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 0.00319824 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 1631174065 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: 0.0732492 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 3 EXTRA BONDS Info: READ 3 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 362 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: 0.005741 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 4898 ATOMS Info: 4952 BONDS Info: 8916 ANGLES Info: 13436 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 0.142698 s, 65.9805 MB of memory in use Info: Startup phase 0 took 9.1673e-05 s, 65.9805 MB of memory in use Info: ADDED 26721 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00403684 s, 66.4844 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 0.00046701 s, 66.8125 MB of memory in use Info: Startup phase 3 took 2.3565e-05 s, 66.8125 MB of memory in use Info: Startup phase 4 took 1.5399e-05 s, 66.8125 MB of memory in use Info: Startup phase 5 took 1.1922e-05 s, 66.8125 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS -52.781 -32.157 -45.321 -3.701 26.89 5.811 Info: ADJUSTED ATOMS MINMAX IS -45.1647 -21.373 -35.303 -13.5273 23.267 -1.873 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 0.0232439 0.0178879 0.154399 Info: LARGEST PATCH (18) HAS 318 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 0.00310143 s, 67.6484 MB of memory in use Info: Startup phase 7 took 3.8883e-05 s, 67.6484 MB of memory in use Info: Startup phase 8 took 3.8793e-05 s, 67.6484 MB of memory in use Info: Startup phase 9 took 1.3646e-05 s, 67.6484 MB of memory in use Info: Startup phase 10 took 1.1922e-05 s, 67.6484 MB of memory in use Info: Startup phase 11 took 1.3336e-05 s, 67.6484 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 5.322e-05 s, 67.6484 MB of memory in use Info: CREATING 484 COMPUTE OBJECTS Info: Startup phase 13 took 0.00128569 s, 68.8086 MB of memory in use Info: Startup phase 14 took 3.162e-05 s, 68.8086 MB of memory in use Info: Startup phase 15 took 0.000123332 s, 73.4297 MB of memory in use Info: Finished startup at 0.152057 s, 73.4297 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 3051.8561 4782.4536 3358.0859 358.6152 -37.4351 3599.0510 0.0000 18547.4911 0.0000 33660.1177 0.0000 33660.1177 33660.1177 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.2058e+06 TO 2205.8 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 2700.5529 4475.6377 4142.0641 188.3250 -36.9284 3102.4342 0.0000 18763.0727 0.0000 33335.1582 0.0000 33335.1582 33335.1582 0.0000 PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 3250.9308 4467.2878 6439.8013 264.3931 -36.3843 2742.2759 0.0000 18980.5394 0.0000 36108.8440 0.0000 36108.8440 36108.8440 0.0000 LINE MINIMIZER BRACKET: DX 0.000881777 0.000881777 DU -324.96 2773.69 DUDX -2.2058e+06 1.43239e+06 4.81192e+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 2733.3407 4561.9902 3637.1692 226.0242 -37.1344 3282.1431 0.0000 18677.0871 0.0000 33080.6201 0.0000 33080.6201 33080.6201 0.0000 LINE MINIMIZER BRACKET: DX 0.000531109 0.000350668 DU -579.498 254.538 DUDX -2.2058e+06 12515.5 1.43239e+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 2750.6591 4579.1711 3582.4848 235.1788 -37.1651 3311.3345 0.0000 18664.0918 0.0000 33085.7549 0.0000 33085.7549 33085.7549 0.0000 LINE MINIMIZER BRACKET: DX 5.31109e-05 0.000350668 DU -5.13479 254.538 DUDX -206026 12515.5 1.43239e+06 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 2734.9267 4563.6597 3631.4384 226.8987 -37.1375 3285.0382 0.0000 18675.7872 0.0000 33080.6116 0.0000 33080.6116 33080.6116 0.0000 LINE MINIMIZER BRACKET: DX 4.77998e-05 5.31109e-06 DU -5.14336 0.00857501 DUDX -206026 -9298.99 12515.5 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.29549e+06 TO 2295.49 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 2578.3099 4599.8616 3798.0021 486.7027 -37.4225 3167.7285 0.0000 18742.7880 0.0000 33335.9702 0.0000 33335.9702 33335.9702 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000572003 DU 0 255.359 DUDX -2.29549e+06 -2.29549e+06 3.11857e+06 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 2651.3516 4566.1244 3392.4263 303.5400 -37.2557 3228.3749 0.0000 18703.5660 0.0000 32808.1276 0.0000 32808.1276 32808.1276 0.0000 LINE MINIMIZER BRACKET: DX 0.000239436 0.000332567 DU -272.484 527.843 DUDX -2.29549e+06 17970.5 3.11857e+06 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 2658.5573 4565.0760 3395.9927 293.7528 -37.2438 3233.5477 0.0000 18700.7707 0.0000 32810.4535 0.0000 32810.4535 32810.4535 0.0000 LINE MINIMIZER BRACKET: DX 2.39436e-05 0.000332567 DU -2.32596 527.843 DUDX -212349 17970.5 3.11857e+06 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 2652.0606 4566.0115 3392.5807 302.5402 -37.2545 3228.8873 0.0000 18703.2863 0.0000 32808.1121 0.0000 32808.1121 32808.1121 0.0000 LINE MINIMIZER BRACKET: DX 2.15492e-05 2.39436e-06 DU -2.34144 0.0154854 DUDX -212349 -5035.56 17970.5 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 2651.9052 4566.0360 3392.5430 302.7587 -37.2547 3228.7750 0.0000 18703.3475 0.0000 32808.1108 0.0000 32808.1108 32808.1108 0.0000 LINE MINIMIZER BRACKET: DX 5.24076e-07 1.87028e-06 DU -0.00130777 0.0167932 DUDX -5035.56 0.516146 17970.5 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.0949e+06 TO 1094.9 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 2592.6076 4423.8672 4036.8700 270.5406 -37.2442 2943.7081 0.0000 18779.5441 0.0000 33009.8933 0.0000 33009.8933 33009.8933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000700379 DU 0 201.783 DUDX -1.0949e+06 -1.0949e+06 1.6017e+06 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 2618.2816 4503.4900 3457.8791 274.2681 -37.2501 3109.7743 0.0000 18733.3510 0.0000 32659.7941 0.0000 32659.7941 32659.7941 0.0000 LINE MINIMIZER BRACKET: DX 0.000277239 0.000423141 DU -148.317 350.099 DUDX -1.0949e+06 18927.5 1.6017e+06 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 2621.0532 4509.3868 3439.7761 276.1815 -37.2506 3121.2989 0.0000 18730.3411 0.0000 32660.7869 0.0000 32660.7869 32660.7869 0.0000 LINE MINIMIZER BRACKET: DX 2.77239e-05 0.000423141 DU -0.992852 350.099 DUDX -90631.2 18927.5 1.6017e+06 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 2618.7514 4504.5038 3454.5683 274.5841 -37.2502 3111.7609 0.0000 18732.8306 0.0000 32659.7487 0.0000 32659.7487 32659.7487 0.0000 LINE MINIMIZER BRACKET: DX 2.29308e-05 4.79308e-06 DU -1.03821 0.0453566 DUDX -90631.2 18.321 18927.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.25342e+06 TO 1253.42 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 2425.0741 4334.0088 3593.6738 256.1385 -37.3082 2670.1798 0.0000 18889.6670 0.0000 32131.4338 0.0000 32131.4338 32131.4338 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 2363.6881 4262.7595 4051.4977 267.6140 -37.3335 2320.8013 0.0000 19047.5170 0.0000 32276.5439 0.0000 32276.5439 32276.5439 0.0000 LINE MINIMIZER BRACKET: DX 0.000703322 0.000703322 DU -528.315 145.11 DUDX -1.25342e+06 -254237 641720 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 2394.7156 4304.3846 3691.1500 256.4569 -37.3184 2565.1700 0.0000 18933.1468 0.0000 32107.7054 0.0000 32107.7054 32107.7054 0.0000 LINE MINIMIZER BRACKET: DX 0.000194124 0.000509198 DU -23.7284 168.838 DUDX -254237 8131.96 641720 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 2397.2958 4307.0067 3680.3281 256.3239 -37.3175 2575.3650 0.0000 18928.7956 0.0000 32107.7976 0.0000 32107.7976 32107.7976 0.0000 LINE MINIMIZER BRACKET: DX 1.94124e-05 0.000509198 DU -0.0921726 168.838 DUDX -17645.6 8131.96 641720 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 2395.5191 4305.2041 3687.7086 256.4125 -37.3181 2568.3811 0.0000 18931.7732 0.0000 32107.6805 0.0000 32107.6805 32107.6805 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.613661 LDB: ============== END OF LOAD BALANCING =============== 0.613718 LDB: =============== DONE WITH MIGRATION ================ 0.613783 LINE MINIMIZER BRACKET: DX 1.32843e-05 6.12808e-06 DU -0.117082 0.0249096 DUDX -17645.6 6.56149 8131.96 LINE MINIMIZER REDUCING GRADIENT FROM 4.9517e+06 TO 4951.7 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 2344.1102 4276.7412 3446.7992 264.5162 -37.3704 2476.6505 0.0000 18976.3614 0.0000 31747.8082 0.0000 31747.8082 31747.8082 0.0000 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 2309.0748 4261.7503 3554.6115 293.9775 -37.4201 2393.8990 0.0000 19021.1896 0.0000 31797.0827 0.0000 31797.0827 31797.0827 0.0000 LINE MINIMIZER BRACKET: DX 0.000120536 0.000120536 DU -359.872 49.2745 DUDX -4.9517e+06 -1.15272e+06 1.77003e+06 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 2329.1435 4269.4818 3451.6491 273.0890 -37.3891 2445.0762 0.0000 18992.8787 0.0000 31723.9292 0.0000 31723.9292 31723.9292 0.0000 LINE MINIMIZER BRACKET: DX 4.44903e-05 7.60459e-05 DU -23.8791 73.1535 DUDX -1.15272e+06 64942.9 1.77003e+06 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 2330.5373 4270.1212 3449.1196 272.1051 -37.3872 2448.1790 0.0000 18991.2254 0.0000 31723.9004 0.0000 31723.9004 31723.9004 0.0000 LINE MINIMIZER BRACKET: DX 4.00413e-05 4.44903e-06 DU -23.9079 0.0288098 DUDX -1.15272e+06 -52236 64942.9 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 2329.9144 4269.8343 3450.1907 272.5394 -37.3881 2446.7972 0.0000 18991.9607 0.0000 31723.8487 0.0000 31723.8487 31723.8487 0.0000 LINE MINIMIZER BRACKET: DX 1.97917e-06 2.46987e-06 DU -0.0516776 0.0804874 DUDX -52236 68.0331 64942.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.0083e+06 TO 1008.3 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 2298.2688 4232.8210 3434.1781 302.1340 -37.4451 2363.6602 0.0000 19022.6071 0.0000 31616.2239 0.0000 31616.2239 31616.2239 0.0000 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 2298.0778 4210.3369 3796.4360 358.9083 -37.5002 2288.0862 0.0000 19053.5367 0.0000 31967.8817 0.0000 31967.8817 31967.8817 0.0000 LINE MINIMIZER BRACKET: DX 0.000335904 0.000335904 DU -107.625 351.658 DUDX -1.0083e+06 379995 1.65894e+06 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 2303.8042 4241.4431 3400.2463 291.3156 -37.4298 2385.4553 0.0000 19014.2649 0.0000 31599.0995 0.0000 31599.0995 31599.0995 0.0000 LINE MINIMIZER BRACKET: DX 0.000244783 9.1121e-05 DU -124.749 17.1244 DUDX -1.0083e+06 -4782.93 379995 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 2303.1478 4240.5338 3402.3276 292.3048 -37.4314 2383.2506 0.0000 19015.0982 0.0000 31599.2315 0.0000 31599.2315 31599.2315 0.0000 LINE MINIMIZER BRACKET: DX 0.000244783 9.1121e-06 DU -124.749 0.131925 DUDX -1.0083e+06 -4782.93 33746.9 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 2303.7215 4241.3296 3400.4889 291.4373 -37.4300 2385.1812 0.0000 19014.3684 0.0000 31599.0969 0.0000 31599.0969 31599.0969 0.0000 LINE MINIMIZER BRACKET: DX 1.13137e-06 7.98073e-06 DU -0.00268682 0.134612 DUDX -4782.93 -2.23708 33746.9 LINE MINIMIZER REDUCING GRADIENT FROM 649942 TO 649.942 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 2291.1193 4143.5252 3418.1562 284.3378 -37.4966 2234.0597 0.0000 19049.4218 0.0000 31383.1235 0.0000 31383.1235 31383.1235 0.0000 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 2320.1022 4070.4149 3567.5870 287.7195 -37.5592 2094.2922 0.0000 19084.8139 0.0000 31387.3706 0.0000 31387.3706 31387.3706 0.0000 LINE MINIMIZER BRACKET: DX 0.000501933 0.000501933 DU -215.973 4.24709 DUDX -649942 -211212 225552 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 2299.8214 4105.2829 3473.5992 284.6361 -37.5272 2165.4874 0.0000 19066.3954 0.0000 31357.6953 0.0000 31357.6953 31357.6953 0.0000 LINE MINIMIZER BRACKET: DX 0.0002413 0.000260633 DU -25.4282 29.6753 DUDX -211212 547.47 225552 LINE MINIMIZER REDUCING GRADIENT FROM 1.65833e+06 TO 1658.33 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 2273.8722 4040.0602 3439.7536 275.4409 -37.5734 2073.0980 0.0000 19094.8146 0.0000 31159.4661 0.0000 31159.4661 31159.4661 0.0000 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 2264.9857 3990.5342 3741.8575 286.6864 -37.6175 1989.5708 0.0000 19123.5807 0.0000 31359.5978 0.0000 31359.5978 31359.5978 0.0000 LINE MINIMIZER BRACKET: DX 0.000241408 0.000241408 DU -198.229 200.132 DUDX -1.65833e+06 26963.3 1.56715e+06 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 2275.7045 4045.8913 3427.5463 275.4090 -37.5689 2081.9338 0.0000 19091.9569 0.0000 31160.8729 0.0000 31160.8729 31160.8729 0.0000 LINE MINIMIZER BRACKET: DX 2.41408e-05 0.000241408 DU -1.40679 200.132 DUDX -143733 26963.3 1.56715e+06 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 2274.1507 4040.9722 3437.5902 275.4220 -37.5727 2074.4897 0.0000 19094.3624 0.0000 31159.4146 0.0000 31159.4146 31159.4146 0.0000 LINE MINIMIZER BRACKET: DX 2.03226e-05 3.81826e-06 DU -1.45835 0.0515632 DUDX -143733 59.4828 26963.3 LINE MINIMIZER REDUCING GRADIENT FROM 933635 TO 933.635 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 2232.8438 3979.3545 3472.6158 279.6055 -37.7045 1959.6961 0.0000 19131.8162 0.0000 31018.2273 0.0000 31018.2273 31018.2273 0.0000 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 2248.8608 3948.4074 3803.5474 307.9861 -37.8343 1856.4365 0.0000 19169.8544 0.0000 31297.2582 0.0000 31297.2582 31297.2582 0.0000 LINE MINIMIZER BRACKET: DX 0.00042349 0.00042349 DU -141.187 279.031 DUDX -933635 217413 1.0542e+06 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 2236.5043 3989.2095 3438.0821 276.6484 -37.6786 1981.4219 0.0000 19124.3781 0.0000 31008.5657 0.0000 31008.5657 31008.5657 0.0000 LINE MINIMIZER BRACKET: DX 0.00033991 8.35799e-05 DU -150.849 9.66155 DUDX -933635 11920.6 217413 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 2238.6248 3993.5522 3427.6429 275.7256 -37.6681 1990.3869 0.0000 19121.3597 0.0000 31009.6240 0.0000 31009.6240 31009.6240 0.0000 LINE MINIMIZER BRACKET: DX 3.3991e-05 8.35799e-05 DU -1.05821 9.66155 DUDX -74418.3 11920.6 217413 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 2236.7761 3989.7993 3436.5099 276.5108 -37.6772 1982.6586 0.0000 19123.9600 0.0000 31008.5376 0.0000 31008.5376 31008.5376 0.0000 LINE MINIMIZER BRACKET: DX 2.92852e-05 4.70575e-06 DU -1.08635 0.0281352 DUDX -74418.3 52.8083 11920.6 LINE MINIMIZER REDUCING GRADIENT FROM 841733 TO 841.733 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 2236.7202 3914.9354 3415.1792 281.3442 -37.8305 1826.6616 0.0000 19169.3478 0.0000 30806.3578 0.0000 30806.3578 30806.3578 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 2276.4029 3861.4300 3574.7857 297.1097 -37.9811 1682.4719 0.0000 19215.2007 0.0000 30869.4197 0.0000 30869.4197 30869.4197 0.0000 LINE MINIMIZER BRACKET: DX 0.000405866 0.000405866 DU -202.18 63.0619 DUDX -841733 -161586 458795 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 2243.0565 3899.2304 3439.6904 284.3474 -37.8692 1788.8123 0.0000 19180.9917 0.0000 30798.2595 0.0000 30798.2595 30798.2595 0.0000 LINE MINIMIZER BRACKET: DX 0.000103455 0.000302412 DU -8.0983 71.1602 DUDX -161586 4246.59 458795 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 2242.3068 3900.7381 3436.7162 284.0154 -37.8653 1792.5630 0.0000 19179.8259 0.0000 30798.3001 0.0000 30798.3001 30798.3001 0.0000 LINE MINIMIZER BRACKET: DX 1.03455e-05 0.000302412 DU -0.0406203 71.1602 DUDX -12117 4246.59 458795 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 2242.8593 3899.6208 3438.9067 284.2605 -37.8682 1789.7860 0.0000 19180.6888 0.0000 30798.2538 0.0000 30798.2538 30798.2538 0.0000 LINE MINIMIZER BRACKET: DX 7.65777e-06 2.68769e-06 DU -0.0463331 0.00571283 DUDX -12117 0.536487 4246.59 LINE MINIMIZER REDUCING GRADIENT FROM 1.02823e+06 TO 1028.23 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 2191.7675 3822.6303 3411.5931 284.7232 -37.9620 1673.8715 0.0000 19239.1778 0.0000 30585.8015 0.0000 30585.8015 30585.8015 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 2167.8074 3763.8323 3556.1462 300.3482 -38.0517 1571.7699 0.0000 19298.1799 0.0000 30620.0322 0.0000 30620.0322 30620.0322 0.0000 LINE MINIMIZER BRACKET: DX 0.00033435 0.00033435 DU -212.452 34.2308 DUDX -1.02823e+06 -254189 435741 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 2179.9212 3799.4997 3445.0825 288.5834 -37.9944 1635.9153 0.0000 19260.1514 0.0000 30571.1591 0.0000 30571.1591 30571.1591 0.0000 LINE MINIMIZER BRACKET: DX 0.000119175 0.000215175 DU -14.6424 48.8732 DUDX -254189 6845.42 435741 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 2180.9465 3801.7071 3440.7728 288.1110 -37.9912 1639.6326 0.0000 19258.0512 0.0000 30571.2300 0.0000 30571.2300 30571.2300 0.0000 LINE MINIMIZER BRACKET: DX 1.19175e-05 0.000215175 DU -0.0709133 48.8732 DUDX -18767.3 6845.42 435741 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 2180.1919 3800.0878 3443.9093 288.4552 -37.9936 1636.9079 0.0000 19259.5896 0.0000 30571.1481 0.0000 30571.1481 30571.1481 0.0000 LINE MINIMIZER BRACKET: DX 8.72972e-06 3.18778e-06 DU -0.0818475 0.0109342 DUDX -18767.3 7.99699 6845.42 LINE MINIMIZER REDUCING GRADIENT FROM 1.28421e+06 TO 1284.21 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 2127.9146 3709.5528 3434.5940 281.0941 -37.9609 1499.4943 0.0000 19332.6446 0.0000 30347.3335 0.0000 30347.3335 30347.3335 0.0000 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 2117.0258 3643.1392 3640.6979 290.2194 -37.9207 1379.6291 0.0000 19406.3342 0.0000 30439.1250 0.0000 30439.1250 30439.1250 0.0000 LINE MINIMIZER BRACKET: DX 0.000302003 0.000302003 DU -223.815 91.7915 DUDX -1.28421e+06 -209613 797910 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 2122.3330 3694.0309 3459.6509 281.6999 -37.9533 1473.6311 0.0000 19347.6336 0.0000 30341.0261 0.0000 30341.0261 30341.0261 0.0000 LINE MINIMIZER BRACKET: DX 6.16328e-05 0.00024037 DU -6.30739 98.0989 DUDX -209613 4287.08 797910 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 2122.8138 3695.5379 3456.7404 281.6088 -37.9541 1476.1848 0.0000 19346.1335 0.0000 30341.0650 0.0000 30341.0650 30341.0650 0.0000 LINE MINIMIZER BRACKET: DX 6.16328e-06 0.00024037 DU -0.0389665 98.0989 DUDX -16935.4 4287.08 797910 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 2122.4287 3694.3346 3459.0557 281.6809 -37.9535 1474.1465 0.0000 19347.3305 0.0000 30341.0235 0.0000 30341.0235 30341.0235 0.0000 LINE MINIMIZER BRACKET: DX 4.91805e-06 1.24523e-06 DU -0.0415801 0.0026136 DUDX -16935.4 2.08114 4287.08 LINE MINIMIZER REDUCING GRADIENT FROM 976295 TO 976.295 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 2120.1018 3626.6116 3447.0461 274.8197 -37.8760 1330.7938 0.0000 19405.8375 0.0000 30167.3344 0.0000 30167.3344 30167.3344 0.0000 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 2148.1152 3577.4079 3626.7925 283.7000 -37.7934 1199.7109 0.0000 19464.8849 0.0000 30262.8180 0.0000 30262.8180 30262.8180 0.0000 LINE MINIMIZER BRACKET: DX 0.000324366 0.000324366 DU -173.689 95.4836 DUDX -976295 -103091 671449 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 2122.0001 3619.1622 3460.2859 275.1005 -37.8656 1313.1117 0.0000 19413.4656 0.0000 30165.2605 0.0000 30165.2605 30165.2605 0.0000 LINE MINIMIZER BRACKET: DX 4.20661e-05 0.0002823 DU -2.07394 97.5575 DUDX -103091 4130.13 671449 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 2121.7874 3619.8932 3458.8181 275.0604 -37.8666 1314.8706 0.0000 19412.7024 0.0000 30165.2654 0.0000 30165.2654 30165.2654 0.0000 LINE MINIMIZER BRACKET: DX 4.20661e-06 0.0002823 DU -0.00493471 97.5575 DUDX -6495.51 4130.13 671449 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 2121.9167 3619.4465 3459.7106 275.0846 -37.8660 1313.7964 0.0000 19413.1684 0.0000 30165.2571 0.0000 30165.2571 30165.2571 0.0000 LINE MINIMIZER BRACKET: DX 2.56856e-06 1.63805e-06 DU -0.00832294 0.00338823 DUDX -6495.51 -4.89678 4130.13 LINE MINIMIZER REDUCING GRADIENT FROM 669017 TO 669.017 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 2060.8543 3563.6987 3450.9304 287.1921 -37.8662 1229.2467 0.0000 19463.2229 0.0000 30017.2789 0.0000 30017.2789 30017.2789 0.0000 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 2052.1587 3533.2479 3673.5201 319.0041 -37.8628 1158.4907 0.0000 19513.9791 0.0000 30212.5379 0.0000 30212.5379 30212.5379 0.0000 LINE MINIMIZER BRACKET: DX 0.000474413 0.000474413 DU -147.978 195.259 DUDX -669017 51958.8 764375 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 2064.6512 3568.1469 3441.2725 285.0877 -37.8663 1237.0764 0.0000 19458.1854 0.0000 30016.5537 0.0000 30016.5537 30016.5537 0.0000 LINE MINIMIZER BRACKET: DX 0.000426972 4.74413e-05 DU -148.703 0.725153 DUDX -669017 -21400.9 51958.8 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 2063.4899 3566.8235 3443.8452 285.6810 -37.8663 1234.7784 0.0000 19459.6540 0.0000 30016.4056 0.0000 30016.4056 30016.4056 0.0000 LINE MINIMIZER BRACKET: DX 1.38375e-05 3.36039e-05 DU -0.148068 0.873221 DUDX -21400.9 1.74363 51958.8 LINE MINIMIZER REDUCING GRADIENT FROM 682900 TO 682.9 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 2058.9896 3512.9066 3472.6391 298.8034 -37.9443 1101.8796 0.0000 19510.9077 0.0000 29918.1817 0.0000 29918.1817 29918.1817 0.0000 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 2114.1238 3496.3977 3827.7011 336.7309 -38.0171 986.3024 0.0000 19563.1316 0.0000 30286.3703 0.0000 30286.3703 30286.3703 0.0000 LINE MINIMIZER BRACKET: DX 0.000513495 0.000513495 DU -98.224 368.189 DUDX -682900 284301 1.11871e+06 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 2054.1448 3525.2062 3427.0841 292.1712 -37.9216 1139.7502 0.0000 19495.4844 0.0000 29895.9194 0.0000 29895.9194 29895.9194 0.0000 LINE MINIMIZER BRACKET: DX 0.000360014 0.000153482 DU -120.486 22.2623 DUDX -682900 4779.74 284301 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 2053.7741 3528.5681 3420.8312 290.9445 -37.9162 1148.8596 0.0000 19491.8794 0.0000 29896.9408 0.0000 29896.9408 29896.9408 0.0000 LINE MINIMIZER BRACKET: DX 3.60014e-05 0.000153482 DU -1.02141 22.2623 DUDX -61575.5 4779.74 284301 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 2054.0946 3525.5342 3426.3824 292.0429 -37.9210 1140.6573 0.0000 19495.1237 0.0000 29895.9141 0.0000 29895.9141 29895.9141 0.0000 LINE MINIMIZER BRACKET: DX 3.24012e-05 3.60014e-06 DU -1.02669 0.00528089 DUDX -61575.5 -1841.82 4779.74 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 2054.1083 3525.4427 3426.5760 292.0785 -37.9212 1140.4047 0.0000 19495.2241 0.0000 29895.9132 0.0000 29895.9132 29895.9132 0.0000 LINE MINIMIZER BRACKET: DX 1.00203e-06 2.5981e-06 DU -0.000908308 0.00618919 DUDX -1841.82 1.46164 4779.74 LINE MINIMIZER REDUCING GRADIENT FROM 632085 TO 632.085 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 2062.1817 3454.3452 3524.2355 276.3859 -37.9894 968.8323 0.0000 19555.0498 0.0000 29803.0409 0.0000 29803.0409 29803.0409 0.0000 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 2160.0150 3429.4762 4043.4946 294.5208 -38.0487 819.9533 0.0000 19616.1491 0.0000 30325.5604 0.0000 30325.5604 30325.5604 0.0000 LINE MINIMIZER BRACKET: DX 0.000617823 0.000617823 DU -92.8722 522.519 DUDX -632085 341650 1.34927e+06 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 2049.1550 3473.7858 3443.8018 278.1254 -37.9667 1025.7530 0.0000 19534.1301 0.0000 29766.7843 0.0000 29766.7843 29766.7843 0.0000 LINE MINIMIZER BRACKET: DX 0.0004033 0.000214524 DU -129.129 36.2566 DUDX -632085 -2888.56 341650 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 2049.9701 3471.5912 3449.5760 277.7701 -37.9690 1019.9361 0.0000 19536.2152 0.0000 29767.0896 0.0000 29767.0896 29767.0896 0.0000 LINE MINIMIZER BRACKET: DX 0.0004033 2.14524e-05 DU -129.129 0.305297 DUDX -632085 -2888.56 31359.4 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 2049.2316 3473.5638 3444.3567 278.0880 -37.9670 1025.1701 0.0000 19534.3385 0.0000 29766.7818 0.0000 29766.7818 29766.7818 0.0000 LINE MINIMIZER BRACKET: DX 2.14524e-06 1.93071e-05 DU -0.00255297 0.30785 DUDX -2888.56 533.962 31359.4 LINE MINIMIZER REDUCING GRADIENT FROM 610928 TO 610.928 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 1995.6547 3379.4935 3541.2594 281.4682 -37.9378 927.3749 0.0000 19607.8286 0.0000 29695.1416 0.0000 29695.1416 29695.1416 0.0000 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 2025.1868 3338.1864 4059.2628 321.3553 -37.8995 855.3933 0.0000 19682.6993 0.0000 30244.1844 0.0000 30244.1844 30244.1844 0.0000 LINE MINIMIZER BRACKET: DX 0.000663035 0.000663035 DU -71.6401 549.043 DUDX -610928 382446 1.24996e+06 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 2006.7339 3410.1311 3448.5959 275.6597 -37.9503 962.3798 0.0000 19579.0074 0.0000 29644.5577 0.0000 29644.5577 29644.5577 0.0000 LINE MINIMIZER BRACKET: DX 0.000404546 0.000258489 DU -122.224 50.584 DUDX -610928 5221.78 382446 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 2009.6029 3415.6322 3440.2938 275.2664 -37.9521 968.2164 0.0000 19574.5165 0.0000 29645.5761 0.0000 29645.5761 29645.5761 0.0000 LINE MINIMIZER BRACKET: DX 4.04546e-05 0.000258489 DU -1.01843 50.584 DUDX -55628.7 5221.78 382446 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 2007.0070 3410.6727 3447.6883 275.6141 -37.9504 962.9591 0.0000 19578.5582 0.0000 29644.5489 0.0000 29644.5489 29644.5489 0.0000 LINE MINIMIZER BRACKET: DX 3.64091e-05 4.04546e-06 DU -1.02722 0.00879209 DUDX -55628.7 -846.19 5221.78 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 2006.9686 3410.5966 3447.8145 275.6204 -37.9504 962.8779 0.0000 19578.6211 0.0000 29644.5486 0.0000 29644.5486 29644.5486 0.0000 LINE MINIMIZER BRACKET: DX 5.66851e-07 3.47861e-06 DU -0.00028934 0.00908143 DUDX -846.19 4.2968 5221.78 LINE MINIMIZER REDUCING GRADIENT FROM 608931 TO 608.931 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 1982.5715 3329.8793 3516.8948 286.3946 -37.8607 837.2655 0.0000 19659.3297 0.0000 29574.4748 0.0000 29574.4748 29574.4748 0.0000 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 2021.5562 3307.3015 4035.0609 332.9443 -37.7586 733.7407 0.0000 19741.3689 0.0000 30134.2139 0.0000 30134.2139 30134.2139 0.0000 LINE MINIMIZER BRACKET: DX 0.000649561 0.000649561 DU -70.0738 559.739 DUDX -608931 388614 1.31362e+06 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 1984.7115 3354.6352 3434.1413 277.7966 -37.8973 883.7333 0.0000 19627.5786 0.0000 29524.6993 0.0000 29524.6993 29524.6993 0.0000 LINE MINIMIZER BRACKET: DX 0.000395349 0.000254212 DU -119.849 49.7755 DUDX -608931 1814.31 388614 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 1985.9038 3359.2776 3427.6586 276.9628 -37.9029 891.2679 0.0000 19622.6595 0.0000 29525.8273 0.0000 29525.8273 29525.8273 0.0000 LINE MINIMIZER BRACKET: DX 3.95349e-05 0.000254212 DU -1.12796 49.7755 DUDX -58890.8 1814.31 388614 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1984.8204 3355.0899 3433.4152 277.7071 -37.8979 884.4830 0.0000 19627.0865 0.0000 29524.7041 0.0000 29524.7041 29524.7041 0.0000 LINE MINIMIZER BRACKET: DX 3.95349e-06 0.000254212 DU -0.0048291 49.7755 DUDX -4251.45 1814.31 388614 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 1984.7438 3354.7709 3433.9225 277.7697 -37.8975 883.9573 0.0000 19627.4316 0.0000 29524.6983 0.0000 29524.6983 29524.6983 0.0000 LINE MINIMIZER BRACKET: DX 2.77211e-06 1.18138e-06 DU -0.00587178 0.00104269 DUDX -4251.45 1.85454 1814.31 LINE MINIMIZER REDUCING GRADIENT FROM 623229 TO 623.229 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 2002.3242 3266.7945 3463.5207 287.7954 -37.7477 742.0945 0.0000 19698.3794 0.0000 29423.1610 0.0000 29423.1610 29423.1610 0.0000 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 2095.2273 3219.6842 3790.6725 324.4634 -37.5880 621.1987 0.0000 19770.4288 0.0000 29784.0869 0.0000 29784.0869 29784.0869 0.0000 LINE MINIMIZER BRACKET: DX 0.000558262 0.000558262 DU -101.537 360.926 DUDX -623229 249834 1.02138e+06 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 1989.4431 3288.1062 3422.1412 281.9881 -37.7921 780.9320 0.0000 19677.7360 0.0000 29402.5545 0.0000 29402.5545 29402.5545 0.0000 LINE MINIMIZER BRACKET: DX 0.000396728 0.000161533 DU -122.144 20.6065 DUDX -623229 3935.55 249834 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 1987.2465 3293.8583 3415.9789 280.9150 -37.8028 790.7421 0.0000 19672.6801 0.0000 29403.6180 0.0000 29403.6180 29403.6180 0.0000 LINE MINIMIZER BRACKET: DX 3.96728e-05 0.000161533 DU -1.0635 20.6065 DUDX -57611.4 3935.55 249834 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 1989.2063 3288.6722 3421.4530 281.8745 -37.7931 781.9082 0.0000 19677.2301 0.0000 29402.5511 0.0000 29402.5511 29402.5511 0.0000 LINE MINIMIZER BRACKET: DX 3.57056e-05 3.96728e-06 DU -1.06696 0.00346037 DUDX -57611.4 -2201.3 3935.55 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 1989.2906 3288.4693 3421.6976 281.9150 -37.7927 781.5585 0.0000 19677.4112 0.0000 29402.5495 0.0000 29402.5495 29402.5495 0.0000 LINE MINIMIZER BRACKET: DX 1.42071e-06 2.54657e-06 DU -0.001576 0.00503638 DUDX -2201.3 -3.17905 3935.55 LINE MINIMIZER REDUCING GRADIENT FROM 500704 TO 500.704 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 1939.2700 3229.6145 3510.4470 282.3219 -37.7554 721.0104 0.0000 19736.7922 0.0000 29381.7005 0.0000 29381.7005 29381.7005 0.0000 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 1955.9805 3217.2199 4037.2701 318.6556 -37.7083 683.4297 0.0000 19797.6059 0.0000 29972.4533 0.0000 29972.4533 29972.4533 0.0000 LINE MINIMIZER BRACKET: DX 0.000682797 0.000682797 DU -20.849 590.753 DUDX -500704 434027 1.27632e+06 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 1954.4111 3251.4068 3411.0852 277.5443 -37.7741 746.4568 0.0000 19708.8747 0.0000 29312.0048 0.0000 29312.0048 29312.0048 0.0000 LINE MINIMIZER BRACKET: DX 0.000363838 0.000318959 DU -90.5447 69.6957 DUDX -500704 1015.61 434027 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 1957.0555 3254.5298 3406.1717 277.5066 -37.7761 749.6759 0.0000 19705.7101 0.0000 29312.8736 0.0000 29312.8736 29312.8736 0.0000 LINE MINIMIZER BRACKET: DX 3.63838e-05 0.000318959 DU -0.868807 69.6957 DUDX -48772.1 1015.61 434027 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 1954.6671 3251.7132 3410.5344 277.5358 -37.7743 746.7758 0.0000 19708.5581 0.0000 29312.0102 0.0000 29312.0102 29312.0102 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.48567 LDB: ============== END OF LOAD BALANCING =============== 2.48569 LDB: =============== DONE WITH MIGRATION ================ 2.48583 LINE MINIMIZER BRACKET: DX 3.63838e-06 0.000318959 DU -0.00538925 69.6957 DUDX -3963.9 1015.61 434027 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 0.0232786 s/step 0.269428 days/ns 81.0312 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 1954.4630 3251.4690 3410.9721 277.5424 -37.7741 746.5217 0.0000 19708.8103 0.0000 29312.0044 0.0000 29312.0044 29312.0044 0.0000 LINE MINIMIZER BRACKET: DX 2.89841e-06 7.39972e-07 DU -0.00583271 0.000443457 DUDX -3963.9 2.87012 1015.61 LINE MINIMIZER REDUCING GRADIENT FROM 432130 TO 432.13 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 1942.7873 3185.2330 3469.1662 272.7555 -37.8165 658.6653 0.0000 19744.7306 0.0000 29235.5214 0.0000 29235.5214 29235.5214 0.0000 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 1974.5418 3154.1449 3772.5930 291.8897 -37.8532 581.8020 0.0000 19781.7513 0.0000 29518.8695 0.0000 29518.8695 29518.8695 0.0000 LINE MINIMIZER BRACKET: DX 0.000624042 0.000624042 DU -76.483 283.348 DUDX -432130 178224 718131 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 1941.7959 3201.3195 3424.3776 271.4272 -37.8045 683.5282 0.0000 19733.9734 0.0000 29218.6173 0.0000 29218.6173 29218.6173 0.0000 LINE MINIMIZER BRACKET: DX 0.00043916 0.000184882 DU -93.3871 16.9041 DUDX -432130 3374.79 178224 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 1942.1138 3205.5854 3417.0585 271.4371 -37.8016 689.5769 0.0000 19731.4325 0.0000 29219.4027 0.0000 29219.4027 29219.4027 0.0000 LINE MINIMIZER BRACKET: DX 4.3916e-05 0.000184882 DU -0.785338 16.9041 DUDX -39184.6 3374.79 178224 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 1941.8181 3201.7385 3423.5873 271.4225 -37.8042 684.1306 0.0000 19733.7191 0.0000 29218.6118 0.0000 29218.6118 29218.6118 0.0000 LINE MINIMIZER BRACKET: DX 3.95244e-05 4.3916e-06 DU -0.790821 0.00548348 DUDX -39184.6 -867.669 3374.79 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 1941.8134 3201.6525 3423.7483 271.4233 -37.8043 684.0070 0.0000 19733.7713 0.0000 29218.6115 0.0000 29218.6115 29218.6115 0.0000 LINE MINIMIZER BRACKET: DX 9.00265e-07 3.49134e-06 DU -0.000361834 0.00584532 DUDX -867.669 2.27433 3374.79 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 505545 TO 505.545 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 1946.5679 3205.9938 3456.2244 280.1291 -37.7966 666.6937 0.0000 19730.3570 0.0000 29248.1693 0.0000 29248.1693 29248.1693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000335398 DU 0 29.5578 DUDX -505545 -505545 654317 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 1941.8253 3202.1039 3397.2319 271.6368 -37.8010 676.3354 0.0000 19732.2998 0.0000 29183.6322 0.0000 29183.6322 29183.6322 0.0000 LINE MINIMIZER BRACKET: DX 0.000142805 0.000192593 DU -34.9793 64.537 DUDX -505545 7688.03 654317 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 1941.6923 3201.9664 3397.1112 271.3816 -37.8013 677.0828 0.0000 19732.4459 0.0000 29183.8789 0.0000 29183.8789 29183.8789 0.0000 LINE MINIMIZER BRACKET: DX 1.42805e-05 0.000192593 DU -0.2467 64.537 DUDX -42275.1 7688.03 654317 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 1941.8029 3202.0814 3397.1739 271.5941 -37.8011 676.4502 0.0000 19732.3223 0.0000 29183.6238 0.0000 29183.6238 29183.6238 0.0000 LINE MINIMIZER BRACKET: DX 1.20815e-05 2.199e-06 DU -0.255132 0.00843157 DUDX -42275.1 11.9499 7688.03 LINE MINIMIZER REDUCING GRADIENT FROM 92789.3 TO 92.7893 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 1969.6624 3213.1078 3504.1265 300.7302 -37.8154 654.5132 0.0000 19714.0241 0.0000 29318.3488 0.0000 29318.3488 29318.3488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00159891 DU 0 134.725 DUDX -92789.3 -92789.3 260688 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 1937.1681 3200.0723 3391.3958 275.6763 -37.8046 670.1440 0.0000 19727.4960 0.0000 29164.1478 0.0000 29164.1478 29164.1478 0.0000 LINE MINIMIZER BRACKET: DX 0.000418982 0.00117993 DU -19.476 154.201 DUDX -92789.3 -70.465 260688 LINE MINIMIZER REDUCING GRADIENT FROM 127586 TO 127.586 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 1950.9732 3200.8767 3411.3340 279.5544 -37.8647 667.4370 0.0000 19702.7828 0.0000 29175.0933 0.0000 29175.0933 29175.0933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122769 DU 0 10.9455 DUDX -127586 -127586 145764 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 1929.5448 3194.0070 3382.5521 275.4546 -37.8329 667.8493 0.0000 19715.8912 0.0000 29127.4662 0.0000 29127.4662 29127.4662 0.0000 LINE MINIMIZER BRACKET: DX 0.000573753 0.000653939 DU -36.6817 47.6271 DUDX -127586 -109.321 145764 LINE MINIMIZER REDUCING GRADIENT FROM 205511 TO 205.511 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 1951.6953 3168.5825 3423.9006 257.6818 -37.8631 633.4001 0.0000 19694.7383 0.0000 29092.1353 0.0000 29092.1353 29092.1353 0.0000 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 2028.9458 3197.6984 3608.1387 258.3965 -37.8900 608.6400 0.0000 19674.1085 0.0000 29338.0379 0.0000 29338.0379 29338.0379 0.0000 LINE MINIMIZER BRACKET: DX 0.00086168 0.00086168 DU -35.3308 245.903 DUDX -205511 122638 448228 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 1937.0728 3171.6473 3391.4979 262.1432 -37.8522 645.1660 0.0000 19702.6034 0.0000 29072.2783 0.0000 29072.2783 29072.2783 0.0000 LINE MINIMIZER BRACKET: DX 0.000538793 0.000322888 DU -55.1878 19.857 DUDX -205511 270.206 122638 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 1935.3755 3172.9098 3388.0530 263.1421 -37.8503 647.2622 0.0000 19703.9230 0.0000 29072.8154 0.0000 29072.8154 29072.8154 0.0000 LINE MINIMIZER BRACKET: DX 5.38793e-05 0.000322888 DU -0.537051 19.857 DUDX -20207.9 270.206 122638 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 1936.8935 3171.7638 3391.1281 262.2398 -37.8520 645.3739 0.0000 19702.7353 0.0000 29072.2824 0.0000 29072.2824 29072.2824 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.92683 LDB: ============== END OF LOAD BALANCING =============== 2.92686 LDB: =============== DONE WITH MIGRATION ================ 2.92692 LINE MINIMIZER BRACKET: DX 5.38793e-06 0.000322888 DU -0.00407148 19.857 DUDX -1776.72 270.206 122638 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 1937.0490 3171.6625 3391.4489 262.1558 -37.8522 645.1933 0.0000 19702.6208 0.0000 29072.2782 0.0000 29072.2782 29072.2782 0.0000 LINE MINIMIZER BRACKET: DX 4.67836e-06 7.09567e-07 DU -0.00414355 7.20722e-05 DUDX -1776.72 0.645841 270.206 LINE MINIMIZER REDUCING GRADIENT FROM 240386 TO 240.386 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 1939.6884 3149.1013 3404.6581 257.7552 -37.8117 622.8466 0.0000 19694.6725 0.0000 29030.9104 0.0000 29030.9104 29030.9104 0.0000 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 1997.9335 3164.4400 3548.8479 266.9833 -37.7676 609.3267 0.0000 19687.2479 0.0000 29237.0119 0.0000 29237.0119 29237.0119 0.0000 LINE MINIMIZER BRACKET: DX 0.000688345 0.000688345 DU -41.3679 206.102 DUDX -240386 120264 477142 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 1932.6966 3152.3855 3385.5716 257.7020 -37.8256 629.3104 0.0000 19697.2652 0.0000 29017.1058 0.0000 29017.1058 29017.1058 0.0000 LINE MINIMIZER BRACKET: DX 0.000458853 0.000229492 DU -55.1724 13.8046 DUDX -240386 9.29627 120264 LINE MINIMIZER REDUCING GRADIENT FROM 288986 TO 288.986 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 1927.6588 3123.4736 3364.5336 266.9583 -37.7572 618.1499 0.0000 19698.8628 0.0000 28961.8799 0.0000 28961.8799 28961.8799 0.0000 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 1978.5474 3128.0126 3456.3775 287.8946 -37.6849 615.7060 0.0000 19701.0592 0.0000 29129.9124 0.0000 29129.9124 29129.9124 0.0000 LINE MINIMIZER BRACKET: DX 0.000581476 0.000581476 DU -55.226 168.033 DUDX -288986 98204.2 477990 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 1923.6659 3127.6552 3359.0121 263.4813 -37.7749 620.1581 0.0000 