0 0 0 0 0 0 0 0 0 GPRESSURE: 201500 0 0 0 0 0 0 0 0 0 PRESSAVG: 201500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201500 0 0 0 0 0 0 0 0 0 ENERGY: 201500 2840.4019 3293.7752 3267.5219 295.4512 -41.4543 -834.1710 0.0000 9549.3088 4502.1456 22872.9793 308.3684 18370.8337 22915.1001 301.2729 PRESSURE: 201600 0 0 0 0 0 0 0 0 0 GPRESSURE: 201600 0 0 0 0 0 0 0 0 0 PRESSAVG: 201600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201600 0 0 0 0 0 0 0 0 0 ENERGY: 201600 2782.9613 3326.8021 3264.9114 314.4390 -40.9270 -786.5977 0.0000 9545.2326 4458.3794 22865.2011 305.3707 18406.8217 22906.3585 304.3703 PRESSURE: 201700 0 0 0 0 0 0 0 0 0 GPRESSURE: 201700 0 0 0 0 0 0 0 0 0 PRESSAVG: 201700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201700 0 0 0 0 0 0 0 0 0 ENERGY: 201700 2841.1080 3303.7351 3271.1018 306.9424 -42.4317 -815.3617 0.0000 9556.2911 4373.0159 22794.4009 299.5238 18421.3850 22835.8955 302.0661 PRESSURE: 201800 0 0 0 0 0 0 0 0 0 GPRESSURE: 201800 0 0 0 0 0 0 0 0 0 PRESSAVG: 201800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201800 0 0 0 0 0 0 0 0 0 ENERGY: 201800 2857.1799 3295.1108 3248.9182 315.8064 -41.3914 -821.1298 0.0000 9553.6341 4353.4802 22761.6083 298.1858 18408.1282 22800.7977 298.9792 PRESSURE: 201900 0 0 0 0 0 0 0 0 0 GPRESSURE: 201900 0 0 0 0 0 0 0 0 0 PRESSAVG: 201900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201900 0 0 0 0 0 0 0 0 0 ENERGY: 201900 2837.9186 3271.5928 3236.9670 303.2831 -39.6144 -773.9502 0.0000 9532.5143 4405.8512 22774.5625 301.7729 18368.7112 22811.8863 299.0375 PRESSURE: 202000 0 0 0 0 0 0 0 0 0 GPRESSURE: 202000 0 0 0 0 0 0 0 0 0 PRESSAVG: 202000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202000 0 0 0 0 0 0 0 0 0 TIMING: 202000 CPU: 3023.28, 0.0145161/step Wall: 3042.23, 0.0146068/step, 0 hours remaining, 84.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 2863.3704 3319.4357 3276.9835 310.3965 -40.4215 -837.1472 0.0000 9531.6147 4399.3353 22823.5674 301.3266 18424.2321 22871.8833 300.4497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 202000 WRITING COORDINATES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 202000 WRITING COORDINATES TO OUTPUT FILE AT STEP 202000 CLOSING COORDINATE DCD FILE adk-step1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 202000 ==================================================== WallClock: 3042.385254 CPUTime: 3023.435791 Memory: 84.515625 MB [Partition 0][Node 0] End of program