19698.4008 0.0000 28954.5985 0.0000 28954.5985 28954.5985 0.0000 LINE MINIMIZER BRACKET: DX 0.000433677 0.000147799 DU -62.5073 7.28136 DUDX -288986 262.355 98204.2 LINE MINIMIZER REDUCING GRADIENT FROM 291866 TO 291.866 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 1925.3942 3103.7694 3373.5148 257.4585 -37.7020 589.6667 0.0000 19704.3251 0.0000 28916.4267 0.0000 28916.4267 28916.4267 0.0000 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 1987.0351 3117.2543 3542.3181 267.5147 -37.6240 568.4064 0.0000 19711.0266 0.0000 29155.9312 0.0000 29155.9312 29155.9312 0.0000 LINE MINIMIZER BRACKET: DX 0.000605498 0.000605498 DU -38.1718 239.505 DUDX -291866 166038 625214 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 1917.9586 3108.1180 3350.3479 257.7878 -37.7290 599.6461 0.0000 19702.0888 0.0000 28898.2183 0.0000 28898.2183 28898.2183 0.0000 LINE MINIMIZER BRACKET: DX 0.000386065 0.000219434 DU -56.3802 18.2084 DUDX -291866 -56.2148 166038 LINE MINIMIZER REDUCING GRADIENT FROM 268594 TO 268.594 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 1906.6755 3078.4620 3385.0285 242.7498 -37.6465 580.5682 0.0000 19705.2915 0.0000 28861.1290 0.0000 28861.1290 28861.1290 0.0000 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 1960.4040 3085.4094 3567.2463 242.2560 -37.5586 570.3156 0.0000 19709.3398 0.0000 29097.4124 0.0000 29097.4124 29097.4124 0.0000 LINE MINIMIZER BRACKET: DX 0.000651218 0.000651218 DU -37.0893 236.283 DUDX -268594 154086 570267 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 1903.2596 3085.0514 3355.0475 246.5542 -37.6773 586.5072 0.0000 19704.0241 0.0000 28842.7666 0.0000 28842.7666 28842.7666 0.0000 LINE MINIMIZER BRACKET: DX 0.000413481 0.000237736 DU -55.4517 18.3623 DUDX -268594 249.076 154086 LINE MINIMIZER REDUCING GRADIENT FROM 304396 TO 304.396 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 1881.5041 3063.6200 3356.3049 244.2619 -37.6317 580.9926 0.0000 19702.8633 0.0000 28791.9151 0.0000 28791.9151 28791.9151 0.0000 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 1903.7598 3067.8701 3474.7596 254.7286 -37.5826 582.3075 0.0000 19702.4327 0.0000 28948.2756 0.0000 28948.2756 28948.2756 0.0000 LINE MINIMIZER BRACKET: DX 0.000507573 0.000507573 DU -50.8515 156.36 DUDX -304396 104260 511091 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 1882.8912 3066.6413 3344.8123 243.6245 -37.6436 581.7512 0.0000 19703.0896 0.0000 28785.1665 0.0000 28785.1665 28785.1665 0.0000 LINE MINIMIZER BRACKET: DX 0.000378151 0.000129422 DU -57.6001 6.74865 DUDX -304396 11.6997 104260 LINE MINIMIZER REDUCING GRADIENT FROM 292488 TO 292.488 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 1877.0407 3041.5657 3331.8796 245.9178 -37.6071 560.0740 0.0000 19701.1981 0.0000 28720.0688 0.0000 28720.0688 28720.0688 0.0000 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 1908.2639 3035.7454 3391.1220 255.8348 -37.5671 543.6514 0.0000 19699.9393 0.0000 28796.9897 0.0000 28796.9897 28796.9897 0.0000 LINE MINIMIZER BRACKET: DX 0.000468286 0.000468286 DU -65.0977 76.9209 DUDX -292488 13634.1 313979 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 1875.9474 3043.2080 3329.8860 245.3463 -37.6109 562.0053 0.0000 19701.3587 0.0000 28720.1408 0.0000 28720.1408 28720.1408 0.0000 LINE MINIMIZER BRACKET: DX 4.68286e-05 0.000468286 DU -0.0720101 76.9209 DUDX -16724.7 13634.1 313979 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 1876.5036 3042.2798 3330.8944 245.6516 -37.6088 560.9352 0.0000 19701.2696 0.0000 28719.9254 0.0000 28719.9254 28719.9254 0.0000 LINE MINIMIZER BRACKET: DX 2.57875e-05 2.10411e-05 DU -0.21545 0.14344 DUDX -16724.7 1.51154 13634.1 LINE MINIMIZER REDUCING GRADIENT FROM 321298 TO 321.298 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 1875.9478 3021.4318 3327.9942 240.2322 -37.5114 544.1148 0.0000 19703.1765 0.0000 28675.3859 0.0000 28675.3859 28675.3859 0.0000 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 1911.5211 3022.0290 3425.9545 246.0059 -37.4102 532.4592 0.0000 19705.7366 0.0000 28806.2961 0.0000 28806.2961 28806.2961 0.0000 LINE MINIMIZER BRACKET: DX 0.000412345 0.000412345 DU -44.5394 130.91 DUDX -321298 105583 527437 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 1872.6656 3024.6019 3319.3050 240.5284 -37.5358 547.7941 0.0000 19702.6440 0.0000 28670.0032 0.0000 28670.0032 28670.0032 0.0000 LINE MINIMIZER BRACKET: DX 0.000310433 0.000101912 DU -49.9221 5.38268 DUDX -321298 14.9954 105583 LINE MINIMIZER REDUCING GRADIENT FROM 206231 TO 206.231 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 1857.4169 3004.3346 3342.1325 237.7870 -37.3747 531.9627 0.0000 19713.1155 0.0000 28649.3745 0.0000 28649.3745 28649.3745 0.0000 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 1896.6245 3014.9007 3486.2586 250.0588 -37.2083 521.7700 0.0000 19724.2824 0.0000 28856.6867 0.0000 28856.6867 28856.6867 0.0000 LINE MINIMIZER BRACKET: DX 0.000653357 0.000653357 DU -20.6288 207.312 DUDX -206231 143171 491479 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 1857.0572 3008.9476 3318.0245 237.1109 -37.4413 537.7674 0.0000 19708.7420 0.0000 28630.2084 0.0000 28630.2084 28630.2084 0.0000 LINE MINIMIZER BRACKET: DX 0.000385704 0.000267653 DU -39.7948 19.166 DUDX -206231 -5.31058 143171 LINE MINIMIZER REDUCING GRADIENT FROM 175551 TO 175.551 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 1861.2166 2979.6802 3342.3405 234.2852 -37.3391 496.3404 0.0000 19727.0680 0.0000 28603.5918 0.0000 28603.5918 28603.5918 0.0000 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 1918.7005 2977.4953 3497.4886 242.4131 -37.2303 460.4746 0.0000 19746.1080 0.0000 28805.4498 0.0000 28805.4498 28805.4498 0.0000 LINE MINIMIZER BRACKET: DX 0.000768053 0.000768053 DU -26.6167 201.858 DUDX -175551 109311 422491 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 1853.3347 2987.5935 3318.8333 234.0742 -37.3787 511.4121 0.0000 19720.0264 0.0000 28587.8956 0.0000 28587.8956 28587.8956 0.0000 LINE MINIMIZER BRACKET: DX 0.000476468 0.000291585 DU -42.3128 15.6962 DUDX -175551 -1073.66 109311 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 1853.7765 2986.6261 3320.3757 234.0246 -37.3748 509.8689 0.0000 19720.7259 0.0000 28588.0230 0.0000 28588.0230 28588.0230 0.0000 LINE MINIMIZER BRACKET: DX 0.000476468 2.91585e-05 DU -42.3128 0.127395 DUDX -175551 -1073.66 9816.18 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 1853.3754 2987.4950 3318.9796 234.0685 -37.3783 511.2574 0.0000 19720.0964 0.0000 28587.8941 0.0000 28587.8941 28587.8941 0.0000 LINE MINIMIZER BRACKET: DX 2.91585e-06 2.62427e-05 DU -0.00151939 0.128915 DUDX -1073.66 14.0089 9816.18 LINE MINIMIZER REDUCING GRADIENT FROM 258093 TO 258.093 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 1845.5623 2943.4071 3335.3303 240.0189 -37.2950 476.2207 0.0000 19739.9590 0.0000 28543.2033 0.0000 28543.2033 28543.2033 0.0000 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 1863.6035 2919.1845 3475.6128 257.1490 -37.2047 446.5596 0.0000 19760.5503 0.0000 28685.4550 0.0000 28685.4550 28685.4550 0.0000 LINE MINIMIZER BRACKET: DX 0.000514154 0.000514154 DU -44.6908 142.252 DUDX -258093 90548.5 463457 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 1845.0990 2952.7680 3319.9358 237.4698 -37.3169 484.6464 0.0000 19734.8223 0.0000 28537.4245 0.0000 28537.4245 28537.4245 0.0000 LINE MINIMIZER BRACKET: DX 0.000382988 0.000131166 DU -50.4695 5.77873 DUDX -258093 -2065.08 90548.5 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 1845.0701 2951.7739 3321.1142 237.6922 -37.3147 483.7881 0.0000 19735.3339 0.0000 28537.4575 0.0000 28537.4575 28537.4575 0.0000 LINE MINIMIZER BRACKET: DX 0.000382988 1.31166e-05 DU -50.4695 0.0329512 DUDX -258093 -2065.08 7091.98 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 1845.0910 2952.5426 3320.1947 237.5193 -37.3164 484.4525 0.0000 19734.9377 0.0000 28537.4215 0.0000 28537.4215 28537.4215 0.0000 LINE MINIMIZER BRACKET: DX 2.95885e-06 1.01577e-05 DU -0.00307025 0.0360214 DUDX -2065.08 -1.64094 7091.98 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 437660 TO 437.66 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 1828.8812 2941.7501 3374.0182 232.6131 -37.3343 486.1200 0.0000 19734.4623 0.0000 28560.5107 0.0000 28560.5107 28560.5107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000323814 DU 0 23.0892 DUDX -437660 -437660 516237 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 1835.3391 2946.8658 3311.2941 233.2010 -37.3240 484.9622 0.0000 19734.7211 0.0000 28509.0592 0.0000 28509.0592 28509.0592 0.0000 LINE MINIMIZER BRACKET: DX 0.000139225 0.00018459 DU -28.3623 51.4515 DUDX -437660 17350.2 516237 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 1836.1280 2947.3692 3309.8273 233.4732 -37.3233 484.8969 0.0000 19734.7419 0.0000 28509.1132 0.0000 28509.1132 28509.1132 0.0000 LINE MINIMIZER BRACKET: DX 1.39225e-05 0.00018459 DU -0.0539676 51.4515 DUDX -25203 17350.2 516237 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 1835.6565 2947.0697 3310.6345 233.3082 -37.3237 484.9351 0.0000 19734.7295 0.0000 28509.0097 0.0000 28509.0097 28509.0097 0.0000 LINE MINIMIZER BRACKET: DX 8.23246e-06 5.68999e-06 DU -0.103534 0.0495664 DUDX -25203 27.4028 17350.2 LINE MINIMIZER REDUCING GRADIENT FROM 159407 TO 159.407 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 1855.6916 2932.1952 3366.4381 238.5137 -37.3635 480.7475 0.0000 19735.9483 0.0000 28572.1710 0.0000 28572.1710 28572.1710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000898834 DU 0 63.1613 DUDX -159407 -159407 291597 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 1827.1471 2936.2571 3307.8024 232.8838 -37.3373 483.0258 0.0000 19735.1328 0.0000 28484.9116 0.0000 28484.9116 28484.9116 0.0000 LINE MINIMIZER BRACKET: DX 0.000311917 0.000586917 DU -24.0981 87.2594 DUDX -159407 3180.06 291597 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 1827.2605 2937.0681 3306.9636 232.8164 -37.3359 483.1949 0.0000 19735.0915 0.0000 28485.0591 0.0000 28485.0591 28485.0591 0.0000 LINE MINIMIZER BRACKET: DX 3.11917e-05 0.000586917 DU -0.147474 87.2594 DUDX -12648.7 3180.06 291597 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 1827.1567 2936.4153 3307.6144 232.8683 -37.3370 483.0594 0.0000 19735.1244 0.0000 28484.9016 0.0000 28484.9016 28484.9016 0.0000 LINE MINIMIZER BRACKET: DX 2.49202e-05 6.27155e-06 DU -0.157464 0.00998985 DUDX -12648.7 3.75016 3180.06 LINE MINIMIZER REDUCING GRADIENT FROM 106684 TO 106.684 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 1889.9529 2910.1627 3402.3618 250.1683 -37.4675 443.9858 0.0000 19748.3291 0.0000 28607.4930 0.0000 28607.4930 28607.4930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001423 DU 0 122.591 DUDX -106684 -106684 274799 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 1830.9900 2921.9911 3303.9093 234.5745 -37.3729 471.3568 0.0000 19738.7394 0.0000 28464.1882 0.0000 28464.1882 28464.1882 0.0000 LINE MINIMIZER BRACKET: DX 0.000393632 0.00102937 DU -20.7134 143.305 DUDX -106684 1188.42 274799 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 1830.1447 2923.1858 3303.2245 234.2942 -37.3693 472.4960 0.0000 19738.3765 0.0000 28464.3523 0.0000 28464.3523 28464.3523 0.0000 LINE MINIMIZER BRACKET: DX 3.93632e-05 0.00102937 DU -0.164049 143.305 DUDX -9529.96 1188.42 274799 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 1830.8912 2922.1209 3303.8219 234.5422 -37.3725 471.4829 0.0000 19738.6991 0.0000 28464.1857 0.0000 28464.1857 28464.1857 0.0000 LINE MINIMIZER BRACKET: DX 3.49961e-05 4.36707e-06 DU -0.166622 0.00257342 DUDX -9529.96 0.0627082 1188.42 LINE MINIMIZER REDUCING GRADIENT FROM 123766 TO 123.766 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 1834.9833 2894.3092 3347.0007 241.8007 -37.4723 440.7659 0.0000 19759.8439 0.0000 28481.2315 0.0000 28481.2315 28481.2315 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000966714 DU 0 17.0458 DUDX -123766 -123766 159049 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 1825.8012 2904.9108 3304.1973 235.3785 -37.4161 457.2007 0.0000 19747.9147 0.0000 28437.9872 0.0000 28437.9872 28437.9872 0.0000 LINE MINIMIZER BRACKET: DX 0.000423081 0.000543633 DU -26.1985 43.2443 DUDX -123766 -21.5538 159049 LINE MINIMIZER REDUCING GRADIENT FROM 145638 TO 145.638 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 1822.8926 2871.8512 3343.3209 236.0744 -37.4291 420.0552 0.0000 19782.0301 0.0000 28438.7953 0.0000 28438.7953 28438.7953 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00093193 DU 0 0.808149 DUDX -145638 -145638 146685 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 1814.6722 2882.7251 3307.9739 234.0517 -37.4226 437.4927 0.0000 19764.8183 0.0000 28404.3112 0.0000 28404.3112 28404.3112 0.0000 LINE MINIMIZER BRACKET: DX 0.000463207 0.000468723 DU -33.6759 34.4841 DUDX -145638 168.379 146685 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 1814.9271 2884.4326 3306.1919 234.0351 -37.4220 439.3525 0.0000 19763.1233 0.0000 28404.6406 0.0000 28404.6406 28404.6406 0.0000 LINE MINIMIZER BRACKET: DX 4.63207e-05 0.000468723 DU -0.329366 34.4841 DUDX -14387.6 168.379 146685 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 1814.6890 2882.8908 3307.7817 234.0485 -37.4226 437.6776 0.0000 19764.6488 0.0000 28404.3139 0.0000 28404.3139 28404.3139 0.0000 LINE MINIMIZER BRACKET: DX 4.63207e-06 0.000468723 DU -0.00263575 34.4841 DUDX -1286.8 168.379 146685 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 1814.6740 2882.7440 3307.9518 234.0513 -37.4226 437.5138 0.0000 19764.7990 0.0000 28404.3113 0.0000 28404.3113 28404.3113 0.0000 LINE MINIMIZER BRACKET: DX 5.28846e-07 0.000468723 DU -1.42812e-05 34.4841 DUDX 2.24587 168.379 146685 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 1814.6722 2882.7251 3307.9739 234.0517 -37.4226 437.4927 0.0000 19764.8183 0.0000 28404.3112 0.0000 28404.3112 28404.3112 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 156288 TO 156.288 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 1847.3418 2848.8253 3358.9111 234.8301 -37.4377 370.0772 0.0000 19801.9561 0.0000 28424.5038 0.0000 28424.5038 28424.5038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00084928 DU 0 20.1926 DUDX -156288 -156288 202106 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 1820.8633 2862.8136 3309.3505 232.2784 -37.4293 406.9706 0.0000 19780.8794 0.0000 28375.7264 0.0000 28375.7264 28375.7264 0.0000 LINE MINIMIZER BRACKET: DX 0.000368569 0.000480711 DU -28.5848 48.7774 DUDX -156288 524.999 202106 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 1819.6906 2864.4464 3307.7708 232.3097 -37.4287 409.9350 0.0000 19779.2694 0.0000 28375.9932 0.0000 28375.9932 28375.9932 0.0000 LINE MINIMIZER BRACKET: DX 3.68569e-05 0.000480711 DU -0.266828 48.7774 DUDX -15004.3 524.999 202106 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 1820.7405 2862.9733 3309.1783 232.2800 -37.4293 407.2661 0.0000 19780.7184 0.0000 28375.7274 0.0000 28375.7274 28375.7274 0.0000 LINE MINIMIZER BRACKET: DX 3.68569e-06 0.000480711 DU -0.00100549 48.7774 DUDX -1027.16 524.999 202106 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 1820.8228 2862.8661 3309.2935 232.2789 -37.4293 407.0678 0.0000 19780.8264 0.0000 28375.7261 0.0000 28375.7261 28375.7261 0.0000 LINE MINIMIZER BRACKET: DX 2.47301e-06 1.21269e-06 DU -0.00130201 0.000296515 DUDX -1027.16 14.3176 524.999 LINE MINIMIZER REDUCING GRADIENT FROM 170998 TO 170.998 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 1859.9096 2840.2855 3361.2430 247.3168 -37.4660 330.2219 0.0000 19829.4037 0.0000 28430.9145 0.0000 28430.9145 28430.9145 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000985006 DU 0 55.1884 DUDX -170998 -170998 281022 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 1823.6753 2846.4580 3301.2157 235.1510 -37.4437 376.0743 0.0000 19799.0173 0.0000 28344.1480 0.0000 28344.1480 28344.1480 0.0000 LINE MINIMIZER BRACKET: DX 0.000370957 0.000614049 DU -31.5781 86.7665 DUDX -170998 566.787 281022 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 1822.7412 2847.6685 3300.5134 234.7097 -37.4422 379.0612 0.0000 19797.1925 0.0000 28344.4442 0.0000 28344.4442 28344.4442 0.0000 LINE MINIMIZER BRACKET: DX 3.70957e-05 0.000614049 DU -0.296233 86.7665 DUDX -16542.3 566.787 281022 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 1823.5754 2846.5748 3301.1304 235.1053 -37.4435 376.3719 0.0000 19798.8347 0.0000 28344.1490 0.0000 28344.1490 28344.1490 0.0000 LINE MINIMIZER BRACKET: DX 3.70957e-06 0.000614049 DU -0.00105248 86.7665 DUDX -1143.55 566.787 281022 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 1823.6419 2846.4968 3301.1869 235.1358 -37.4436 376.1734 0.0000 19798.9564 0.0000 28344.1476 0.0000 28344.1476 28344.1476 0.0000 LINE MINIMIZER BRACKET: DX 2.47352e-06 1.23605e-06 DU -0.0014535 0.000401018 DUDX -1143.55 -3.09031 566.787 LINE MINIMIZER REDUCING GRADIENT FROM 147896 TO 147.896 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 1834.9535 2829.3910 3384.0836 251.5551 -37.5120 320.7354 0.0000 19859.5724 0.0000 28442.7790 0.0000 28442.7790 28442.7790 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130279 DU 0 98.6315 DUDX -147896 -147896 298091 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 1812.6627 2830.1411 3295.7633 237.2519 -37.4668 355.1185 0.0000 19818.8625 0.0000 28312.3331 0.0000 28312.3331 28312.3331 0.0000 LINE MINIMIZER BRACKET: DX 0.000430844 0.000871942 DU -31.8145 130.446 DUDX -147896 251.35 298091 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 1813.1066 2831.3010 3294.8378 236.8931 -37.4645 357.1020 0.0000 19816.8657 0.0000 28312.6416 0.0000 28312.6416 28312.6416 0.0000 LINE MINIMIZER BRACKET: DX 4.30844e-05 0.000871942 DU -0.308501 130.446 DUDX -14567.2 251.35 298091 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 1812.7005 2830.2524 3295.6560 237.2145 -37.4665 355.3156 0.0000 19818.6627 0.0000 28312.3352 0.0000 28312.3352 28312.3352 0.0000 LINE MINIMIZER BRACKET: DX 4.30844e-06 0.000871942 DU -0.00213403 130.446 DUDX -1230.39 251.35 298091 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 1812.6689 2830.1598 3295.7450 237.2455 -37.4667 355.1517 0.0000 19818.8289 0.0000 28312.3330 0.0000 28312.3330 28312.3330 0.0000 LINE MINIMIZER BRACKET: DX 3.58326e-06 7.25177e-07 DU -0.00222431 9.02833e-05 DUDX -1230.39 1.95291 251.35 LINE MINIMIZER REDUCING GRADIENT FROM 162750 TO 162.75 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 1844.8546 2804.4108 3406.4222 236.7106 -37.5277 268.2985 0.0000 19883.3630 0.0000 28406.5322 0.0000 28406.5322 28406.5322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105071 DU 0 94.1992 DUDX -162750 -162750 341357 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 1810.6530 2813.5333 3299.8898 233.7794 -37.4870 324.8936 0.0000 19839.5412 0.0000 28284.8033 0.0000 28284.8033 28284.8033 0.0000 LINE MINIMIZER BRACKET: DX 0.000338748 0.000711958 DU -27.5297 121.729 DUDX -162750 430.683 341357 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 1810.3228 2814.8395 3298.1155 233.9848 -37.4850 327.8220 0.0000 19837.4658 0.0000 28285.0654 0.0000 28285.0654 28285.0654 0.0000 LINE MINIMIZER BRACKET: DX 3.38748e-05 0.000711958 DU -0.262134 121.729 DUDX -15912.4 430.683 341357 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 1810.6146 2813.6604 3299.6988 233.7985 -37.4868 325.1855 0.0000 19839.3335 0.0000 28284.8045 0.0000 28284.8045 28284.8045 0.0000 LINE MINIMIZER BRACKET: DX 3.38748e-06 0.000711958 DU -0.00126383 121.729 DUDX -1203.1 430.683 341357 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 1810.6426 2813.5673 3299.8383 233.7845 -37.4869 324.9718 0.0000 19839.4855 0.0000 28284.8030 0.0000 28284.8030 28284.8030 0.0000 LINE MINIMIZER BRACKET: DX 2.47993e-06 9.07555e-07 DU -0.00148492 0.000221088 DUDX -1203.1 -7.01714 430.683 LINE MINIMIZER REDUCING GRADIENT FROM 139233 TO 139.233 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 1819.3780 2784.8907 3353.3976 230.1535 -37.4455 263.6873 0.0000 19897.9868 0.0000 28312.0484 0.0000 28312.0484 28312.0484 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000869406 DU 0 27.2454 DUDX -139233 -139233 199445 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 1805.1294 2797.2864 3303.0409 230.4048 -37.4708 298.5579 0.0000 19863.3152 0.0000 28260.2639 0.0000 28260.2639 28260.2639 0.0000 LINE MINIMIZER BRACKET: DX 0.000354838 0.000514568 DU -24.5392 51.7846 DUDX -139233 685.561 199445 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 1805.1193 2798.6328 3301.5408 230.6250 -37.4724 301.1118 0.0000 19860.9293 0.0000 28260.4866 0.0000 28260.4866 28260.4866 0.0000 LINE MINIMIZER BRACKET: DX 3.54838e-05 0.000514568 DU -0.222696 51.7846 DUDX -13234.8 685.561 199445 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 1805.1228 2797.4182 3302.8792 230.4256 -37.4709 298.8124 0.0000 19863.0766 0.0000 28260.2639 0.0000 28260.2639 28260.2639 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.78913 LDB: ============== END OF LOAD BALANCING =============== 4.78916 LDB: =============== DONE WITH MIGRATION ================ 4.7893 LINE MINIMIZER BRACKET: DX 3.54838e-06 0.000514568 DU -7.57264e-05 51.7846 DUDX -705.571 685.561 199445 LINE MINIMIZER REDUCING GRADIENT FROM 118588 TO 118.588 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 0.0230537 s/step 0.266825 days/ns 81.1719 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 1784.5204 2764.6878 3351.0041 238.9185 -37.3615 269.9934 0.0000 19931.9308 0.0000 28303.6936 0.0000 28303.6936 28303.6936 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100973 DU 0 43.4296 DUDX -118588 -118588 204125 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 1789.3396 2780.0771 3299.7429 231.5658 -37.4312 286.7231 0.0000 19888.3079 0.0000 28238.3252 0.0000 28238.3252 28238.3252 0.0000 LINE MINIMIZER BRACKET: DX 0.000370493 0.000639242 DU -21.9387 65.3684 DUDX -118588 131.75 204125 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 1790.4839 2781.5346 3298.9727 231.3481 -37.4352 287.8528 0.0000 19885.7829 0.0000 28238.5400 0.0000 28238.5400 28238.5400 0.0000 LINE MINIMIZER BRACKET: DX 3.70493e-05 0.000639242 DU -0.214801 65.3684 DUDX -11731.5 131.75 204125 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 1789.4497 2780.2201 3299.6551 231.5430 -37.4316 286.8353 0.0000 19888.0553 0.0000 28238.3269 0.0000 28238.3269 28238.3269 0.0000 LINE MINIMIZER BRACKET: DX 3.70493e-06 0.000639242 DU -0.00167468 65.3684 DUDX -1054.45 131.75 204125 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 1789.3520 2780.0932 3299.7329 231.5632 -37.4312 286.7358 0.0000 19888.2793 0.0000 28238.3252 0.0000 28238.3252 28238.3252 0.0000 LINE MINIMIZER BRACKET: DX 3.28684e-06 4.18082e-07 DU -0.00173106 5.63802e-05 DUDX -1054.45 -2.10562 131.75 LINE MINIMIZER REDUCING GRADIENT FROM 104784 TO 104.784 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 1812.5463 2749.4635 3332.4014 248.6621 -37.3447 219.8492 0.0000 19959.6691 0.0000 28285.2469 0.0000 28285.2469 28285.2469 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111687 DU 0 46.9217 DUDX -104784 -104784 186693 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 1787.2764 2763.5721 3293.3372 235.6402 -37.4009 261.4665 0.0000 19913.7263 0.0000 28217.6177 0.0000 28217.6177 28217.6177 0.0000 LINE MINIMIZER BRACKET: DX 0.000398617 0.000718258 DU -20.7075 67.6292 DUDX -104784 672.003 186693 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 1786.9636 2764.9462 3293.0605 235.1306 -37.4040 263.9230 0.0000 19911.1799 0.0000 28217.7998 0.0000 28217.7998 28217.7998 0.0000 LINE MINIMIZER BRACKET: DX 3.98617e-05 0.000718258 DU -0.18215 67.6292 DUDX -9813.18 672.003 186693 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 1787.2399 2763.7067 3293.3005 235.5882 -37.4012 261.7114 0.0000 19913.4717 0.0000 28217.6171 0.0000 28217.6171 28217.6171 0.0000 LINE MINIMIZER BRACKET: DX 3.58755e-05 3.98617e-06 DU -0.18271 0.000559262 DUDX -9813.18 -375.862 672.003 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 1787.2530 2763.6576 3293.3136 235.6071 -37.4011 261.6222 0.0000 19913.5643 0.0000 28217.6168 0.0000 28217.6168 28217.6168 0.0000 LINE MINIMIZER BRACKET: DX 1.45134e-06 2.53484e-06 DU -0.000321396 0.000880658 DUDX -375.862 5.67486 672.003 LINE MINIMIZER REDUCING GRADIENT FROM 86660.1 TO 86.6601 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 1862.7029 2744.6509 3413.4913 243.2391 -37.3722 174.3273 0.0000 19983.6451 0.0000 28384.6844 0.0000 28384.6844 28384.6844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00147428 DU 0 167.068 DUDX -86660.1 -86660.1 308848 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 1790.9308 2753.3450 3292.4796 234.2911 -37.3953 241.5428 0.0000 19928.7105 0.0000 28203.9044 0.0000 28203.9044 28203.9044 0.0000 LINE MINIMIZER BRACKET: DX 0.000319433 0.00115485 DU -13.7124 180.78 DUDX -86660.1 849.634 308848 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 1790.2482 2754.2224 3291.8775 234.3488 -37.3959 243.5213 0.0000 19927.1949 0.0000 28204.0171 0.0000 28204.0171 28204.0171 0.0000 LINE MINIMIZER BRACKET: DX 3.19433e-05 0.00115485 DU -0.112732 180.78 DUDX -7907.52 849.634 308848 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 1790.8593 2753.4312 3292.4126 234.2962 -37.3954 241.7403 0.0000 19928.5589 0.0000 28203.9031 0.0000 28203.9031 28203.9031 0.0000 LINE MINIMIZER BRACKET: DX 2.8749e-05 3.19433e-06 DU -0.114 0.00126794 DUDX -7907.52 -26.0011 849.634 LINE MINIMIZER REDUCING GRADIENT FROM 66199.9 TO 66.1999 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 1844.5894 2738.4382 3596.0565 237.5914 -37.3758 175.5975 0.0000 19995.9097 0.0000 28550.8068 0.0000 28550.8068 28550.8068 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00251726 DU 0 346.904 DUDX -66199.9 -66199.9 339541 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 1786.8345 2744.3449 3297.5254 230.2470 -37.3931 229.5025 0.0000 19939.3986 0.0000 28190.4599 0.0000 28190.4599 28190.4599 0.0000 LINE MINIMIZER BRACKET: DX 0.000408416 0.00210884 DU -13.4432 360.347 DUDX -66199.9 384.059 339541 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 1787.0145 2745.1375 3296.2361 230.5728 -37.3933 230.6996 0.0000 19938.3132 0.0000 28190.5802 0.0000 28190.5802 28190.5802 0.0000 LINE MINIMIZER BRACKET: DX 4.08416e-05 0.00210884 DU -0.120371 360.347 DUDX -6276.33 384.059 339541 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 1786.8502 2744.4230 3297.3887 230.2788 -37.3931 229.6219 0.0000 19939.2901 0.0000 28190.4597 0.0000 28190.4597 28190.4597 0.0000 LINE MINIMIZER BRACKET: DX 3.67575e-05 4.08416e-06 DU -0.120567 0.000196202 DUDX -6276.33 -281.948 384.059 LINE MINIMIZER REDUCING GRADIENT FROM 89191.4 TO 89.1914 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 1801.5532 2723.3681 3351.4967 230.2104 -37.3454 149.9348 0.0000 19983.3959 0.0000 28202.6138 0.0000 28202.6138 28202.6138 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163585 DU 0 12.1541 DUDX -89191.4 -89191.4 103981 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 1783.4555 2728.8301 3302.9267 228.0489 -37.3723 191.3272 0.0000 19959.5029 0.0000 28156.7190 0.0000 28156.7190 28156.7190 0.0000 LINE MINIMIZER BRACKET: DX 0.000755028 0.000880819 DU -33.7407 45.8948 DUDX -89191.4 1.29736 103981 LINE MINIMIZER REDUCING GRADIENT FROM 247429 TO 247.429 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 1803.8605 2708.0130 3471.2671 261.8856 -37.3398 109.4481 0.0000 19996.5264 0.0000 28313.6609 0.0000 28313.6609 28313.6609 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103087 DU 0 156.942 DUDX -247429 -247429 547489 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 1782.3434 2717.1772 3287.3480 232.8504 -37.3633 164.3400 0.0000 19970.8226 0.0000 28117.5183 0.0000 28117.5183 28117.5183 0.0000 LINE MINIMIZER BRACKET: DX 0.000319097 0.000711775 DU -39.2007 196.143 DUDX -247429 1370.61 547489 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 1782.1559 2718.1320 3286.1515 232.1378 -37.3643 166.9715 0.0000 19969.6850 0.0000 28117.8694 0.0000 28117.8694 28117.8694 0.0000 LINE MINIMIZER BRACKET: DX 3.19097e-05 0.000711775 DU -0.351122 196.143 DUDX -23380.8 1370.61 547489 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 1782.3216 2717.2706 3287.2009 232.7768 -37.3634 164.6025 0.0000 19970.7089 0.0000 28117.5179 0.0000 28117.5179 28117.5179 0.0000 LINE MINIMIZER BRACKET: DX 2.87187e-05 3.19097e-06 DU -0.351458 0.000335872 DUDX -23380.8 -1102.99 1370.61 LINE MINIMIZER REDUCING GRADIENT FROM 182558 TO 182.558 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 1787.0581 2689.7322 3375.6901 251.7313 -37.2928 123.0694 0.0000 19999.2511 0.0000 28189.2395 0.0000 28189.2395 28189.2395 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120917 DU 0 71.7216 DUDX -182558 -182558 295354 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 1769.6231 2700.4969 3278.3309 236.4294 -37.3384 147.6777 0.0000 19981.3482 0.0000 28076.5677 0.0000 28076.5677 28076.5677 0.0000 LINE MINIMIZER BRACKET: DX 0.00045632 0.000752846 DU -40.9502 112.672 DUDX -182558 2093.95 295354 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 1770.1050 2701.8271 3276.8457 235.8715 -37.3410 149.3012 0.0000 19980.2772 0.0000 28076.8867 0.0000 28076.8867 28076.8867 0.0000 LINE MINIMIZER BRACKET: DX 4.5632e-05 0.000752846 DU -0.318972 112.672 DUDX -16086.7 2093.95 295354 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 1769.6697 2700.6462 3278.1333 236.3629 -37.3387 147.8640 0.0000 19981.2246 0.0000 28076.5622 0.0000 28076.5622 28076.5622 0.0000 LINE MINIMIZER BRACKET: DX 4.03727e-05 5.25928e-06 DU -0.324502 0.00553024 DUDX -16086.7 1.68953 2093.95 LINE MINIMIZER REDUCING GRADIENT FROM 199381 TO 199.381 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 1785.2101 2656.7551 3420.2899 229.5717 -37.1704 99.2540 0.0000 20008.8036 0.0000 28162.7139 0.0000 28162.7139 28162.7139 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118974 DU 0 86.1517 DUDX -199381 -199381 341939 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 1763.5151 2676.7538 3281.0466 228.9353 -37.2786 128.7358 0.0000 19991.1599 0.0000 28032.8680 0.0000 28032.8680 28032.8680 0.0000 LINE MINIMIZER BRACKET: DX 0.000436383 0.000753359 DU -43.6942 129.846 DUDX -199381 -6.26455 341939 LINE MINIMIZER REDUCING GRADIENT FROM 184814 TO 184.814 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 1782.3864 2651.7241 3356.6107 231.1976 -37.1625 60.5231 0.0000 20011.5535 0.0000 28056.8329 0.0000 28056.8329 28056.8329 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105411 DU 0 23.9649 DUDX -184814 -184814 225217 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 1762.9731 2660.4105 3279.6897 226.8585 -37.2281 97.2863 0.0000 20000.0884 0.0000 27990.0783 0.0000 27990.0783 27990.0783 0.0000 LINE MINIMIZER BRACKET: DX 0.000469323 0.00058479 DU -42.7897 66.7546 DUDX -184814 1571.64 225217 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 1762.3859 2661.6702 3277.2325 226.8422 -37.2333 100.3528 0.0000 19999.1847 0.0000 27990.4351 0.0000 27990.4351 27990.4351 0.0000 LINE MINIMIZER BRACKET: DX 4.69323e-05 0.00058479 DU -0.356845 66.7546 DUDX -16787.2 1571.64 225217 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 1762.9080 2660.5328 3279.4185 226.8546 -37.2286 97.5921 0.0000 19999.9979 0.0000 27990.0752 0.0000 27990.0752 27990.0752 0.0000 LINE MINIMIZER BRACKET: DX 4.22391e-05 4.69323e-06 DU -0.359885 0.00304003 DUDX -16787.2 -260.977 1571.64 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 1762.9172 2660.5152 3279.4571 226.8551 -37.2286 97.5482 0.0000 20000.0109 0.0000 27990.0752 0.0000 27990.0752 27990.0752 0.0000 LINE MINIMIZER BRACKET: DX 6.73927e-07 4.01931e-06 DU -9.30887e-05 0.00313311 DUDX -260.977 2.22228 1571.64 LINE MINIMIZER REDUCING GRADIENT FROM 225715 TO 225.715 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 1761.3428 2638.6116 3316.9571 234.7628 -37.1581 62.0042 0.0000 20018.4800 0.0000 27995.0004 0.0000 27995.0004 27995.0004 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00080543 DU 0 4.92525 DUDX -225715 -225715 236012 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 1753.2071 2645.0219 3268.5295 228.2361 -37.1955 79.3202 0.0000 20008.8692 0.0000 27945.9886 0.0000 27945.9886 27945.9886 0.0000 LINE MINIMIZER BRACKET: DX 0.000392092 0.000413338 DU -44.0865 49.0118 DUDX -225715 508.871 236012 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 1753.4202 2646.1593 3267.1068 227.8866 -37.1989 81.0639 0.0000 20007.9721 0.0000 27946.4101 0.0000 27946.4101 27946.4101 0.0000 LINE MINIMIZER BRACKET: DX 3.92092e-05 0.000413338 DU -0.421472 49.0118 DUDX -22008.2 508.871 236012 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 1753.2208 2645.1315 3268.3623 228.1991 -37.1958 79.4938 0.0000 20008.7794 0.0000 27945.9911 0.0000 27945.9911 27945.9911 0.0000 LINE MINIMIZER BRACKET: DX 3.92092e-06 0.000413338 DU -0.00246552 49.0118 DUDX -1741.7 508.871 236012 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 1753.2101 2645.0463 3268.4916 228.2278 -37.1956 79.3590 0.0000 20008.8492 0.0000 27945.9884 0.0000 27945.9884 27945.9884 0.0000 LINE MINIMIZER BRACKET: DX 3.04404e-06 8.7689e-07 DU -0.00265381 0.000188284 DUDX -1741.7 5.56852 508.871 LINE MINIMIZER REDUCING GRADIENT FROM 212190 TO 212.19 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 1737.6354 2625.8783 3342.1512 241.5842 -37.1082 47.1447 0.0000 20029.5893 0.0000 27986.8750 0.0000 27986.8750 27986.8750 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000896987 DU 0 40.8865 DUDX -212190 -212190 299862 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 1741.0293 2633.1691 3257.4797 230.1274 -37.1609 65.0353 0.0000 20017.2350 0.0000 27906.9148 0.0000 27906.9148 27906.9148 0.0000 LINE MINIMIZER BRACKET: DX 0.000369186 0.000527801 DU -39.0736 79.9602 DUDX -212190 788.325 299862 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 1741.8837 2634.1069 3255.9574 229.7081 -37.1645 66.4007 0.0000 20016.3870 0.0000 27907.2792 0.0000 27907.2792 27907.2792 0.0000 LINE MINIMIZER BRACKET: DX 3.69186e-05 0.000527801 DU -0.364356 79.9602 DUDX -20528 788.325 299862 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 1741.1111 2633.2604 3257.3013 230.0832 -37.1613 65.1712 0.0000 20017.1501 0.0000 27906.9158 0.0000 27906.9158 27906.9158 0.0000 LINE MINIMIZER BRACKET: DX 3.69186e-06 0.000527801 DU -0.00104857 79.9602 DUDX -1342.58 788.325 299862 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 1741.0592 2633.2026 3257.4135 230.1111 -37.1611 65.0852 0.0000 20017.2038 0.0000 27906.9143 0.0000 27906.9143 27906.9143 0.0000 LINE MINIMIZER BRACKET: DX 2.33484e-06 1.35702e-06 DU -0.0015384 0.000489834 DUDX -1342.58 5.09368 788.325 LINE MINIMIZER REDUCING GRADIENT FROM 214576 TO 214.576 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 1768.9971 2597.3516 3341.9663 231.3856 -37.0191 9.2588 0.0000 20042.6694 0.0000 27954.6095 0.0000 27954.6095 27954.6095 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000980022 DU 0 47.6952 DUDX -214576 -214576 304460 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 1739.0049 2612.2446 3254.8868 227.2153 -37.1049 41.0787 0.0000 20027.3849 0.0000 27864.7104 0.0000 27864.7104 27864.7104 0.0000 LINE MINIMIZER BRACKET: DX 0.000399419 0.000580603 DU -42.2039 89.8991 DUDX -214576 2322.69 304460 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 1738.3785 2613.9499 3252.7798 227.2913 -37.1106 43.4016 0.0000 20026.3546 0.0000 27865.0450 0.0000 27865.0450 27865.0450 0.0000 LINE MINIMIZER BRACKET: DX 3.99419e-05 0.000580603 DU -0.334585 89.8991 DUDX -19088.2 2322.69 304460 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 1738.9279 2612.4255 3254.6332 227.2213 -37.1055 41.3300 0.0000 20027.2729 0.0000 27864.7053 0.0000 27864.7053 27864.7053 0.0000 LINE MINIMIZER BRACKET: DX 3.56065e-05 4.3354e-06 DU -0.339634 0.00504909 DUDX -19088.2 2.37175 2322.69 LINE MINIMIZER REDUCING GRADIENT FROM 191306 TO 191.306 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 1739.1602 2566.8300 3407.1743 220.4783 -36.9469 19.3422 0.0000 20055.4940 0.0000 27971.5320 0.0000 27971.5320 27971.5320 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011179 DU 0 106.827 DUDX -191306 -191306 381795 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 1730.1145 2591.6258 3254.4861 220.4851 -37.0545 32.7681 0.0000 20036.4775 0.0000 27828.9027 0.0000 27828.9027 27828.9027 0.0000 LINE MINIMIZER BRACKET: DX 0.000372756 0.000745149 DU -35.8026 142.629 DUDX -191306 -279.288 381795 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 1729.4211 2588.1394 3260.5698 219.6807 -37.0441 31.2041 0.0000 20038.3422 0.0000 27830.3133 0.0000 27830.3133 27830.3133 0.0000 LINE MINIMIZER BRACKET: DX 0.000372756 7.45149e-05 DU -35.8026 1.41062 DUDX -191306 -279.288 38141.6 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 1730.0292 2591.2671 3255.0024 220.3965 -37.0534 32.6095 0.0000 20036.6636 0.0000 27828.9149 0.0000 27828.9149 27828.9149 0.0000 LINE MINIMIZER BRACKET: DX 0.000372756 7.45149e-06 DU -35.8026 0.0121988 DUDX -191306 -279.288 3562.12 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 1730.1059 2591.5898 3254.5368 220.4762 -37.0544 32.7523 0.0000 20036.4961 0.0000 27828.9026 0.0000 27828.9026 27828.9026 0.0000 LINE MINIMIZER BRACKET: DX 7.45149e-07 6.70634e-06 DU -0.000112237 0.012311 DUDX -279.288 104.841 3562.12 LINE MINIMIZER REDUCING GRADIENT FROM 186222 TO 186.222 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 1724.7694 2542.3665 3320.2323 233.6639 -36.8993 10.1046 0.0000 20062.3462 0.0000 27856.5836 0.0000 27856.5836 27856.5836 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107859 DU 0 27.6811 DUDX -186222 -186222 229655 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 1717.0268 2564.2344 3248.6717 223.2666 -36.9884 21.6136 0.0000 20047.6547 0.0000 27785.4795 0.0000 27785.4795 27785.4795 0.0000 LINE MINIMIZER BRACKET: DX 0.000473973 0.000604614 DU -43.423 71.1041 DUDX -186222 2290.02 229655 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 1717.5792 2566.5691 3246.7170 222.7733 -36.9951 22.6435 0.0000 20046.5249 0.0000 27785.8118 0.0000 27785.8118 27785.8118 0.0000 LINE MINIMIZER BRACKET: DX 4.73973e-05 0.000604614 DU -0.332249 71.1041 DUDX -16321.9 2290.02 229655 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 1717.0858 2564.5170 3248.4011 223.2033 -36.9892 21.7394 0.0000 20047.5155 0.0000 27785.4729 0.0000 27785.4729 27785.4729 0.0000 LINE MINIMIZER BRACKET: DX 4.15617e-05 5.8356e-06 DU -0.338885 0.00663585 DUDX -16321.9 2.85471 2290.02 LINE MINIMIZER REDUCING GRADIENT FROM 210306 TO 210.306 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 1743.7772 2536.7100 3298.9234 225.6850 -36.8708 -27.4230 0.0000 20070.7356 0.0000 27811.5374 0.0000 27811.5374 27811.5374 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000900362 DU 0 26.0645 DUDX -210306 -210306 266324 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 1719.7848 2547.4747 3236.1683 221.0615 -36.9388 -1.0425 0.0000 20057.5303 0.0000 27744.0383 0.0000 27744.0383 27744.0383 0.0000 LINE MINIMIZER BRACKET: DX 0.000395711 0.000504651 DU -41.4346 67.4991 DUDX -210306 641.568 266324 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 1718.8771 2548.8396 3234.9398 221.0476 -36.9440 1.1528 0.0000 20056.5154 0.0000 27744.4283 0.0000 27744.4283 27744.4283 0.0000 LINE MINIMIZER BRACKET: DX 3.95711e-05 0.000504651 DU -0.390004 67.4991 DUDX -20353.8 641.568 266324 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 1719.6877 2547.6078 3236.0211 221.0578 -36.9393 -0.8238 0.0000 20057.4288 0.0000 27744.0400 0.0000 27744.0400 27744.0400 0.0000 LINE MINIMIZER BRACKET: DX 3.95711e-06 0.000504651 DU -0.00169222 67.4991 DUDX -1456.62 641.568 266324 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 1719.7555 2547.5146 3236.1236 221.0603 -36.9390 -0.9769 0.0000 20057.4999 0.0000 27744.0380 0.0000 27744.0380 27744.0380 0.0000 LINE MINIMIZER BRACKET: DX 2.7699e-06 1.18721e-06 DU -0.00201428 0.000322057 DUDX -1456.62 12.102 641.568 LINE MINIMIZER REDUCING GRADIENT FROM 177417 TO 177.417 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 1712.8135 2505.8613 3330.0930 221.5988 -36.8523 -29.9407 0.0000 20080.5770 0.0000 27784.1508 0.0000 27784.1508 27784.1508 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107762 DU 0 40.1128 DUDX -177417 -177417 251553 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 1709.4308 2525.5514 3235.7876 217.7055 -36.9048 -14.0451 0.0000 20066.8288 0.0000 27704.3542 0.0000 27704.3542 27704.3542 0.0000 LINE MINIMIZER BRACKET: DX 0.000445371 0.000632254 DU -39.6838 79.7966 DUDX -177417 -208.307 251553 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 1708.8165 2522.9750 3240.2143 217.6351 -36.8997 -15.7749 0.0000 20068.1768 0.0000 27705.1430 0.0000 27705.1430 27705.1430 0.0000 LINE MINIMIZER BRACKET: DX 0.000445371 6.32254e-05 DU -39.6838 0.788869 DUDX -177417 -208.307 25169.9 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 1709.3598 2525.2877 3236.1799 217.6939 -36.9043 -14.2194 0.0000 20066.9632 0.0000 27704.3608 0.0000 27704.3608 27704.3608 0.0000 LINE MINIMIZER BRACKET: DX 0.000445371 6.32254e-06 DU -39.6838 0.0066406 DUDX -177417 -208.307 2328.23 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 1709.4236 2525.5250 3235.8264 217.7042 -36.9047 -14.0625 0.0000 20066.8422 0.0000 27704.3541 0.0000 27704.3541 27704.3541 0.0000 LINE MINIMIZER BRACKET: DX 6.32254e-07 5.69029e-06 DU -8.58404e-05 0.00672644 DUDX -208.307 45.3323 2328.23 LINE MINIMIZER REDUCING GRADIENT FROM 189389 TO 189.389 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 1717.9743 2490.5590 3297.3629 218.6317 -36.8247 -48.2802 0.0000 20093.3134 0.0000 27732.7363 0.0000 27732.7363 27732.7363 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103219 DU 0 28.3822 DUDX -189389 -189389 245159 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 1701.1401 2504.2356 3230.2116 214.8858 -36.8717 -30.1777 0.0000 20078.1770 0.0000 27661.6007 0.0000 27661.6007 27661.6007 0.0000 LINE MINIMIZER BRACKET: DX 0.000450666 0.000581528 DU -42.7534 71.1356 DUDX -189389 -387.365 245159 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 1701.4336 2502.1662 3233.1318 214.8843 -36.8672 -32.1244 0.0000 20079.6645 0.0000 27662.2888 0.0000 27662.2888 27662.2888 0.0000 LINE MINIMIZER BRACKET: DX 0.000450666 5.81528e-05 DU -42.7534 0.688068 DUDX -189389 -387.365 24060.6 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 1701.1555 2504.0217 3230.4659 214.8819 -36.8713 -30.3737 0.0000 20078.3254 0.0000 27661.6055 0.0000 27661.6055 27661.6055 0.0000 LINE MINIMIZER BRACKET: DX 0.000450666 5.81528e-06 DU -42.7534 0.00480611 DUDX -189389 -387.365 2055.5 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 1701.1424 2504.2014 3230.2516 214.8851 -36.8716 -30.2090 0.0000 20078.2007 0.0000 27661.6005 0.0000 27661.6005 27661.6005 0.0000 LINE MINIMIZER BRACKET: DX 9.27907e-07 4.88738e-06 DU -0.000185568 0.00499168 DUDX -387.365 2.40089 2055.5 LINE MINIMIZER REDUCING GRADIENT FROM 182897 TO 182.897 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 1714.9564 2472.1881 3281.3498 217.4454 -36.7753 -69.2323 0.0000 20100.2657 0.0000 27680.1979 0.0000 27680.1979 27680.1979 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000705361 DU 0 18.5973 DUDX -182897 -182897 243482 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 1703.2674 2487.8549 3224.4466 214.0179 -36.8306 -47.8708 0.0000 20087.7391 0.0000 27632.6245 0.0000 27632.6245 27632.6245 0.0000 LINE MINIMIZER BRACKET: DX 0.000308245 0.000397116 DU -28.976 47.5733 DUDX -182897 -2873.14 243482 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 1703.9855 2486.0167 3226.7812 214.1297 -36.8252 -50.0773 0.0000 20088.9797 0.0000 27632.9904 0.0000 27632.9904 27632.9904 0.0000 LINE MINIMIZER BRACKET: DX 0.000308245 3.97116e-05 DU -28.976 0.365881 DUDX -182897 -2873.14 21327.4 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 1703.3475 2487.6332 3224.6859 214.0285 -36.8299 -48.1339 0.0000 20087.8865 0.0000 27632.6177 0.0000 27632.6177 27632.6177 0.0000 LINE MINIMIZER BRACKET: DX 4.71997e-06 3.49916e-05 DU -0.00677234 0.372654 DUDX -2873.14 -7.05107 21327.4 LINE MINIMIZER REDUCING GRADIENT FROM 144146 TO 144.146 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 1703.4244 2449.5421 3298.2508 221.2725 -36.7236 -75.9418 0.0000 20118.8948 0.0000 27678.7192 0.0000 27678.7192 27678.7192 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101451 DU 0 46.1015 DUDX -144146 -144146 234739 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 1695.8500 2468.9682 3222.5165 214.1456 -36.7909 -59.3775 0.0000 20099.5498 0.0000 27604.8616 0.0000 27604.8616 27604.8616 0.0000 LINE MINIMIZER BRACKET: DX 0.000385673 0.000628839 DU -27.7561 73.8576 DUDX -144146 -3.60941 234739 LINE MINIMIZER REDUCING GRADIENT FROM 147748 TO 147.748 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 1687.6257 2432.2998 3292.7166 214.3050 -36.6906 -77.2445 0.0000 20135.0156 0.0000 27648.0276 0.0000 27648.0276 27648.0276 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105302 DU 0 43.166 DUDX -147748 -147748 232200 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 1683.8875 2449.7560 3219.4496 211.7738 -36.7531 -67.3464 0.0000 20113.2954 0.0000 27574.0627 0.0000 27574.0627 27574.0627 0.0000 LINE MINIMIZER BRACKET: DX 0.00041216 0.000640865 DU -30.7989 73.9648 DUDX -147748 -1032.57 232200 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 1683.0344 2447.3337 3222.4577 211.6840 -36.7470 -68.4729 0.0000 20115.4483 0.0000 27574.7383 0.0000 27574.7383 27574.7383 0.0000 LINE MINIMIZER BRACKET: DX 0.00041216 6.40865e-05 DU -30.7989 0.675532 DUDX -147748 -1032.57 22126.7 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 1683.7900 2449.5069 3219.7076 211.7614 -36.7525 -67.4605 0.0000 20113.5105 0.0000 27574.0635 0.0000 27574.0635 27574.0635 0.0000 LINE MINIMIZER BRACKET: DX 0.00041216 6.40865e-06 DU -30.7989 0.000794141 DUDX -147748 -1032.57 1279.91 LINE MINIMIZER REDUCING GRADIENT FROM 137847 TO 137.847 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 1704.7933 2414.2120 3343.6031 225.8899 -36.6515 -123.1555 0.0000 20154.0433 0.0000 27682.7347 0.0000 27682.7347 27682.7347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127275 DU 0 108.671 DUDX -137847 -137847 298093 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 1682.0308 2433.3504 3216.8966 212.2906 -36.7235 -85.9720 0.0000 20125.8487 0.0000 27547.7215 0.0000 27547.7215 27547.7215 0.0000 LINE MINIMIZER BRACKET: DX 0.000392967 0.000879779 DU -26.342 135.013 DUDX 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0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 1674.8369 2415.9495 3216.4502 211.2068 -36.7116 -100.0574 0.0000 20137.4970 0.0000 27519.1713 0.0000 27519.1713 27519.1713 0.0000 LINE MINIMIZER BRACKET: DX 0.000421435 0.00082642 DU -28.5355 111.008 DUDX -137553 1927.14 263239 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 1675.0947 2417.4339 3214.7763 211.1591 -36.7130 -98.6630 0.0000 20136.2942 0.0000 27519.3823 0.0000 27519.3823 27519.3823 0.0000 LINE MINIMIZER BRACKET: DX 4.21435e-05 0.00082642 DU -0.210959 111.008 DUDX -11943 1927.14 263239 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 1674.8667 2416.1520 3216.1953 211.1982 -36.7118 -99.8644 0.0000 20137.3297 0.0000 27519.1657 0.0000 27519.1657 27519.1657 0.0000 LINE MINIMIZER BRACKET: DX 3.62862e-05 5.85735e-06 DU -0.216562 0.00560317 DUDX -11943 1.17499 1927.14 LINE MINIMIZER REDUCING GRADIENT FROM 132232 TO 132.232 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 1672.4083 2387.0950 3300.3662 224.9945 -36.7036 -126.2840 0.0000 20169.1322 0.0000 27591.0086 0.0000 27591.0086 27591.0086 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012164 DU 0 71.8429 DUDX -132232 -132232 241772 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 1664.9938 2400.3383 3212.6499 212.9793 -36.7107 -110.1494 0.0000 20148.1293 0.0000 27492.2305 0.0000 27492.2305 27492.2305 0.0000 LINE MINIMIZER BRACKET: DX 0.000420416 0.000795979 DU -26.9352 98.7781 DUDX -132232 3032.58 241772 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 1665.5547 2401.6461 3211.3715 212.6548 -36.7109 -109.1756 0.0000 20147.0402 0.0000 27492.3808 0.0000 27492.3808 27492.3808 0.0000 LINE MINIMIZER BRACKET: DX 4.20416e-05 0.000795979 DU -0.150246 98.7781 DUDX -10190.5 3032.58 241772 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 1665.1141 2400.6331 3212.3252 212.9020 -36.7107 -109.9269 0.0000 20147.8792 0.0000 27492.2159 0.0000 27492.2159 27492.2159 0.0000 LINE MINIMIZER BRACKET: DX 3.23922e-05 9.64945e-06 DU -0.164893 0.0146466 DUDX -10190.5 4.11677 3032.58 LINE MINIMIZER REDUCING GRADIENT FROM 119815 TO 119.815 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 1700.3411 2371.0758 3312.1370 219.1898 -36.6882 -170.7357 0.0000 20175.8334 0.0000 27571.1533 0.0000 27571.1533 27571.1533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118453 DU 0 78.9374 DUDX -119815 -119815 254107 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 1668.4841 2387.1729 3211.3931 212.3574 -36.7048 -130.3462 0.0000 20156.7044 0.0000 27469.0607 0.0000 27469.0607 27469.0607 0.0000 LINE MINIMIZER BRACKET: DX 0.000380587 0.000803946 DU -23.1551 102.093 DUDX -119815 -1055.53 254107 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 1670.1522 2384.8119 3215.1566 212.5517 -36.7034 -134.5523 0.0000 20158.5875 0.0000 27470.0042 0.0000 27470.0042 27470.0042 0.0000 LINE MINIMIZER BRACKET: DX 0.000380587 8.03946e-05 DU -23.1551 0.943493 DUDX -119815 -1055.53 24543.1 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 1668.6358 2386.9292 3211.7063 212.3719 -36.7047 -130.7685 0.0000 20156.8924 0.0000 27469.0625 0.0000 27469.0625 27469.0625 0.0000 LINE MINIMIZER BRACKET: DX 0.000380587 8.03946e-06 DU -23.1551 0.00180133 DUDX -119815 -1055.53 1499.12 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 1668.5463 2387.0722 3211.5206 212.3633 -36.7047 -130.5205 0.0000 20156.7819 0.0000 27469.0590 0.0000 27469.0590 27469.0590 0.0000 LDB: ============= START OF LOAD BALANCING ============== 7.07029 LDB: ============== END OF LOAD BALANCING =============== 7.07032 LDB: =============== DONE WITH MIGRATION ================ 7.07042 LINE MINIMIZER BRACKET: DX 3.31586e-06 4.7236e-06 DU -0.00170444 0.00350577 DUDX -1055.53 -2.02517 1499.12 LINE MINIMIZER REDUCING GRADIENT FROM 125477 TO 125.477 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 0.0227857 s/step 0.263723 days/ns 81.3047 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 1687.1908 2363.7760 3255.4208 217.8525 -36.6921 -164.6768 0.0000 20181.2313 0.0000 27504.1025 0.0000 27504.1025 27504.1025 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000927929 DU 0 35.0434 DUDX -125477 -125477 196974 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 1669.2038 2374.4432 3205.6565 212.7010 -36.7010 -144.2280 0.0000 20166.0628 0.0000 27447.1382 0.0000 27447.1382 27447.1382 0.0000 LINE MINIMIZER BRACKET: DX 0.000356629 0.0005713 DU -21.9208 56.9643 DUDX -125477 1365.41 196974 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 1668.7736 2375.5017 3204.9321 212.5658 -36.7014 -142.8899 0.0000 20165.1283 0.0000 27447.3103 0.0000 27447.3103 27447.3103 0.0000 LINE MINIMIZER BRACKET: DX 3.56629e-05 0.0005713 DU -0.172077 56.9643 DUDX -11017.6 1365.41 196974 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 1669.1523 2374.5577 3205.5627 212.6850 -36.7010 -144.0808 0.0000 20165.9597 0.0000 27447.1356 0.0000 27447.1356 27447.1356 0.0000 LINE MINIMIZER BRACKET: DX 3.17299e-05 3.933e-06 DU -0.174727 0.00265007 DUDX -11017.6 1.25271 1365.41 LINE MINIMIZER REDUCING GRADIENT FROM 93125.1 TO 93.1251 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 1651.4464 2340.1887 3286.7830 217.9565 -36.6631 -146.7816 0.0000 20199.3673 0.0000 27512.2971 0.0000 27512.2971 27512.2971 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143618 DU 0 65.1615 DUDX -93125.1 -93125.1 183499 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 1655.2642 2358.3555 3204.4927 211.9921 -36.6896 -145.9687 0.0000 20177.0470 0.0000 27424.4933 0.0000 27424.4933 27424.4933 0.0000 LINE MINIMIZER BRACKET: DX 0.000482844 0.000953336 DU -22.6423 87.8038 DUDX -93125.1 -297.531 183499 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 1653.4702 2355.7126 3207.6736 212.1501 -36.6871 -146.2245 0.0000 20179.2533 0.0000 27425.3483 0.0000 27425.3483 27425.3483 0.0000 LINE MINIMIZER BRACKET: DX 0.000482844 9.53336e-05 DU -22.6423 0.854995 DUDX -93125.1 -297.531 18240.3 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 1655.0707 2358.0830 3204.7600 212.0035 -36.6893 -145.9960 0.0000 20177.2673 0.0000 27424.4992 0.0000 27424.4992 27424.4992 0.0000 LINE MINIMIZER BRACKET: DX 0.000482844 9.53336e-06 DU -22.6423 0.00594461 DUDX -93125.1 -297.531 1554.6 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 1655.2327 2358.3114 3204.5351 211.9939 -36.6895 -145.9731 0.0000 20177.0826 0.0000 27424.4931 0.0000 27424.4931 27424.4931 0.0000 LINE MINIMIZER BRACKET: DX 1.53974e-06 7.99362e-06 DU -0.000215536 0.00616014 DUDX -297.531 1.57836 1554.6 LINE MINIMIZER REDUCING GRADIENT FROM 107712 TO 107.712 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 1706.1263 2316.8082 3308.0285 214.6008 -36.6572 -207.3779 0.0000 20218.6349 0.0000 27520.1636 0.0000 27520.1636 27520.1636 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130819 DU 0 95.6705 DUDX -107712 -107712 245368 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 1661.5160 2341.1633 3204.2341 210.0907 -36.6813 -165.3831 0.0000 20189.3036 0.0000 27404.2434 0.0000 27404.2434 27404.2434 0.0000 LINE MINIMIZER BRACKET: DX 0.000389584 0.000918605 DU -20.2496 115.92 DUDX -107712 2867.5 245368 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 1660.5517 2342.6977 3203.0094 210.1753 -36.6821 -163.4853 0.0000 20188.0757 0.0000 27404.3422 0.0000 27404.3422 27404.3422 0.0000 LINE MINIMIZER BRACKET: DX 3.89584e-05 0.000918605 DU -0.0988171 115.92 DUDX -7946.91 2867.5 245368 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 1661.2529 2341.5665 3203.8826 210.1109 -36.6815 -164.8805 0.0000 20188.9777 0.0000 27404.2286 0.0000 27404.2286 27404.2286 0.0000 LINE MINIMIZER BRACKET: DX 2.86222e-05 1.03362e-05 DU -0.113624 0.0148065 DUDX -7946.91 2.33248 2867.5 LINE MINIMIZER REDUCING GRADIENT FROM 87869.2 TO 87.8692 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 1674.3268 2312.0109 3340.5558 221.7117 -36.6675 -205.4801 0.0000 20241.0708 0.0000 27547.5283 0.0000 27547.5283 27547.5283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163384 DU 0 143.3 DUDX -87869.2 -87869.2 261218 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 1656.2864 2329.8577 3201.5390 209.6666 -36.6791 -176.1786 0.0000 20201.8702 0.0000 27386.3623 0.0000 27386.3623 27386.3623 0.0000 LINE MINIMIZER BRACKET: DX 0.000408837 0.001225 DU -17.8663 161.166 DUDX -87869.2 442.117 261218 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 1656.5355 2330.8990 3200.6665 209.6093 -36.6794 -175.0831 0.0000 20200.5767 0.0000 27386.5245 0.0000 27386.5245 27386.5245 0.0000 LINE MINIMIZER BRACKET: DX 4.08837e-05 0.001225 DU -0.16225 161.166 DUDX -8379.72 442.117 261218 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 1656.3089 2329.9606 3201.4407 209.6599 -36.6792 -176.0694 0.0000 20201.7409 0.0000 27386.3624 0.0000 27386.3624 27386.3624 0.0000 LINE MINIMIZER BRACKET: DX 4.08837e-06 0.001225 DU -9.21797e-05 161.166 DUDX -439.908 442.117 261218 LINE MINIMIZER REDUCING GRADIENT FROM 91230.4 TO 91.2304 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 1649.6576 2293.8807 3309.8924 219.1349 -36.6584 -199.9325 0.0000 20259.8603 0.0000 27495.8350 0.0000 27495.8350 27495.8350 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155515 DU 0 109.473 DUDX -91230.4 -91230.4 227378 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 1644.6503 2314.8259 3200.2377 209.6370 -36.6750 -183.9807 0.0000 20218.0112 0.0000 27366.7065 0.0000 27366.7065 27366.7065 0.0000 LINE MINIMIZER BRACKET: DX 0.00043891 0.00111624 DU -19.6559 129.129 DUDX -91230.4 1369.8 227378 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 1645.4707 2316.1648 3199.1973 209.5419 -36.6754 -183.2311 0.0000 20216.3795 0.0000 27366.8476 0.0000 27366.8476 27366.8476 0.0000 LINE MINIMIZER BRACKET: DX 4.3891e-05 0.00111624 DU -0.141166 129.129 DUDX -7809.16 1369.8 227378 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 1644.7680 2315.0234 3200.0661 209.6214 -36.6750 -183.8693 0.0000 20217.7674 0.0000 27366.7020 0.0000 27366.7020 27366.7020 0.0000 LINE MINIMIZER BRACKET: DX 3.73362e-05 6.55482e-06 DU -0.145657 0.00449074 DUDX -7809.16 0.180093 1369.8 LINE MINIMIZER REDUCING GRADIENT FROM 96109.8 TO 96.1098 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 1687.4226 2296.4088 3309.2940 217.1185 -36.6448 -265.0549 0.0000 20277.8390 0.0000 27486.3831 0.0000 27486.3831 27486.3831 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144958 DU 0 119.681 DUDX -96109.8 -96109.8 259729 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 1648.0730 2305.1893 3195.7411 208.7358 -36.6684 -206.8526 0.0000 20233.7991 0.0000 27348.0173 0.0000 27348.0173 27348.0173 0.0000 LINE MINIMIZER BRACKET: DX 0.000389874 0.00105971 DU -18.6847 138.366 DUDX -96109.8 284.958 259729 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 1647.4733 2306.0131 3195.0504 208.7270 -36.6691 -204.5926 0.0000 20232.1919 0.0000 27348.1940 0.0000 27348.1940 27348.1940 0.0000 LINE MINIMIZER BRACKET: DX 3.89874e-05 0.00105971 DU -0.176701 138.366 DUDX -9350.53 284.958 259729 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 1648.0103 2305.2701 3195.6608 208.7340 -36.6685 -206.6270 0.0000 20233.6383 0.0000 27348.0180 0.0000 27348.0180 27348.0180 0.0000 LINE MINIMIZER BRACKET: DX 3.89874e-06 0.00105971 DU -0.000769236 138.366 DUDX -678.547 284.958 259729 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 1648.0544 2305.2131 3195.7171 208.7353 -36.6684 -206.7860 0.0000 20233.7515 0.0000 27348.0170 0.0000 27348.0170 27348.0170 0.0000 LINE MINIMIZER BRACKET: DX 2.7469e-06 1.15184e-06 DU -0.000993066 0.00022383 DUDX -678.547 0.300047 284.958 LINE MINIMIZER REDUCING GRADIENT FROM 99715.1 TO 99.7151 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 1667.7619 2279.2363 3305.9955 212.6865 -36.6001 -259.7022 0.0000 20286.4425 0.0000 27455.8204 0.0000 27455.8204 27455.8204 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126575 DU 0 107.803 DUDX -99715.1 -99715.1 263098 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 1645.9408 2293.8864 3194.9519 207.2550 -36.6514 -221.8883 0.0000 20247.8451 0.0000 27331.3395 0.0000 27331.3395 27331.3395 0.0000 LINE MINIMIZER BRACKET: DX 0.000341332 0.000924416 DU -16.6776 124.481 DUDX -99715.1 1853.74 263098 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 1645.9067 2294.8769 3193.9756 207.3165 -36.6531 -220.4059 0.0000 20246.4319 0.0000 27331.4486 0.0000 27331.4486 27331.4486 0.0000 LINE MINIMIZER BRACKET: DX 3.41332e-05 0.000924416 DU -0.109097 124.481 DUDX -8248.84 1853.74 263098 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 1645.9305 2294.0658 3194.7553 207.2648 -36.6517 -221.6167 0.0000 20247.5857 0.0000 27331.3337 0.0000 27331.3337 27331.3337 0.0000 LINE MINIMIZER BRACKET: DX 2.78684e-05 6.26482e-06 DU -0.114858 0.00576061 DUDX -8248.84 1.063 1853.74 LINE MINIMIZER REDUCING GRADIENT FROM 82025.5 TO 82.0255 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 1631.7061 2265.1332 3305.5313 214.8828 -36.5806 -227.4760 0.0000 20297.2166 0.0000 27450.4134 0.0000 27450.4134 27450.4134 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158859 DU 0 119.08 DUDX -82025.5 -82025.5 230366 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 1632.9275 2282.0587 3193.2643 206.6494 -36.6345 -224.2770 0.0000 20260.4196 0.0000 27314.4081 0.0000 27314.4081 27314.4081 0.0000 LINE MINIMIZER BRACKET: DX 0.000415023 0.00117357 DU -16.9256 136.005 DUDX -82025.5 425.346 230366 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 1633.9325 2283.1184 3192.4333 206.6279 -36.6363 -224.0467 0.0000 20259.1319 0.0000 27314.5612 0.0000 27314.5612 27314.5612 0.0000 LINE MINIMIZER BRACKET: DX 4.15023e-05 0.00117357 DU -0.153087 136.005 DUDX -7806.24 425.346 230366 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 1633.0251 2282.1633 3193.1714 206.6465 -36.6347 -224.2543 0.0000 20260.2907 0.0000 27314.4080 0.0000 27314.4080 27314.4080 0.0000 LINE MINIMIZER BRACKET: DX 3.73521e-05 4.15023e-06 DU -0.153187 0.000100585 DUDX -7806.24 -397.579 425.346 LINE MINIMIZER REDUCING GRADIENT FROM 79813.8 TO 79.8138 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 1673.9978 2256.5113 3297.3522 218.9175 -36.5957 -290.9484 0.0000 20302.0813 0.0000 27421.3160 0.0000 27421.3160 27421.3160 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160311 DU 0 106.908 DUDX -79813.8 -79813.8 211583 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 1635.7869 2270.7737 3191.9400 207.1575 -36.6257 -243.6282 0.0000 20271.5301 0.0000 27296.9344 0.0000 27296.9344 27296.9344 0.0000 LINE MINIMIZER BRACKET: DX 0.000436687 0.00116643 DU -17.4736 124.382 DUDX -79813.8 -10.8496 211583 LINE MINIMIZER REDUCING GRADIENT FROM 84109.3 TO 84.1093 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 1651.8159 2252.9498 3286.4740 214.6946 -36.5703 -289.7991 0.0000 20308.6879 0.0000 27388.2529 0.0000 27388.2529 27388.2529 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149698 DU 0 91.3185 DUDX -84109.3 -84109.3 204341 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 1633.3591 2261.6128 3189.4917 206.8859 -36.6117 -258.0923 0.0000 20282.1389 0.0000 27278.7844 0.0000 27278.7844 27278.7844 0.0000 LINE MINIMIZER BRACKET: DX 0.000433842 0.00106314 DU -18.15 109.468 DUDX -84109.3 380.915 204341 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 1633.3431 2262.3821 3188.6285 206.8237 -36.6132 -256.6856 0.0000 20281.0722 0.0000 27278.9508 0.0000 27278.9508 27278.9508 0.0000 LINE MINIMIZER BRACKET: DX 4.33842e-05 0.00106314 DU -0.166416 109.468 DUDX -8051.15 380.915 204341 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 1633.3549 2261.6883 3189.3943 206.8788 -36.6119 -257.9520 0.0000 20282.0322 0.0000 27278.7846 0.0000 27278.7846 27278.7846 0.0000 LINE MINIMIZER BRACKET: DX 4.33842e-06 0.00106314 DU -0.000221902 109.468 DUDX -462.158 380.915 204341 LINE MINIMIZER REDUCING GRADIENT FROM 96239.6 TO 96.2396 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 1621.3224 2249.3923 3265.6059 215.5581 -36.5258 -277.5792 0.0000 20316.3154 0.0000 27354.0889 0.0000 27354.0889 27354.0889 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127634 DU 0 75.3043 DUDX -96239.6 -96239.6 212516 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 1622.5502 2253.4146 3185.8761 207.1545 -36.5869 -265.0727 0.0000 20292.4929 0.0000 27259.8288 0.0000 27259.8288 27259.8288 0.0000 LINE MINIMIZER BRACKET: DX 0.000395627 0.00088071 DU -18.9558 94.2601 DUDX -96239.6 420.816 212516 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 1623.3466 2254.0617 3185.1173 207.0293 -36.5895 -264.4023 0.0000 20291.4402 0.0000 27260.0034 0.0000 27260.0034 27260.0034 0.0000 LINE MINIMIZER BRACKET: DX 3.95627e-05 0.00088071 DU -0.174516 94.2601 DUDX -9241.21 420.816 212516 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 1622.6270 2253.4775 3185.7891 207.1410 -36.5872 -265.0060 0.0000 20292.3876 0.0000 27259.8291 0.0000 27259.8291 27259.8291 0.0000 LINE MINIMIZER BRACKET: DX 3.95627e-06 0.00088071 DU -0.000281038 94.2601 DUDX -545.039 420.816 212516 LINE MINIMIZER REDUCING GRADIENT FROM 89017.7 TO 89.0177 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 1661.5573 2234.3694 3275.0465 213.2787 -36.5107 -333.6348 0.0000 20324.2535 0.0000 27338.3598 0.0000 27338.3598 27338.3598 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132645 DU 0 78.5307 DUDX -89017.7 -89017.7 204671 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 1627.7645 2243.7461 3185.4380 206.6124 -36.5659 -286.5017 0.0000 20301.8008 0.0000 27242.2941 0.0000 27242.2941 27242.2941 0.0000 LINE MINIMIZER BRACKET: DX 0.000398315 0.000928136 DU -17.535 96.0657 DUDX -89017.7 811.438 204671 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 1626.9978 2244.5661 3184.4040 206.5729 -36.5681 -284.3864 0.0000 20300.8534 0.0000 27242.4397 0.0000 27242.4397 27242.4397 0.0000 LINE MINIMIZER BRACKET: DX 3.98315e-05 0.000928136 DU -0.145588 96.0657 DUDX -8122.46 811.438 204671 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 1627.6853 2243.8266 3185.3239 206.6075 -36.5661 -286.2905 0.0000 20301.7060 0.0000 27242.2927 0.0000 27242.2927 27242.2927 0.0000 LINE MINIMIZER BRACKET: DX 3.58484e-05 3.98315e-06 DU -0.147058 0.00147023 DUDX -8122.46 -81.3362 811.438 LINE MINIMIZER REDUCING GRADIENT FROM 78907.8 TO 78.9078 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 1651.0933 2228.5821 3278.9737 217.7248 -36.5208 -328.7290 0.0000 20332.8595 0.0000 27343.9836 0.0000 27343.9836 27343.9836 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144141 DU 0 101.691 DUDX -78907.8 -78907.8 219509 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 1627.8290 2236.3551 3180.9782 207.1165 -36.5559 -298.2524 0.0000 20309.7936 0.0000 27227.2641 0.0000 27227.2641 27227.2641 0.0000 LINE MINIMIZER BRACKET: DX 0.000380503 0.0010609 DU -15.0286 116.72 DUDX -78907.8 43.1038 219509 LINE MINIMIZER REDUCING GRADIENT FROM 86404.3 TO 86.4043 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 1622.8146 2207.7826 3271.4450 217.1045 -36.4810 -307.0583 0.0000 20340.7051 0.0000 27316.3125 0.0000 27316.3125 27316.3125 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132266 DU 0 89.0483 DUDX -86404.3 -86404.3 218843 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 1619.9565 2224.6959 3179.0084 207.5241 -36.5367 -301.6712 0.0000 20318.3323 0.0000 27211.3093 0.0000 27211.3093 27211.3093 0.0000 LINE MINIMIZER BRACKET: DX 0.000371702 0.000950954 DU -15.9549 105.003 DUDX -86404.3 550.067 218843 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 1620.5166 2225.7345 3178.2272 207.3996 -36.5387 -301.3622 0.0000 20317.4732 0.0000 27211.4502 0.0000 27211.4502 27211.4502 0.0000 LINE MINIMIZER BRACKET: DX 3.71702e-05 0.000950954 DU -0.140961 105.003 DUDX -8135.24 550.067 218843 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 1620.0102 2224.7985 3178.9205 207.5108 -36.5369 -301.6406 0.0000 20318.2463 0.0000 27211.3088 0.0000 27211.3088 27211.3088 0.0000 LINE MINIMIZER BRACKET: DX 3.34531e-05 3.71702e-06 DU -0.141371 0.000410141 DUDX -8135.24 -318.153 550.067 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 1619.9902 2224.7604 3178.9529 207.5157 -36.5369 -301.6520 0.0000 20318.2782 0.0000 27211.3086 0.0000 27211.3086 27211.3086 0.0000 LINE MINIMIZER BRACKET: DX 1.37992e-06 2.33709e-06 DU -0.000245909 0.000656051 DUDX -318.153 4.17737 550.067 LINE MINIMIZER REDUCING GRADIENT FROM 82274.5 TO 82.2745 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 1643.4961 2202.7001 3256.4230 210.1829 -36.4027 -339.9559 0.0000 20347.6695 0.0000 27284.1131 0.0000 27284.1131 27284.1131 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135548 DU 0 72.8045 DUDX -82274.5 -82274.5 189360 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 1620.1310 2214.3139 3177.3462 206.0847 -36.4984 -313.9523 0.0000 20327.0061 0.0000 27194.4312 0.0000 27194.4312 27194.4312 0.0000 LINE MINIMIZER BRACKET: DX 0.000410047 0.000945429 DU -16.8774 89.6819 DUDX -82274.5 10.484 189360 LINE MINIMIZER REDUCING GRADIENT FROM 77043.9 TO 77.0439 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 1636.6891 2195.5132 3238.0957 213.0384 -36.3336 -348.6689 0.0000 20353.8527 0.0000 27252.1866 0.0000 27252.1866 27252.1866 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013637 DU 0 57.7554 DUDX -77043.9 -77043.9 161109 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 1619.0044 2204.6387 3174.5300 206.1076 -36.4473 -325.8110 0.0000 20335.5207 0.0000 27177.5431 0.0000 27177.5431 27177.5431 0.0000 LINE MINIMIZER BRACKET: DX 0.000439987 0.000923718 DU -16.8881 74.6435 DUDX -77043.9 187.787 161109 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 1618.8415 2205.4520 3173.8437 206.0096 -36.4525 -324.6532 0.0000 20334.6630 0.0000 27177.7042 0.0000 27177.7042 27177.7042 0.0000 LINE MINIMIZER BRACKET: DX 4.39987e-05 0.000923718 DU -0.161172 74.6435 DUDX -7514.6 187.787 161109 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 1618.9853 2204.7185 3174.4517 206.0969 -36.4478 -325.6955 0.0000 20335.4349 0.0000 27177.5439 0.0000 27177.5439 27177.5439 0.0000 LINE MINIMIZER BRACKET: DX 4.39987e-06 0.000923718 DU -0.000869879 74.6435 DUDX -582.293 187.787 161109 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 1618.9997 2204.6581 3174.5107 206.1050 -36.4474 -325.7829 0.0000 20335.4998 0.0000 27177.5429 0.0000 27177.5429 27177.5429 0.0000 LINE MINIMIZER BRACKET: DX 3.3282e-06 1.07166e-06 DU -0.000985897 0.000116018 DUDX -582.293 0.223053 187.787 LINE MINIMIZER REDUCING GRADIENT FROM 78541.8 TO 78.5418 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 1599.2996 2186.4456 3235.8147 210.4605 -36.2821 -329.3701 0.0000 20362.3738 0.0000 27228.7419 0.0000 27228.7419 27228.7419 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013252 DU 0 51.199 DUDX -78541.8 -78541.8 155701 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 1606.7511 2195.3725 3172.1736 205.6799 -36.3942 -327.8061 0.0000 20344.3630 0.0000 27160.1398 0.0000 27160.1398 27160.1398 0.0000 LINE MINIMIZER BRACKET: DX 0.00044413 0.000881067 DU -17.4032 68.6021 DUDX -78541.8 70.6805 155701 LINE MINIMIZER REDUCING GRADIENT FROM 85116.4 TO 85.1164 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 1628.0270 2174.7545 3223.0588 211.9686 -36.2159 -369.0484 0.0000 20371.1102 0.0000 27203.6548 0.0000 27203.6548 27203.6548 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117715 DU 0 43.515 DUDX -85116.4 -85116.4 158257 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 1608.2988 2184.9161 3169.3182 206.0028 -36.3340 -343.0318 0.0000 20353.5419 0.0000 27142.7121 0.0000 27142.7121 27142.7121 0.0000 LINE MINIMIZER BRACKET: DX 0.000410357 0.000766795 DU -17.4277 60.9427 DUDX -85116.4 138.892 158257 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 1607.8601 2185.8048 3168.6095 205.8797 -36.3401 -341.5498 0.0000 20352.6170 0.0000 27142.8812 0.0000 27142.8812 27142.8812 0.0000 LINE MINIMIZER BRACKET: DX 4.10357e-05 0.000766795 DU -0.169115 60.9427 DUDX -8383.02 138.892 158257 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 1608.2521 2185.0034 3169.2374 205.9896 -36.3346 -342.8840 0.0000 20353.4494 0.0000 27142.7133 0.0000 27142.7133 27142.7133 0.0000 LINE MINIMIZER BRACKET: DX 4.10357e-06 0.000766795 DU -0.00117047 60.9427 DUDX -713.293 138.892 158257 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 1608.2911 2184.9304 3169.3048 206.0006 -36.3341 -343.0076 0.0000 20353.5268 0.0000 27142.7120 0.0000 27142.7120 27142.7120 0.0000 LINE MINIMIZER BRACKET: DX 3.43165e-06 6.71918e-07 DU -0.00124923 7.87675e-05 DUDX -713.293 -0.645069 138.892 LINE MINIMIZER REDUCING GRADIENT FROM 75475.5 TO 75.4755 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 1624.7963 2164.2753 3234.3025 207.0203 -36.2075 -375.6743 0.0000 20381.8772 0.0000 27200.3899 0.0000 27200.3899 27200.3899 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130812 DU 0 57.6779 DUDX -75475.5 -75475.5 161885 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 1608.0727 2175.4650 3167.3892 204.4607 -36.2962 -354.1357 0.0000 20362.3331 0.0000 27127.2887 0.0000 27127.2887 27127.2887 0.0000 LINE MINIMIZER BRACKET: DX 0.000412865 0.000895252 DU -15.4233 73.1011 DUDX -75475.5 529.92 161885 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 1607.8693 2176.2904 3166.6361 204.5368 -36.3001 -353.0567 0.0000 20361.4467 0.0000 27127.4226 0.0000 27127.4226 27127.4226 0.0000 LINE MINIMIZER BRACKET: DX 4.12865e-05 0.000895252 DU -0.133884 73.1011 DUDX -7015.55 529.92 161885 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 1608.0501 2175.5463 3167.3045 204.4675 -36.2966 -354.0282 0.0000 20362.2444 0.0000 27127.2881 0.0000 27127.2881 27127.2881 0.0000 LINE MINIMIZER BRACKET: DX 3.71579e-05 4.12865e-06 DU -0.134489 0.000605149 DUDX -7015.55 -224.22 529.92 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 1608.0569 2175.5217 3167.3299 204.4655 -36.2965 -354.0607 0.0000 20362.2712 0.0000 27127.2880 0.0000 27127.2880 27127.2880 0.0000 LINE MINIMIZER BRACKET: DX 1.24831e-06 2.88035e-06 DU -0.000175522 0.000780671 DUDX -224.22 3.80501 529.92 LINE MINIMIZER REDUCING GRADIENT FROM 76563.9 TO 76.5639 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 1602.9998 2148.2376 3227.6329 207.2116 -36.1963 -359.4568 0.0000 20390.6343 0.0000 27181.0631 0.0000 27181.0631 27181.0631 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128319 DU 0 53.7751 DUDX -76563.9 -76563.9 161400 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 1600.9571 2163.5553 3165.0277 203.4094 -36.2665 -356.6775 0.0000 20371.2926 0.0000 27111.2981 0.0000 27111.2981 27111.2981 0.0000 LINE MINIMIZER BRACKET: DX 0.000414639 0.000868547 DU -15.9898 69.7649 DUDX -76563.9 -403.224 161400 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 1600.1313 2161.4296 3167.1580 203.4238 -36.2600 -357.1214 0.0000 20373.1992 0.0000 27111.9606 0.0000 27111.9606 27111.9606 0.0000 LINE MINIMIZER BRACKET: DX 0.000414639 8.68547e-05 DU -15.9898 0.66242 DUDX -76563.9 -403.224 15662.4 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 1600.8643 2163.3368 3165.1998 203.4071 -36.2659 -356.7235 0.0000 20371.4830 0.0000 27111.3016 0.0000 27111.3016 27111.3016 0.0000 LINE MINIMIZER BRACKET: DX 0.000414639 8.68547e-06 DU -15.9898 0.00350821 DUDX -76563.9 -403.224 1201.74 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 1600.9337 2163.5006 3165.0699 203.4087 -36.2664 -356.6890 0.0000 20371.3401 0.0000 27111.2977 0.0000 27111.2977 27111.2977 0.0000 LINE MINIMIZER BRACKET: DX 2.1695e-06 6.51597e-06 DU -0.00044752 0.00395573 DUDX -403.224 -2.35779 1201.74 LINE MINIMIZER REDUCING GRADIENT FROM 77823.2 TO 77.8232 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 1619.2563 2140.7993 3215.6991 207.2810 -36.1451 -389.6679 0.0000 20397.4465 0.0000 27154.6692 0.0000 27154.6692 27154.6692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124444 DU 0 43.3715 DUDX -77823.2 -77823.2 145979 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 1601.5601 2152.4061 3162.5968 202.8958 -36.2269 -368.7914 0.0000 20380.2058 0.0000 27094.6463 0.0000 27094.6463 27094.6463 0.0000 LINE MINIMIZER BRACKET: DX 0.000429759 0.000814683 DU -16.6514 60.0228 DUDX -77823.2 332.648 145979 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 1601.2274 2153.3618 3161.8856 202.8587 -36.2310 -367.6148 0.0000 20379.3121 0.0000 27094.7998 0.0000 27094.7998 27094.7998 0.0000 LINE MINIMIZER BRACKET: DX 4.29759e-05 0.000814683 DU -0.153502 60.0228 DUDX -7478.72 332.648 145979 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 1601.5242 2152.5002 3162.5161 202.8912 -36.2273 -368.6740 0.0000 20380.1164 0.0000 27094.6466 0.0000 27094.6466 27094.6466 0.0000 LINE MINIMIZER BRACKET: DX 4.29759e-06 0.000814683 DU -0.000285684 60.0228 DUDX -448.3 332.648 145979 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 77854.2 TO 77.8542 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 1603.7420 2165.1827 3353.9398 214.6445 -36.2620 -364.8347 0.0000 20376.8367 0.0000 27313.2489 0.0000 27313.2489 27313.2489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109546 DU 0 218.602 DUDX -77854.2 -77854.2 473746 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 1599.1361 2152.9111 3159.3833 202.2217 -36.2321 -368.3501 0.0000 20379.6529 0.0000 27088.7229 0.0000 27088.7229 27088.7229 0.0000 LINE MINIMIZER BRACKET: DX 0.000153721 0.000941743 DU -5.92369 224.526 DUDX -77854.2 757.384 473746 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 1599.3351 2152.8498 3159.2506 202.2541 -36.2317 -368.3856 0.0000 20379.6992 0.0000 27088.7716 0.0000 27088.7716 27088.7716 0.0000 LINE MINIMIZER BRACKET: DX 1.53721e-05 0.000941743 DU -0.0487078 224.526 DUDX -7093.93 757.384 473746 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 1599.1556 2152.9048 3159.3656 202.2246 -36.2321 -368.3536 0.0000 20379.6576 0.0000 27088.7224 0.0000 27088.7224 27088.7224 0.0000 LINE MINIMIZER BRACKET: DX 1.38349e-05 1.53721e-06 DU -0.049224 0.000516124 DUDX -7093.93 -27.589 757.384 LINE MINIMIZER REDUCING GRADIENT FROM 19266.8 TO 19.2668 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 1777.6314 2225.2656 3331.9584 223.1991 -36.3306 -371.6492 0.0000 20366.6003 0.0000 27516.6749 0.0000 27516.6749 27516.6749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00497688 DU 0 427.952 DUDX -19266.8 -19266.8 190551 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 1596.5197 2152.8160 3159.6816 202.3690 -36.2418 -369.0721 0.0000 20378.3194 0.0000 27084.3920 0.0000 27084.3920 27084.3920 0.0000 LINE MINIMIZER BRACKET: DX 0.000497688 0.00447919 DU -4.33042 432.283 DUDX -19266.8 1866.56 190551 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 1596.5788 2152.7517 3159.4777 202.3355 -36.2408 -369.0041 0.0000 20378.4529 0.0000 27084.3517 0.0000 27084.3517 27084.3517 0.0000 LINE MINIMIZER BRACKET: DX 0.000447919 4.97688e-05 DU -4.37069 0.0402722 DUDX -19266.8 -247.108 1866.56 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 1596.5695 2152.7584 3159.4996 202.3392 -36.2409 -369.0121 0.0000 20378.4373 0.0000 27084.3510 0.0000 27084.3510 27084.3510 0.0000 LINE MINIMIZER BRACKET: DX 5.82141e-06 4.39474e-05 DU -0.000678035 0.0409503 DUDX -247.108 0.125621 1866.56 LINE MINIMIZER REDUCING GRADIENT FROM 16936.6 TO 16.9366 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 1701.5935 2207.1741 3395.8665 226.7640 -36.4355 -382.1250 0.0000 20368.0186 0.0000 27480.8563 0.0000 27480.8563 27480.8563 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00478472 DU 0 396.505 DUDX -16936.6 -16936.6 181036 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 1597.1465 2151.9360 3159.2725 202.4123 -36.2603 -370.8023 0.0000 20377.3539 0.0000 27081.0585 0.0000 27081.0585 27081.0585 0.0000 LINE MINIMIZER BRACKET: DX 0.000478472 0.00430625 DU -3.29253 399.798 DUDX -16936.6 3173.07 181036 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 1596.9095 2151.9735 3158.9503 202.3654 -36.2572 -370.5270 0.0000 20377.5242 0.0000 27080.9387 0.0000 27080.9387 27080.9387 0.0000 LINE MINIMIZER BRACKET: DX 0.000402971 7.55004e-05 DU -3.41236 0.119826 DUDX -16936.6 0.307311 3173.07 LINE MINIMIZER REDUCING GRADIENT FROM 18760 TO 18.76 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 1687.0642 2221.6088 3362.9009 226.8572 -36.6536 -375.2149 0.0000 20373.7742 0.0000 27460.3369 0.0000 27460.3369 27460.3369 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00493693 DU 0 379.398 DUDX -18760 -18760 171229 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 1595.9990 2150.6766 3158.3855 202.4197 -36.2972 -371.8330 0.0000 20377.0917 0.0000 27076.4424 0.0000 27076.4424 27076.4424 0.0000 LINE MINIMIZER BRACKET: DX 0.000493693 0.00444324 DU -4.49628 383.894 DUDX -18760 536.782 171229 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 1595.9917 2150.7237 3158.2276 202.3901 -36.2932 -371.7108 0.0000 20377.1344 0.0000 27076.4634 0.0000 27076.4634 27076.4634 0.0000 LINE MINIMIZER BRACKET: DX 4.93693e-05 0.00444324 DU -0.021035 383.894 DUDX -1390.68 536.782 171229 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 1595.9948 2150.6879 3158.3367 202.4109 -36.2961 -371.7991 0.0000 20377.1036 0.0000 27076.4386 0.0000 27076.4386 27076.4386 0.0000 LINE MINIMIZER BRACKET: DX 3.56079e-05 1.37614e-05 DU -0.0247844 0.00374935 DUDX -1390.68 -0.434281 536.782 LINE MINIMIZER REDUCING GRADIENT FROM 23116.9 TO 23.1169 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 1643.0662 2181.2372 3263.3248 209.5078 -36.6066 -376.6794 0.0000 20379.9117 0.0000 27263.7617 0.0000 27263.7617 27263.7617 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00305106 DU 0 187.323 DUDX -23116.9 -23116.9 146373 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 1595.3263 2149.2722 3157.2955 201.7745 -36.3388 -373.1923 0.0000 20377.4350 0.0000 27071.5724 0.0000 27071.5724 27071.5724 0.0000 LDB: ============= START OF LOAD BALANCING ============== 9.33616 LDB: ============== END OF LOAD BALANCING =============== 9.33619 LDB: =============== DONE WITH MIGRATION ================ 9.3363 LINE MINIMIZER BRACKET: DX 0.000417279 0.00263378 DU -4.86626 192.189 DUDX -23116.9 -179.382 146373 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 0.0226714 s/step 0.2624 days/ns 81.3047 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 1596.0625 2149.2930 3159.1163 201.6347 -36.3657 -373.9528 0.0000 20377.6526 0.0000 27073.4406 0.0000 27073.4406 27073.4406 0.0000 LINE MINIMIZER BRACKET: DX 0.000417279 0.000263378 DU -4.86626 1.86824 DUDX -23116.9 -179.382 14374.8 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 1595.3596 2149.2424 3157.3909 201.7514 -36.3415 -373.2725 0.0000 20377.4564 0.0000 27071.5868 0.0000 27071.5868 27071.5868 0.0000 LINE MINIMIZER BRACKET: DX 0.000417279 2.63378e-05 DU -4.86626 0.0143738 DUDX -23116.9 -179.382 1273.74 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 1595.3300 2149.2681 3157.3063 201.7715 -36.3391 -373.2023 0.0000 20377.4376 0.0000 27071.5721 0.0000 27071.5721 27071.5721 0.0000 LINE MINIMIZER BRACKET: DX 3.25771e-06 2.30801e-05 DU -0.000301063 0.0146748 DUDX -179.382 0.322895 1273.74 LINE MINIMIZER REDUCING GRADIENT FROM 24897.1 TO 24.8971 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 1641.6220 2161.9984 3271.1428 206.6844 -36.5185 -388.3893 0.0000 20380.5691 0.0000 27237.1089 0.0000 27237.1089 27237.1089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00262698 DU 0 165.537 DUDX -24897.1 -24897.1 150907 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 1595.8257 2146.5026 3158.3929 200.7763 -36.3649 -376.0250 0.0000 20377.8298 0.0000 27066.9375 0.0000 27066.9375 27066.9375 0.0000 LINE MINIMIZER BRACKET: DX 0.000371989 0.00225499 DU -4.63459 170.171 DUDX -24897.1 -15.858 150907 LINE MINIMIZER REDUCING GRADIENT FROM 22880.7 TO 22.8807 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 1628.4338 2169.0587 3224.4034 209.0716 -36.4625 -381.2015 0.0000 20377.0210 0.0000 27190.3246 0.0000 27190.3246 27190.3246 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00259597 DU 0 123.387 DUDX -22880.7 -22880.7 118910 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 1594.8206 2146.0840 3156.5439 200.8360 -36.3811 -377.4886 0.0000 20377.6461 0.0000 27062.0609 0.0000 27062.0609 27062.0609 0.0000 LINE MINIMIZER BRACKET: DX 0.000421792 0.00217417 DU -4.87659 128.264 DUDX -22880.7 -219.35 118910 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 1595.2586 2146.4879 3157.4611 201.0593 -36.3894 -378.1486 0.0000 20377.5593 0.0000 27063.2881 0.0000 27063.2881 27063.2881 0.0000 LINE MINIMIZER BRACKET: DX 0.000421792 0.000217417 DU -4.87659 1.22723 DUDX -22880.7 -219.35 11514.2 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 1594.8352 2146.1054 3156.5781 200.8524 -36.3820 -377.5575 0.0000 20377.6372 0.0000 27062.0689 0.0000 27062.0689 27062.0689 0.0000 LINE MINIMIZER BRACKET: DX 0.000421792 2.17417e-05 DU -4.87659 0.00794794 DUDX -22880.7 -219.35 952.473 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 1594.8229 2146.0877 3156.5494 200.8389 -36.3813 -377.5016 0.0000 20377.6444 0.0000 27062.0604 0.0000 27062.0604 27062.0604 0.0000 LINE MINIMIZER BRACKET: DX 4.07673e-06 1.7665e-05 DU -0.000477963 0.00842591 DUDX -219.35 0.348546 952.473 LINE MINIMIZER REDUCING GRADIENT FROM 27148.9 TO 27.1489 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 1614.4456 2159.2372 3218.5577 206.2395 -36.4313 -377.9498 0.0000 20372.1375 0.0000 27156.2363 0.0000 27156.2363 27156.2363 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197771 DU 0 94.1759 DUDX -27148.9 -27148.9 121622 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 1593.8161 2144.9331 3155.7602 200.6113 -36.3907 -378.1128 0.0000 20376.5933 0.0000 27057.2105 0.0000 27057.2105 27057.2105 0.0000 LINE MINIMIZER BRACKET: DX 0.000359062 0.00161864 DU -4.84998 99.0259 DUDX -27148.9 129.891 121622 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 1593.8255 2144.9779 3155.5959 200.6100 -36.3898 -378.0623 0.0000 20376.6975 0.0000 27057.2548 0.0000 27057.2548 27057.2548 0.0000 LINE MINIMIZER BRACKET: DX 3.59062e-05 0.00161864 DU -0.0443071 99.0259 DUDX -2596.45 129.891 121622 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 1593.8161 2144.9369 3155.7413 200.6109 -36.3906 -378.1079 0.0000 20376.6037 0.0000 27057.2105 0.0000 27057.2105 27057.2105 0.0000 LINE MINIMIZER BRACKET: DX 3.59062e-06 0.00161864 DU -1.44228e-05 99.0259 DUDX -142.719 129.891 121622 LINE MINIMIZER REDUCING GRADIENT FROM 24578.1 TO 24.5781 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 1615.9826 2154.1625 3189.9042 201.1735 -36.3740 -378.6750 0.0000 20367.7983 0.0000 27113.9720 0.0000 27113.9720 27113.9720 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202882 DU 0 56.7615 DUDX -24578.1 -24578.1 80389.7 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 1593.4997 2143.4376 3155.4711 199.6983 -36.3872 -378.8114 0.0000 20374.4856 0.0000 27051.3938 0.0000 27051.3938 27051.3938 0.0000 LINE MINIMIZER BRACKET: DX 0.000474397 0.00155442 DU -5.81671 62.5783 DUDX -24578.1 46.3283 80389.7 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 1593.3800 2143.4872 3155.2702 199.7609 -36.3876 -378.7567 0.0000 20374.6958 0.0000 27051.4498 0.0000 27051.4498 27051.4498 0.0000 LINE MINIMIZER BRACKET: DX 4.74397e-05 0.00155442 DU -0.0560694 62.5783 DUDX -2413.81 46.3283 80389.7 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 1593.4862 2143.4416 3155.4487 199.7043 -36.3873 -378.8061 0.0000 20374.5066 0.0000 27051.3941 0.0000 27051.3941 27051.3941 0.0000 LINE MINIMIZER BRACKET: DX 4.74397e-06 0.00155442 DU -0.000337892 62.5783 DUDX -199.663 46.3283 80389.7 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 1593.4970 2143.4384 3155.4667 199.6995 -36.3872 -378.8103 0.0000 20374.4898 0.0000 27051.3937 0.0000 27051.3937 27051.3937 0.0000 LINE MINIMIZER BRACKET: DX 3.80916e-06 9.34805e-07 DU -0.000370279 3.2387e-05 DUDX -199.663 -2.14435 46.3283 LINE MINIMIZER REDUCING GRADIENT FROM 24027.1 TO 24.0271 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 1607.9246 2144.5549 3206.1789 204.5658 -36.3640 -366.1939 0.0000 20364.1923 0.0000 27124.8585 0.0000 27124.8585 27124.8585 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00201314 DU 0 73.4648 DUDX -24027.1 -24027.1 97868.9 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 1592.3143 2140.7256 3154.5883 199.7245 -36.3830 -376.8296 0.0000 20372.3885 0.0000 27046.5288 0.0000 27046.5288 27046.5288 0.0000 LINE MINIMIZER BRACKET: DX 0.00039962 0.00161352 DU -4.86496 78.3298 DUDX -24027.1 -277.071 97868.9 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 1592.4044 2140.0429 3155.7392 199.8659 -36.3812 -375.9563 0.0000 20371.5481 0.0000 27047.2630 0.0000 27047.2630 27047.2630 0.0000 LINE MINIMIZER BRACKET: DX 0.00039962 0.000161352 DU -4.86496 0.734287 DUDX -24027.1 -277.071 9385.83 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 1592.3086 2140.6466 3154.6642 199.7353 -36.3828 -376.7441 0.0000 20372.3042 0.0000 27046.5320 0.0000 27046.5320 27046.5320 0.0000 LINE MINIMIZER BRACKET: DX 0.00039962 1.61352e-05 DU -4.86496 0.00327536 DUDX -24027.1 -277.071 687.366 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 1592.3123 2140.7026 3154.6093 199.7275 -36.3829 -376.8049 0.0000 20372.3642 0.0000 27046.5281 0.0000 27046.5281 27046.5281 0.0000 LINE MINIMIZER BRACKET: DX 4.65623e-06 1.1479e-05 DU -0.00068221 0.00395757 DUDX -277.071 1.19934 687.366 LINE MINIMIZER REDUCING GRADIENT FROM 27180.1 TO 27.1801 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 1607.1915 2137.9927 3183.5107 202.9380 -36.4177 -365.5065 0.0000 20362.4997 0.0000 27092.2084 0.0000 27092.2084 27092.2084 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170464 DU 0 45.6803 DUDX -27180.1 -27180.1 80825.2 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 1591.9555 2136.5792 3153.6621 199.5537 -36.3921 -374.4801 0.0000 20369.8175 0.0000 27040.6958 0.0000 27040.6958 27040.6958 0.0000 LINE MINIMIZER BRACKET: DX 0.00042918 0.00127546 DU -5.83224 51.5125 DUDX -27180.1 -4.44077 80825.2 LINE MINIMIZER REDUCING GRADIENT FROM 25210.7 TO 25.2107 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 1617.7382 2136.3978 3192.3673 200.7439 -36.4329 -373.6945 0.0000 20359.6885 0.0000 27096.8083 0.0000 27096.8083 27096.8083 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0018218 DU 0 56.1124 DUDX -25210.7 -25210.7 86439.1 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 1593.3944 2133.5569 3153.4726 198.8380 -36.4017 -374.7853 0.0000 20367.4768 0.0000 27035.5517 0.0000 27035.5517 27035.5517 0.0000 LINE MINIMIZER BRACKET: DX 0.000409997 0.0014118 DU -5.14414 61.2566 DUDX -25210.7 103.026 86439.1 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 1593.1368 2133.7814 3153.2562 198.8837 -36.4007 -374.7674 0.0000 20367.7093 0.0000 27035.5992 0.0000 27035.5992 27035.5992 0.0000 LINE MINIMIZER BRACKET: DX 4.09997e-05 0.0014118 DU -0.0475498 61.2566 DUDX -2424.38 103.026 86439.1 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 1593.3675 2133.5786 3153.4486 198.8423 -36.4016 -374.7837 0.0000 20367.5001 0.0000 27035.5518 0.0000 27035.5518 27035.5518 0.0000 LINE MINIMIZER BRACKET: DX 4.09997e-06 0.0014118 DU -8.73108e-05 61.2566 DUDX -149.672 103.026 86439.1 LINE MINIMIZER REDUCING GRADIENT FROM 22778.6 TO 22.7786 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 1620.8293 2142.8841 3203.5971 202.5712 -36.4152 -370.5473 0.0000 20355.5944 0.0000 27118.5136 0.0000 27118.5136 27118.5136 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020322 DU 0 82.9618 DUDX -22778.6 -22778.6 104409 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 1593.7962 2132.6359 3152.0729 198.4175 -36.4044 -374.4269 0.0000 20365.3110 0.0000 27031.4024 0.0000 27031.4024 27031.4024 0.0000 LINE MINIMIZER BRACKET: DX 0.000363907 0.00166829 DU -4.14939 87.1112 DUDX -22778.6 -18.5713 104409 LINE MINIMIZER REDUCING GRADIENT FROM 20239.9 TO 20.2399 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 1617.6871 2140.4607 3177.0155 206.1529 -36.4634 -369.4812 0.0000 20348.7179 0.0000 27084.0895 0.0000 27084.0895 27084.0895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00229807 DU 0 52.6871 DUDX -20239.9 -20239.9 65806.1 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 1593.7606 2131.7071 3150.0154 199.2614 -36.4189 -373.6985 0.0000 20361.3464 0.0000 27025.9736 0.0000 27025.9736 27025.9736 0.0000 LINE MINIMIZER BRACKET: DX 0.000538758 0.00175931 DU -5.42882 58.1159 DUDX -20239.9 76.5188 65806.1 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 1593.6086 2131.7240 3150.0012 199.1501 -36.4174 -373.7832 0.0000 20361.7408 0.0000 27026.0241 0.0000 27026.0241 27026.0241 0.0000 LINE MINIMIZER BRACKET: DX 5.38758e-05 0.00175931 DU -0.0505023 58.1159 DUDX -1952.2 76.5188 65806.1 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 1593.7439 2131.7080 3150.0118 199.2500 -36.4187 -373.7071 0.0000 20361.3858 0.0000 27025.9737 0.0000 27025.9737 27025.9737 0.0000 LINE MINIMIZER BRACKET: DX 5.38758e-06 0.00175931 DU -0.000121993 58.1159 DUDX -126.321 76.5188 65806.1 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 1593.7541 2131.7074 3150.0140 199.2570 -36.4188 -373.7018 0.0000 20361.3617 0.0000 27025.9735 0.0000 27025.9735 27025.9735 0.0000 LINE MINIMIZER BRACKET: DX 3.30891e-06 2.07867e-06 DU -0.000189804 6.78115e-05 DUDX -126.321 -1.74107 76.5188 LINE MINIMIZER REDUCING GRADIENT FROM 27128.5 TO 27.1285 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 1604.5195 2138.2583 3175.3862 201.9795 -36.5165 -372.0019 0.0000 20341.8411 0.0000 27053.4661 0.0000 27053.4661 27053.4661 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160812 DU 0 27.4926 DUDX -27128.5 -27128.5 61092.4 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 1593.8730 2131.7001 3149.2332 199.2838 -36.4495 -373.6217 0.0000 20355.2913 0.0000 27019.3102 0.0000 27019.3102 27019.3102 0.0000 LINE MINIMIZER BRACKET: DX 0.000493232 0.00111489 DU -6.66335 34.156 DUDX -27128.5 88.0536 61092.4 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 1593.7344 2131.6206 3148.9676 199.2487 -36.4465 -373.6472 0.0000 20355.8951 0.0000 27019.3727 0.0000 27019.3727 27019.3727 0.0000 LINE MINIMIZER BRACKET: DX 4.93232e-05 0.00111489 DU -0.0625813 34.156 DUDX -2626.4 88.0536 61092.4 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 1593.8578 2131.6914 3149.2032 199.2799 -36.4492 -373.6244 0.0000 20355.3517 0.0000 27019.3104 0.0000 27019.3104 27019.3104 0.0000 LINE MINIMIZER BRACKET: DX 4.93232e-06 0.00111489 DU -0.000260153 34.156 DUDX -183.286 88.0536 61092.4 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 1593.8682 2131.6974 3149.2237 199.2826 -36.4494 -373.6225 0.0000 20355.3102 0.0000 27019.3101 0.0000 27019.3101 27019.3101 0.0000 LINE MINIMIZER BRACKET: DX 3.39001e-06 1.54231e-06 DU -0.00029656 3.64068e-05 DUDX -183.286 3.20985 88.0536 LINE MINIMIZER REDUCING GRADIENT FROM 50543 TO 50.543 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 1596.0343 2130.6451 3179.0244 199.8966 -36.5248 -367.8062 0.0000 20334.6121 0.0000 27035.8815 0.0000 27035.8815 27035.8815 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103057 DU 0 16.5714 DUDX -50543 -50543 81965.6 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 1592.3026 2129.4185 3150.2676 198.4413 -36.4788 -371.8416 0.0000 20347.3689 0.0000 27009.4785 0.0000 27009.4785 27009.4785 0.0000 LINE MINIMIZER BRACKET: DX 0.000390918 0.000639653 DU -9.83163 26.403 DUDX -50543 204.219 81965.6 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 1592.3280 2129.5432 3149.5929 198.4662 -36.4759 -372.0430 0.0000 20348.1580 0.0000 27009.5694 0.0000 27009.5694 27009.5694 0.0000 LINE MINIMIZER BRACKET: DX 3.90918e-05 0.000639653 DU -0.0908672 26.403 DUDX -4856.8 204.219 81965.6 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 1592.3038 2129.4299 3150.1945 198.4432 -36.4785 -371.8620 0.0000 20347.4477 0.0000 27009.4786 0.0000 27009.4786 27009.4786 0.0000 LINE MINIMIZER BRACKET: DX 3.90918e-06 0.000639653 DU -0.000132817 26.403 DUDX -301.67 204.219 81965.6 LINE MINIMIZER REDUCING GRADIENT FROM 53823.6 TO 53.8236 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 1597.0140 2133.1972 3160.0883 199.0567 -36.5257 -366.6959 0.0000 20327.4961 0.0000 27013.6306 0.0000 27013.6306 27013.6306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968444 DU 0 4.15201 DUDX -53823.6 -53823.6 62824.8 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 1591.3177 2129.3555 3146.9524 198.0205 -36.5013 -369.8964 0.0000 20338.1119 0.0000 26997.3602 0.0000 26997.3602 26997.3602 0.0000 LINE MINIMIZER BRACKET: DX 0.000448497 0.000519947 DU -12.1184 16.2704 DUDX -53823.6 -117.044 62824.8 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 1591.5568 2129.5500 3147.4449 198.0501 -36.5038 -369.6211 0.0000 20337.0401 0.0000 26997.5169 0.0000 26997.5169 26997.5169 0.0000 LINE MINIMIZER BRACKET: DX 0.000448497 5.19947e-05 DU -12.1184 0.156672 DUDX -53823.6 -117.044 6145.74 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 1591.3383 2129.3731 3146.9935 198.0227 -36.5015 -369.8693 0.0000 20338.0046 0.0000 26997.3612 0.0000 26997.3612 26997.3612 0.0000 LINE MINIMIZER BRACKET: DX 0.000448497 5.19947e-06 DU -12.1184 0.00100736 DUDX -53823.6 -117.044 508.92 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 1591.3215 2129.3588 3146.9600 198.0209 -36.5013 -369.8913 0.0000 20338.0916 0.0000 26997.3601 0.0000 26997.3601 26997.3601 0.0000 LINE MINIMIZER BRACKET: DX 9.79068e-07 4.2204e-06 DU -0.00010165 0.00110901 DUDX -117.044 0.821224 508.92 LINE MINIMIZER REDUCING GRADIENT FROM 55632.8 TO 55.6328 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 1605.5456 2130.6530 3163.9120 200.5935 -36.5384 -377.5455 0.0000 20321.3932 0.0000 27008.0134 0.0000 27008.0134 27008.0134 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000928139 DU 0 10.6533 DUDX -55632.8 -55632.8 78140.2 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 1594.5124 2128.2741 3144.6505 198.1627 -36.5175 -373.4609 0.0000 20331.0738 0.0000 26986.6950 0.0000 26986.6950 26986.6950 0.0000 LINE MINIMIZER BRACKET: DX 0.000384699 0.00054344 DU -10.6651 21.3183 DUDX -55632.8 133.071 78140.2 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 1594.0217 2128.2795 3144.2817 198.0895 -36.5160 -373.1290 0.0000 20331.7695 0.0000 26986.7969 0.0000 26986.7969 26986.7969 0.0000 LINE MINIMIZER BRACKET: DX 3.84699e-05 0.00054344 DU -0.101814 21.3183 DUDX -5427.48 133.071 78140.2 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 1594.4616 2128.2736 3144.6076 198.1548 -36.5174 -373.4279 0.0000 20331.1433 0.0000 26986.6956 0.0000 26986.6956 26986.6956 0.0000 LINE MINIMIZER BRACKET: DX 3.84699e-06 0.00054344 DU -0.000579893 21.3183 DUDX -422.79 133.071 78140.2 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 1594.5005 2128.2739 3144.6403 198.1608 -36.5175 -373.4532 0.0000 20331.0901 0.0000 26986.6950 0.0000 26986.6950 26986.6950 0.0000 LINE MINIMIZER BRACKET: DX 2.94511e-06 9.01874e-07 DU -0.000592375 1.2482e-05 DUDX -422.79 2.76086 133.071 LINE MINIMIZER REDUCING GRADIENT FROM 51868.1 TO 51.8681 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 1599.1419 2132.0578 3155.8674 200.0399 -36.5651 -379.2151 0.0000 20320.0288 0.0000 26991.3554 0.0000 26991.3554 26991.3554 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968565 DU 0 4.6604 DUDX -51868.1 -51868.1 61137.1 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 1593.9196 2128.4223 3141.6536 198.2990 -36.5401 -376.4483 0.0000 20325.9332 0.0000 26975.2394 0.0000 26975.2394 26975.2394 0.0000 LINE MINIMIZER BRACKET: DX 0.000443171 0.000525394 DU -11.4556 16.116 DUDX -51868.1 107.871 61137.1 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 1593.7729 2128.2875 3141.3308 198.2302 -36.5379 -376.1758 0.0000 20326.4416 0.0000 26975.3493 0.0000 26975.3493 26975.3493 0.0000 LINE MINIMIZER BRACKET: DX 4.43171e-05 0.000525394 DU -0.109927 16.116 DUDX -5068.94 107.871 61137.1 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 1593.9029 2128.4076 3141.6152 198.2916 -36.5399 -376.4214 0.0000 20325.9840 0.0000 26975.2401 0.0000 26975.2401 26975.2401 0.0000 LINE MINIMIZER BRACKET: DX 4.43171e-06 0.000525394 DU -0.000700296 16.116 DUDX -409.505 107.871 61137.1 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 1593.9162 2128.4193 3141.6457 198.2975 -36.5400 -376.4429 0.0000 20325.9435 0.0000 26975.2393 0.0000 26975.2393 26975.2393 0.0000 LINE MINIMIZER BRACKET: DX 3.53274e-06 8.98966e-07 DU -0.00075127 5.09739e-05 DUDX -409.505 2.92742 107.871 LINE MINIMIZER REDUCING GRADIENT FROM 63522.7 TO 63.5227 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 1595.8904 2126.3074 3154.7598 197.6125 -36.5654 -381.0980 0.0000 20319.3179 0.0000 26976.2247 0.0000 26976.2247 26976.2247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000776475 DU 0 0.985346 DUDX -63522.7 -63522.7 65283.1 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 1592.4746 2125.7589 3140.7248 197.2769 -36.5533 -379.0801 0.0000 20322.6049 0.0000 26963.2067 0.0000 26963.2067 26963.2067 0.0000 LINE MINIMIZER BRACKET: DX 0.000380634 0.000395842 DU -12.0326 13.0179 DUDX -63522.7 203.269 65283.1 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 1592.4110 2125.8848 3140.1725 197.3194 -36.5520 -378.8468 0.0000 20322.9308 0.0000 26963.3196 0.0000 26963.3196 26963.3196 0.0000 LINE MINIMIZER BRACKET: DX 3.80634e-05 0.000395842 DU -0.112857 13.0179 DUDX -6136.56 203.269 65283.1 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 1592.4662 2125.7701 3140.6632 197.2806 -36.5532 -379.0570 0.0000 20322.6374 0.0000 26963.2072 0.0000 26963.2072 26963.2072 0.0000 LINE MINIMIZER BRACKET: DX 3.80634e-06 0.000395842 DU -0.0004315 13.0179 DUDX -430.222 203.269 65283.1 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 1592.4718 2125.7625 3140.7048 197.2781 -36.5533 -379.0727 0.0000 20322.6153 0.0000 26963.2066 0.0000 26963.2066 26963.2066 0.0000 LINE MINIMIZER BRACKET: DX 2.58456e-06 1.22178e-06 DU -0.000581509 0.000150009 DUDX -430.222 -0.0600251 203.269 LINE MINIMIZER REDUCING GRADIENT FROM 53442.7 TO 53.4427 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 1595.9890 2121.7121 3152.1664 196.6612 -36.5564 -386.5076 0.0000 20320.5934 0.0000 26964.0581 0.0000 26964.0581 26964.0581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000934257 DU 0 0.851455 DUDX -53442.7 -53442.7 55376.1 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 1591.5262 2122.1604 3139.0619 196.2963 -36.5558 -383.0934 0.0000 20321.5241 0.0000 26950.9197 0.0000 26950.9197 26950.9197 0.0000 LINE MINIMIZER BRACKET: DX 0.000459296 0.000474961 DU -12.2869 13.1384 DUDX -53442.7 -17.9662 55376.1 LINE MINIMIZER REDUCING GRADIENT FROM 58929 TO 58.929 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 1591.6650 2111.8698 3158.2668 195.9007 -36.5800 -383.4159 0.0000 20321.6976 0.0000 26959.4041 0.0000 26959.4041 26959.4041 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00085418 DU 0 8.4844 DUDX -58929 -58929 78436.1 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 1588.8990 2116.2260 3138.4158 195.3294 -36.5670 -383.6337 0.0000 20321.4989 0.0000 26940.1685 0.0000 26940.1685 26940.1685 0.0000 LINE MINIMIZER BRACKET: DX 0.000365485 0.000488694 DU -10.7512 19.2356 DUDX -58929 93.837 78436.1 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 1588.9813 2116.7168 3137.8797 195.3725 -36.5660 -383.6064 0.0000 20321.4948 0.0000 26940.2729 0.0000 26940.2729 26940.2729 0.0000 LINE MINIMIZER BRACKET: DX 3.65485e-05 0.000488694 DU -0.104394 19.2356 DUDX -5803.46 93.837 78436.1 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 1588.9054 2116.2741 3138.3562 195.3332 -36.5669 -383.6312 0.0000 20321.4985 0.0000 26940.1692 0.0000 26940.1692 26940.1692 0.0000 LINE MINIMIZER BRACKET: DX 3.65485e-06 0.000488694 DU -0.000773554 19.2356 DUDX -495.753 93.837 78436.1 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 1588.9000 2116.2334 3138.4065 195.3299 -36.5670 -383.6333 0.0000 20321.4989 0.0000 26940.1684 0.0000 26940.1684 26940.1684 0.0000 LINE MINIMIZER BRACKET: DX 3.09352e-06 5.61332e-07 DU -0.000793588 2.00344e-05 DUDX -495.753 3.28658 93.837 LINE MINIMIZER REDUCING GRADIENT FROM 57672.9 TO 57.6729 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 1590.4864 2108.1725 3143.1286 194.4596 -36.6306 -384.7208 0.0000 20322.5849 0.0000 26937.4806 0.0000 26937.4806 26937.4806 0.0000 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 1609.6464 2112.3286 3202.0478 198.8420 -36.6869 -382.8233 0.0000 20324.4899 0.0000 27027.8447 0.0000 27027.8447 27027.8447 0.0000 LINE MINIMIZER BRACKET: DX 0.000845998 0.000845998 DU -2.68787 90.3641 DUDX -57672.9 51569.5 162331 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 1587.5682 2110.4527 3134.1864 194.2149 -36.6016 -384.5660 0.0000 20321.9745 0.0000 26927.2291 0.0000 26927.2291 26927.2291 0.0000 LINE MINIMIZER BRACKET: DX 0.000447547 0.000398451 DU -12.9393 10.2514 DUDX -57672.9 -65.0606 51569.5 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 1587.6859 2110.1031 3134.5408 194.1869 -36.6046 -384.6105 0.0000 20322.0275 0.0000 26927.3292 0.0000 26927.3292 26927.3292 0.0000 LINE MINIMIZER BRACKET: DX 0.000447547 3.98451e-05 DU -12.9393 0.100059 DUDX -57672.9 -65.0606 5086.07 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 1587.5783 2110.4165 3134.2164 194.2116 -36.6019 -384.5707 0.0000 20321.9797 0.0000 26927.2300 0.0000 26927.2300 26927.2300 0.0000 LINE MINIMIZER BRACKET: DX 0.000447547 3.98451e-06 DU -12.9393 0.000817565 DUDX -57672.9 -65.0606 449.922 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 1587.5694 2110.4483 3134.1899 194.2145 -36.6016 -384.5665 0.0000 20321.9751 0.0000 26927.2292 0.0000 26927.2292 26927.2292 0.0000 LINE MINIMIZER BRACKET: DX 0.000447547 4.79625e-07 DU -12.9393 2.12212e-05 DUDX -57672.9 -65.0606 -3.07191 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 1587.5682 2110.4527 3134.1864 194.2149 -36.6016 -384.5660 0.0000 20321.9745 0.0000 26927.2291 0.0000 26927.2291 26927.2291 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 60750.4 TO 60.7504 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 1599.2836 2099.1301 3141.8630 192.8788 -36.6703 -396.4149 0.0000 20322.2654 0.0000 26922.3356 0.0000 26922.3356 26922.3356 0.0000 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 1629.3376 2100.2238 3194.4711 196.4044 -36.7320 -404.9464 0.0000 20323.3331 0.0000 27002.0916 0.0000 27002.0916 27002.0916 0.0000 LINE MINIMIZER BRACKET: DX 0.000784361 0.000784361 DU -4.89352 79.7559 DUDX -60750.4 47996.1 155064 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 1591.8633 2102.6160 3132.8032 192.8645 -36.6408 -391.5663 0.0000 20322.0431 0.0000 26913.9830 0.0000 26913.9830 26913.9830 0.0000 LINE MINIMIZER BRACKET: DX 0.000437295 0.000347067 DU -13.2462 8.35264 DUDX -60750.4 83.0169 47996.1 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 1591.1808 2103.2270 3132.2951 192.9307 -36.6370 -390.9105 0.0000 20322.0256 0.0000 26914.1118 0.0000 26914.1118 26914.1118 0.0000 LINE MINIMIZER BRACKET: DX 4.37295e-05 0.000347067 DU -0.128791 8.35264 DUDX -5977.41 83.0169 47996.1 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 1591.7925 2102.6753 3132.7459 192.8704 -36.6404 -391.5012 0.0000 20322.0412 0.0000 26913.9839 0.0000 26913.9839 26913.9839 0.0000 LINE MINIMIZER BRACKET: DX 4.37295e-06 0.000347067 DU -0.000920812 8.35264 DUDX -522.792 83.0169 47996.1 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 1591.8533 2102.6243 3132.7950 192.8653 -36.6407 -391.5571 0.0000 20322.0428 0.0000 26913.9830 0.0000 26913.9830 26913.9830 0.0000 LINE MINIMIZER BRACKET: DX 3.75468e-06 6.18264e-07 DU -0.000957734 3.69221e-05 DUDX -522.792 -2.632 83.0169 LINE MINIMIZER REDUCING GRADIENT FROM 56838.9 TO 56.8389 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 1593.7575 2100.3535 3148.7372 192.1931 -36.7188 -397.1642 0.0000 20320.8596 0.0000 26922.0179 0.0000 26922.0179 26922.0179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00082131 DU 0 8.03496 DUDX -56838.9 -56838.9 76461.2 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 1590.4484 2100.2118 3131.0479 191.8525 -36.6749 -394.3066 0.0000 20321.4433 0.0000 26904.0225 0.0000 26904.0225 26904.0225 0.0000 LINE MINIMIZER BRACKET: DX 0.000350352 0.000470957 DU -9.96046 17.9954 DUDX -56838.9 -4.94953 76461.2 LINE MINIMIZER REDUCING GRADIENT FROM 50274.6 TO 50.2746 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 1592.1657 2095.1977 3148.1043 193.9605 -36.7761 -401.3751 0.0000 20318.4824 0.0000 26909.7594 0.0000 26909.7594 26909.7594 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000913206 DU 0 5.73686 DUDX -50274.6 -50274.6 62623.7 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 1588.5224 2096.5013 3131.2789 192.0410 -36.7206 -397.8257 0.0000 20320.0296 0.0000 26893.8267 0.0000 26893.8267 26893.8267 0.0000 LINE MINIMIZER BRACKET: DX 0.000405885 0.000507321 DU -10.1958 15.9326 DUDX -50274.6 50.2157 62623.7 LINE MINIMIZER REDUCING GRADIENT FROM 47025 TO 47.025 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 1599.9916 2099.0466 3139.0074 193.1013 -36.8342 -412.8533 0.0000 20317.7048 0.0000 26899.1643 0.0000 26899.1643 26899.1643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000962991 DU 0 5.33753 DUDX -47025 -47025 58162.9 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 1591.0880 2096.1073 3127.4820 191.8330 -36.7722 -404.9350 0.0000 20318.8901 0.0000 26883.6931 0.0000 26883.6931 26883.6931 0.0000 LINE MINIMIZER BRACKET: DX 0.000430727 0.000532264 DU -10.1336 15.4711 DUDX -47025 -7.10773 58162.9 LINE MINIMIZER REDUCING GRADIENT FROM 46057.7 TO 46.0577 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 1588.8826 2092.8481 3147.7656 189.1653 -36.8532 -409.5003 0.0000 20318.5540 0.0000 26890.8621 0.0000 26890.8621 26890.8621 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000978033 DU 0 7.169 DUDX -46057.7 -46057.7 60241.6 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 1588.2380 2093.2050 3128.0808 189.9266 -36.8080 -407.2727 0.0000 20318.6448 0.0000 26874.0145 0.0000 26874.0145 26874.0145 0.0000 LINE MINIMIZER BRACKET: DX 0.000421876 0.000556158 DU -9.67857 16.8476 DUDX -46057.7 133.466 60241.6 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 1588.3931 2093.3932 3127.4599 190.0656 -36.8044 -407.0638 0.0000 20318.6625 0.0000 26874.1060 0.0000 26874.1060 26874.1060 0.0000 LINE MINIMIZER BRACKET: DX 4.21876e-05 0.000556158 DU -0.0914257 16.8476 DUDX -4471.51 133.466 60241.6 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 1588.2522 2093.2228 3128.0131 189.9400 -36.8076 -407.2521 0.0000 20318.6465 0.0000 26874.0150 0.0000 26874.0150 26874.0150 0.0000 LINE MINIMIZER BRACKET: DX 4.21876e-06 0.000556158 DU -0.000428586 16.8476 DUDX -326.818 133.466 60241.6 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 1588.2420 2093.2101 3128.0615 189.9304 -36.8079 -407.2668 0.0000 20318.6452 0.0000 26874.0144 0.0000 26874.0144 26874.0144 0.0000 LINE MINIMIZER BRACKET: DX 3.02104e-06 1.19771e-06 DU -0.000547173 0.000118587 DUDX -326.818 2.79603 133.466 LINE MINIMIZER REDUCING GRADIENT FROM 57590.5 TO 57.5905 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 1586.9790 2088.0815 3134.8177 190.9682 -36.8833 -412.9489 0.0000 20320.9229 0.0000 26871.9370 0.0000 26871.9370 26871.9370 0.0000 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 1604.1746 2095.7258 3188.0590 196.6020 -36.9516 -415.4935 0.0000 20324.0680 0.0000 26956.1843 0.0000 26956.1843 26956.1843 0.0000 LINE MINIMIZER BRACKET: DX 0.000782785 0.000782785 DU -2.07739 84.2473 DUDX -57590.5 52423.9 162916 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 1585.2859 2088.9291 3125.8082 189.8979 -36.8483 -410.6267 0.0000 20319.7332 0.0000 26862.1793 0.0000 26862.1793 26862.1793 0.0000 LINE MINIMIZER BRACKET: DX 0.000410251 0.000372534 DU -11.8351 9.75772 DUDX -57590.5 -31.1376 52423.9 LINE MINIMIZER REDUCING GRADIENT FROM 48360.7 TO 48.3607 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 0.022999 s/step 0.266192 days/ns 81.4336 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 1595.5956 2078.1869 3141.3563 193.2842 -36.9279 -427.3488 0.0000 20324.4981 0.0000 26868.6445 0.0000 26868.6445 26868.6445 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00094259 DU 0 6.46518 DUDX -48360.7 -48360.7 61807.3 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 1587.5217 2082.7077 3124.9658 190.5495 -36.8839 -418.3529 0.0000 20321.7133 0.0000 26852.2211 0.0000 26852.2211 26852.2211 0.0000 LINE MINIMIZER BRACKET: DX 0.000412754 0.000529835 DU -9.95817 16.4233 DUDX -48360.7 78.5599 61807.3 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 1587.1388 2083.2236 3124.5100 190.4261 -36.8804 -417.6084 0.0000 20321.5078 0.0000 26852.3176 0.0000 26852.3176 26852.3176 0.0000 LINE MINIMIZER BRACKET: DX 4.12754e-05 0.000529835 DU -0.0964846 16.4233 DUDX -4755.62 78.5599 61807.3 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 1587.4818 2082.7582 3124.9148 190.5366 -36.8836 -418.2787 0.0000 20321.6927 0.0000 26852.2218 0.0000 26852.2218 26852.2218 0.0000 LINE MINIMIZER BRACKET: DX 4.12754e-06 0.000529835 DU -0.000671258 16.4233 DUDX -404.724 78.5599 61807.3 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 1587.5151 2082.7159 3124.9574 190.5474 -36.8839 -418.3408 0.0000 20321.7099 0.0000 26852.2211 0.0000 26852.2211 26852.2211 0.0000 LINE MINIMIZER BRACKET: DX 3.45533e-06 6.7221e-07 DU -0.000752723 8.14645e-05 DUDX -404.724 -0.145554 78.5599 LINE MINIMIZER REDUCING GRADIENT FROM 40548.5 TO 40.5485 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 1580.0871 2078.0235 3151.0754 193.3023 -36.9379 -417.5659 0.0000 20327.2997 0.0000 26875.2843 0.0000 26875.2843 26875.2843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114796 DU 0 23.0632 DUDX -40548.5 -40548.5 80869.9 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 1582.3644 2079.5124 3123.8094 190.6195 -36.9028 -418.4541 0.0000 20323.4760 0.0000 26844.4248 0.0000 26844.4248 26844.4248 0.0000 LINE MINIMIZER BRACKET: DX 0.000383814 0.000764149 DU -7.79623 30.8594 DUDX -40548.5 -43.939 80869.9 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 1581.6581 2079.0706 3124.7650 190.7353 -36.9064 -418.4323 0.0000 20323.8397 0.0000 26844.7300 0.0000 26844.7300 26844.7300 0.0000 LINE MINIMIZER BRACKET: DX 0.000383814 7.64149e-05 DU -7.79623 0.305175 DUDX -40548.5 -43.939 8032.31 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 1582.2890 2079.4653 3123.8873 190.6296 -36.9031 -418.4526 0.0000 20323.5121 0.0000 26844.4275 0.0000 26844.4275 26844.4275 0.0000 LINE MINIMIZER BRACKET: DX 0.000383814 7.64149e-06 DU -7.79623 0.00267791 DUDX -40548.5 -43.939 763.755 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 1582.3568 2079.5077 3123.8170 190.6205 -36.9028 -418.4540 0.0000 20323.4795 0.0000 26844.4247 0.0000 26844.4247 26844.4247 0.0000 LINE MINIMIZER BRACKET: DX 7.64149e-07 6.87734e-06 DU -9.48252e-05 0.00277274 DUDX -43.939 36.8305 763.755 LINE MINIMIZER REDUCING GRADIENT FROM 46476.5 TO 46.4765 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 1583.5762 2074.8448 3146.9649 191.8622 -36.9322 -426.6940 0.0000 20328.0030 0.0000 26861.6249 0.0000 26861.6249 26861.6249 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010258 DU 0 17.2001 DUDX -46476.5 -46476.5 79795.8 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 1579.6783 2075.6556 3123.8630 190.2470 -36.9145 -421.8907 0.0000 20325.0274 0.0000 26835.6660 0.0000 26835.6660 26835.6660 0.0000 LINE MINIMIZER BRACKET: DX 0.000376919 0.000648884 DU -8.75869 25.9588 DUDX -46476.5 30.889 79795.8 LINE MINIMIZER REDUCING GRADIENT FROM 34577.7 TO 34.5777 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 1601.9747 2077.3162 3145.8169 192.8277 -36.9465 -451.1172 0.0000 20328.1010 0.0000 26857.9729 0.0000 26857.9729 26857.9729 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137405 DU 0 22.3068 DUDX -34577.7 -34577.7 67248.6 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 1584.3677 2074.1429 3122.1238 190.1726 -36.9264 -432.2791 0.0000 20325.9608 0.0000 26827.5623 0.0000 26827.5623 26827.5623 0.0000 LINE MINIMIZER BRACKET: DX 0.00046752 0.000906527 DU -8.10371 30.4106 DUDX -34577.7 -60.5778 67248.6 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 1585.6215 2074.0979 3122.8835 190.2721 -36.9286 -434.2406 0.0000 20326.1551 0.0000 26827.8609 0.0000 26827.8609 26827.8609 0.0000 LINE MINIMIZER BRACKET: DX 0.00046752 9.06527e-05 DU -8.10371 0.298553 DUDX -34577.7 -60.5778 6648.43 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 1584.4880 2074.1348 3122.1837 190.1809 -36.9266 -432.4760 0.0000 20325.9801 0.0000 26827.5648 0.0000 26827.5648 26827.5648 0.0000 LINE MINIMIZER BRACKET: DX 0.00046752 9.06527e-06 DU -8.10371 0.00249036 DUDX -34577.7 -60.5778 610.167 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 1584.3797 2074.1420 3122.1297 190.1734 -36.9265 -432.2988 0.0000 20325.9627 0.0000 26827.5623 0.0000 26827.5623 26827.5623 0.0000 LINE MINIMIZER BRACKET: DX 9.06527e-07 8.15874e-06 DU -8.04066e-05 0.00257076 DUDX -60.5778 6.49487 610.167 LINE MINIMIZER REDUCING GRADIENT FROM 37181.7 TO 37.1817 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 1577.9672 2065.4363 3148.1730 197.1528 -36.9469 -425.4208 0.0000 20328.6704 0.0000 26855.0321 0.0000 26855.0321 26855.0321 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125129 DU 0 27.4699 DUDX -37181.7 -37181.7 80558.8 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 1579.2909 2069.4659 3120.7900 191.5075 -36.9339 -430.5575 0.0000 20326.7112 0.0000 26820.2742 0.0000 26820.2742 26820.2742 0.0000 LINE MINIMIZER BRACKET: DX 0.000393379 0.000857906 DU -7.28809 34.758 DUDX -37181.7 124.031 80558.8 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 1579.6737 2069.8536 3120.5269 191.3383 -36.9332 -430.7489 0.0000 20326.6322 0.0000 26820.3426 0.0000 26820.3426 26820.3426 0.0000 LINE MINIMIZER BRACKET: DX 3.93379e-05 0.000857906 DU -0.0684619 34.758 DUDX -3603.87 124.031 80558.8 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 1579.3279 2069.5038 3120.7598 191.4902 -36.9338 -430.5768 0.0000 20326.7033 0.0000 26820.2745 0.0000 26820.2745 26820.2745 0.0000 LINE MINIMIZER BRACKET: DX 3.93379e-06 0.000857906 DU -0.000301566 34.758 DUDX -248.696 124.031 80558.8 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 1579.3023 2069.4776 3120.7806 191.5022 -36.9338 -430.5635 0.0000 20326.7088 0.0000 26820.2741 0.0000 26820.2741 26820.2741 0.0000 LINE MINIMIZER BRACKET: DX 2.71821e-06 1.21558e-06 DU -0.000392654 9.10878e-05 DUDX -248.696 8.85681 124.031 LINE MINIMIZER REDUCING GRADIENT FROM 39449.1 TO 39.4491 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 1580.6048 2063.2924 3144.7643 190.4708 -36.9362 -431.3610 0.0000 20330.5957 0.0000 26841.4307 0.0000 26841.4307 26841.4307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115468 DU 0 21.1566 DUDX -39449.1 -39449.1 76379.4 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 1577.2034 2065.3722 3119.8379 190.2478 -36.9356 -431.1885 0.0000 20327.9318 0.0000 26812.4690 0.0000 26812.4690 26812.4690 0.0000 LINE MINIMIZER BRACKET: DX 0.000394234 0.000760445 DU -7.80505 28.9617 DUDX -39449.1 -95.6024 76379.4 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 1577.1004 2064.8184 3120.7421 190.1136 -36.9358 -431.2673 0.0000 20328.1802 0.0000 26812.7515 0.0000 26812.7515 26812.7515 0.0000 LINE MINIMIZER BRACKET: DX 0.000394234 7.60445e-05 DU -7.80505 0.282525 DUDX -39449.1 -95.6024 7525.07 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 1577.1887 2065.3134 3119.9125 190.2328 -36.9356 -431.1970 0.0000 20327.9564 0.0000 26812.4712 0.0000 26812.4712 26812.4712 0.0000 LINE MINIMIZER BRACKET: DX 0.000394234 7.60445e-06 DU -7.80505 0.00217415 DUDX -39449.1 -95.6024 666.154 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 1577.2015 2065.3648 3119.8471 190.2459 -36.9356 -431.1896 0.0000 20327.9349 0.0000 26812.4690 0.0000 26812.4690 26812.4690 0.0000 LINE MINIMIZER BRACKET: DX 0.000394234 9.52805e-07 DU -7.80505 2.73226e-06 DUDX -39449.1 -95.6024 -0.161527 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 1577.2034 2065.3722 3119.8379 190.2478 -36.9356 -431.1885 0.0000 20327.9318 0.0000 26812.4690 0.0000 26812.4690 26812.4690 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 36074.9 TO 36.0749 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 1601.9596 2053.0688 3143.1243 188.4571 -36.9199 -455.7345 0.0000 20332.8518 0.0000 26826.8071 0.0000 26826.8071 26826.8071 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124048 DU 0 14.3381 DUDX -36074.9 -36074.9 58789.2 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 1583.4242 2058.5902 3121.3821 188.8255 -36.9306 -440.9503 0.0000 20329.6957 0.0000 26804.0367 0.0000 26804.0367 26804.0367 0.0000 LINE MINIMIZER BRACKET: DX 0.000469734 0.000770743 DU -8.4323 22.7704 DUDX -36074.9 127.617 58789.2 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 1582.6294 2059.1521 3120.8240 188.9269 -36.9312 -439.9997 0.0000 20329.5138 0.0000 26804.1154 0.0000 26804.1154 26804.1154 0.0000 LINE MINIMIZER BRACKET: DX 4.69734e-05 0.000770743 DU -0.0786581 22.7704 DUDX -3479.49 127.617 58789.2 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 1583.3430 2058.6452 3121.3223 188.8352 -36.9307 -440.8555 0.0000 20329.6775 0.0000 26804.0370 0.0000 26804.0370 26804.0370 0.0000 LINE MINIMIZER BRACKET: DX 4.69734e-06 0.000770743 DU -0.000253172 22.7704 DUDX -232.944 127.617 58789.2 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 1583.3956 2058.6095 3121.3610 188.8289 -36.9307 -440.9170 0.0000 20329.6892 0.0000 26804.0365 0.0000 26804.0365 26804.0365 0.0000 LINE MINIMIZER BRACKET: DX 3.04606e-06 1.65128e-06 DU -0.000456805 0.000203633 DUDX -232.944 0.870767 127.617 LINE MINIMIZER REDUCING GRADIENT FROM 40058.2 TO 40.0582 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 1573.4656 2049.9250 3144.3112 193.8800 -36.9372 -426.2993 0.0000 20334.4911 0.0000 26832.8365 0.0000 26832.8365 26832.8365 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110471 DU 0 28.8 DUDX -40058.2 -40058.2 91831.4 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 1577.9001 2054.2095 3118.5619 189.4875 -36.9336 -436.9322 0.0000 20331.0546 0.0000 26797.3477 0.0000 26797.3477 26797.3477 0.0000 LINE MINIMIZER BRACKET: DX 0.000334598 0.000770114 DU -6.68879 35.4887 DUDX -40058.2 88.5363 91831.4 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 1578.3521 2054.5804 3118.4586 189.3874 -36.9334 -437.3478 0.0000 20330.9146 0.0000 26797.4119 0.0000 26797.4119 26797.4119 0.0000 LINE MINIMIZER BRACKET: DX 3.34598e-05 0.000770114 DU -0.0642086 35.4887 DUDX -3926.96 88.5363 91831.4 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 1577.9443 2054.2459 3118.5478 189.4771 -36.9336 -436.9739 0.0000 20331.0405 0.0000 26797.3481 0.0000 26797.3481 26797.3481 0.0000 LINE MINIMIZER BRACKET: DX 3.34598e-06 0.000770114 DU -0.00038518 35.4887 DUDX -312.96 88.5363 91831.4 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 1577.9097 2054.2174 3118.5588 189.4852 -36.9336 -436.9413 0.0000 20331.0516 0.0000 26797.3478 0.0000 26797.3478 26797.3478 0.0000 LINE MINIMIZER BRACKET: DX 7.27315e-07 0.000770114 DU -2.3841e-05 35.4887 DUDX 1.26414 88.5363 91831.4 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 1577.9001 2054.2095 3118.5619 189.4875 -36.9336 -436.9322 0.0000 20331.0546 0.0000 26797.3477 0.0000 26797.3477 26797.3477 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 32944.2 TO 32.9442 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 1579.5723 2045.3657 3140.1552 193.1063 -36.9559 -436.9445 0.0000 20334.1193 0.0000 26818.4185 0.0000 26818.4185 26818.4185 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134133 DU 0 21.0707 DUDX -32944.2 -32944.2 63746.7 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 1575.3330 2049.3566 3117.5841 189.8902 -36.9423 -437.2961 0.0000 20331.9920 0.0000 26789.9175 0.0000 26789.9175 26789.9175 0.0000 LINE MINIMIZER BRACKET: DX 0.000454124 0.000887206 DU -7.43026 28.501 DUDX -32944.2 180.381 63746.7 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 1575.4451 2049.7565 3117.2948 189.8118 -36.9414 -437.2762 0.0000 20331.8937 0.0000 26789.9842 0.0000 26789.9842 26789.9842 0.0000 LINE MINIMIZER BRACKET: DX 4.54124e-05 0.000887206 DU -0.066742 28.501 DUDX -3120.02 180.381 63746.7 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 1575.3427 2049.3957 3117.5513 189.8819 -36.9422 -437.2943 0.0000 20331.9821 0.0000 26789.9174 0.0000 26789.9174 26789.9174 0.0000 LINE MINIMIZER BRACKET: DX 4.08712e-05 4.54124e-06 DU -0.0668296 8.7599e-05 DUDX -3120.02 -149.504 180.381 LINE MINIMIZER REDUCING GRADIENT FROM 37095.6 TO 37.0956 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 1614.7427 2047.8470 3135.0104 190.1395 -36.9485 -476.3455 0.0000 20333.9502 0.0000 26808.3958 0.0000 26808.3958 26808.3958 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121025 DU 0 18.4784 DUDX -37095.6 -37095.6 67543.5 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 1586.1331 2047.0091 3115.7039 189.2021 -36.9456 -451.6963 0.0000 20332.5691 0.0000 26781.9755 0.0000 26781.9755 26781.9755 0.0000 LINE MINIMIZER BRACKET: DX 0.000428682 0.000781566 DU -7.94185 26.4202 DUDX -37095.6 40.4471 67543.5 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 1584.8982 2047.1570 3115.4909 189.2319 -36.9453 -450.2843 0.0000 20332.5050 0.0000 26782.0533 0.0000 26782.0533 26782.0533 0.0000 LINE MINIMIZER BRACKET: DX 4.28682e-05 0.000781566 DU -0.077798 26.4202 DUDX -3670.66 40.4471 67543.5 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 1586.0081 2047.0230 3115.6786 189.2047 -36.9455 -451.5553 0.0000 20332.5627 0.0000 26781.9762 0.0000 26781.9762 26781.9762 0.0000 LINE MINIMIZER BRACKET: DX 4.28682e-06 0.000781566 DU -0.000686895 26.4202 DUDX -330.599 40.4471 67543.5 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 1586.1205 2047.0105 3115.7013 189.2024 -36.9456 -451.6821 0.0000 20332.5685 0.0000 26781.9755 0.0000 26781.9755 26781.9755 0.0000 LINE MINIMIZER BRACKET: DX 3.85481e-06 4.32001e-07 DU -0.000695819 8.92379e-06 DUDX -330.599 3.05599 40.4471 LINE MINIMIZER REDUCING GRADIENT FROM 37113.5 TO 37.1135 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 1573.9472 2036.9172 3145.5992 186.6993 -36.9280 -440.1178 0.0000 20333.6046 0.0000 26799.7217 0.0000 26799.7217 26799.7217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121526 DU 0 17.7461 DUDX -37113.5 -37113.5 66181.8 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 1579.4952 2041.6793 3117.3400 187.4636 -36.9405 -447.9806 0.0000 20332.8271 0.0000 26773.8839 0.0000 26773.8839 26773.8839 0.0000 LINE MINIMIZER BRACKET: DX 0.000436057 0.000779202 DU -8.09165 25.8378 DUDX -37113.5 20.3267 66181.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 49196 TO 49.196 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 1604.8594 2052.6755 3382.0496 213.5146 -36.9469 -458.8411 0.0000 20332.1211 0.0000 27089.4322 0.0000 27089.4322 27089.4322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015899 DU 0 315.548 DUDX -49196 -49196 445076 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 1579.4511 2041.5316 3114.4427 187.9667 -36.9412 -449.2255 0.0000 20332.7443 0.0000 26769.9698 0.0000 26769.9698 26769.9698 0.0000 LINE MINIMIZER BRACKET: DX 0.00015899 0.00143091 DU -3.91405 319.462 DUDX -49196 14.705 445076 LINE MINIMIZER REDUCING GRADIENT FROM 17904.8 TO 17.9048 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 1713.9121 2071.5374 3255.9139 214.4717 -36.9492 -442.0770 0.0000 20326.5162 0.0000 27103.3251 0.0000 27103.3251 27103.3251 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00456248 DU 0 333.355 DUDX -17904.8 -17904.8 163108 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 1577.7840 2039.1621 3113.9112 188.8468 -36.9418 -448.8791 0.0000 20332.0942 0.0000 26765.9773 0.0000 26765.9773 26765.9773 0.0000 LINE MINIMIZER BRACKET: DX 0.000456248 0.00410623 DU -3.99249 337.348 DUDX -17904.8 401.668 163108 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 1577.7996 2039.3455 3113.8148 188.7412 -36.9417 -448.9174 0.0000 20332.1590 0.0000 26766.0008 0.0000 26766.0008 26766.0008 0.0000 LINE MINIMIZER BRACKET: DX 4.56248e-05 0.00410623 DU -0.0234476 337.348 DUDX -1428.34 401.668 163108 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 1577.7845 2039.2013 3113.8872 188.8233 -36.9418 -448.8876 0.0000 20332.1085 0.0000 26765.9754 0.0000 26765.9754 26765.9754 0.0000 LINE MINIMIZER BRACKET: DX 3.5617e-05 1.00078e-05 DU -0.0253721 0.00192456 DUDX -1428.34 0.272328 401.668 LINE MINIMIZER REDUCING GRADIENT FROM 15637.2 TO 15.6372 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 1647.5821 2115.2410 3378.1148 204.2448 -36.9629 -388.6518 0.0000 20316.3310 0.0000 27235.8992 0.0000 27235.8992 27235.8992 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00579892 DU 0 469.924 DUDX -15637.2 -15637.2 177472 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 1572.2470 2038.6443 3114.4862 187.3460 -36.9439 -443.7662 0.0000 20330.4774 0.0000 26762.4909 0.0000 26762.4909 26762.4909 0.0000 LINE MINIMIZER BRACKET: DX 0.000579892 0.00521903 DU -3.48454 473.408 DUDX -15637.2 3628.77 177472 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 1573.0770 2038.6103 3113.9379 187.5732 -36.9435 -444.7455 0.0000 20330.7836 0.0000 26762.2930 0.0000 26762.2930 26762.2930 0.0000 LINE MINIMIZER BRACKET: DX 0.000470722 0.00010917 DU -3.68245 0.197908 DUDX -15637.2 -2.46115 3628.77 LINE MINIMIZER REDUCING GRADIENT FROM 16869.3 TO 16.8693 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 1659.7693 2114.0313 3318.3844 199.0839 -37.0224 -482.3381 0.0000 20312.1681 0.0000 27084.0763 0.0000 27084.0763 27084.0763 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00440116 DU 0 321.783 DUDX -16869.3 -16869.3 162775 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 1574.9323 2039.7812 3114.8148 186.6369 -36.9516 -449.2610 0.0000 20328.8771 0.0000 26758.8297 0.0000 26758.8297 26758.8297 0.0000 LINE MINIMIZER BRACKET: DX 0.000440116 0.00396105 DU -3.46323 325.247 DUDX -16869.3 1134.16 162775 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 1574.6787 2039.6002 3114.5312 186.7100 -36.9508 -448.8171 0.0000 20329.0673 0.0000 26758.8195 0.0000 26758.8195 26758.8195 0.0000 LINE MINIMIZER BRACKET: DX 0.000396105 4.40116e-05 DU -3.47347 0.0102328 DUDX -16869.3 -666.792 1134.16 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 1574.7710 2039.6656 3114.6313 186.6824 -36.9511 -448.9818 0.0000 20328.9968 0.0000 26758.8141 0.0000 26758.8141 26758.8141 0.0000 LINE MINIMIZER BRACKET: DX 1.63164e-05 2.76952e-05 DU -0.00540841 0.0156412 DUDX -666.792 0.863949 1134.16 LINE MINIMIZER REDUCING GRADIENT FROM 20281.7 TO 20.2817 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 1617.8543 2087.6144 3172.7004 200.3709 -37.0500 -460.7098 0.0000 20313.6860 0.0000 26894.4662 0.0000 26894.4662 26894.4662 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00290651 DU 0 135.652 DUDX -20281.7 -20281.7 113884 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 1574.5931 2041.9149 3112.1263 187.5134 -36.9665 -451.4746 0.0000 20326.6257 0.0000 26754.3322 0.0000 26754.3322 26754.3322 0.0000 LINE MINIMIZER BRACKET: DX 0.000440222 0.00246629 DU -4.48187 140.134 DUDX -20281.7 -71.3351 113884 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 1575.5432 2043.9566 3112.4693 188.1729 -36.9751 -452.7589 0.0000 20325.3052 0.0000 26755.7132 0.0000 26755.7132 26755.7132 0.0000 LINE MINIMIZER BRACKET: DX 0.000440222 0.000246629 DU -4.48187 1.381 DUDX -20281.7 -71.3351 11272.8 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 1574.6542 2042.0938 3112.1040 187.5731 -36.9674 -451.6066 0.0000 20326.4933 0.0000 26754.3444 0.0000 26754.3444 26754.3444 0.0000 LINE MINIMIZER BRACKET: DX 0.000440222 2.46629e-05 DU -4.48187 0.0121731 DUDX -20281.7 -71.3351 1062.44 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 1574.5989 2041.9325 3112.1235 187.5193 -36.9666 -451.4878 0.0000 20326.6124 0.0000 26754.3322 0.0000 26754.3322 26754.3322 0.0000 LINE MINIMIZER BRACKET: DX 2.46629e-06 2.21966e-05 DU -5.49491e-05 0.0122281 DUDX -71.3351 42.0359 1062.44 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 1574.5970 2041.9268 3112.1244 187.5173 -36.9666 -451.4835 0.0000 20326.6167 0.0000 26754.3321 0.0000 26754.3321 26754.3321 0.0000 LINE MINIMIZER BRACKET: DX 1.66032e-06 8.05962e-07 DU -8.51668e-05 3.02177e-05 DUDX -71.3351 4.9869 42.0359 LINE MINIMIZER REDUCING GRADIENT FROM 19388.6 TO 19.3886 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 1563.1531 2063.3962 3163.8869 200.2564 -36.9621 -424.6569 0.0000 20318.0870 0.0000 26847.1606 0.0000 26847.1606 26847.1606 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00248768 DU 0 92.8284 DUDX -19388.6 -19388.6 93885.6 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 1568.5268 2042.2356 3110.3543 188.5068 -36.9660 -447.5559 0.0000 20325.1106 0.0000 26750.2122 0.0000 26750.2122 26750.2122 0.0000 LINE MINIMIZER BRACKET: DX 0.000425303 0.00206238 DU -4.11993 96.9483 DUDX -19388.6 17.0697 93885.6 LINE MINIMIZER REDUCING GRADIENT FROM 20315.5 TO 20.3155 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 1602.9424 2049.2614 3145.8374 186.3994 -36.8961 -465.8934 0.0000 20320.9676 0.0000 26802.6187 0.0000 26802.6187 26802.6187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00201349 DU 0 52.4065 DUDX -20315.5 -20315.5 72331.4 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 1571.8781 2040.8441 3110.6837 187.2188 -36.9510 -452.0985 0.0000 20324.1565 0.0000 26745.7317 0.0000 26745.7317 26745.7317 0.0000 LINE MINIMIZER BRACKET: DX 0.000441328 0.00157216 DU -4.48055 56.887 DUDX -20315.5 9.2635 72331.4 LINE MINIMIZER REDUCING GRADIENT FROM 21691.5 TO 21.6915 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 1585.3393 2035.8215 3143.5782 189.9415 -36.9073 -449.0820 0.0000 20321.3508 0.0000 26790.0418 0.0000 26790.0418 26790.0418 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164516 DU 0 44.3102 DUDX -21691.5 -21691.5 75264.8 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 1572.1937 2037.5453 3110.2505 187.0313 -36.9415 -451.7987 0.0000 20323.4890 0.0000 26741.7696 0.0000 26741.7696 26741.7696 0.0000 LINE MINIMIZER BRACKET: DX 0.000366951 0.00127821 DU -3.96204 48.2722 DUDX -21691.5 85.1772 75264.8 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 1572.0929 2037.8190 3110.0911 187.0295 -36.9425 -451.8383 0.0000 20323.5546 0.0000 26741.8064 0.0000 26741.8064 26741.8064 0.0000 LINE MINIMIZER BRACKET: DX 3.66951e-05 0.00127821 DU -0.0367475 48.2722 DUDX -2089 85.1772 75264.8 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 1572.1830 2037.5721 3110.2326 187.0309 -36.9416 -451.8027 0.0000 20323.4955 0.0000 26741.7697 0.0000 26741.7697 26741.7697 0.0000 LINE MINIMIZER BRACKET: DX 3.66951e-06 0.00127821 DU -7.98548e-05 48.2722 DUDX -132.204 85.1772 75264.8 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 1572.1894 2037.5560 3110.2433 187.0311 -36.9415 -451.8003 0.0000 20323.4916 0.0000 26741.7696 0.0000 26741.7696 26741.7696 0.0000 LINE MINIMIZER BRACKET: DX 2.20812e-06 1.46139e-06 DU -0.000122122 4.2267e-05 DUDX -132.204 -1.39441 85.1772 LINE MINIMIZER REDUCING GRADIENT FROM 20050.9 TO 20.0509 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 1564.5770 2035.7404 3117.7751 188.9540 -36.9199 -430.2210 0.0000 20320.5510 0.0000 26760.4566 0.0000 26760.4566 26760.4566 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155887 DU 0 18.687 DUDX -20050.9 -20050.9 44031.7 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 1566.8137 2034.8829 3107.9723 187.0804 -36.9351 -445.4587 0.0000 20322.5237 0.0000 26736.8791 0.0000 26736.8791 26736.8791 0.0000 LINE MINIMIZER BRACKET: DX 0.000487798 0.00107107 DU -4.89052 23.5775 DUDX -20050.9 -0.652758 44031.7 LINE MINIMIZER REDUCING GRADIENT FROM 20187.1 TO 20.1871 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 1599.4904 2035.7604 3117.0679 187.5752 -36.8647 -472.2675 0.0000 20319.6265 0.0000 26750.3883 0.0000 26750.3883 26750.3883 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137509 DU 0 13.5092 DUDX -20187.1 -20187.1 39873.8 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 1575.5203 2033.7392 3106.5368 186.7239 -36.9118 -454.9051 0.0000 20321.5053 0.0000 26732.2088 0.0000 26732.2088 26732.2088 0.0000 LINE MINIMIZER BRACKET: DX 0.000462474 0.000912611 DU -4.67029 18.1795 DUDX -20187.1 -9.08357 39873.8 LINE MINIMIZER REDUCING GRADIENT FROM 21044.1 TO 21.0441 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 1569.2064 2033.5426 3116.8264 188.1640 -36.8333 -447.2901 0.0000 20320.6575 0.0000 26744.2736 0.0000 26744.2736 26744.2736 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119278 DU 0 12.0648 DUDX -21044.1 -21044.1 41318.6 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 1571.7941 2032.5538 3105.2430 186.6991 -36.8855 -452.6195 0.0000 20321.1807 0.0000 26727.9657 0.0000 26727.9657 26727.9657 0.0000 LINE MINIMIZER BRACKET: DX 0.000402791 0.000789992 DU -4.2431 16.3079 DUDX -21044.1 -15.768 41318.6 LINE MINIMIZER REDUCING GRADIENT FROM 25416.8 TO 25.4168 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 1564.6738 2030.7703 3109.4258 185.9980 -36.8104 -446.0853 0.0000 20322.8840 0.0000 26730.8561 0.0000 26730.8561 26730.8561 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000917333 DU 0 2.89047 DUDX -25416.8 -25416.8 31775.8 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 1567.0000 2030.5432 3104.1009 186.0531 -36.8524 -449.9688 0.0000 20321.8999 0.0000 26722.7758 0.0000 26722.7758 26722.7758 0.0000 LINE MINIMIZER BRACKET: DX 0.000408077 0.000509256 DU -5.18986 8.08033 DUDX -25416.8 -14.7448 31775.8 LINE MINIMIZER REDUCING GRADIENT FROM 22026.8 TO 22.0268 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 1592.0684 2028.0686 3107.6372 188.1552 -36.7787 -476.7745 0.0000 20326.2543 0.0000 26728.6305 0.0000 26728.6305 26728.6305 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000984504 DU 0 5.85472 DUDX -22026.8 -22026.8 33996 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 1575.3060 2028.5628 3102.1842 186.5318 -36.8237 -460.8407 0.0000 20323.5804 0.0000 26718.5007 0.0000 26718.5007 26718.5007 0.0000 LINE MINIMIZER BRACKET: DX 0.000387605 0.000596899 DU -4.27509 10.1298 DUDX -22026.8 -23.2458 33996 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 1576.7648 2028.3737 3102.2705 186.6458 -36.8192 -462.4780 0.0000 20323.8430 0.0000 26718.6006 0.0000 26718.6006 26718.6006 0.0000 LINE MINIMIZER BRACKET: DX 0.000387605 5.96899e-05 DU -4.27509 0.0998965 DUDX -22026.8 -23.2458 3370.48 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 1575.4497 2028.5425 3102.1883 186.5427 -36.8232 -461.0049 0.0000 20323.6065 0.0000 26718.5015 0.0000 26718.5015 26718.5015 0.0000 LINE MINIMIZER BRACKET: DX 0.000387605 5.96899e-06 DU -4.27509 0.000789612 DUDX -22026.8 -23.2458 316.055 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 1575.3203 2028.5607 3102.1846 186.5329 -36.8236 -460.8571 0.0000 20323.5829 0.0000 26718.5007 0.0000 26718.5007 26718.5007 0.0000 LINE MINIMIZER BRACKET: DX 5.96899e-07 5.37209e-06 DU -6.60375e-05 0.00085565 DUDX -23.2458 10.6836 316.055 LINE MINIMIZER REDUCING GRADIENT FROM 18615.3 TO 18.6153 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 1565.2960 2018.5696 3110.4131 188.3922 -36.7593 -450.4460 0.0000 20329.5057 0.0000 26724.9713 0.0000 26724.9713 26724.9713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108261 DU 0 6.4706 DUDX -18615.3 -18615.3 30614.6 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 1569.9296 2023.9337 3102.0310 186.9117 -36.7995 -457.1181 0.0000 20325.7948 0.0000 26714.6830 0.0000 26714.6830 26714.6830 0.0000 LINE MINIMIZER BRACKET: DX 0.000409749 0.000672865 DU -3.81771 10.2883 DUDX -18615.3 -14.1329 30614.6 LINE MINIMIZER REDUCING GRADIENT FROM 22900.1 TO 22.9001 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 1561.1512 2018.0616 3103.6642 186.2366 -36.7537 -449.9686 0.0000 20331.8564 0.0000 26714.2477 0.0000 26714.2477 26714.2477 0.0000 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 1561.5007 2017.5376 3124.6054 187.6788 -36.7052 -441.4101 0.0000 20338.1577 0.0000 26751.3648 0.0000 26751.3648 26751.3648 0.0000 LINE MINIMIZER BRACKET: DX 0.000838179 0.000838179 DU -0.435241 37.1171 DUDX -22900.1 21848.2 66803.1 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 1564.3154 2020.2645 3100.4413 186.3011 -36.7764 -453.6367 0.0000 20328.8661 0.0000 26709.7752 0.0000 26709.7752 26709.7752 0.0000 LINE MINIMIZER BRACKET: DX 0.000428819 0.00040936 DU -4.90773 4.47249 DUDX -22900.1 3.21898 21848.2 LINE MINIMIZER REDUCING GRADIENT FROM 28638.7 TO 28.6387 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 1577.0018 2017.4938 3098.2628 187.0507 -36.7390 -472.8622 0.0000 20333.8005 0.0000 26704.0084 0.0000 26704.0084 26704.0084 0.0000 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 1596.0134 2019.1791 3108.0458 189.0991 -36.6990 -490.4635 0.0000 20338.9632 0.0000 26724.1381 0.0000 26724.1381 26724.1381 0.0000 LINE MINIMIZER BRACKET: DX 0.000649683 0.000649683 DU -5.76688 20.1298 DUDX -28638.7 10946.7 51169.9 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 1572.8821 2017.8149 3097.6701 186.7140 -36.7496 -467.7175 0.0000 20332.4153 0.0000 26703.0294 0.0000 26703.0294 26703.0294 0.0000 LINE MINIMIZER BRACKET: DX 0.0004703 0.000179383 DU -6.74586 0.978981 DUDX -28638.7 -24.1757 10946.7 LINE MINIMIZER REDUCING GRADIENT FROM 32944.3 TO 32.9443 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 1560.6261 2015.9775 3096.1225 188.2325 -36.7111 -463.9884 0.0000 20336.3705 0.0000 26696.6296 0.0000 26696.6296 26696.6296 0.0000 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 0.022442 s/step 0.259745 days/ns 81.4336 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 1554.2823 2018.3181 3105.9693 191.1595 -36.6699 -458.9512 0.0000 20340.5577 0.0000 26714.6658 0.0000 26714.6658 26714.6658 0.0000 LINE MINIMIZER BRACKET: DX 0.000559412 0.000559412 DU -6.39977 18.0362 DUDX -32944.3 10213.6 54487.5 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 1562.9982 2016.0347 3095.4686 187.7478 -36.7204 -464.9859 0.0000 20335.4168 0.0000 26695.9598 0.0000 26695.9598 26695.9598 0.0000 LINE MINIMIZER BRACKET: DX 0.000427481 0.000131931 DU -7.06961 0.669836 DUDX -32944.3 -49.5988 10213.6 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 1562.7464 2016.0185 3095.5055 187.7927 -36.7195 -464.8894 0.0000 20335.5117 0.0000 26695.9659 0.0000 26695.9659 26695.9659 0.0000 LINE MINIMIZER BRACKET: DX 0.000427481 1.31931e-05 DU -7.06961 0.00614148 DUDX -32944.3 -49.5988 974.046 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 1562.9728 2016.0330 3095.4720 187.7523 -36.7203 -464.9763 0.0000 20335.4263 0.0000 26695.9597 0.0000 26695.9597 26695.9597 0.0000 LINE MINIMIZER BRACKET: DX 1.31931e-06 1.18738e-05 DU -3.13435e-05 0.00617282 DUDX -49.5988 52.7402 974.046 LINE MINIMIZER REDUCING GRADIENT FROM 30734.7 TO 30.7347 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 1555.9395 2014.1241 3095.7478 188.5929 -36.6895 -466.3298 0.0000 20338.8105 0.0000 26690.1955 0.0000 26690.1955 26690.1955 0.0000 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 1555.5634 2016.3812 3108.0817 190.8010 -36.6561 -466.4443 0.0000 20342.4329 0.0000 26710.1598 0.0000 26710.1598 26710.1598 0.0000 LINE MINIMIZER BRACKET: DX 0.000604797 0.000604797 DU -5.7642 19.9642 DUDX -30734.7 11691.1 54405.6 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 1557.2229 2014.2343 3094.4654 188.2246 -36.6982 -466.0809 0.0000 20337.8546 0.0000 26689.2227 0.0000 26689.2227 26689.2227 0.0000 LINE MINIMIZER BRACKET: DX 0.000438206 0.000166591 DU -6.73705 0.972853 DUDX -30734.7 -8.81801 11691.1 LINE MINIMIZER REDUCING GRADIENT FROM 27568.7 TO 27.5687 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 1576.8912 2012.7573 3094.3170 188.7862 -36.6855 -492.6419 0.0000 20341.8326 0.0000 26685.2569 0.0000 26685.2569 26685.2569 0.0000 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 1604.9130 2016.2731 3107.5717 190.9241 -36.6699 -517.3208 0.0000 20346.0632 0.0000 26711.7545 0.0000 26711.7545 26711.7545 0.0000 LINE MINIMIZER BRACKET: DX 0.000696967 0.000696967 DU -3.96581 26.4976 DUDX -27568.7 16168.7 59870 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 1568.6440 2012.7217 3092.8101 188.3950 -36.6906 -483.0400 0.0000 20340.3320 0.0000 26683.1722 0.0000 26683.1722 26683.1722 0.0000 LINE MINIMIZER BRACKET: DX 0.000439198 0.000257769 DU -6.05045 2.08465 DUDX -27568.7 5.32471 16168.7 LINE MINIMIZER REDUCING GRADIENT FROM 27340 TO 27.34 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 1555.0047 2007.4775 3092.0996 189.4068 -36.6922 -472.5254 0.0000 20346.1814 0.0000 26680.9524 0.0000 26680.9524 26680.9524 0.0000 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 1549.5277 2008.0823 3108.6612 192.4344 -36.6907 -460.2177 0.0000 20352.3088 0.0000 26714.1060 0.0000 26714.1060 26714.1060 0.0000 LINE MINIMIZER BRACKET: DX 0.000730528 0.000730528 DU -2.21981 33.1536 DUDX -27340 21215 69519 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 1559.9584 2009.0507 3090.2818 188.7159 -36.6918 -477.3441 0.0000 20343.5888 0.0000 26677.5596 0.0000 26677.5596 26677.5596 0.0000 LINE MINIMIZER BRACKET: DX 0.000411026 0.000319501 DU -5.61259 3.39278 DUDX -27340 13.9632 21215 LINE MINIMIZER REDUCING GRADIENT FROM 24565.5 TO 24.5655 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 1558.9724 2001.1034 3089.5269 190.9131 -36.6796 -481.1188 0.0000 20353.1184 0.0000 26675.8357 0.0000 26675.8357 26675.8357 0.0000 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 1568.3962 1999.7571 3106.3603 195.2232 -36.6641 -483.4444 0.0000 20362.9511 0.0000 26712.5793 0.0000 26712.5793 26712.5793 0.0000 LINE MINIMIZER BRACKET: DX 0.000853048 0.000853048 DU -1.72397 36.7436 DUDX -24565.5 20520.8 65636.8 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 1558.1261 2003.9012 3087.6959 189.6513 -36.6856 -479.5806 0.0000 20348.7434 0.0000 26671.8518 0.0000 26671.8518 26671.8518 0.0000 LINE MINIMIZER BRACKET: DX 0.000464763 0.000388285 DU -5.70786 3.9839 DUDX -24565.5 0.701797 20520.8 LINE MINIMIZER REDUCING GRADIENT FROM 23899.7 TO 23.8997 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 1578.9250 1994.2461 3093.8053 187.4435 -36.6655 -507.4830 0.0000 20362.9666 0.0000 26673.2380 0.0000 26673.2380 26673.2380 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000928503 DU 0 1.3862 DUDX -23899.7 -23899.7 26869 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 1566.3234 1998.4425 3087.8627 188.3053 -36.6766 -493.0220 0.0000 20355.3973 0.0000 26666.6325 0.0000 26666.6325 26666.6325 0.0000 LINE MINIMIZER BRACKET: DX 0.000436956 0.000491547 DU -5.21923 6.60543 DUDX -23899.7 5.22686 26869 LINE MINIMIZER REDUCING GRADIENT FROM 21708.6 TO 21.7086 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 1535.3085 1985.4561 3094.4578 189.1342 -36.6440 -473.0861 0.0000 20375.4161 0.0000 26670.0425 0.0000 26670.0425 26670.0425 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110396 DU 0 3.40996 DUDX -21708.6 -21708.6 27920.6 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 1550.8146 1991.6579 3087.9444 188.2913 -36.6630 -484.7810 0.0000 20364.1188 0.0000 26661.3831 0.0000 26661.3831 26661.3831 0.0000 LINE MINIMIZER BRACKET: DX 0.000483224 0.000620737 DU -5.24943 8.6594 DUDX -21708.6 -10.6927 27920.6 LINE MINIMIZER REDUCING GRADIENT FROM 26454 TO 26.454 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 1565.0243 1983.4879 3095.2114 191.3787 -36.6295 -513.5394 0.0000 20387.6822 0.0000 26672.6155 0.0000 26672.6155 26672.6155 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000981568 DU 0 11.2324 DUDX -26454 -26454 49270.5 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 1553.8690 1987.5066 3086.0297 188.9458 -36.6520 -495.1450 0.0000 20372.3015 0.0000 26656.8555 0.0000 26656.8555 26656.8555 0.0000 LINE MINIMIZER BRACKET: DX 0.000342589 0.000638979 DU -4.52757 15.7599 DUDX -26454 19.5928 49270.5 LINE MINIMIZER REDUCING GRADIENT FROM 22852.2 TO 22.8522 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 1591.3129 1984.5510 3094.1894 192.0368 -36.6159 -546.5440 0.0000 20398.4344 0.0000 26677.3644 0.0000 26677.3644 26677.3644 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126127 DU 0 20.5089 DUDX -22852.2 -22852.2 55420.4 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 1562.5755 1985.0328 3083.2021 189.2969 -36.6423 -510.7147 0.0000 20379.8910 0.0000 26652.6414 0.0000 26652.6414 26652.6414 0.0000 LINE MINIMIZER BRACKET: DX 0.000368456 0.00089281 DU -4.21419 24.7231 DUDX -22852.2 -15.9582 55420.4 LINE MINIMIZER REDUCING GRADIENT FROM 22207.9 TO 22.2079 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 1532.1647 1975.2192 3103.1867 187.5634 -36.5966 -489.0142 0.0000 20406.1461 0.0000 26678.6694 0.0000 26678.6694 26678.6694 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146212 DU 0 26.028 DUDX -22207.9 -22207.9 57964.1 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 1550.8940 1980.3639 3083.5451 188.2192 -36.6307 -505.3932 0.0000 20387.1240 0.0000 26648.1223 0.0000 26648.1223 26648.1223 0.0000 LINE MINIMIZER BRACKET: DX 0.000405787 0.00105633 DU -4.51906 30.5471 DUDX -22207.9 -52.2395 57964.1 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 1548.2605 1979.3936 3084.2883 188.0137 -36.6276 -503.9202 0.0000 20389.0137 0.0000 26648.4221 0.0000 26648.4221 26648.4221 0.0000 LINE MINIMIZER BRACKET: DX 0.000405787 0.000105633 DU -4.51906 0.299773 DUDX -22207.9 -52.2395 5728.17 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 1550.6231 1980.2623 3083.6072 188.1973 -36.6304 -505.2475 0.0000 20387.3129 0.0000 26648.1248 0.0000 26648.1248 26648.1248 0.0000 LINE MINIMIZER BRACKET: DX 0.000405787 1.05633e-05 DU -4.51906 0.00252691 DUDX -22207.9 -52.2395 525.563 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 1550.8668 1980.3537 3083.5512 188.2170 -36.6307 -505.3787 0.0000 20387.1430 0.0000 26648.1223 0.0000 26648.1223 26648.1223 0.0000 LINE MINIMIZER BRACKET: DX 0.000405787 1.05633e-06 DU -4.51906 2.03462e-05 DUDX -22207.9 -52.2395 5.53829 LINE MINIMIZER REDUCING GRADIENT FROM 19873.5 TO 19.8735 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 1566.2396 1978.6599 3112.6373 187.2520 -36.6164 -530.4825 0.0000 20408.9115 0.0000 26686.6013 0.0000 26686.6013 26686.6013 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167703 DU 0 38.479 DUDX -19873.5 -19873.5 65886.3 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 1551.4525 1978.1764 3083.4797 187.2397 -36.6285 -511.6123 0.0000 20392.1398 0.0000 26644.2474 0.0000 26644.2474 26644.2474 0.0000 LINE MINIMIZER BRACKET: DX 0.000389186 0.00128785 DU -3.87495 42.3539 DUDX -19873.5 -31.9412 65886.3 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 1552.0420 1977.6936 3084.3623 187.0164 -36.6276 -513.6207 0.0000 20393.8005 0.0000 26644.6665 0.0000 26644.6665 26644.6665 0.0000 LINE MINIMIZER BRACKET: DX 0.000389186 0.000128785 DU -3.87495 0.419122 DUDX -19873.5 -31.9412 6541.36 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 1551.5026 1978.1228 3083.5476 187.2151 -36.6284 -511.8143 0.0000 20392.3057 0.0000 26644.2512 0.0000 26644.2512 26644.2512 0.0000 LINE MINIMIZER BRACKET: DX 0.000389186 1.28785e-05 DU -3.87495 0.00382106 DUDX -19873.5 -31.9412 625.254 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 1551.4574 1978.1710 3083.4863 187.2372 -36.6285 -511.6325 0.0000 20392.1563 0.0000 26644.2473 0.0000 26644.2473 26644.2473 0.0000 LINE MINIMIZER BRACKET: DX 1.28785e-06 1.15906e-05 DU -2.50632e-05 0.00384613 DUDX -31.9412 33.777 625.254 LINE MINIMIZER REDUCING GRADIENT FROM 20356.8 TO 20.3568 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 1593.3692 1975.2236 3101.1963 194.0926 -36.6329 -564.1218 0.0000 20409.9086 0.0000 26673.0356 0.0000 26673.0356 26673.0356 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164765 DU 0 28.7882 DUDX -20356.8 -20356.8 55287.4 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 1559.7785 1975.4577 3082.3114 188.3728 -36.6309 -526.4204 0.0000 20396.8673 0.0000 26639.7364 0.0000 26639.7364 26639.7364 0.0000 LINE MINIMIZER BRACKET: DX 0.000443322 0.00120433 DU -4.51098 33.2992 DUDX -20356.8 4.50507 55287.4 LINE MINIMIZER REDUCING GRADIENT FROM 23515.9 TO 23.5159 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 1526.5106 1976.2414 3087.8435 190.4777 -36.6455 -503.8891 0.0000 20411.8549 0.0000 26652.3936 0.0000 26652.3936 26652.3936 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134449 DU 0 12.6572 DUDX -23515.9 -23515.9 42416.2 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 1545.2755 1973.8459 3080.0605 188.5544 -36.6375 -519.1611 0.0000 20402.1466 0.0000 26634.0842 0.0000 26634.0842 26634.0842 0.0000 LINE MINIMIZER BRACKET: DX 0.00048006 0.000864426 DU -5.65222 18.3094 DUDX -23515.9 -23.1384 42416.2 LINE MINIMIZER REDUCING GRADIENT FROM 23011.1 TO 23.0111 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 1570.0346 1974.7779 3093.2038 187.6033 -36.6685 -558.0552 0.0000 20415.4433 0.0000 26646.3391 0.0000 26646.3391 26646.3391 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124963 DU 0 12.255 DUDX -23011.1 -23011.1 42465.7 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 1551.8140 1972.6217 3080.1012 187.6966 -36.6496 -533.2748 0.0000 20406.7486 0.0000 26629.0577 0.0000 26629.0577 26629.0577 0.0000 LINE MINIMIZER BRACKET: DX 0.000438105 0.000811528 DU -5.02649 17.2815 DUDX -23011.1 52.6932 42465.7 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 1551.0563 1972.6689 3079.8733 187.7569 -36.6485 -531.8868 0.0000 20406.2856 0.0000 26629.1059 0.0000 26629.1059 26629.1059 0.0000 LINE MINIMIZER BRACKET: DX 4.38105e-05 0.000811528 DU -0.0482093 17.2815 DUDX -2249.81 52.6932 42465.7 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 1551.7372 1972.6257 3080.0761 187.7024 -36.6495 -533.1363 0.0000 20406.7023 0.0000 26629.0580 0.0000 26629.0580 26629.0580 0.0000 LINE MINIMIZER BRACKET: DX 4.38105e-06 0.000811528 DU -0.000335327 17.2815 DUDX -177.492 52.6932 42465.7 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 1551.7983 1972.6225 3080.0960 187.6978 -36.6496 -533.2466 0.0000 20406.7392 0.0000 26629.0577 0.0000 26629.0577 26629.0577 0.0000 LINE MINIMIZER BRACKET: DX 3.48789e-06 8.93155e-07 DU -0.000339457 4.12947e-06 DUDX -177.492 5.76685 52.6932 LINE MINIMIZER REDUCING GRADIENT FROM 24357.4 TO 24.3574 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 1571.2660 1970.5802 3089.6914 188.8896 -36.6925 -561.5507 0.0000 20419.4592 0.0000 26641.6432 0.0000 26641.6432 26641.6432 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111014 DU 0 12.5856 DUDX -24357.4 -24357.4 47141.8 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 1556.4317 1970.6116 3078.6864 187.6056 -36.6654 -543.2613 0.0000 20411.0246 0.0000 26624.4332 0.0000 26624.4332 26624.4332 0.0000 LINE MINIMIZER BRACKET: DX 0.000378772 0.000731365 DU -4.6245 17.2101 DUDX -24357.4 -41.7312 47141.8 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 1557.5657 1970.3800 3078.9714 187.6472 -36.6683 -545.1524 0.0000 20411.8586 0.0000 26624.6023 0.0000 26624.6023 26624.6023 0.0000 LINE MINIMIZER BRACKET: DX 0.000378772 7.31365e-05 DU -4.6245 0.16912 DUDX -24357.4 -41.7312 4665.5 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 1556.5416 1970.5862 3078.7068 187.6089 -36.6657 -543.4510 0.0000 20411.1080 0.0000 26624.4346 0.0000 26624.4346 26624.4346 0.0000 LINE MINIMIZER BRACKET: DX 0.000378772 7.31365e-06 DU -4.6245 0.00146786 DUDX -24357.4 -41.7312 428.837 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 1556.4427 1970.6090 3078.6883 187.6059 -36.6655 -543.2803 0.0000 20411.0330 0.0000 26624.4332 0.0000 26624.4332 26624.4332 0.0000 LINE MINIMIZER BRACKET: DX 0.000378772 7.31365e-07 DU -4.6245 6.24309e-05 DUDX -24357.4 -41.7312 5.32412 LINE MINIMIZER REDUCING GRADIENT FROM 24143.7 TO 24.1437 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 1538.8184 1964.5449 3078.6736 191.6349 -36.7074 -530.2655 0.0000 20422.4143 0.0000 26629.1131 0.0000 26629.1131 26629.1131 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107743 DU 0 4.67991 DUDX -24143.7 -24143.7 32821.7 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 1546.9737 1966.6792 3075.4571 188.9054 -36.6845 -538.2060 0.0000 20415.7982 0.0000 26618.9230 0.0000 26618.9230 26618.9230 0.0000 LINE MINIMIZER BRACKET: DX 0.000456573 0.000620853 DU -5.51018 10.1901 DUDX -24143.7 2.94823 32821.7 LINE MINIMIZER REDUCING GRADIENT FROM 22103 TO 22.103 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 1574.6726 1959.6663 3080.7967 189.2083 -36.7022 -570.7356 0.0000 20424.5781 0.0000 26621.4843 0.0000 26621.4843 26621.4843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115909 DU 0 2.56125 DUDX -22103 -22103 26573.9 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 1557.4927 1962.1238 3075.1577 188.6967 -36.6939 -553.4119 0.0000 20419.7298 0.0000 26613.0949 0.0000 26613.0949 26613.0949 0.0000 LINE MINIMIZER BRACKET: DX 0.000526872 0.000632218 DU -5.82813 8.38938 DUDX -22103 -13.7815 26573.9 LINE MINIMIZER REDUCING GRADIENT FROM 22541.8 TO 22.5418 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 1541.8465 1956.4859 3088.7232 189.3184 -36.6854 -538.5709 0.0000 20426.1864 0.0000 26627.3040 0.0000 26627.3040 26627.3040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115564 DU 0 14.2091 DUDX -22541.8 -22541.8 46849.3 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 1550.5884 1958.9900 3074.7892 188.4446 -36.6926 -548.9792 0.0000 20421.7601 0.0000 26608.9006 0.0000 26608.9006 26608.9006 0.0000 LINE MINIMIZER BRACKET: DX 0.000373883 0.000781753 DU -4.1943 18.4034 DUDX -22541.8 84.0139 46849.3 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 1551.1999 1959.2471 3074.6187 188.4502 -36.6928 -549.4382 0.0000 20421.5546 0.0000 26608.9396 0.0000 26608.9396 26608.9396 0.0000 LINE MINIMIZER BRACKET: DX 3.73883e-05 0.000781753 DU -0.0390238 18.4034 DUDX -2172.57 84.0139 46849.3 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 1550.6488 1959.0152 3074.7701 188.4450 -36.6926 -549.0253 0.0000 20421.7396 0.0000 26608.9007 0.0000 26608.9007 26608.9007 0.0000 LINE MINIMIZER BRACKET: DX 3.73883e-06 0.000781753 DU -9.15332e-05 18.4034 DUDX -141.577 84.0139 46849.3 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 1550.6118 1958.9998 3074.7817 188.4448 -36.6926 -548.9971 0.0000 20421.7522 0.0000 26608.9005 0.0000 26608.9005 26608.9005 0.0000 LINE MINIMIZER BRACKET: DX 2.29124e-06 1.44759e-06 DU -0.000149641 5.81078e-05 DUDX -141.577 -3.32783 84.0139 LINE MINIMIZER REDUCING GRADIENT FROM 25070.8 TO 25.0708 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 1539.7372 1957.8914 3077.3553 192.1376 -36.6648 -540.1449 0.0000 20427.0120 0.0000 26617.3238 0.0000 26617.3238 26617.3238 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103705 DU 0 8.42325 DUDX -25070.8 -25070.8 41418.6 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 1544.5503 1957.1642 3071.8656 189.3910 -36.6837 -545.9769 0.0000 20423.6712 0.0000 26603.9819 0.0000 26603.9819 26603.9819 0.0000 LINE MINIMIZER BRACKET: DX 0.000391642 0.000645407 DU -4.91866 13.3419 DUDX -25070.8 -33.6637 41418.6 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 1543.7778 1957.0267 3071.8380 189.5992 -36.6820 -545.4418 0.0000 20423.9951 0.0000 26604.1131 0.0000 26604.1131 26604.1131 0.0000 LINE MINIMIZER BRACKET: DX 0.000391642 6.45407e-05 DU -4.91866 0.131198 DUDX -25070.8 -33.6637 4100.71 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 1544.4702 1957.1484 3071.8571 189.4112 -36.6835 -545.9238 0.0000 20423.7035 0.0000 26603.9830 0.0000 26603.9830 26603.9830 0.0000 LINE MINIMIZER BRACKET: DX 0.000391642 6.45407e-06 DU -4.91866 0.00111466 DUDX -25070.8 -33.6637 379.67 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 1544.5423 1957.1626 3071.8647 189.3931 -36.6837 -545.9716 0.0000 20423.6745 0.0000 26603.9819 0.0000 26603.9819 26603.9819 0.0000 LINE MINIMIZER BRACKET: DX 0.000391642 6.45407e-07 DU -4.91866 1.01232e-05 DUDX -25070.8 -33.6637 7.66853 LINE MINIMIZER REDUCING GRADIENT FROM 23564.8 TO 23.5648 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 1576.8283 1957.0042 3076.3076 190.4338 -36.6242 -583.8185 0.0000 20429.3144 0.0000 26609.4454 0.0000 26609.4454 26609.4454 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105962 DU 0 5.46354 DUDX -23564.8 -23564.8 33966.9 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 1555.7630 1955.6945 3070.7058 189.4466 -36.6608 -562.0168 0.0000 20425.9198 0.0000 26598.8521 0.0000 26598.8521 26598.8521 0.0000 LINE MINIMIZER BRACKET: DX 0.000434693 0.000624922 DU -5.12982 10.5934 DUDX -23564.8 -26.5992 33966.9 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 1557.6065 1955.6438 3070.8801 189.4970 -36.6574 -564.2640 0.0000 20426.2501 0.0000 26598.9562 0.0000 26598.9562 26598.9562 0.0000 LINE MINIMIZER BRACKET: DX 0.000434693 6.24922e-05 DU -5.12982 0.10412 DUDX -23564.8 -26.5992 3363.26 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 1555.9448 1955.6876 3070.7194 189.4512 -36.6605 -562.2422 0.0000 20425.9528 0.0000 26598.8530 0.0000 26598.8530 26598.8530 0.0000 LINE MINIMIZER BRACKET: DX 0.000434693 6.24922e-06 DU -5.12982 0.000905473 DUDX -23564.8 -26.5992 312.309 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 1555.7812 1955.6938 3070.7071 189.4471 -36.6608 -562.0394 0.0000 20425.9231 0.0000 26598.8521 0.0000 26598.8521 26598.8521 0.0000 LINE MINIMIZER BRACKET: DX 6.24922e-07 5.6243e-06 DU -3.31025e-06 0.000908784 DUDX -26.5992 7.29079 312.309 LINE MINIMIZER REDUCING GRADIENT FROM 22357.2 TO 22.3572 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 1534.3546 1954.9516 3078.7797 189.0724 -36.6098 -543.7476 0.0000 20432.7864 0.0000 26609.5874 0.0000 26609.5874 26609.5874 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107167 DU 0 10.7353 DUDX -22357.2 -22357.2 42562 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 1546.8050 1954.2725 3069.2240 188.8896 -36.6446 -556.0756 0.0000 20428.2310 0.0000 26594.7019 0.0000 26594.7019 26594.7019 0.0000 LINE MINIMIZER BRACKET: DX 0.000370036 0.000701633 DU -4.15019 14.8855 DUDX -22357.2 -54.1882 42562 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 1545.2900 1954.1415 3069.4494 188.8348 -36.6414 -554.9033 0.0000 20428.6759 0.0000 26594.8469 0.0000 26594.8469 26594.8469 0.0000 LINE MINIMIZER BRACKET: DX 0.000370036 7.01633e-05 DU -4.15019 0.145035 DUDX -22357.2 -54.1882 4187.66 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 1546.6508 1954.2574 3069.2392 188.8834 -36.6443 -555.9590 0.0000 20428.2753 0.0000 26594.7030 0.0000 26594.7030 26594.7030 0.0000 LINE MINIMIZER BRACKET: DX 0.000370036 7.01633e-06 DU -4.15019 0.00108423 DUDX -22357.2 -54.1882 369.814 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 1546.7850 1954.2705 3069.2259 188.8888 -36.6446 -556.0605 0.0000 20428.2367 0.0000 26594.7018 0.0000 26594.7018 26594.7018 0.0000 LINE MINIMIZER BRACKET: DX 9.10803e-07 6.10553e-06 DU -4.44222e-05 0.00112866 DUDX -54.1882 0.850123 369.814 LINE MINIMIZER REDUCING GRADIENT FROM 22215.8 TO 22.2158 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 1540.7284 1947.5044 3075.5614 189.4788 -36.6151 -549.3484 0.0000 20435.0332 0.0000 26602.3427 0.0000 26602.3427 26602.3427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103636 DU 0 7.64083 DUDX -22215.8 -22215.8 36955.2 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 1542.5539 1950.6520 3068.0956 188.7730 -36.6349 -553.7836 0.0000 20430.7250 0.0000 26590.3810 0.0000 26590.3810 26590.3810 0.0000 LINE MINIMIZER BRACKET: DX 0.000389064 0.0006473 DU -4.32089 11.9617 DUDX -22215.8 2.28006 36955.2 LINE MINIMIZER REDUCING GRADIENT FROM 23684 TO 23.684 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 1578.4647 1945.7199 3071.1998 189.0533 -36.6153 -588.8494 0.0000 20436.0537 0.0000 26595.0266 0.0000 26595.0266 26595.0266 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000937398 DU 0 4.64569 DUDX -23684 -23684 33599.3 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 1555.7586 1947.7104 3066.2651 188.5072 -36.6281 -568.6834 0.0000 20432.8616 0.0000 26585.7914 0.0000 26585.7914 26585.7914 0.0000 LINE MINIMIZER BRACKET: DX 0.000387594 0.000549804 DU -4.58954 9.23522 DUDX -23684 -0.0856376 33599.3 LINE MINIMIZER REDUCING GRADIENT FROM 22712.4 TO 22.7124 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 1541.0648 1940.8983 3067.6602 188.0766 -36.6321 -558.9833 0.0000 20434.9418 0.0000 26577.0261 0.0000 26577.0261 26577.0261 0.0000 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 1531.3682 1938.4643 3081.7624 189.1583 -36.6259 -547.6298 0.0000 20437.5912 0.0000 26594.0887 0.0000 26594.0887 26594.0887 0.0000 LINE MINIMIZER BRACKET: DX 0.000942907 0.000942907 DU -8.76528 17.0625 DUDX -22712.4 4237.91 32157.5 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 1543.0509 1941.6775 3066.6048 188.0441 -36.6322 -560.6087 0.0000 20434.5795 0.0000 26576.7160 0.0000 26576.7160 26576.7160 0.0000 LINE MINIMIZER BRACKET: DX 0.000795279 0.000147627 DU -9.07547 0.310192 DUDX -22712.4 -31.6951 4237.91 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 1542.8469 1941.5948 3066.6963 188.0457 -36.6322 -560.4479 0.0000 20434.6151 0.0000 26576.7187 0.0000 26576.7187 26576.7187 0.0000 LINE MINIMIZER BRACKET: DX 0.000795279 1.47627e-05 DU -9.07547 0.00270933 DUDX -22712.4 -31.6951 394.364 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 1543.0304 1941.6692 3066.6138 188.0442 -36.6322 -560.5926 0.0000 20434.5831 0.0000 26576.7159 0.0000 26576.7159 26576.7159 0.0000 LINE MINIMIZER BRACKET: DX 1.47627e-06 1.32865e-05 DU -1.96772e-05 0.002729 DUDX -31.6951 10.9008 394.364 LINE MINIMIZER REDUCING GRADIENT FROM 59102 TO 59.102 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 1549.5440 1938.3725 3070.5425 190.9966 -36.6493 -573.1013 0.0000 20435.5645 0.0000 26575.2696 0.0000 26575.2696 26575.2696 0.0000 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 1564.5927 1940.7523 3123.1394 198.5230 -36.6557 -583.8297 0.0000 20437.1559 0.0000 26643.6780 0.0000 26643.6780 26643.6780 0.0000 LINE MINIMIZER BRACKET: DX 0.00061579 0.00061579 DU -1.44629 68.4083 DUDX -59102 54369.2 167831 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 1545.3969 1939.2521 3062.5325 189.0084 -36.6424 -567.3233 0.0000 20435.0201 0.0000 26567.2442 0.0000 26567.2442 26567.2442 0.0000 LINE MINIMIZER BRACKET: DX 0.000320645 0.000295145 DU -9.47169 8.0254 DUDX -59102 9.97139 54369.2 LINE MINIMIZER REDUCING GRADIENT FROM 37081.3 TO 37.0813 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 1557.6918 1937.8199 3082.1792 190.1832 -36.6683 -583.3887 0.0000 20434.9847 0.0000 26582.8019 0.0000 26582.8019 26582.8019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000955364 DU 0 15.5577 DUDX -37081.3 -37081.3 69647.1 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 1547.8970 1937.7613 3061.5077 188.7845 -36.6525 -573.1528 0.0000 20434.9422 0.0000 26561.0873 0.0000 26561.0873 26561.0873 0.0000 LINE MINIMIZER BRACKET: DX 0.000331918 0.000623446 DU -6.15694 21.7146 DUDX -37081.3 -10.7677 69647.1 LINE MINIMIZER REDUCING GRADIENT FROM 27674.9 TO 27.6749 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 1529.7324 1933.0603 3072.2649 190.3899 -36.7077 -558.3968 0.0000 20435.6796 0.0000 26566.0227 0.0000 26566.0227 26566.0227 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123665 DU 0 4.9354 DUDX -27674.9 -27674.9 35365.6 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 1538.2490 1934.5081 3060.4651 188.9325 -36.6778 -567.0239 0.0000 20435.1954 0.0000 26553.6485 0.0000 26553.6485 26553.6485 0.0000 LINE MINIMIZER BRACKET: DX 0.000540398 0.000696257 DU -7.43883 12.3742 DUDX -27674.9 87.2302 35365.6 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 1539.0938 1934.7497 3060.1648 188.8788 -36.6754 -567.6588 0.0000 20435.1653 0.0000 26553.7183 0.0000 26553.7183 26553.7183 0.0000 LINE MINIMIZER BRACKET: DX 5.40398e-05 0.000696257 DU -0.0698348 12.3742 DUDX -2673.84 87.2302 35365.6 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 1538.3323 1934.5314 3060.4311 188.9267 -36.6776 -567.0876 0.0000 20435.1923 0.0000 26553.6487 0.0000 26553.6487 26553.6487 0.0000 LINE MINIMIZER BRACKET: DX 5.40398e-06 0.000696257 DU -0.00019062 12.3742 DUDX -188.733 87.2302 35365.6 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 1538.2786 1934.5164 3060.4529 188.9304 -36.6777 -567.0466 0.0000 20435.1943 0.0000 26553.6483 0.0000 26553.6483 26553.6483 0.0000 LINE MINIMIZER BRACKET: DX 3.48e-06 1.92398e-06 DU -0.000334073 0.000143453 DUDX -188.733 -11.0169 87.2302 LINE MINIMIZER REDUCING GRADIENT FROM 33694.8 TO 33.6948 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 1559.0725 1930.6500 3074.9143 187.7603 -36.7625 -591.9658 0.0000 20437.1300 0.0000 26560.7988 0.0000 26560.7988 26560.7988 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000985157 DU 0 7.15045 DUDX -33694.8 -33694.8 47989.1 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 1545.3284 1931.7149 3060.2869 187.8763 -36.7137 -577.5780 0.0000 20435.9260 0.0000 26546.8409 0.0000 26546.8409 26546.8409 0.0000 LINE MINIMIZER BRACKET: DX 0.000405278 0.000579879 DU -6.80739 13.9578 DUDX -33694.8 67.7662 47989.1 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 1544.5285 1931.9188 3059.9172 187.9456 -36.7102 -576.5424 0.0000 20435.8488 0.0000 26546.9064 0.0000 26546.9064 26546.9064 0.0000 LINE MINIMIZER BRACKET: DX 4.05278e-05 0.000579879 DU -0.0654594 13.9578 DUDX -3299.3 67.7662 47989.1 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 1545.2475 1931.7345 3060.2461 187.8829 -36.7134 -577.4746 0.0000 20435.9182 0.0000 26546.8413 0.0000 26546.8413 26546.8413 0.0000 LINE MINIMIZER BRACKET: DX 4.05278e-06 0.000579879 DU -0.000367852 13.9578 DUDX -268.847 67.7662 47989.1 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 1545.3111 1931.7191 3060.2781 187.8777 -36.7137 -577.5559 0.0000 20435.9244 0.0000 26546.8409 0.0000 26546.8409 26546.8409 0.0000 LINE MINIMIZER BRACKET: DX 3.18657e-06 8.66204e-07 DU -0.00041796 5.01077e-05 DUDX -268.847 -4.17656 67.7662 LINE MINIMIZER REDUCING GRADIENT FROM 34268 TO 34.268 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 1548.0877 1928.1473 3072.8490 190.4931 -36.7914 -585.1713 0.0000 20439.1047 0.0000 26556.7190 0.0000 26556.7190 26556.7190 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000937539 DU 0 9.87814 DUDX -34268 -34268 55239.6 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 1545.0832 1929.3537 3058.3239 188.2924 -36.7444 -580.6802 0.0000 20437.0757 0.0000 26540.7043 0.0000 26540.7043 26540.7043 0.0000 LINE MINIMIZER BRACKET: DX 0.000358533 0.000579006 DU -6.13655 16.0147 DUDX -34268 30.9627 55239.6 LINE MINIMIZER REDUCING GRADIENT FROM 31385.4 TO 31.3854 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 1525.5383 1921.5863 3069.1450 188.8210 -36.7929 -564.3429 0.0000 20439.7043 0.0000 26543.6591 0.0000 26543.6591 26543.6591 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000984857 DU 0 2.95475 DUDX -31385.4 -31385.4 37442.3 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 1534.7947 1924.7720 3058.0916 188.0643 -36.7675 -573.5193 0.0000 20438.2068 0.0000 26533.6427 0.0000 26533.6427 26533.6427 0.0000 LINE MINIMIZER BRACKET: DX 0.000449464 0.000535394 DU -7.06163 10.0164 DUDX -31385.4 -17.9648 37442.3 LINE MINIMIZER REDUCING GRADIENT FROM 32897.7 TO 32.8977 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 0.0225761 s/step 0.261298 days/ns 81.4336 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 1555.9652 1923.4198 3067.5201 187.1068 -36.7837 -598.8151 0.0000 20439.6842 0.0000 26538.0972 0.0000 26538.0972 26538.0972 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000907534 DU 0 4.4545 DUDX -32897.7 -32897.7 42783.1 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 1542.8362 1923.2855 3056.6967 187.1678 -36.7755 -584.8515 0.0000 20438.7814 0.0000 26527.1405 0.0000 26527.1405 26527.1405 0.0000 LINE MINIMIZER BRACKET: DX 0.000394855 0.000512679 DU -6.50218 10.9567 DUDX -32897.7 -16.3073 42783.1 LINE MINIMIZER REDUCING GRADIENT FROM 33829.9 TO 33.8299 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 1546.5682 1917.9938 3067.7139 188.6272 -36.7650 -590.6211 0.0000 20438.8755 0.0000 26532.3925 0.0000 26532.3925 26532.3925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000855657 DU 0 5.25203 DUDX -33829.9 -33829.9 45919 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 1543.2270 1920.1047 3055.9412 187.2911 -36.7719 -587.5175 0.0000 20438.7540 0.0000 26521.0286 0.0000 26521.0286 26521.0286 0.0000 LINE MINIMIZER BRACKET: DX 0.000362125 0.000493532 DU -6.11191 11.3639 DUDX -33829.9 54.6153 45919 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 1543.1096 1920.3608 3055.6569 187.2461 -36.7723 -587.2656 0.0000 20438.7524 0.0000 26521.0879 0.0000 26521.0879 26521.0879 0.0000 LINE MINIMIZER BRACKET: DX 3.62125e-05 0.000493532 DU -0.0593077 11.3639 DUDX -3327.57 54.6153 45919 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 1543.2145 1920.1297 3055.9091 187.2863 -36.7720 -587.4925 0.0000 20438.7539 0.0000 26521.0291 0.0000 26521.0291 26521.0291 0.0000 LINE MINIMIZER BRACKET: DX 3.62125e-06 0.000493532 DU -0.000458861 11.3639 DUDX -283.515 54.6153 45919 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 1543.2251 1920.1085 3055.9363 187.2904 -36.7719 -587.5137 0.0000 20438.7540 0.0000 26521.0286 0.0000 26521.0286 26521.0286 0.0000 LINE MINIMIZER BRACKET: DX 3.0759e-06 5.45352e-07 DU -0.000465792 6.93122e-06 DUDX -283.515 3.69804 54.6153 LINE MINIMIZER REDUCING GRADIENT FROM 30098.3 TO 30.0983 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 1520.9196 1915.7384 3063.9059 188.0255 -36.7529 -563.8912 0.0000 20438.0549 0.0000 26526.0001 0.0000 26526.0001 26526.0001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00093582 DU 0 4.97151 DUDX -30098.3 -30098.3 40720.6 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 1532.4717 1917.2933 3054.3143 187.1543 -36.7647 -577.8161 0.0000 20438.3891 0.0000 26515.0419 0.0000 26515.0419 26515.0419 0.0000 LINE MINIMIZER BRACKET: DX 0.000397712 0.000538108 DU -5.98673 10.9582 DUDX -30098.3 -1.36223 40720.6 LINE MINIMIZER REDUCING GRADIENT FROM 26089.4 TO 26.0894 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 1557.5508 1912.0973 3067.4523 188.0837 -36.7492 -602.3377 0.0000 20437.6776 0.0000 26523.7747 0.0000 26523.7747 26523.7747 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105737 DU 0 8.73287 DUDX -26089.4 -26089.4 42373.5 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 1540.6475 1914.3316 3053.9984 187.0156 -36.7596 -587.4645 0.0000 20438.0532 0.0000 26509.8223 0.0000 26509.8223 26509.8223 0.0000 LINE MINIMIZER BRACKET: DX 0.000401565 0.000655809 DU -5.2196 13.9525 DUDX -26089.4 69.8005 42373.5 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 1539.7558 1914.5735 3053.7354 187.0024 -36.7601 -586.5183 0.0000 20438.0832 0.0000 26509.8719 0.0000 26509.8719 26509.8719 0.0000 LINE MINIMIZER BRACKET: DX 4.01565e-05 0.000655809 DU -0.0496019 13.9525 DUDX -2539.43 69.8005 42373.5 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 1540.5576 1914.3553 3053.9692 187.0140 -36.7596 -587.3701 0.0000 20438.0561 0.0000 26509.8225 0.0000 26509.8225 26509.8225 0.0000 LINE MINIMIZER BRACKET: DX 4.01565e-06 0.000655809 DU -0.000234546 13.9525 DUDX -191.044 69.8005 42373.5 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 1540.6231 1914.3380 3053.9904 187.0152 -36.7596 -587.4388 0.0000 20438.0540 0.0000 26509.8222 0.0000 26509.8222 26509.8222 0.0000 LINE MINIMIZER BRACKET: DX 2.92253e-06 1.09312e-06 DU -0.000280222 4.56758e-05 DUDX -191.044 -1.2034 69.8005 LINE MINIMIZER REDUCING GRADIENT FROM 24505.3 TO 24.5053 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 1545.4097 1907.3894 3068.4320 188.8886 -36.7640 -588.3173 0.0000 20437.6923 0.0000 26522.7307 0.0000 26522.7307 26522.7307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110972 DU 0 12.9084 DUDX -24505.3 -24505.3 47734.9 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 1540.9070 1910.9615 3053.0216 187.1336 -36.7618 -587.9163 0.0000 20437.8671 0.0000 26505.2128 0.0000 26505.2128 26505.2128 0.0000 LINE MINIMIZER BRACKET: DX 0.000376256 0.00073346 DU -4.60946 17.5179 DUDX -24505.3 4.58658 47734.9 LINE MINIMIZER REDUCING GRADIENT FROM 20430 TO 20.43 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 1517.7523 1905.2879 3067.6644 186.4495 -36.7611 -560.5223 0.0000 20437.6482 0.0000 26517.5188 0.0000 26517.5188 26517.5188 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131635 DU 0 12.306 DUDX -20430 -20430 39176.3 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 1531.5120 1907.9904 3052.6498 186.3640 -36.7623 -578.8866 0.0000 20437.7261 0.0000 26500.5934 0.0000 26500.5934 26500.5934 0.0000 LINE MINIMIZER BRACKET: DX 0.00045155 0.000864802 DU -4.61938 16.9254 DUDX -20430 -19.9912 39176.3 LINE MINIMIZER REDUCING GRADIENT FROM 20436.1 TO 20.4361 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 1568.4444 1907.0574 3064.9889 188.5360 -36.7664 -616.1137 0.0000 20437.1405 0.0000 26513.2870 0.0000 26513.2870 26513.2870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130832 DU 0 12.6936 DUDX -20436.1 -20436.1 39765.2 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 1542.6145 1906.6694 3051.4568 186.6474 -36.7644 -592.0133 0.0000 20437.4565 0.0000 26496.0669 0.0000 26496.0669 26496.0669 0.0000 LINE MINIMIZER BRACKET: DX 0.000443571 0.00086475 DU -4.52651 17.2201 DUDX -20436.1 21.0511 39765.2 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 1541.4389 1906.7551 3051.3274 186.5981 -36.7642 -590.7243 0.0000 20437.4802 0.0000 26496.1113 0.0000 26496.1113 26496.1113 0.0000 LINE MINIMIZER BRACKET: DX 4.43571e-05 0.00086475 DU -0.0443741 17.2201 DUDX -2022.96 21.0511 39765.2 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 1542.4963 1906.6775 3051.4414 186.6423 -36.7644 -591.8846 0.0000 20437.4589 0.0000 26496.0672 0.0000 26496.0672 26496.0672 0.0000 LINE MINIMIZER BRACKET: DX 4.43571e-06 0.00086475 DU -0.000358613 17.2201 DUDX -183.33 21.0511 39765.2 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 1542.6022 1906.6702 3051.4552 186.6469 -36.7644 -592.0000 0.0000 20437.4567 0.0000 26496.0668 0.0000 26496.0668 26496.0668 0.0000 LINE MINIMIZER BRACKET: DX 3.97752e-06 4.58186e-07 DU -0.000393039 3.44263e-05 DUDX -183.33 -0.0603536 21.0511 LINE MINIMIZER REDUCING GRADIENT FROM 21153.4 TO 21.1534 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 1532.5952 1902.2517 3063.2145 188.2980 -36.7839 -580.7938 0.0000 20435.4102 0.0000 26504.1920 0.0000 26504.1920 26504.1920 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125706 DU 0 8.12519 DUDX -21153.4 -21153.4 34063.8 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 1537.4197 1903.9960 3050.9601 186.7670 -36.7727 -587.9858 0.0000 20436.5916 0.0000 26490.9758 0.0000 26490.9758 26490.9758 0.0000 LINE MINIMIZER BRACKET: DX 0.000481427 0.000775637 DU -5.091 13.2162 DUDX -21153.4 2.99098 34063.8 LINE MINIMIZER REDUCING GRADIENT FROM 24184.2 TO 24.1842 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 1518.6700 1901.8114 3060.1249 188.8734 -36.7798 -568.2642 0.0000 20433.4428 0.0000 26497.8785 0.0000 26497.8785 26497.8785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109564 DU 0 6.90265 DUDX -24184.2 -24184.2 36818 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 1528.7936 1902.3033 3049.5324 187.1462 -36.7765 -580.5387 0.0000 20435.2567 0.0000 26485.7171 0.0000 26485.7171 26485.7171 0.0000 LINE MINIMIZER BRACKET: DX 0.000434604 0.000661036 DU -5.25872 12.1614 DUDX -24184.2 -10.2634 36818 LINE MINIMIZER REDUCING GRADIENT FROM 27388.1 TO 27.3881 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 1555.7737 1898.4922 3062.7285 188.9361 -36.7775 -609.2540 0.0000 20431.3033 0.0000 26491.2024 0.0000 26491.2024 26491.2024 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000965518 DU 0 5.48525 DUDX -27388.1 -27388.1 38478 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 1538.9162 1899.9788 3050.0685 187.4306 -36.7778 -592.8823 0.0000 20433.5314 0.0000 26480.2655 0.0000 26480.2655 26480.2655 0.0000 LINE MINIMIZER BRACKET: DX 0.000399823 0.000565695 DU -5.45165 10.9369 DUDX -27388.1 81.82 38478 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 1537.8373 1900.1638 3049.6990 187.3731 -36.7777 -591.6770 0.0000 20433.6983 0.0000 26480.3168 0.0000 26480.3168 26480.3168 0.0000 LINE MINIMIZER BRACKET: DX 3.99823e-05 0.000565695 DU -0.0513407 10.9369 DUDX -2654.97 81.82 38478 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 1538.8076 1899.9968 3050.0284 187.4246 -36.7778 -592.7621 0.0000 20433.5480 0.0000 26480.2656 0.0000 26480.2656 26480.2656 0.0000 LINE MINIMIZER BRACKET: DX 3.99823e-06 0.000565695 DU -0.000175889 10.9369 DUDX -191.748 81.82 38478 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 1538.8809 1899.9846 3050.0554 187.4287 -36.7778 -592.8432 0.0000 20433.5368 0.0000 26480.2654 0.0000 26480.2654 26480.2654 0.0000 LINE MINIMIZER BRACKET: DX 2.69813e-06 1.3001e-06 DU -0.000237721 6.18317e-05 DUDX -191.748 -7.13335 81.82 LINE MINIMIZER REDUCING GRADIENT FROM 30155.3 TO 30.1553 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 1538.3072 1898.8365 3056.0873 187.8686 -36.7989 -592.3352 0.0000 20429.8142 0.0000 26481.7798 0.0000 26481.7798 26481.7798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00087554 DU 0 1.51438 DUDX -30155.3 -30155.3 33705.4 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 1537.5595 1898.6569 3048.4929 187.2310 -36.7887 -592.8231 0.0000 20431.6843 0.0000 26474.0128 0.0000 26474.0128 26474.0128 0.0000 LINE MINIMIZER BRACKET: DX 0.000414022 0.000461517 DU -6.2526 7.76698 DUDX -30155.3 -21.0211 33705.4 LINE MINIMIZER REDUCING GRADIENT FROM 31494.5 TO 31.4945 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 1518.8961 1894.3045 3058.0372 189.0826 -36.8111 -573.4170 0.0000 20428.7042 0.0000 26478.7965 0.0000 26478.7965 26478.7965 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000840185 DU 0 4.78369 DUDX -31494.5 -31494.5 42769.5 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 1528.5919 1896.0170 3047.6456 187.5685 -36.7991 -584.9383 0.0000 20430.3314 0.0000 26468.4170 0.0000 26468.4170 26468.4170 0.0000 LINE MINIMIZER BRACKET: DX 0.000355775 0.00048441 DU -5.59583 10.3795 DUDX -31494.5 30.4212 42769.5 LINE MINIMIZER REDUCING GRADIENT FROM 25214.2 TO 25.2142 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 1556.3981 1895.7264 3055.9748 190.4029 -36.8182 -615.4199 0.0000 20428.7817 0.0000 26475.0459 0.0000 26475.0459 26475.0459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105688 DU 0 6.62887 DUDX -25214.2 -25214.2 37471.7 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 1538.3671 1895.0347 3046.2174 188.2644 -36.8077 -597.5862 0.0000 20429.6207 0.0000 26463.1104 0.0000 26463.1104 26463.1104 0.0000 LINE MINIMIZER BRACKET: DX 0.000423175 0.000633707 DU -5.3066 11.9355 DUDX -25214.2 93.5665 37471.7 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 1537.3081 1895.0810 3046.0710 188.1684 -36.8069 -596.3482 0.0000 20429.6863 0.0000 26463.1597 0.0000 26463.1597 26463.1597 0.0000 LINE MINIMIZER BRACKET: DX 4.23175e-05 0.000633707 DU -0.0493198 11.9355 DUDX -2425.5 93.5665 37471.7 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 1538.2604 1895.0388 3046.1999 188.2545 -36.8076 -597.4626 0.0000 20429.6272 0.0000 26463.1105 0.0000 26463.1105 26463.1105 0.0000 LINE MINIMIZER BRACKET: DX 4.23175e-06 0.000633707 DU -0.000153036 11.9355 DUDX -158.199 93.5665 37471.7 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 1538.3286 1895.0362 3046.2110 188.2608 -36.8077 -597.5416 0.0000 20429.6230 0.0000 26463.1103 0.0000 26463.1103 26463.1103 0.0000 LINE MINIMIZER BRACKET: DX 2.7057e-06 1.52605e-06 DU -0.000273953 0.000120917 DUDX -158.199 2.77868 93.5665 LINE MINIMIZER REDUCING GRADIENT FROM 22915.7 TO 22.9157 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 1530.5380 1893.5797 3061.5948 187.9648 -36.7977 -591.2060 0.0000 20429.2029 0.0000 26474.8765 0.0000 26474.8765 26474.8765 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118352 DU 0 11.7663 DUDX -22915.7 -22915.7 42911 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 1534.1775 1893.5967 3046.2169 187.6492 -36.8052 -595.8547 0.0000 20429.3892 0.0000 26458.3696 0.0000 26458.3696 26458.3696 0.0000 LINE MINIMIZER BRACKET: DX 0.000412712 0.000770813 DU -4.74067 16.5069 DUDX -22915.7 -40.1305 42911 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 1533.5721 1893.4383 3046.8527 187.5953 -36.8046 -595.4781 0.0000 20429.3559 0.0000 26458.5316 0.0000 26458.5316 26458.5316 0.0000 LINE MINIMIZER BRACKET: DX 0.000412712 7.70813e-05 DU -4.74067 0.161972 DUDX -22915.7 -40.1305 4243.18 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 1534.1146 1893.5793 3046.2715 187.6429 -36.8051 -595.8179 0.0000 20429.3857 0.0000 26458.3709 0.0000 26458.3709 26458.3709 0.0000 LINE MINIMIZER BRACKET: DX 0.000412712 7.70813e-06 DU -4.74067 0.00131099 DUDX -22915.7 -40.1305 388.062 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 1534.1712 1893.5949 3046.2223 187.6485 -36.8052 -595.8510 0.0000 20429.3888 0.0000 26458.3695 0.0000 26458.3695 26458.3695 0.0000 LINE MINIMIZER BRACKET: DX 7.70813e-07 6.93732e-06 DU -3.94931e-05 0.00135049 DUDX -40.1305 2.68723 388.062 LINE MINIMIZER REDUCING GRADIENT FROM 22769.2 TO 22.7692 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 1517.4254 1890.5828 3063.4192 188.8466 -36.7746 -578.9397 0.0000 20429.6777 0.0000 26474.2374 0.0000 26474.2374 26474.2374 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121518 DU 0 15.8679 DUDX -22769.2 -22769.2 48846.7 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 1527.3728 1891.6928 3045.9632 187.4697 -36.7965 -591.1180 0.0000 20429.3937 0.0000 26453.9777 0.0000 26453.9777 26453.9777 0.0000 LINE MINIMIZER BRACKET: DX 0.00038614 0.00082904 DU -4.39185 20.2598 DUDX -22769.2 15.6617 48846.7 LINE MINIMIZER REDUCING GRADIENT FROM 21220.8 TO 21.2208 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 1551.5243 1890.0345 3059.7706 187.3922 -36.8000 -615.2033 0.0000 20429.6836 0.0000 26466.4018 0.0000 26466.4018 26466.4018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133251 DU 0 12.4241 DUDX -21220.8 -21220.8 39744.7 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 1534.1804 1890.0389 3045.5000 186.9019 -36.7989 -600.1435 0.0000 20429.3993 0.0000 26449.0781 0.0000 26449.0781 26449.0781 0.0000 LINE MINIMIZER BRACKET: DX 0.000462877 0.00086963 DU -4.89963 17.3238 DUDX -21220.8 38.9689 39744.7 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 1533.4239 1890.1528 3045.2936 186.9326 -36.7987 -599.2730 0.0000 20429.3940 0.0000 26449.1253 0.0000 26449.1253 26449.1253 0.0000 LINE MINIMIZER BRACKET: DX 4.62877e-05 0.00086963 DU -0.0472137 17.3238 DUDX -2083.73 38.9689 39744.7 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 1534.1040 1890.0498 3045.4768 186.9047 -36.7988 -600.0568 0.0000 20429.3986 0.0000 26449.0783 0.0000 26449.0783 26449.0783 0.0000 LINE MINIMIZER BRACKET: DX 4.62877e-06 0.00086963 DU -0.000238169 17.3238 DUDX -173.264 38.9689 39744.7 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 1534.1639 1890.0413 3045.4949 186.9025 -36.7988 -600.1248 0.0000 20429.3991 0.0000 26449.0780 0.0000 26449.0780 26449.0780 0.0000 LINE MINIMIZER BRACKET: DX 3.63135e-06 9.97412e-07 DU -0.000298615 6.04456e-05 DUDX -173.264 -6.76281 38.9689 LINE MINIMIZER REDUCING GRADIENT FROM 22194.6 TO 22.1946 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 1529.8040 1884.2027 3062.5374 189.4101 -36.7956 -594.3087 0.0000 20430.4937 0.0000 26465.3436 0.0000 26465.3436 26465.3436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130406 DU 0 16.2656 DUDX -22194.6 -22194.6 47023.7 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 1531.3887 1887.0338 3044.8683 187.1121 -36.7989 -598.8060 0.0000 20429.6555 0.0000 26444.4534 0.0000 26444.4534 26444.4534 0.0000 LINE MINIMIZER BRACKET: DX 0.000417436 0.000886621 DU -4.62465 20.8902 DUDX -22194.6 31.8775 47023.7 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 1531.6080 1887.2864 3044.6717 187.0660 -36.7990 -598.9606 0.0000 20429.6259 0.0000 26444.4984 0.0000 26444.4984 26444.4984 0.0000 LINE MINIMIZER BRACKET: DX 4.17436e-05 0.000886621 DU -0.0450166 20.8902 DUDX -2189.08 31.8775 47023.7 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 1531.4100 1887.0585 3044.8460 187.1072 -36.7989 -598.8217 0.0000 20429.6525 0.0000 26444.4537 0.0000 26444.4537 26444.4537 0.0000 LINE MINIMIZER BRACKET: DX 4.17436e-06 0.000886621 DU -0.00035227 20.8902 DUDX -190.196 31.8775 47023.7 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 1531.3916 1887.0372 3044.8652 187.1114 -36.7989 -598.8082 0.0000 20429.6552 0.0000 26444.4534 0.0000 26444.4534 26444.4534 0.0000 LINE MINIMIZER BRACKET: DX 5.72253e-07 0.000886621 DU -6.73103e-05 20.8902 DUDX 1.43425 31.8775 47023.7 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 1531.3887 1887.0338 3044.8683 187.1121 -36.7989 -598.8060 0.0000 20429.6555 0.0000 26444.4534 0.0000 26444.4534 26444.4534 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 22218.9 TO 22.2189 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 1522.4561 1886.7073 3065.7563 186.1285 -36.7994 -587.9873 0.0000 20430.2890 0.0000 26466.5504 0.0000 26466.5504 26466.5504 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133169 DU 0 22.097 DUDX -22218.9 -22218.9 55290.3 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 1527.1715 1885.6138 3044.4181 186.2157 -36.8002 -596.1387 0.0000 20429.7445 0.0000 26440.2247 0.0000 26440.2247 26440.2247 0.0000 LINE MINIMIZER BRACKET: DX 0.000381179 0.000950512 DU -4.22864 26.3256 DUDX -22218.9 28.7303 55290.3 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 1527.5336 1885.7079 3044.2301 186.2830 -36.8001 -596.4208 0.0000 20429.7323 0.0000 26440.2660 0.0000 26440.2660 26440.2660 0.0000 LINE MINIMIZER BRACKET: DX 3.81179e-05 0.000950512 DU -0.0413347 26.3256 DUDX -2195.08 28.7303 55290.3 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 1527.2071 1885.6227 3044.3970 186.2222 -36.8002 -596.1671 0.0000 20429.7433 0.0000 26440.2250 0.0000 26440.2250 26440.2250 0.0000 LINE MINIMIZER BRACKET: DX 3.81179e-06 0.000950512 DU -0.000335879 26.3256 DUDX -193.634 28.7303 55290.3 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 1527.1759 1885.6149 3044.4155 186.2165 -36.8002 -596.1422 0.0000 20429.7444 0.0000 26440.2247 0.0000 26440.2247 26440.2247 0.0000 LINE MINIMIZER BRACKET: DX 3.34316e-06 4.68623e-07 DU -0.000344841 8.9622e-06 DUDX -193.634 1.39261 28.7303 LINE MINIMIZER REDUCING GRADIENT FROM 16502.5 TO 16.5025 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 1568.4802 1887.7115 3072.2714 186.8168 -36.7759 -640.9719 0.0000 20430.0791 0.0000 26467.6112 0.0000 26467.6112 26467.6112 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185824 DU 0 27.3865 DUDX -16502.5 -16502.5 45902 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 1536.3005 1884.8382 3044.9406 185.6757 -36.7949 -608.5219 0.0000 20429.7387 0.0000 26436.1768 0.0000 26436.1768 26436.1768 0.0000 LINE MINIMIZER BRACKET: DX 0.000490802 0.00136744 DU -4.04787 31.4344 DUDX -16502.5 9.29516 45902 LINE MINIMIZER REDUCING GRADIENT FROM 18487.2 TO 18.4872 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 1506.9806 1887.8332 3071.2739 188.5550 -36.8004 -580.7497 0.0000 20429.1323 0.0000 26466.2250 0.0000 26466.2250 26466.2250 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170958 DU 0 30.0481 DUDX -18487.2 -18487.2 53578.7 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 1527.0513 1884.3420 3044.2749 185.7139 -36.7976 -601.9483 0.0000 20429.4860 0.0000 26432.1223 0.0000 26432.1223 26432.1223 0.0000 LINE MINIMIZER BRACKET: DX 0.000438191 0.00127139 DU -4.05457 34.1027 DUDX -18487.2 -8.55912 53578.7 LINE MINIMIZER REDUCING GRADIENT FROM 23375 TO 23.375 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 1525.0014 1889.7642 3062.7241 185.6623 -36.8096 -600.9855 0.0000 20428.7719 0.0000 26454.1288 0.0000 26454.1288 26454.1288 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138652 DU 0 22.0065 DUDX -23375 -23375 55009.5 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 1524.6949 1884.4873 3042.7950 185.0187 -36.8027 -602.0483 0.0000 20429.1586 0.0000 26427.3036 0.0000 26427.3036 26427.3036 0.0000 LINE MINIMIZER BRACKET: DX 0.000412898 0.00097362 DU -4.81866 26.8252 DUDX -23375 30.7774 55009.5 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 1524.8640 1884.4167 3042.6757 185.0623 -36.8022 -602.0529 0.0000 20429.1871 0.0000 26427.3507 0.0000 26427.3507 26427.3507 0.0000 LINE MINIMIZER BRACKET: DX 4.12898e-05 0.00097362 DU -0.0470913 26.8252 DUDX -2308.26 30.7774 55009.5 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 1524.7111 1884.4797 3042.7804 185.0228 -36.8026 -602.0489 0.0000 20429.1615 0.0000 26427.3040 0.0000 26427.3040 26427.3040 0.0000 LINE MINIMIZER BRACKET: DX 4.12898e-06 0.00097362 DU -0.000399696 26.8252 DUDX -203.106 30.7774 55009.5 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 1524.6968 1884.4864 3042.7932 185.0192 -36.8027 -602.0484 0.0000 20429.1590 0.0000 26427.3036 0.0000 26427.3036 26427.3036 0.0000 LINE MINIMIZER BRACKET: DX 4.98037e-07 0.00097362 DU -2.39312e-05 26.8252 DUDX 2.56622 30.7774 55009.5 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 1524.6949 1884.4873 3042.7950 185.0187 -36.8027 -602.0483 0.0000 20429.1586 0.0000 26427.3036 0.0000 26427.3036 26427.3036 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 20919.2 TO 20.9192 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 1578.0236 1880.9637 3074.5853 185.8775 -36.8189 -653.0316 0.0000 20428.0134 0.0000 26457.6131 0.0000 26457.6131 26457.6131 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153595 DU 0 30.3095 DUDX -20919.2 -20919.2 60104.4 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 1536.4772 1882.2528 3043.8684 184.6211 -36.8082 -615.9811 0.0000 20428.7585 0.0000 26423.1886 0.0000 26423.1886 26423.1886 0.0000 LINE MINIMIZER BRACKET: DX 0.000395189 0.00114076 DU -4.11501 34.4245 DUDX -20919.2 79.171 60104.4 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 1535.2387 1882.4349 3043.5379 184.6414 -36.8077 -614.6136 0.0000 20428.7953 0.0000 26423.2269 0.0000 26423.2269 26423.2269 0.0000 LINE MINIMIZER BRACKET: DX 3.95189e-05 0.00114076 DU -0.0382749 34.4245 DUDX -2016.8 79.171 60104.4 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 1536.3527 1882.2706 3043.8331 184.6229 -36.8082 -615.8446 0.0000 20428.7621 0.0000 26423.1887 0.0000 26423.1887 26423.1887 0.0000 LINE MINIMIZER BRACKET: DX 3.95189e-06 0.00114076 DU -9.31232e-05 34.4245 DUDX -130.388 79.171 60104.4 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 1536.4292 1882.2596 3043.8547 184.6218 -36.8082 -615.9285 0.0000 20428.7599 0.0000 26423.1885 0.0000 26423.1885 26423.1885 0.0000 LINE MINIMIZER BRACKET: DX 2.42917e-06 1.52273e-06 DU -0.000175781 8.26578e-05 DUDX -130.388 -1.57432 79.171 LINE MINIMIZER REDUCING GRADIENT FROM 18942.8 TO 18.9428 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 1503.7067 1881.2776 3066.5152 188.0693 -36.8707 -575.9499 0.0000 20428.6120 0.0000 26455.3603 0.0000 26455.3603 26455.3603 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163563 DU 0 32.1718 DUDX -18942.8 -18942.8 58203 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 1526.4038 1880.8301 3042.4510 184.7359 -36.8248 -606.8290 0.0000 20428.6290 0.0000 26419.3959 0.0000 26419.3959 26419.3959 0.0000 LINE MINIMIZER BRACKET: DX 0.000401213 0.00123442 DU -3.79258 35.9644 DUDX -18942.8 32.1228 58203 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 1527.3480 1880.9383 3042.3864 184.7030 -36.8231 -607.7591 0.0000 20428.6393 0.0000 26419.4326 0.0000 26419.4326 26419.4326 0.0000 LINE MINIMIZER BRACKET: DX 4.01213e-05 0.00123442 DU -0.0367182 35.9644 DUDX -1863.81 32.1228 58203 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 1526.4976 1880.8405 3042.4425 184.7324 -36.8246 -606.9222 0.0000 20428.6299 0.0000 26419.3961 0.0000 26419.3961 26419.3961 0.0000 LINE MINIMIZER BRACKET: DX 4.01213e-06 0.00123442 DU -0.000223664 35.9644 DUDX -157.447 32.1228 58203 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 1526.4209 1880.8320 3042.4494 184.7353 -36.8247 -606.8460 0.0000 20428.6291 0.0000 26419.3959 0.0000 26419.3959 26419.3959 0.0000 LINE MINIMIZER BRACKET: DX 3.27877e-06 7.33365e-07 DU -0.000279401 5.5737e-05 DUDX -157.447 -2.52761 32.1228 LINE MINIMIZER REDUCING GRADIENT FROM 18269.2 TO 18.2692 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 1526.3045 1878.3610 3076.8668 187.7120 -36.8911 -603.8627 0.0000 20429.6494 0.0000 26458.1399 0.0000 26458.1399 26458.1399 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163493 DU 0 38.744 DUDX -18269.2 -18269.2 65264.2 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 1524.7861 1879.1819 3042.0980 184.7288 -36.8403 -606.5661 0.0000 20428.7703 0.0000 26416.1588 0.0000 26416.1588 26416.1588 0.0000 LINE MINIMIZER BRACKET: DX 0.000355863 0.00127907 DU -3.23708 41.9811 DUDX -18269.2 75.0219 65264.2 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 1524.9094 1879.3191 3041.9349 184.7131 -36.8387 -606.6032 0.0000 20428.7542 0.0000 26416.1888 0.0000 26416.1888 26416.1888 0.0000 LINE MINIMIZER BRACKET: DX 3.55863e-05 0.00127907 DU -0.0299795 41.9811 DUDX -1758.57 75.0219 65264.2 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 1524.7980 1879.1953 3042.0797 184.7271 -36.8401 -606.5699 0.0000 20428.7688 0.0000 26416.1589 0.0000 26416.1589 26416.1589 0.0000 LINE MINIMIZER BRACKET: DX 3.55863e-06 0.00127907 DU -0.000118416 41.9811 DUDX -108.319 75.0219 65264.2 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 1524.7902 1879.1865 3042.0916 184.7282 -36.8402 -606.5674 0.0000 20428.7698 0.0000 26416.1587 0.0000 26416.1587 26416.1587 0.0000 LINE MINIMIZER BRACKET: DX 2.32603e-06 1.2326e-06 DU -0.000155769 3.73537e-05 DUDX -108.319 11.5186 75.0219 LINE MINIMIZER REDUCING GRADIENT FROM 17606.5 TO 17.6065 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 1570.7304 1881.7094 3064.8486 187.2528 -36.9090 -652.3348 0.0000 20430.2807 0.0000 26445.5780 0.0000 26445.5780 26445.5780 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163657 DU 0 29.4192 DUDX -17606.5 -17606.5 53606.1 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 1534.4742 1878.6216 3041.0781 184.7246 -36.8584 -618.5079 0.0000 20429.0610 0.0000 26412.5932 0.0000 26412.5932 26412.5932 0.0000 LINE MINIMIZER BRACKET: DX 0.000404892 0.00123168 DU -3.56555 32.9848 DUDX -17606.5 -4.19805 53606.1 LINE MINIMIZER REDUCING GRADIENT FROM 16359.2 TO 16.3592 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 1498.2328 1877.7525 3060.5152 185.2857 -36.9075 -580.9443 0.0000 20429.6620 0.0000 26433.5965 0.0000 26433.5965 26433.5965 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170326 DU 0 21.0033 DUDX -16359.2 -16359.2 41050.3 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 1522.2485 1877.0999 3041.1360 184.3297 -36.8737 -608.4618 0.0000 20429.1452 0.0000 26408.6238 0.0000 26408.6238 26408.6238 0.0000 LINE MINIMIZER BRACKET: DX 0.000485596 0.00121766 DU -3.96942 24.9727 DUDX -16359.2 2.14509 41050.3 LINE MINIMIZER REDUCING GRADIENT FROM 19055 TO 19.055 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 1530.0130 1877.4227 3061.7354 188.7041 -36.9173 -618.1690 0.0000 20428.5878 0.0000 26431.3768 0.0000 26431.3768 26431.3768 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142354 DU 0 22.753 DUDX -19055 -19055 51239 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 1523.0941 1876.1905 3040.2646 184.9514 -36.8867 -611.6064 0.0000 20428.9119 0.0000 26404.9193 0.0000 26404.9193 26404.9193 0.0000 LINE MINIMIZER BRACKET: DX 0.000387085 0.00103646 DU -3.70444 26.4575 DUDX -19055 -73.0445 51239 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 1523.4800 1876.0739 3040.8471 185.1900 -36.8901 -612.3845 0.0000 20428.8596 0.0000 26405.1759 0.0000 26405.1759 26405.1759 0.0000 LINE MINIMIZER BRACKET: DX 0.000387085 0.000103646 DU -3.70444 0.256585 DUDX -19055 -73.0445 5026.07 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 1523.1296 1876.1764 3040.3073 184.9739 -36.8871 -611.6854 0.0000 20428.9064 0.0000 26404.9212 0.0000 26404.9212 26404.9212 0.0000 LINE MINIMIZER BRACKET: DX 0.000387085 1.03646e-05 DU -3.70444 0.00186409 DUDX -19055 -73.0445 436.518 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 1523.0992 1876.1884 3040.2706 184.9547 -36.8868 -611.6178 0.0000 20428.9110 0.0000 26404.9193 0.0000 26404.9193 26404.9193 0.0000 LINE MINIMIZER BRACKET: DX 1.49681e-06 8.86778e-06 DU -7.62058e-05 0.00194029 DUDX -73.0445 0.5396 436.518 LINE MINIMIZER REDUCING GRADIENT FROM 17551.1 TO 17.5511 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 1556.5276 1879.1698 3053.1820 186.8235 -36.9553 -643.0830 0.0000 20426.8586 0.0000 26422.5231 0.0000 26422.5231 26422.5231 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150585 DU 0 17.6038 DUDX -17551.1 -17551.1 40835.7 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 1531.4645 1876.0402 3039.0357 184.9865 -36.9087 -621.8610 0.0000 20428.2090 0.0000 26400.9663 0.0000 26400.9663 26400.9663 0.0000 LINE MINIMIZER BRACKET: DX 0.000451914 0.00105393 DU -3.95299 21.5568 DUDX -17551.1 38.6937 40835.7 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 0.0222012 s/step 0.256959 days/ns 81.4336 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 1530.5641 1876.0147 3038.9613 184.9629 -36.9065 -620.8681 0.0000 20428.2759 0.0000 26401.0041 0.0000 26401.0041 26401.0041 0.0000 LINE MINIMIZER BRACKET: DX 4.51914e-05 0.00105393 DU -0.0378402 21.5568 DUDX -1715.56 38.6937 40835.7 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 1531.3738 1876.0373 3039.0263 184.9840 -36.9085 -621.7621 0.0000 20428.2156 0.0000 26400.9665 0.0000 26400.9665 26400.9665 0.0000 LINE MINIMIZER BRACKET: DX 4.51914e-06 0.00105393 DU -0.000215905 21.5568 DUDX -136.683 38.6937 40835.7 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 1531.4442 1876.0395 3039.0336 184.9859 -36.9086 -621.8389 0.0000 20428.2104 0.0000 26400.9662 0.0000 26400.9662 26400.9662 0.0000 LINE MINIMIZER BRACKET: DX 3.50802e-06 1.01112e-06 DU -0.000274123 5.8218e-05 DUDX -136.683 -0.54447 38.6937 LINE MINIMIZER REDUCING GRADIENT FROM 17712 TO 17.712 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 1495.2780 1871.6881 3055.3717 184.5622 -36.9675 -576.2039 0.0000 20425.6729 0.0000 26419.4014 0.0000 26419.4014 26419.4014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145753 DU 0 18.4352 DUDX -17712 -17712 43444.1 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 1519.3446 1873.7578 3038.9675 184.3467 -36.9270 -609.7144 0.0000 20427.3882 0.0000 26397.1634 0.0000 26397.1634 26397.1634 0.0000 LINE MINIMIZER BRACKET: DX 0.000425158 0.00103237 DU -3.80283 22.238 DUDX -17712 -141.148 43444.1 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 1516.5972 1873.3298 3039.5486 184.2556 -36.9313 -606.6279 0.0000 20427.1986 0.0000 26397.3706 0.0000 26397.3706 26397.3706 0.0000 LINE MINIMIZER BRACKET: DX 0.000425158 0.000103237 DU -3.80283 0.207212 DUDX -17712 -141.148 4158.16 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 1519.0665 1873.7128 3039.0151 184.3365 -36.9275 -609.4083 0.0000 20427.3691 0.0000 26397.1642 0.0000 26397.1642 26397.1642 0.0000 LINE MINIMIZER BRACKET: DX 0.000425158 1.03237e-05 DU -3.80283 0.000775426 DUDX -17712 -141.148 288.204 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 1519.2537 1873.7431 3038.9828 184.3434 -36.9272 -609.6146 0.0000 20427.3820 0.0000 26397.1631 0.0000 26397.1631 26397.1631 0.0000 LINE MINIMIZER BRACKET: DX 3.36904e-06 6.95468e-06 DU -0.000257554 0.00103298 DUDX -141.148 -1.04745 288.204 LINE MINIMIZER REDUCING GRADIENT FROM 17729.7 TO 17.7297 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1535.1610 1874.6604 3052.1723 186.1960 -36.9928 -620.9506 0.0000 20424.8648 0.0000 26415.1111 0.0000 26415.1111 26415.1111 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142521 DU 0 17.948 DUDX -17729.7 -17729.7 42834.5 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 1522.5060 1873.0251 3037.7127 184.3854 -36.9476 -613.7729 0.0000 20426.5663 0.0000 26393.4750 0.0000 26393.4750 26393.4750 0.0000 LINE MINIMIZER BRACKET: DX 0.000416656 0.00100855 DU -3.68809 21.6361 DUDX -17729.7 22.3165 42834.5 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 1522.1294 1873.0602 3037.6480 184.3626 -36.9456 -613.3885 0.0000 20426.6450 0.0000 26393.5111 0.0000 26393.5111 26393.5111 0.0000 LINE MINIMIZER BRACKET: DX 4.16656e-05 0.00100855 DU -0.0361027 21.6361 DUDX -1751.75 22.3165 42834.5 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 1522.4679 1873.0282 3037.7043 184.3830 -36.9474 -613.7347 0.0000 20426.5742 0.0000 26393.4754 0.0000 26393.4754 26393.4754 0.0000 LINE MINIMIZER BRACKET: DX 4.16656e-06 0.00100855 DU -0.000309491 21.6361 DUDX -155.078 22.3165 42834.5 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 1522.5016 1873.0254 3037.7117 184.3851 -36.9476 -613.7685 0.0000 20426.5673 0.0000 26393.4751 0.0000 26393.4751 26393.4751 0.0000 LINE MINIMIZER BRACKET: DX 4.81296e-07 0.00100855 DU -2.11945e-05 21.6361 DUDX 1.82466 22.3165 42834.5 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 1522.5060 1873.0251 3037.7127 184.3854 -36.9476 -613.7729 0.0000 20426.5663 0.0000 26393.4750 0.0000 26393.4750 26393.4750 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 18931.2 TO 18.9312 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 1559.0345 1871.9607 3051.2843 185.4326 -36.9975 -645.7496 0.0000 20423.9787 0.0000 26408.9437 0.0000 26408.9437 26408.9437 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013091 DU 0 15.4687 DUDX -18931.2 -18931.2 42549.7 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 1532.2811 1871.6560 3037.1402 184.2272 -36.9641 -624.3677 0.0000 20425.6886 0.0000 26389.6613 0.0000 26389.6613 26389.6613 0.0000 LINE MINIMIZER BRACKET: DX 0.000403006 0.000906092 DU -3.81376 19.2824 DUDX -18931.2 3.9845 42549.7 LINE MINIMIZER REDUCING GRADIENT FROM 16898.3 TO 16.8983 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 1492.8404 1867.2965 3049.3823 186.7012 -36.9921 -577.2046 0.0000 20422.7858 0.0000 26404.8094 0.0000 26404.8094 26404.8094 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144213 DU 0 15.1481 DUDX -16898.3 -16898.3 38126.4 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 1518.6549 1869.2856 3036.4144 184.4685 -36.9740 -610.6775 0.0000 20424.7112 0.0000 26385.8832 0.0000 26385.8832 26385.8832 0.0000 LINE MINIMIZER BRACKET: DX 0.000444661 0.000997465 DU -3.77805 18.9262 DUDX -16898.3 -73.0191 38126.4 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 1515.7773 1868.8793 3036.8005 184.5868 -36.9760 -607.5048 0.0000 20424.5019 0.0000 26386.0649 0.0000 26386.0649 26386.0649 0.0000 LINE MINIMIZER BRACKET: DX 0.000444661 9.97465e-05 DU -3.77805 0.181673 DUDX -16898.3 -73.0191 3718.86 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 1518.3642 1869.2429 3036.4439 184.4793 -36.9742 -610.3619 0.0000 20424.6902 0.0000 26385.8844 0.0000 26385.8844 26385.8844 0.0000 LINE MINIMIZER BRACKET: DX 0.000444661 9.97465e-06 DU -3.77805 0.00119863 DUDX -16898.3 -73.0191 305.897 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 1518.5999 1869.2775 3036.4198 184.4706 -36.9740 -610.6179 0.0000 20424.7073 0.0000 26385.8832 0.0000 26385.8832 26385.8832 0.0000 LINE MINIMIZER BRACKET: DX 1.88507e-06 8.08958e-06 DU -4.4151e-05 0.00124278 DUDX -73.0191 -1.41379 305.897 LINE MINIMIZER REDUCING GRADIENT FROM 14896.5 TO 14.8965 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 1560.4843 1872.5281 3052.0469 183.7468 -37.0117 -648.4290 0.0000 20420.7213 0.0000 26404.0868 0.0000 26404.0868 26404.0868 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160785 DU 0 18.2036 DUDX -14896.5 -14896.5 37869.5 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 1528.9219 1869.2285 3035.9210 183.8054 -36.9858 -621.9377 0.0000 20423.4962 0.0000 26382.4495 0.0000 26382.4495 26382.4495 0.0000 LINE MINIMIZER BRACKET: DX 0.00045677 0.00115108 DU -3.43372 21.6374 DUDX -14896.5 -110.067 37869.5 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 1531.7201 1869.3378 3036.4054 183.6954 -36.9887 -624.7181 0.0000 20423.2008 0.0000 26382.6527 0.0000 26382.6527 26382.6527 0.0000 LINE MINIMIZER BRACKET: DX 0.00045677 0.000115108 DU -3.43372 0.203232 DUDX -14896.5 -110.067 3642.44 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 1529.1981 1869.2373 3035.9584 183.7933 -36.9861 -622.2170 0.0000 20423.4665 0.0000 26382.4504 0.0000 26382.4504 26382.4504 0.0000 LINE MINIMIZER BRACKET: DX 0.00045677 1.15108e-05 DU -3.43372 0.000939367 DUDX -14896.5 -110.067 264.705 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 1529.0011 1869.2310 3035.9315 183.8019 -36.9859 -622.0179 0.0000 20423.4876 0.0000 26382.4493 0.0000 26382.4493 26382.4493 0.0000 LINE MINIMIZER BRACKET: DX 3.305e-06 8.20583e-06 DU -0.000170444 0.00110981 DUDX -110.067 -2.47307 264.705 LINE MINIMIZER REDUCING GRADIENT FROM 15875.9 TO 15.8759 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 1533.1114 1868.2610 3054.6880 188.3386 -37.0269 -622.0147 0.0000 20419.4961 0.0000 26404.8533 0.0000 26404.8533 26404.8533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00148739 DU 0 22.4041 DUDX -15875.9 -15875.9 46183.5 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 1528.8737 1868.1811 3034.8972 184.3846 -36.9975 -622.3239 0.0000 20422.3906 0.0000 26379.4059 0.0000 26379.4059 26379.4059 0.0000 LINE MINIMIZER BRACKET: DX 0.000381622 0.00110577 DU -3.04344 25.4475 DUDX -15875.9 -60.5645 46183.5 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 1528.9882 1867.9799 3035.3493 184.6284 -37.0007 -622.3739 0.0000 20422.0821 0.0000 26379.6533 0.0000 26379.6533 26379.6533 0.0000 LINE MINIMIZER BRACKET: DX 0.000381622 0.000110577 DU -3.04344 0.247435 DUDX -15875.9 -60.5645 4536.87 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 1528.8821 1868.1589 3034.9272 184.4074 -36.9978 -622.3297 0.0000 20422.3595 0.0000 26379.4077 0.0000 26379.4077 26379.4077 0.0000 LINE MINIMIZER BRACKET: DX 0.000381622 1.10577e-05 DU -3.04344 0.00185538 DUDX -15875.9 -60.5645 398.876 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 1528.8748 1868.1782 3034.9010 184.3876 -36.9975 -622.3247 0.0000 20422.3865 0.0000 26379.4058 0.0000 26379.4058 26379.4058 0.0000 LINE MINIMIZER BRACKET: DX 1.46636e-06 9.59132e-06 DU -4.95002e-05 0.00190488 DUDX -60.5645 0.358412 398.876 LINE MINIMIZER REDUCING GRADIENT FROM 16422.9 TO 16.4229 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 1498.4846 1864.2154 3049.4266 184.1414 -37.0553 -584.6809 0.0000 20417.9859 0.0000 26392.5177 0.0000 26392.5177 26392.5177 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014209 DU 0 13.1119 DUDX -16422.9 -16422.9 34961.1 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 1517.8674 1865.9705 3035.0350 183.8165 -37.0171 -610.9045 0.0000 20420.8952 0.0000 26375.6630 0.0000 26375.6630 26375.6630 0.0000 LINE MINIMIZER BRACKET: DX 0.000454866 0.000966036 DU -3.74279 16.8547 DUDX -16422.9 -26.317 34961.1 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 1515.6835 1865.6151 3035.6124 183.7549 -37.0212 -608.4042 0.0000 20420.5884 0.0000 26375.8290 0.0000 26375.8290 26375.8290 0.0000 LINE MINIMIZER BRACKET: DX 0.000454866 9.66036e-05 DU -3.74279 0.165948 DUDX -16422.9 -26.317 3461.94 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 1517.6466 1865.9331 3035.0841 183.8094 -37.0175 -610.6557 0.0000 20420.8644 0.0000 26375.6645 0.0000 26375.6645 26375.6645 0.0000 LINE MINIMIZER BRACKET: DX 0.000454866 9.66036e-06 DU -3.74279 0.00145691 DUDX -16422.9 -26.317 322.413 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 1517.8453 1865.9667 3035.0398 183.8158 -37.0172 -610.8796 0.0000 20420.8921 0.0000 26375.6630 0.0000 26375.6630 26375.6630 0.0000 LINE MINIMIZER BRACKET: DX 9.66036e-07 8.69432e-06 DU -2.88985e-05 0.00148581 DUDX -26.317 8.55526 322.413 LINE MINIMIZER REDUCING GRADIENT FROM 18753.6 TO 18.7536 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 1554.1506 1867.3516 3046.6975 185.5077 -37.0920 -641.8597 0.0000 20416.4873 0.0000 26391.2431 0.0000 26391.2431 26391.2431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123438 DU 0 15.5801 DUDX -18753.6 -18753.6 44059.6 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 1527.4429 1865.4773 3033.6657 183.8843 -37.0406 -620.7300 0.0000 20419.4947 0.0000 26372.1944 0.0000 26372.1944 26372.1944 0.0000 LINE MINIMIZER BRACKET: DX 0.000368905 0.000865475 DU -3.46859 19.0487 DUDX -18753.6 -36.1524 44059.6 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 1529.8485 1865.4737 3033.9417 183.9546 -37.0459 -622.9676 0.0000 20419.1767 0.0000 26372.3817 0.0000 26372.3817 26372.3817 0.0000 LINE MINIMIZER BRACKET: DX 0.000368905 8.65475e-05 DU -3.46859 0.18732 DUDX -18753.6 -36.1524 4366.8 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 1527.6809 1865.4751 3033.6830 183.8904 -37.0411 -620.9550 0.0000 20419.4628 0.0000 26372.1960 0.0000 26372.1960 26372.1960 0.0000 LINE MINIMIZER BRACKET: DX 0.000368905 8.65475e-06 DU -3.46859 0.00162564 DUDX -18753.6 -36.1524 403.966 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 1527.4667 1865.4771 3033.6673 183.8849 -37.0406 -620.7525 0.0000 20419.4915 0.0000 26372.1944 0.0000 26372.1944 26372.1944 0.0000 LINE MINIMIZER BRACKET: DX 8.65475e-07 7.78927e-06 DU -2.59651e-05 0.00165161 DUDX -36.1524 7.85776 403.966 LINE MINIMIZER REDUCING GRADIENT FROM 16858.7 TO 16.8587 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 1534.3231 1864.9420 3053.3163 186.9762 -37.1124 -623.4047 0.0000 20414.5226 0.0000 26393.5632 0.0000 26393.5632 26393.5632 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136607 DU 0 21.3688 DUDX -16858.7 -16858.7 47905.4 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 1528.1035 1864.4136 3033.2080 184.1897 -37.0602 -621.7634 0.0000 20418.1262 0.0000 26369.2174 0.0000 26369.2174 26369.2174 0.0000 LINE MINIMIZER BRACKET: DX 0.000354295 0.00101177 DU -2.97695 24.3457 DUDX -16858.7 50.7177 47905.4 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 1528.0038 1864.4910 3033.0776 184.1435 -37.0583 -621.6723 0.0000 20418.2603 0.0000 26369.2456 0.0000 26369.2456 26369.2456 0.0000 LINE MINIMIZER BRACKET: DX 3.54295e-05 0.00101177 DU -0.0281277 24.3457 DUDX -1639.21 50.7177 47905.4 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 1528.0932 1864.4211 3033.1932 184.1849 -37.0600 -621.7544 0.0000 20418.1395 0.0000 26369.2175 0.0000 26369.2175 26369.2175 0.0000 LINE MINIMIZER BRACKET: DX 3.54295e-06 0.00101177 DU -8.58676e-05 24.3457 DUDX -118.26 50.7177 47905.4 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 1528.1000 1864.4162 3033.2029 184.1881 -37.0601 -621.7603 0.0000 20418.1307 0.0000 26369.2174 0.0000 26369.2174 26369.2174 0.0000 LINE MINIMIZER BRACKET: DX 2.34428e-06 1.19867e-06 DU -0.000129406 4.35382e-05 DUDX -118.26 -6.45153 50.7177 LINE MINIMIZER REDUCING GRADIENT FROM 14594.5 TO 14.5945 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 1489.5097 1867.2327 3049.2331 181.4127 -37.1242 -576.0432 0.0000 20412.4039 0.0000 26386.6248 0.0000 26386.6248 26386.6248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157478 DU 0 17.4074 DUDX -14594.5 -14594.5 36748.8 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 1515.7025 1864.1891 3033.2192 182.9323 -37.0794 -609.4402 0.0000 20416.4201 0.0000 26365.9437 0.0000 26365.9437 26365.9437 0.0000 LINE MINIMIZER BRACKET: DX 0.000448044 0.00112674 DU -3.27365 20.6811 DUDX -14594.5 -14.2117 36748.8 LINE MINIMIZER REDUCING GRADIENT FROM 16031.3 TO 16.0313 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 1558.0750 1869.0994 3044.6005 184.9455 -37.1349 -650.7460 0.0000 20410.0606 0.0000 26378.9001 0.0000 26378.9001 26378.9001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137958 DU 0 12.9563 DUDX -16031.3 -16031.3 34816.1 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 1527.7217 1864.7731 3032.6849 183.1650 -37.0978 -623.1272 0.0000 20414.3376 0.0000 26362.4572 0.0000 26362.4572 26362.4572 0.0000 LINE MINIMIZER BRACKET: DX 0.000434974 0.00094461 DU -3.48651 16.4428 DUDX -16031.3 1.22999 34816.1 LINE MINIMIZER REDUCING GRADIENT FROM 15201.4 TO 15.2014 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 1520.6085 1871.2884 3042.7467 184.5260 -37.1618 -614.0403 0.0000 20408.2074 0.0000 26376.1750 0.0000 26376.1750 26376.1750 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135976 DU 0 13.7178 DUDX -15201.4 -15201.4 35501 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 1524.5163 1865.9255 3031.2315 183.1484 -37.1179 -620.7928 0.0000 20412.4301 0.0000 26359.3410 0.0000 26359.3410 26359.3410 0.0000 LINE MINIMIZER BRACKET: DX 0.000408668 0.00095109 DU -3.11622 16.834 DUDX -15201.4 -41.0029 35501 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 1523.9010 1866.2931 3031.4435 183.1970 -37.1224 -620.2010 0.0000 20411.9942 0.0000 26359.5053 0.0000 26359.5053 26359.5053 0.0000 LINE MINIMIZER BRACKET: DX 0.000408668 9.5109e-05 DU -3.11622 0.164286 DUDX -15201.4 -41.0029 3496.13 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 1524.4525 1865.9606 3031.2434 183.1523 -37.1183 -620.7345 0.0000 20412.3864 0.0000 26359.3423 0.0000 26359.3423 26359.3423 0.0000 LINE MINIMIZER BRACKET: DX 0.000408668 9.5109e-06 DU -3.11622 0.0012947 DUDX -15201.4 -41.0029 312.515 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 1524.5089 1865.9295 3031.2328 183.1488 -37.1179 -620.7861 0.0000 20412.4250 0.0000 26359.3410 0.0000 26359.3410 26359.3410 0.0000 LINE MINIMIZER BRACKET: DX 1.10081e-06 8.4101e-06 DU -6.59261e-06 0.0013013 DUDX -41.0029 -0.0884167 312.515 LINE MINIMIZER REDUCING GRADIENT FROM 14377.8 TO 14.3778 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 1500.4491 1862.8980 3044.1910 183.1790 -37.1898 -589.9104 0.0000 20407.3454 0.0000 26370.9623 0.0000 26370.9623 26370.9623 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134839 DU 0 11.6213 DUDX -14377.8 -14377.8 31584.6 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 1515.7698 1864.2365 3031.7409 182.7745 -37.1411 -611.8476 0.0000 20410.7802 0.0000 26356.3132 0.0000 26356.3132 26356.3132 0.0000 LINE MINIMIZER BRACKET: DX 0.000421518 0.000926868 DU -3.02783 14.6491 DUDX -14377.8 11.1918 31584.6 LINE MINIMIZER REDUCING GRADIENT FROM 15295.8 TO 15.2958 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 1550.0548 1862.3700 3043.0464 181.0250 -37.2168 -640.8248 0.0000 20406.7500 0.0000 26365.2047 0.0000 26365.2047 26365.2047 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120921 DU 0 8.89154 DUDX -15295.8 -15295.8 29933.6 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 1526.3030 1862.9108 3032.2347 181.8249 -37.1673 -622.2755 0.0000 20409.3665 0.0000 26353.1970 0.0000 26353.1970 26353.1970 0.0000 LINE MINIMIZER BRACKET: DX 0.000408315 0.000800895 DU -3.11612 12.0077 DUDX -15295.8 23.5983 29933.6 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 1525.2017 1863.0114 3032.0330 181.9034 -37.1647 -621.2629 0.0000 20409.5055 0.0000 26353.2273 0.0000 26353.2273 26353.2273 0.0000 LINE MINIMIZER BRACKET: DX 4.08315e-05 0.000800895 DU -0.0302951 12.0077 DUDX -1506.02 23.5983 29933.6 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 1526.1924 1862.9205 3032.2130 181.8326 -37.1671 -622.1746 0.0000 20409.3804 0.0000 26353.1973 0.0000 26353.1973 26353.1973 0.0000 LINE MINIMIZER BRACKET: DX 4.08315e-06 0.000800895 DU -0.000246291 12.0077 DUDX -129.34 23.5983 29933.6 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 1526.2875 1862.9121 3032.2316 181.8260 -37.1673 -622.2613 0.0000 20409.3685 0.0000 26353.1971 0.0000 26353.1971 26353.1971 0.0000 LINE MINIMIZER BRACKET: DX 5.74109e-07 0.000800895 DU -3.31323e-05 12.0077 DUDX 2.09455 23.5983 29933.6 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 1526.3030 1862.9108 3032.2347 181.8249 -37.1673 -622.2755 0.0000 20409.3665 0.0000 26353.1970 0.0000 26353.1970 26353.1970 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 14142.8 TO 14.1428 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 1526.4320 1862.2200 3039.7541 182.5006 -37.2152 -619.5254 0.0000 20406.8591 0.0000 26361.0252 0.0000 26361.0252 26361.0252 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127239 DU 0 7.82815 DUDX -14142.8 -14142.8 26375.9 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 1525.3910 1861.9759 3031.3921 181.7262 -37.1847 -621.6742 0.0000 20408.4428 0.0000 26350.0691 0.0000 26350.0691 26350.0691 0.0000 LINE MINIMIZER BRACKET: DX 0.000443337 0.000829053 DU -3.12794 10.9561 DUDX -14142.8 23.4806 26375.9 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 1525.4362 1862.0360 3031.3090 181.7199 -37.1830 -621.7514 0.0000 20408.5328 0.0000 26350.0995 0.0000 26350.0995 26350.0995 0.0000 LINE MINIMIZER BRACKET: DX 4.43337e-05 0.000829053 DU -0.0303467 10.9561 DUDX -1390.88 23.4806 26375.9 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 1525.3950 1861.9816 3031.3822 181.7254 -37.1846 -621.6821 0.0000 20408.4518 0.0000 26350.0693 0.0000 26350.0693 26350.0693 0.0000 LINE MINIMIZER BRACKET: DX 4.43337e-06 0.000829053 DU -0.000222674 10.9561 DUDX -117.932 23.4806 26375.9 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 1525.3916 1861.9768 3031.3905 181.7261 -37.1847 -621.6754 0.0000 20408.4442 0.0000 26350.0691 0.0000 26350.0691 26350.0691 0.0000 LINE MINIMIZER BRACKET: DX 3.72721e-06 7.06158e-07 DU -0.000243237 2.05629e-05 DUDX -117.932 0.956544 23.4806 LINE MINIMIZER REDUCING GRADIENT FROM 16002.2 TO 16.0022 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 1503.4446 1859.5689 3038.1940 185.4963 -37.2253 -598.9614 0.0000 20406.7281 0.0000 26357.2451 0.0000 26357.2451 26357.2451 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111508 DU 0 7.17598 DUDX -16002.2 -16002.2 28740.9 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 1516.6776 1860.4559 3030.3704 182.7387 -37.1999 -613.9269 0.0000 20407.7835 0.0000 26346.8994 0.0000 26346.8994 26346.8994 0.0000 LINE MINIMIZER BRACKET: DX 0.00039763 0.000717449 DU -3.1697 10.3457 DUDX -16002.2 42.9487 28740.9 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 1517.5049 1860.5750 3030.2992 182.6208 -37.1985 -614.7191 0.0000 20407.8471 0.0000 26346.9294 0.0000 26346.9294 26346.9294 0.0000 LINE MINIMIZER BRACKET: DX 3.9763e-05 0.000717449 DU -0.0300189 10.3457 DUDX -1557.3 42.9487 28740.9 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 1516.7599 1860.4675 3030.3616 182.7268 -37.1998 -614.0063 0.0000 20407.7899 0.0000 26346.8995 0.0000 26346.8995 26346.8995 0.0000 LINE MINIMIZER BRACKET: DX 3.9763e-06 0.000717449 DU -0.000137785 10.3457 DUDX -117.031 42.9487 28740.9 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 1516.7004 1860.4591 3030.3680 182.7354 -37.1999 -613.9489 0.0000 20407.7853 0.0000 26346.8994 0.0000 26346.8994 26346.8994 0.0000 LINE MINIMIZER BRACKET: DX 2.87594e-06 1.10036e-06 DU -0.000172157 3.43723e-05 DUDX -117.031 -1.32157 42.9487 LINE MINIMIZER REDUCING GRADIENT FROM 15980.7 TO 15.9807 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 1545.1068 1860.8924 3038.8019 182.3683 -37.2239 -646.1918 0.0000 20406.9564 0.0000 26350.7100 0.0000 26350.7100 26350.7100 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111657 DU 0 3.81067 DUDX -15980.7 -15980.7 22807.8 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 1527.6036 1859.9721 3030.7840 182.2688 -37.2106 -627.5861 0.0000 20407.3919 0.0000 26343.2237 0.0000 26343.2237 26343.2237 0.0000 LINE MINIMIZER BRACKET: DX 0.000460039 0.00065653 DU -3.67565 7.48632 DUDX -15980.7 0.437378 22807.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 17489.4 TO 17.4894 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 1461.8370 1862.1722 3309.8900 201.2578 -37.2446 -524.6705 0.0000 20407.8539 0.0000 26681.0958 0.0000 26681.0958 26681.0958 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00275506 DU 0 337.872 DUDX -17489.4 -17489.4 256565 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 1518.4341 1858.8081 3031.3951 181.9504 -37.2138 -618.4201 0.0000 20407.4208 0.0000 26342.3747 0.0000 26342.3747 26342.3747 0.0000 LINE MINIMIZER BRACKET: DX 0.000275506 0.00247956 DU -0.849054 338.721 DUDX -17489.4 11316.8 256565 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 1521.9696 1859.2296 3030.4001 182.0157 -37.2125 -622.0499 0.0000 20407.4090 0.0000 26341.7617 0.0000 26341.7617 26341.7617 0.0000 LINE MINIMIZER BRACKET: DX 0.000167237 0.000108269 DU -1.46204 0.612989 DUDX -17489.4 3.2188 11316.8 LINE MINIMIZER REDUCING GRADIENT FROM 5904.62 TO 5.90462 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 1624.5388 1913.0760 3286.3048 202.5877 -37.3375 -556.5692 0.0000 20412.2370 0.0000 26844.8377 0.0000 26844.8377 26844.8377 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00922345 DU 0 503.076 DUDX -5904.62 -5904.62 115222 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 1516.9296 1858.0439 3031.3006 181.4231 -37.2250 -616.4604 0.0000 20407.8560 0.0000 26341.8679 0.0000 26341.8679 26341.8679 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000922345 DU 0 0.106231 DUDX -5904.62 -5904.62 6140.78 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 1519.0733 1858.4655 3030.1624 181.6498 -37.2186 -619.3342 0.0000 20407.6272 0.0000 26340.4255 0.0000 26340.4255 26340.4255 0.0000 LINE MINIMIZER BRACKET: DX 0.000452349 0.000469996 DU -1.33617 1.4424 DUDX -5904.62 -1.46646 6140.78 LINE MINIMIZER REDUCING GRADIENT FROM 7504.18 TO 7.50418 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 1678.8364 1886.7374 3141.9601 191.8013 -37.2891 -707.4859 0.0000 20413.3703 0.0000 26567.9305 0.0000 26567.9305 26567.9305 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00551331 DU 0 227.505 DUDX -7504.18 -7504.18 89880.4 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 1528.1084 1857.0924 3030.5607 181.3933 -37.2259 -629.1180 0.0000 20408.1694 0.0000 26338.9804 0.0000 26338.9804 26338.9804 0.0000 LINE MINIMIZER BRACKET: DX 0.000551331 0.00496198 DU -1.44507 228.95 DUDX -7504.18 2261.99 89880.4 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 1525.8796 1857.3275 3030.2544 181.4274 -37.2242 -626.8718 0.0000 20408.0431 0.0000 26338.8359 0.0000 26338.8359 26338.8359 0.0000 LINE MINIMIZER BRACKET: DX 0.000423633 0.000127698 DU -1.58958 0.14451 DUDX -7504.18 -0.0317563 2261.99 LINE MINIMIZER REDUCING GRADIENT FROM 7079.1 TO 7.0791 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 1506.7290 1874.4459 3092.5838 192.4847 -37.1929 -596.2816 0.0000 20414.4956 0.0000 26447.2645 0.0000 26447.2645 26447.2645 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00411566 DU 0 108.429 DUDX -7079.1 -7079.1 59667.3 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 1521.5523 1857.0234 3029.5691 181.7310 -37.2211 -624.0555 0.0000 20408.6994 0.0000 26337.2985 0.0000 26337.2985 26337.2985 0.0000 LINE MINIMIZER BRACKET: DX 0.000435836 0.00367983 DU -1.53737 109.966 DUDX -7079.1 22.9346 59667.3 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 1521.9606 1857.0312 3029.5593 181.6914 -37.2214 -624.3416 0.0000 20408.6334 0.0000 26337.3130 0.0000 26337.3130 26337.3130 0.0000 LINE MINIMIZER BRACKET: DX 4.35836e-05 0.00367983 DU -0.0144768 109.966 DUDX -686.959 22.9346 59667.3 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 1521.5929 1857.0239 3029.5673 181.7269 -37.2211 -624.0841 0.0000 20408.6928 0.0000 26337.2986 0.0000 26337.2986 26337.2986 0.0000 LINE MINIMIZER BRACKET: DX 4.35836e-06 0.00367983 DU -7.99514e-05 109.966 DUDX -48.0513 22.9346 59667.3 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 1521.5636 1857.0235 3029.5686 181.7299 -37.2211 -624.0634 0.0000 20408.6975 0.0000 26337.2986 0.0000 26337.2986 26337.2986 0.0000 LINE MINIMIZER BRACKET: DX 1.21075e-06 0.00367983 DU -8.37103e-06 109.966 DUDX 3.21479 22.9346 59667.3 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 1521.5523 1857.0234 3029.5691 181.7310 -37.2211 -624.0555 0.0000 20408.6994 0.0000 26337.2985 0.0000 26337.2985 26337.2985 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 9074.57 TO 9.07457 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 1516.7550 1867.5649 3055.4645 186.0915 -37.1335 -615.3144 0.0000 20415.6508 0.0000 26389.0788 0.0000 26389.0788 26389.0788 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00271868 DU 0 51.7802 DUDX -9074.57 -9074.57 47092.2 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 1518.2285 1856.7993 3028.8829 181.8593 -37.2073 -623.0387 0.0000 20409.7881 0.0000 26335.3123 0.0000 26335.3123 26335.3123 0.0000 LINE MINIMIZER BRACKET: DX 0.00043866 0.00228002 DU -1.98624 53.7665 DUDX -9074.57 16.8484 47092.2 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 1518.5166 1856.7884 3028.8672 181.8365 -37.2087 -623.1472 0.0000 20409.6787 0.0000 26335.3315 0.0000 26335.3315 26335.3315 0.0000 LINE MINIMIZER BRACKET: DX 4.3866e-05 0.00228002 DU -0.0191818 53.7665 DUDX -891.85 16.8484 47092.2 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 1518.2569 1856.7979 3028.8805 181.8569 -37.2074 -623.0496 0.0000 20409.7772 0.0000 26335.3124 0.0000 26335.3124 26335.3124 0.0000 LINE MINIMIZER BRACKET: DX 4.3866e-06 0.00228002 DU -0.000119212 53.7665 DUDX -74.017 16.8484 47092.2 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 1518.2340 1856.7991 3028.8824 181.8589 -37.2073 -623.0408 0.0000 20409.7860 0.0000 26335.3122 0.0000 26335.3122 26335.3122 0.0000 LINE MINIMIZER BRACKET: DX 3.54722e-06 8.39382e-07 DU -0.000201907 8.26951e-05 DUDX -74.017 -0.538733 16.8484 LINE MINIMIZER REDUCING GRADIENT FROM 9221.57 TO 9.22157 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 1582.4521 1863.0810 3057.2501 185.9167 -37.1625 -682.2066 0.0000 20417.5519 0.0000 26386.8825 0.0000 26386.8825 26386.8825 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267336 DU 0 51.5703 DUDX -9221.57 -9221.57 47731.2 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 1526.4233 1856.0651 3028.4403 181.8678 -37.2005 -633.2759 0.0000 20411.0024 0.0000 26333.3226 0.0000 26333.3226 26333.3226 0.0000 LINE MINIMIZER BRACKET: DX 0.000432319 0.00224104 DU -1.98963 53.5599 DUDX -9221.57 15.4841 47731.2 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 1525.5662 1856.1081 3028.3972 181.8557 -37.2012 -632.2642 0.0000 20410.8801 0.0000 26333.3419 0.0000 26333.3419 26333.3419 0.0000 LINE MINIMIZER BRACKET: DX 4.32319e-05 0.00224104 DU -0.0193052 53.5599 DUDX -907.86 15.4841 47731.2 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 1526.3372 1856.0691 3028.4351 181.8665 -37.2005 -633.1748 0.0000 20410.9901 0.0000 26333.3227 0.0000 26333.3227 26333.3227 0.0000 LINE MINIMIZER BRACKET: DX 4.32319e-06 0.00224104 DU -0.000108646 53.5599 DUDX -76.8466 15.4841 47731.2 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 1526.4069 1856.0659 3028.4393 181.8676 -37.2005 -633.2566 0.0000 20411.0001 0.0000 26333.3226 0.0000 26333.3226 26333.3226 0.0000 LINE MINIMIZER BRACKET: DX 8.24089e-07 0.00224104 DU -1.81055e-05 53.5599 DUDX -2.116 15.4841 47731.2 LINE MINIMIZER REDUCING GRADIENT FROM 8604.53 TO 8.60453 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 0.0212791 s/step 0.246286 days/ns 81.4336 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 1497.0150 1855.3458 3059.3608 183.2248 -37.2346 -583.4738 0.0000 20418.9665 0.0000 26393.2046 0.0000 26393.2046 26393.2046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00306569 DU 0 59.882 DUDX -8604.53 -8604.53 47943.7 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 1519.0164 1854.1456 3028.1683 181.5505 -37.2063 -626.5546 0.0000 20412.1691 0.0000 26331.2890 0.0000 26331.2890 26331.2890 0.0000 LINE MINIMIZER BRACKET: DX 0.00046875 0.00259694 DU -2.0336 61.9156 DUDX -8604.53 -65.4266 47943.7 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 1515.3668 1853.3630 3028.7928 181.4554 -37.2094 -622.7046 0.0000 20412.8243 0.0000 26331.8883 0.0000 26331.8883 26331.8883 0.0000 LINE MINIMIZER BRACKET: DX 0.00046875 0.000259694 DU -2.0336 0.599249 DUDX -8604.53 -65.4266 4682.41 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 1518.6372 1854.0583 3028.2059 181.5384 -37.2066 -626.1740 0.0000 20412.2344 0.0000 26331.2935 0.0000 26331.2935 26331.2935 0.0000 LINE MINIMIZER BRACKET: DX 0.00046875 2.59694e-05 DU -2.0336 0.00447483 DUDX -8604.53 -65.4266 408.818 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 1518.9641 1854.1334 3028.1732 181.5488 -37.2063 -626.5023 0.0000 20412.1780 0.0000 26331.2889 0.0000 26331.2889 26331.2889 0.0000 LINE MINIMIZER BRACKET: DX 3.57345e-06 2.2396e-05 DU -0.00012348 0.00459832 DUDX -65.4266 -0.176655 408.818 LINE MINIMIZER REDUCING GRADIENT FROM 10298.3 TO 10.2983 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 1547.4414 1853.1582 3065.6829 185.9541 -37.2357 -636.1804 0.0000 20419.1762 0.0000 26397.9967 0.0000 26397.9967 26397.9967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00269962 DU 0 66.7078 DUDX -10298.3 -10298.3 59982.6 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 1520.3464 1852.0922 3027.7299 181.5656 -37.2114 -628.4406 0.0000 20413.1476 0.0000 26329.2298 0.0000 26329.2298 26329.2298 0.0000 LINE MINIMIZER BRACKET: DX 0.000397069 0.00230255 DU -2.05913 68.767 DUDX -10298.3 -67.3528 59982.6 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 1521.5836 1851.2082 3028.4096 181.6752 -37.2142 -629.4826 0.0000 20413.7194 0.0000 26329.8991 0.0000 26329.8991 26329.8991 0.0000 LINE MINIMIZER BRACKET: DX 0.000397069 0.000230255 DU -2.05913 0.669386 DUDX -10298.3 -67.3528 5883.53 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 1520.4556 1851.9939 3027.7669 181.5733 -37.2117 -628.5475 0.0000 20413.2045 0.0000 26329.2350 0.0000 26329.2350 26329.2350 0.0000 LINE MINIMIZER BRACKET: DX 0.000397069 2.30255e-05 DU -2.05913 0.00529212 DUDX -10298.3 -67.3528 527.101 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 1520.3586 1852.0809 3027.7338 181.5664 -37.2114 -628.4527 0.0000 20413.1541 0.0000 26329.2297 0.0000 26329.2297 26329.2297 0.0000 LINE MINIMIZER BRACKET: DX 2.60917e-06 2.04164e-05 DU -3.82125e-05 0.00533033 DUDX -67.3528 0.00124788 527.101 LINE MINIMIZER REDUCING GRADIENT FROM 8984.68 TO 8.98468 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 1594.0405 1862.6747 3064.8097 187.9388 -37.1835 -685.2189 0.0000 20419.8735 0.0000 26406.9347 0.0000 26406.9347 26406.9347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00327146 DU 0 77.705 DUDX -8984.68 -8984.68 56403.6 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 1527.2695 1851.5269 3026.9425 181.7472 -37.2084 -637.0605 0.0000 20414.0028 0.0000 26327.2199 0.0000 26327.2199 26327.2199 0.0000 LINE MINIMIZER BRACKET: DX 0.000448926 0.00282254 DU -2.00984 79.7148 DUDX -8984.68 27.349 56403.6 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 1526.5330 1851.5537 3026.9367 181.7192 -37.2087 -636.2119 0.0000 20413.9169 0.0000 26327.2389 0.0000 26327.2389 26327.2389 0.0000 LINE MINIMIZER BRACKET: DX 4.48926e-05 0.00282254 DU -0.0190517 79.7148 DUDX -872.943 27.349 56403.6 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 1527.1954 1851.5293 3026.9410 181.7443 -37.2084 -636.9758 0.0000 20413.9942 0.0000 26327.2200 0.0000 26327.2200 26327.2200 0.0000 LINE MINIMIZER BRACKET: DX 4.48926e-06 0.00282254 DU -0.000118557 79.7148 DUDX -62.6721 27.349 56403.6 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 1527.2506 1851.5276 3026.9421 181.7464 -37.2084 -637.0390 0.0000 20414.0006 0.0000 26327.2199 0.0000 26327.2199 26327.2199 0.0000 LINE MINIMIZER BRACKET: DX 1.14194e-06 0.00282254 DU -3.50327e-05 79.7148 DUDX 4.4503 27.349 56403.6 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 1527.2695 1851.5269 3026.9425 181.7472 -37.2084 -637.0605 0.0000 20414.0028 0.0000 26327.2199 0.0000 26327.2199 26327.2199 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 10336.3 TO 10.3363 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 1496.0858 1856.5710 3055.1006 184.6905 -37.1409 -595.6432 0.0000 20420.5374 0.0000 26380.2011 0.0000 26380.2011 26380.2011 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00260385 DU 0 52.9812 DUDX -10336.3 -10336.3 51085.9 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 1519.3555 1850.6668 3026.4046 181.6614 -37.1978 -630.9653 0.0000 20415.0259 0.0000 26324.9512 0.0000 26324.9512 26324.9512 0.0000 LINE MINIMIZER BRACKET: DX 0.000438577 0.00216527 DU -2.26872 55.2499 DUDX -10336.3 -9.93063 51085.9 LINE MINIMIZER REDUCING GRADIENT FROM 10573.3 TO 10.5733 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 1540.6037 1856.0173 3054.7310 183.7739 -37.1327 -647.7911 0.0000 20421.8756 0.0000 26372.0777 0.0000 26372.0777 26372.0777 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238309 DU 0 47.1266 DUDX -10573.3 -10573.3 49816.4 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 1520.6199 1849.9930 3026.0701 181.3984 -37.1871 -634.2732 0.0000 20416.1463 0.0000 26322.7674 0.0000 26322.7674 26322.7674 0.0000 LINE MINIMIZER BRACKET: DX 0.000415127 0.00196796 DU -2.18373 49.3103 DUDX -10573.3 49.0355 49816.4 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 1520.4474 1850.0300 3026.0023 181.4127 -37.1882 -633.9496 0.0000 20416.0329 0.0000 26322.7875 0.0000 26322.7875 26322.7875 0.0000 LINE MINIMIZER BRACKET: DX 4.15127e-05 0.00196796 DU -0.020055 49.3103 DUDX -1012.16 49.0355 49816.4 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 1520.6022 1849.9964 3026.0623 181.3997 -37.1872 -634.2409 0.0000 20416.1350 0.0000 26322.7675 0.0000 26322.7675 26322.7675 0.0000 LINE MINIMIZER BRACKET: DX 4.15127e-06 0.00196796 DU -4.79608e-05 49.3103 DUDX -57.0732 49.0355 49816.4 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 1520.6127 1849.9944 3026.0669 181.3989 -37.1872 -634.2601 0.0000 20416.1417 0.0000 26322.7674 0.0000 26322.7674 26322.7674 0.0000 LINE MINIMIZER BRACKET: DX 2.47143e-06 1.67985e-06 DU -0.00010796 5.9999e-05 DUDX -57.0732 6.09795 49.0355 LINE MINIMIZER REDUCING GRADIENT FROM 10148.1 TO 10.1481 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 1566.7450 1853.6218 3053.5367 181.7050 -37.1233 -673.1594 0.0000 20423.1314 0.0000 26368.4572 0.0000 26368.4572 26368.4572 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238722 DU 0 45.6898 DUDX -10148.1 -10148.1 48322.2 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 1526.1439 1849.1588 3025.9337 180.8468 -37.1767 -641.5164 0.0000 20417.2843 0.0000 26320.6743 0.0000 26320.6743 26320.6743 0.0000 LINE MINIMIZER BRACKET: DX 0.000413584 0.00197363 DU -2.09305 47.7828 DUDX -10148.1 24.1861 48322.2 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 1525.5446 1849.2148 3025.8541 180.8906 -37.1778 -640.8007 0.0000 20417.1688 0.0000 26320.6944 0.0000 26320.6944 26320.6944 0.0000 LINE MINIMIZER BRACKET: DX 4.13584e-05 0.00197363 DU -0.0200383 47.7828 DUDX -992.398 24.1861 48322.2 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 1526.0835 1849.1642 3025.9248 180.8511 -37.1768 -641.4450 0.0000 20417.2727 0.0000 26320.6744 0.0000 26320.6744 26320.6744 0.0000 LINE MINIMIZER BRACKET: DX 4.13584e-06 0.00197363 DU -9.45123e-05 47.7828 DUDX -77.4651 24.1861 48322.2 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 1526.1283 1849.1602 3025.9314 180.8479 -37.1768 -641.4981 0.0000 20417.2813 0.0000 26320.6743 0.0000 26320.6743 26320.6743 0.0000 LINE MINIMIZER BRACKET: DX 3.07256e-06 1.06328e-06 DU -0.000141483 4.6971e-05 DUDX -77.4651 -1.94745 24.1861 LINE MINIMIZER REDUCING GRADIENT FROM 10614.8 TO 10.6148 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 1499.2976 1848.4028 3048.3130 186.6092 -37.1314 -601.6579 0.0000 20424.7209 0.0000 26368.5543 0.0000 26368.5543 26368.5543 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228133 DU 0 47.88 DUDX -10614.8 -10614.8 52405.4 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 1519.0997 1847.5147 3024.8725 181.3104 -37.1698 -635.4390 0.0000 20418.4613 0.0000 26318.6499 0.0000 26318.6499 26318.6499 0.0000 LINE MINIMIZER BRACKET: DX 0.000383131 0.0018982 DU -2.02437 49.9044 DUDX -10614.8 43.3776 52405.4 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 1519.7573 1847.6517 3024.8894 181.2549 -37.1705 -636.0563 0.0000 20418.3421 0.0000 26318.6686 0.0000 26318.6686 26318.6686 0.0000 LINE MINIMIZER BRACKET: DX 3.83131e-05 0.0018982 DU -0.0187433 49.9044 DUDX -1021.36 43.3776 52405.4 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 1519.1650 1847.5281 3024.8733 181.3048 -37.1699 -635.5008 0.0000 20418.4494 0.0000 26318.6500 0.0000 26318.6500 26318.6500 0.0000 LINE MINIMIZER BRACKET: DX 3.83131e-06 0.0018982 DU -7.75702e-05 49.9044 DUDX -63.0856 43.3776 52405.4 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 1519.1220 1847.5192 3024.8728 181.3085 -37.1698 -635.4601 0.0000 20418.4572 0.0000 26318.6499 0.0000 26318.6499 26318.6499 0.0000 LINE MINIMIZER BRACKET: DX 2.52526e-06 1.30606e-06 DU -0.000125776 4.82053e-05 DUDX -63.0856 7.08557 43.3776 LINE MINIMIZER REDUCING GRADIENT FROM 8941.97 TO 8.94197 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 1535.8131 1849.5957 3049.3210 185.1004 -37.1622 -643.3229 0.0000 20424.8851 0.0000 26364.2302 0.0000 26364.2302 26364.2302 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267031 DU 0 45.5804 DUDX -8941.97 -8941.97 43183.6 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 1519.5786 1846.2643 3024.2459 181.3802 -37.1692 -637.1964 0.0000 20419.4885 0.0000 26316.5919 0.0000 26316.5919 26316.5919 0.0000 LINE MINIMIZER BRACKET: DX 0.000458991 0.00221132 DU -2.05794 47.6383 DUDX -8941.97 -23.4134 43183.6 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 1520.1540 1845.8982 3024.6576 181.5004 -37.1687 -637.9753 0.0000 20419.9961 0.0000 26317.0624 0.0000 26317.0624 26317.0624 0.0000 LINE MINIMIZER BRACKET: DX 0.000458991 0.000221132 DU -2.05794 0.47045 DUDX -8941.97 -23.4134 4278.43 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 1519.6257 1846.2207 3024.2662 181.3898 -37.1691 -637.2760 0.0000 20419.5389 0.0000 26316.5961 0.0000 26316.5961 26316.5961 0.0000 LINE MINIMIZER BRACKET: DX 0.000458991 2.21132e-05 DU -2.05794 0.00421833 DUDX -8941.97 -23.4134 406.617 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 1519.5832 1846.2599 3024.2477 181.3812 -37.1691 -637.2044 0.0000 20419.4934 0.0000 26316.5919 0.0000 26316.5919 26316.5919 0.0000 LINE MINIMIZER BRACKET: DX 2.21132e-06 1.99019e-05 DU -5.48722e-05 0.00427321 DUDX -23.4134 19.5882 406.617 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 1519.5822 1846.2608 3024.2473 181.3810 -37.1691 -637.2026 0.0000 20419.4924 0.0000 26316.5919 0.0000 26316.5919 26316.5919 0.0000 LINE MINIMIZER BRACKET: DX 4.87764e-07 1.99019e-05 DU -3.58802e-05 0.00427321 DUDX 10.103 19.5882 406.617 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 1519.5832 1846.2599 3024.2477 181.3812 -37.1691 -637.2044 0.0000 20419.4934 0.0000 26316.5919 0.0000 26316.5919 26316.5919 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 9430.46 TO 9.43046 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 1566.1481 1852.3885 3047.7165 182.6551 -37.1317 -676.6352 0.0000 20424.7386 0.0000 26359.8799 0.0000 26359.8799 26359.8799 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00240624 DU 0 43.288 DUDX -9430.46 -9430.46 45434 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 1525.2717 1845.9245 3023.8300 181.1111 -37.1633 -644.6563 0.0000 20420.3232 0.0000 26314.6409 0.0000 26314.6409 26314.6409 0.0000 LINE MINIMIZER BRACKET: DX 0.000413778 0.00199246 DU -1.95096 45.239 DUDX -9430.46 -0.150851 45434 LINE MINIMIZER REDUCING GRADIENT FROM 9382.7 TO 9.3827 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 1494.7111 1847.8833 3051.3725 184.8715 -37.1280 -605.5398 0.0000 20424.4478 0.0000 26360.6184 0.0000 26360.6184 26360.6184 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233636 DU 0 45.9775 DUDX -9382.7 -9382.7 48640 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 1518.3557 1844.9161 3023.6259 181.1806 -37.1580 -638.9685 0.0000 20420.9215 0.0000 26312.8732 0.0000 26312.8732 26312.8732 0.0000 LINE MINIMIZER BRACKET: DX 0.000377151 0.00195921 DU -1.76773 47.7452 DUDX -9382.7 9.61101 48640 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 1519.0128 1844.9940 3023.5654 181.1644 -37.1586 -639.5480 0.0000 20420.8605 0.0000 26312.8905 0.0000 26312.8905 26312.8905 0.0000 LINE MINIMIZER BRACKET: DX 3.77151e-05 0.00195921 DU -0.0173745 47.7452 DUDX -929.845 9.61101 48640 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 1518.4210 1844.9236 3023.6191 181.1789 -37.1581 -639.0266 0.0000 20420.9154 0.0000 26312.8733 0.0000 26312.8733 26312.8733 0.0000 LINE MINIMIZER BRACKET: DX 3.77151e-06 0.00195921 DU -0.000147432 47.7452 DUDX -84.3355 9.61101 48640 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 1518.3622 1844.9168 3023.6252 181.1805 -37.1581 -638.9743 0.0000 20420.9209 0.0000 26312.8732 0.0000 26312.8732 26312.8732 0.0000 LINE MINIMIZER BRACKET: DX 3.77151e-07 0.00195921 DU -3.45161e-05 47.7452 DUDX 0.216247 9.61101 48640 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 1518.3557 1844.9161 3023.6259 181.1806 -37.1580 -638.9685 0.0000 20420.9215 0.0000 26312.8732 0.0000 26312.8732 26312.8732 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 9594.14 TO 9.59414 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 1521.2678 1848.9807 3046.3754 185.3394 -37.1295 -635.8946 0.0000 20424.4315 0.0000 26353.3707 0.0000 26353.3707 26353.3707 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00221578 DU 0 40.4975 DUDX -9594.14 -9594.14 46131.7 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 1516.9934 1844.3914 3022.7537 181.3915 -37.1536 -638.7892 0.0000 20421.4569 0.0000 26311.0441 0.0000 26311.0441 26311.0441 0.0000 LINE MINIMIZER BRACKET: DX 0.000381373 0.00183441 DU -1.82906 42.3266 DUDX -9594.14 2.87601 46131.7 LINE MINIMIZER REDUCING GRADIENT FROM 9856.06 TO 9.85606 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 1569.1349 1848.2760 3040.0887 183.3388 -37.1179 -685.1934 0.0000 20423.7572 0.0000 26342.2843 0.0000 26342.2843 26342.2843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00210139 DU 0 31.2402 DUDX -9856.06 -9856.06 39475.4 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 1525.3193 1843.8389 3022.4267 181.3090 -37.1470 -648.6000 0.0000 20421.8412 0.0000 26308.9881 0.0000 26308.9881 26308.9881 0.0000 LINE MINIMIZER BRACKET: DX 0.000418878 0.00168251 DU -2.05598 33.2961 DUDX -9856.06 34.0572 39475.4 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 1524.4404 1843.8645 3022.3740 181.3067 -37.1477 -647.6317 0.0000 20421.8011 0.0000 26309.0073 0.0000 26309.0073 26309.0073 0.0000 LINE MINIMIZER BRACKET: DX 4.18878e-05 0.00168251 DU -0.019211 33.2961 DUDX -953.549 34.0572 39475.4 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 1525.2310 1843.8412 3022.4205 181.3087 -37.1471 -648.5033 0.0000 20421.8371 0.0000 26308.9882 0.0000 26308.9882 26308.9882 0.0000 LINE MINIMIZER BRACKET: DX 4.18878e-06 0.00168251 DU -2.44463e-05 33.2961 DUDX -64.6897 34.0572 39475.4 LINE MINIMIZER REDUCING GRADIENT FROM 8903.56 TO 8.90356 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 1494.7315 1846.6384 3034.4095 181.3072 -37.1493 -606.6986 0.0000 20422.6099 0.0000 26335.8485 0.0000 26335.8485 26335.8485 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00227183 DU 0 26.8604 DUDX -8903.56 -8903.56 32609.2 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 1516.6595 1843.0640 3021.7102 180.8694 -37.1481 -640.2698 0.0000 20421.9263 0.0000 26306.8114 0.0000 26306.8114 26306.8114 0.0000 LINE MINIMIZER BRACKET: DX 0.000487951 0.00178388 DU -2.17677 29.0372 DUDX -8903.56 -16.1042 32609.2 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 1513.8014 1842.9679 3021.8997 180.7687 -37.1484 -637.1600 0.0000 20421.9693 0.0000 26307.0986 0.0000 26307.0986 26307.0986 0.0000 LINE MINIMIZER BRACKET: DX 0.000487951 0.000178388 DU -2.17677 0.287195 DUDX -8903.56 -16.1042 3236.56 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 1516.3670 1843.0499 3021.7183 180.8579 -37.1481 -639.9612 0.0000 20421.9303 0.0000 26306.8140 0.0000 26306.8140 26306.8140 0.0000 LINE MINIMIZER BRACKET: DX 0.000487951 1.78388e-05 DU -2.17677 0.00262012 DUDX -8903.56 -16.1042 309.077 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 1516.6302 1843.0625 3021.7109 180.8682 -37.1481 -640.2389 0.0000 20421.9267 0.0000 26306.8114 0.0000 26306.8114 26306.8114 0.0000 LINE MINIMIZER BRACKET: DX 1.78388e-06 1.60549e-05 DU -4.96458e-06 0.00262508 DUDX -16.1042 16.4132 309.077 LINE MINIMIZER REDUCING GRADIENT FROM 9114.07 TO 9.11407 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 1552.5208 1847.3206 3035.2896 181.9553 -37.1609 -664.8138 0.0000 20421.5079 0.0000 26336.6195 0.0000 26336.6195 26336.6195 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213012 DU 0 29.8081 DUDX -9114.07 -9114.07 36933.7 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 1521.8637 1842.6993 3021.1692 180.6920 -37.1512 -646.1374 0.0000 20421.7727 0.0000 26304.9083 0.0000 26304.9083 26304.9083 0.0000 LINE MINIMIZER BRACKET: DX 0.000420077 0.00171004 DU -1.90306 31.7112 DUDX -9114.07 46.8747 36933.7 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 1521.2996 1842.7090 3021.1517 180.7010 -37.1509 -645.5715 0.0000 20421.7866 0.0000 26304.9255 0.0000 26304.9255 26304.9255 0.0000 LINE MINIMIZER BRACKET: DX 4.20077e-05 0.00171004 DU -0.0172127 31.7112 DUDX -867.422 46.8747 36933.7 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 1521.8069 1842.7000 3021.1667 180.6928 -37.1512 -646.0811 0.0000 20421.7741 0.0000 26304.9083 0.0000 26304.9083 26304.9083 0.0000 LINE MINIMIZER BRACKET: DX 3.78069e-05 4.20077e-06 DU -0.0172386 2.58902e-05 DUDX -867.422 -44.5372 46.8747 LINE MINIMIZER REDUCING GRADIENT FROM 9327.77 TO 9.32777 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 1548.4841 1847.6466 3033.8971 183.5106 -37.1684 -659.9850 0.0000 20420.8684 0.0000 26337.2534 0.0000 26337.2534 26337.2534 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202467 DU 0 32.3451 DUDX -9327.77 -9327.77 41135.4 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 1524.9802 1842.6268 3020.0666 180.7928 -37.1549 -649.6762 0.0000 20421.5399 0.0000 26303.1753 0.0000 26303.1753 26303.1753 0.0000 LINE MINIMIZER BRACKET: DX 0.000373185 0.00165148 DU -1.73302 34.0782 DUDX -9327.77 35.7468 41135.4 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 1524.6274 1842.6141 3020.1063 180.7743 -37.1545 -649.3381 0.0000 20421.5620 0.0000 26303.1913 0.0000 26303.1913 26303.1913 0.0000 LINE MINIMIZER BRACKET: DX 3.73185e-05 0.00165148 DU -0.0160706 34.0782 DUDX -899.545 35.7468 41135.4 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 1524.9446 1842.6253 3020.0698 180.7909 -37.1548 -649.6426 0.0000 20421.5421 0.0000 26303.1753 0.0000 26303.1753 26303.1753 0.0000 LINE MINIMIZER BRACKET: DX 3.73185e-06 0.00165148 DU -2.79272e-05 34.0782 DUDX -57.7707 35.7468 41135.4 LINE MINIMIZER REDUCING GRADIENT FROM 9253.96 TO 9.25396 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 1503.7031 1838.4714 3029.8422 182.4704 -37.1350 -615.2503 0.0000 20421.3735 0.0000 26323.4753 0.0000 26323.4753 26323.4753 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197608 DU 0 20.3 DUDX -9253.96 -9253.96 29901.4 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 1517.7631 1840.4939 3019.9004 180.8435 -37.1507 -642.2761 0.0000 20421.4266 0.0000 26301.0006 0.0000 26301.0006 26301.0006 0.0000 LINE MINIMIZER BRACKET: DX 0.000468243 0.00150784 DU -2.17468 22.4747 DUDX -9253.96 -29.644 29901.4 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 1515.7344 1839.9592 3020.1737 180.9061 -37.1493 -639.8029 0.0000 20421.3993 0.0000 26301.2206 0.0000 26301.2206 26301.2206 0.0000 LINE MINIMIZER BRACKET: DX 0.000468243 0.000150784 DU -2.17468 0.219942 DUDX -9253.96 -29.644 2947.26 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 1517.5540 1840.4371 3019.9205 180.8488 -37.1506 -642.0310 0.0000 20421.4237 0.0000 26301.0025 0.0000 26301.0025 26301.0025 0.0000 LINE MINIMIZER BRACKET: DX 0.000468243 1.50784e-05 DU -2.17468 0.00184109 DUDX -9253.96 -29.644 267.897 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 1517.7421 1840.4882 3019.9023 180.8440 -37.1507 -642.2516 0.0000 20421.4263 0.0000 26301.0006 0.0000 26301.0006 26301.0006 0.0000 LINE MINIMIZER BRACKET: DX 0.000468243 1.50784e-06 DU -2.17468 2.07137e-05 DUDX -9253.96 -29.644 0.108642 LINE MINIMIZER REDUCING GRADIENT FROM 8332.31 TO 8.33231 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 1545.6244 1841.0111 3028.6221 182.3274 -37.1337 -663.7907 0.0000 20422.7535 0.0000 26319.4141 0.0000 26319.4141 26319.4141 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00211708 DU 0 18.4135 DUDX -8332.31 -8332.31 25728.5 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 1522.8787 1839.5652 3019.0688 180.8096 -37.1471 -648.0081 0.0000 20421.6760 0.0000 26298.8431 0.0000 26298.8431 26298.8431 0.0000 LINE MINIMIZER BRACKET: DX 0.000517917 0.00159916 DU -2.15749 20.571 DUDX -8332.31 0.883282 25728.5 LINE MINIMIZER REDUCING GRADIENT FROM 9775.44 TO 9.77544 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 1521.8798 1837.4049 3029.7830 181.6820 -37.1307 -639.8001 0.0000 20424.0030 0.0000 26317.8219 0.0000 26317.8219 26317.8219 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001778 DU 0 18.9788 DUDX -9775.44 -9775.44 31255.4 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 1521.1303 1838.0020 3018.3254 180.6677 -37.1439 -646.3859 0.0000 20422.1608 0.0000 26296.7564 0.0000 26296.7564 26296.7564 0.0000 LINE MINIMIZER BRACKET: DX 0.000424963 0.00135303 DU -2.08674 21.0655 DUDX -9775.44 -38.6892 31255.4 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 1520.7714 1837.6424 3018.5220 180.6687 -37.1428 -645.8248 0.0000 20422.3246 0.0000 26296.9615 0.0000 26296.9615 26296.9615 0.0000 LINE MINIMIZER BRACKET: DX 0.000424963 0.000135303 DU -2.08674 0.205061 DUDX -9775.44 -38.6892 3070.29 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 1521.0901 1837.9630 3018.3356 180.6668 -37.1438 -646.3307 0.0000 20422.1770 0.0000 26296.7580 0.0000 26296.7580 26296.7580 0.0000 LINE MINIMIZER BRACKET: DX 0.000424963 1.35303e-05 DU -2.08674 0.00159802 DUDX -9775.44 -38.6892 272.015 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 1521.1253 1837.9971 3018.3265 180.6676 -37.1439 -646.3791 0.0000 20422.1628 0.0000 26296.7564 0.0000 26296.7564 26296.7564 0.0000 LINE MINIMIZER BRACKET: DX 1.6693e-06 1.1861e-05 DU -1.89969e-05 0.00161701 DUDX -38.6892 -0.358355 272.015 LINE MINIMIZER REDUCING GRADIENT FROM 10775.9 TO 10.7759 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 1508.7622 1834.4133 3028.9605 183.2081 -37.1504 -626.5444 0.0000 20424.2117 0.0000 26315.8611 0.0000 26315.8611 26315.8611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160757 DU 0 19.1047 DUDX -10775.9 -10775.9 34571.4 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 1516.7852 1836.0618 3017.4904 180.8879 -37.1462 -641.9630 0.0000 20422.5788 0.0000 26294.6948 0.0000 26294.6948 26294.6948 0.0000 LINE MINIMIZER BRACKET: DX 0.000382237 0.00122533 DU -2.06154 21.1662 DUDX -10775.9 -9.39607 34571.4 LINE MINIMIZER REDUCING GRADIENT FROM 8678.52 TO 8.67852 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 1553.8410 1835.3277 3028.8260 183.9060 -37.1936 -665.8044 0.0000 20423.9571 0.0000 26322.8597 0.0000 26322.8597 26322.8597 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00201022 DU 0 28.1649 DUDX -8678.52 -8678.52 36813.1 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 1521.9891 1834.7601 3016.3835 181.1016 -37.1559 -646.8401 0.0000 20422.7809 0.0000 26293.0192 0.0000 26293.0192 26293.0192 0.0000 LINE MINIMIZER BRACKET: DX 0.000384449 0.00162578 DU -1.67563 29.8405 DUDX -8678.52 -33.6532 36813.1 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 1524.4567 1834.3748 3016.3783 181.2437 -37.1599 -648.8571 0.0000 20422.8749 0.0000 26293.3115 0.0000 26293.3115 26293.3115 0.0000 LINE MINIMIZER BRACKET: DX 0.000384449 0.000162578 DU -1.67563 0.292306 DUDX -8678.52 -33.6532 3630.89 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 1522.2287 1834.7172 3016.3706 181.1144 -37.1563 -647.0430 0.0000 20422.7900 0.0000 26293.0216 0.0000 26293.0216 26293.0216 0.0000 LINE MINIMIZER BRACKET: DX 0.000384449 1.62578e-05 DU -1.67563 0.00237496 DUDX -8678.52 -33.6532 332.573 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 1522.0130 1834.7558 3016.3821 181.1029 -37.1559 -646.8604 0.0000 20422.7818 0.0000 26293.0192 0.0000 26293.0192 26293.0192 0.0000 LINE MINIMIZER BRACKET: DX 0.000384449 1.62578e-06 DU -1.67563 7.64591e-06 DUDX -8678.52 -33.6532 2.96715 LINE MINIMIZER REDUCING GRADIENT FROM 7554.12 TO 7.55412 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 1526.8232 1828.7643 3048.4212 182.9127 -37.2152 -634.5793 0.0000 20423.0056 0.0000 26338.1325 0.0000 26338.1325 26338.1325 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00234168 DU 0 45.1133 DUDX -7554.12 -7554.12 45744.1 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 1521.1361 1832.9247 3016.5382 180.9299 -37.1648 -645.3414 0.0000 20422.7634 0.0000 26291.7862 0.0000 26291.7862 26291.7862 0.0000 LINE MINIMIZER BRACKET: DX 0.000329786 0.0020119 DU -1.23305 46.3464 DUDX -7554.12 71.1874 45744.1 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 1521.2008 1833.0933 3016.4572 180.9408 -37.1639 -645.4964 0.0000 20422.7645 0.0000 26291.7964 0.0000 26291.7964 26291.7964 0.0000 LINE MINIMIZER BRACKET: DX 3.29786e-05 0.0020119 DU -0.0102363 46.3464 DUDX -689.766 71.1874 45744.1 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 1521.1423 1832.9414 3016.5295 180.9310 -37.1647 -645.3569 0.0000 20422.7635 0.0000 26291.7861 0.0000 26291.7861 26291.7861 0.0000 LINE MINIMIZER BRACKET: DX 2.96807e-05 3.29786e-06 DU -0.0103209 8.45498e-05 DUDX -689.766 -4.89149 71.1874 LINE MINIMIZER REDUCING GRADIENT FROM 7107.49 TO 7.10749 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 1504.2267 1833.5079 3034.9153 182.9921 -37.2193 -613.7758 0.0000 20421.9369 0.0000 26326.5837 0.0000 26326.5837 26326.5837 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00254457 DU 0 34.7976 DUDX -7107.49 -7107.49 34472 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 1516.4696 1831.8554 3015.9686 180.8804 -37.1747 -640.3215 0.0000 20422.5624 0.0000 26290.2402 0.0000 26290.2402 26290.2402 0.0000 LINE MINIMIZER BRACKET: DX 0.000435109 0.00210946 DU -1.54584 36.3435 DUDX -7107.49 1.53262 34472 LINE MINIMIZER REDUCING GRADIENT FROM 7717.21 TO 7.71721 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 1552.7021 1837.3134 3027.1105 184.8375 -37.2001 -671.3269 0.0000 20420.9604 0.0000 26314.3968 0.0000 26314.3968 26314.3968 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00222877 DU 0 24.1565 DUDX -7717.21 -7717.21 29355.8 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 1522.2635 1831.7835 3015.2667 181.3095 -37.1806 -647.1557 0.0000 20422.1681 0.0000 26288.4550 0.0000 26288.4550 26288.4550 0.0000 LINE MINIMIZER BRACKET: DX 0.000463467 0.00176531 DU -1.78522 25.9418 DUDX -7717.21 10.8543 29355.8 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 1521.6428 1831.7623 3015.2655 181.2572 -37.1801 -646.4815 0.0000 20422.2061 0.0000 26288.4724 0.0000 26288.4724 26288.4724 0.0000 LINE MINIMIZER BRACKET: DX 4.63467e-05 0.00176531 DU -0.017375 25.9418 DUDX -761.469 10.8543 29355.8 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 1522.2010 1831.7811 3015.2659 181.3042 -37.1806 -647.0884 0.0000 20422.1719 0.0000 26288.4551 0.0000 26288.4551 26288.4551 0.0000 LINE MINIMIZER BRACKET: DX 4.63467e-06 0.00176531 DU -0.00011964 25.9418 DUDX -66.3733 10.8543 29355.8 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 1522.2542 1831.7832 3015.2666 181.3087 -37.1806 -647.1457 0.0000 20422.1687 0.0000 26288.4550 0.0000 26288.4550 26288.4550 0.0000 LINE MINIMIZER BRACKET: DX 6.8596e-07 0.00176531 DU -4.83361e-06 25.9418 DUDX -0.575774 10.8543 29355.8 LINE MINIMIZER REDUCING GRADIENT FROM 7058.49 TO 7.05849 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 1504.5207 1836.1191 3027.7788 185.1661 -37.2110 -624.9475 0.0000 20421.0691 0.0000 26312.4953 0.0000 26312.4953 26312.4953 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235352 DU 0 24.0403 DUDX -7058.49 -7058.49 27528.8 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 1516.9532 1831.5765 3014.7585 181.7079 -37.1875 -642.9419 0.0000 20421.8883 0.0000 26286.7549 0.0000 26286.7549 26286.7549 0.0000 LINE MINIMIZER BRACKET: DX 0.000480872 0.00187265 DU -1.70012 25.7404 DUDX -7058.49 -10.806 27528.8 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 1515.1209 1831.6477 3014.9868 181.9171 -37.1901 -641.2592 0.0000 20421.7869 0.0000 26287.0101 0.0000 26287.0101 26287.0101 0.0000 LINE MINIMIZER BRACKET: DX 0.000480872 0.000187265 DU -1.70012 0.255206 DUDX -7058.49 -10.806 2736.47 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: 22.4054, 0.0223636/step Wall: 22.5433, 0.0225015/step, 0.00625041 hours remaining, 82.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1516.7641 1831.5798 3014.7706 181.7275 -37.1878 -642.7748 0.0000 20421.8780 0.0000 26286.7573 0.0000 26286.7573 26286.7573 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.000480872 1.87265e-05 DU -1.70012 0.00244148 DUDX -7058.49 -10.806 263.849 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 0.004 seconds, 82.480 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, 82.480 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 1516.9343 1831.5767 3014.7596 181.7099 -37.1876 -642.9252 0.0000 20421.8873 0.0000 26286.7549 0.0000 26286.7549 26286.7549 0.0000 LINE MINIMIZER BRACKET: DX 0.000480872 1.87265e-06 DU -1.70012 5.39083e-05 DUDX -7058.49 -10.806 16.6588 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 1516.9506 1831.5765 3014.7586 181.7082 -37.1875 -642.9396 0.0000 20421.8881 0.0000 26286.7549 0.0000 26286.7549 26286.7549 0.0000 LINE MINIMIZER BRACKET: DX 2.55547e-07 1.6171e-06 DU -3.30577e-05 8.6966e-05 DUDX -10.806 -7.05819 16.6588 LINE MINIMIZER REDUCING GRADIENT FROM 7432.66 TO 7.43266 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 1531.3753 1834.4781 3035.1019 180.8691 -37.2458 -650.9390 0.0000 20421.5986 0.0000 26315.2383 0.0000 26315.2383 26315.2383 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218771 DU 0 28.4834 DUDX -7432.66 -7432.66 33555.1 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 1518.0577 1831.0927 3015.0194 181.1694 -37.1988 -644.6554 0.0000 20421.7876 0.0000 26285.2726 0.0000 26285.2726 26285.2726 0.0000 LINE MINIMIZER BRACKET: DX 0.000397521 0.00179019 DU -1.48228 29.9657 DUDX -7432.66 -22.1927 33555.1 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 1518.7743 1831.0215 3015.6336 180.9828 -37.2038 -645.3901 0.0000 20421.7494 0.0000 26285.5678 0.0000 26285.5678 26285.5678 0.0000 LINE MINIMIZER BRACKET: DX 0.000397521 0.000179019 DU -1.48228 0.295244 DUDX -7432.66 -22.1927 3320.62 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 1518.1233 1831.0815 3015.0669 181.1491 -37.1993 -644.7299 0.0000 20421.7837 0.0000 26285.2752 0.0000 26285.2752 26285.2752 0.0000 LINE MINIMIZER BRACKET: DX 0.000397521 1.79019e-05 DU -1.48228 0.00265511 DUDX -7432.66 -22.1927 311.932 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 1518.0642 1831.0915 3015.0240 181.1673 -37.1989 -644.6628 0.0000 20421.7873 0.0000 26285.2726 0.0000 26285.2726 26285.2726 0.0000 LINE MINIMIZER BRACKET: DX 0.000397521 1.79019e-06 DU -1.48228 6.71961e-05 DUDX -7432.66 -22.1927 11.2182 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 1518.0589 1831.0925 3015.0202 181.1690 -37.1988 -644.6568 0.0000 20421.7876 0.0000 26285.2726 0.0000 26285.2726 26285.2726 0.0000 LINE MINIMIZER BRACKET: DX 0.000397521 3.32582e-07 DU -1.48228 2.32034e-05 DUDX -7432.66 -22.1927 -15.9857 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 1518.0577 1831.0927 3015.0194 181.1694 -37.1988 -644.6554 0.0000 20421.7876 0.0000 26285.2726 0.0000 26285.2726 26285.2726 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7761.24 TO 7.76124 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 1547.7930 1833.4214 3030.1143 182.7320 -37.2874 -665.6924 0.0000 20422.1873 0.0000 26313.2682 0.0000 26313.2682 26313.2682 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00207193 DU 0 27.9956 DUDX -7761.24 -7761.24 34759.9 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 1521.9527 1830.4985 3014.3861 181.1070 -37.2157 -648.7368 0.0000 20421.8157 0.0000 26283.8075 0.0000 26283.8075 26283.8075 0.0000 LINE MINIMIZER BRACKET: DX 0.00037796 0.00169397 DU -1.46511 29.4607 DUDX -7761.24 7.71646 34759.9 LINE MINIMIZER REDUCING GRADIENT FROM 6895.02 TO 6.89502 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 1509.8045 1830.4389 3023.1423 182.8330 -37.2894 -626.4946 0.0000 20423.2103 0.0000 26305.6450 0.0000 26305.6450 26305.6450 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00230561 DU 0 21.8375 DUDX -6895.02 -6895.02 25866.4 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 1517.7021 1829.3656 3013.4412 181.1408 -37.2320 -644.3489 0.0000 20422.0628 0.0000 26282.1316 0.0000 26282.1316 26282.1316 0.0000 LINE MINIMIZER BRACKET: DX 0.000485663 0.00181994 DU -1.6759 23.5134 DUDX -6895.02 -5.96026 25866.4 LINE MINIMIZER REDUCING GRADIENT FROM 6976.43 TO 6.97643 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 1536.2698 1829.5337 3029.5764 180.4826 -37.2607 -660.4136 0.0000 20424.3754 0.0000 26302.5637 0.0000 26302.5637 26302.5637 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00229416 DU 0 20.4321 DUDX -6976.43 -6976.43 24707.3 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 1520.2164 1828.3512 3013.9836 180.6674 -37.2391 -648.1235 0.0000 20422.5255 0.0000 26280.3814 0.0000 26280.3814 26280.3814 0.0000 LINE MINIMIZER BRACKET: DX 0.000503857 0.00179031 DU -1.75012 22.1822 DUDX -6976.43 25.2086 24707.3 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 1519.9254 1828.4260 3013.8527 180.7064 -37.2384 -647.7523 0.0000 20422.4781 0.0000 26280.3978 0.0000 26280.3978 26280.3978 0.0000 LINE MINIMIZER BRACKET: DX 5.03857e-05 0.00179031 DU -0.0163391 22.1822 DUDX -673.756 25.2086 24707.3 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 1520.1869 1828.3584 3013.9697 180.6712 -37.2391 -648.0865 0.0000 20422.5207 0.0000 26280.3815 0.0000 26280.3815 26280.3815 0.0000 LINE MINIMIZER BRACKET: DX 5.03857e-06 0.00179031 DU -4.20922e-05 22.1822 DUDX -44.6763 25.2086 24707.3 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 1520.2053 1828.3539 3013.9784 180.6688 -37.2391 -648.1096 0.0000 20422.5237 0.0000 26280.3815 0.0000 26280.3815 26280.3815 0.0000 LINE MINIMIZER BRACKET: DX 1.89221e-06 0.00179031 DU -1.68859e-05 22.1822 DUDX -1.0361 25.2086 24707.3 LINE MINIMIZER REDUCING GRADIENT FROM 9606.43 TO 9.60643 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 1524.7754 1832.5173 3029.8339 180.1913 -37.2745 -651.8892 0.0000 20425.1199 0.0000 26303.2742 0.0000 26303.2742 26303.2742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165799 DU 0 22.8927 DUDX -9606.43 -9606.43 37224 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 1519.9619 1828.2980 3013.6129 180.2068 -37.2472 -649.0988 0.0000 20423.0138 0.0000 26278.7474 0.0000 26278.7474 26278.7474 0.0000 LINE MINIMIZER BRACKET: DX 0.000340127 0.00131787 DU -1.63405 24.5268 DUDX -9606.43 -1.26995 37224 LINE MINIMIZER REDUCING GRADIENT FROM 8853.43 TO 8.85343 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 1507.6631 1831.5387 3022.0741 181.4143 -37.2930 -634.4979 0.0000 20425.3678 0.0000 26296.2670 0.0000 26296.2670 26296.2670 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017712 DU 0 17.5196 DUDX -8853.43 -8853.43 28767.8 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 1515.4843 1828.0015 3012.8953 180.1586 -37.2588 -645.9179 0.0000 20423.5239 0.0000 26276.8868 0.0000 26276.8868 26276.8868 0.0000 LINE MINIMIZER BRACKET: DX 0.000418282 0.00135292 DU -1.86058 19.3801 DUDX -8853.43 -37.1356 28767.8 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 1514.2418 1828.0461 3013.0218 180.1871 -37.2625 -644.8540 0.0000 20423.6949 0.0000 26277.0752 0.0000 26277.0752 26277.0752 0.0000 LINE MINIMIZER BRACKET: DX 0.000418282 0.000135292 DU -1.86058 0.188341 DUDX -8853.43 -37.1356 2822.37 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 1515.3555 1828.0029 3012.9000 180.1605 -37.2592 -645.8123 0.0000 20423.5408 0.0000 26276.8883 0.0000 26276.8883 26276.8883 0.0000 LINE MINIMIZER BRACKET: DX 0.000418282 1.35292e-05 DU -1.86058 0.00142314 DUDX -8853.43 -37.1356 248.627 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 1515.4675 1828.0017 3012.8958 180.1588 -37.2589 -645.9042 0.0000 20423.5261 0.0000 26276.8868 0.0000 26276.8868 26276.8868 0.0000 LINE MINIMIZER BRACKET: DX 1.76502e-06 1.17642e-05 DU -2.27516e-05 0.00144589 DUDX -37.1356 0.142681 248.627 LINE MINIMIZER REDUCING GRADIENT FROM 7347.19 TO 7.34719 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 1545.7929 1832.8565 3024.9575 182.4646 -37.3118 -671.7008 0.0000 20424.6295 0.0000 26301.6883 0.0000 26301.6883 26301.6883 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209908 DU 0 24.8015 DUDX -7347.19 -7347.19 31114.2 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 1519.7896 1827.9862 3012.0212 180.2676 -37.2697 -651.0946 0.0000 20423.7003 0.0000 26275.4004 0.0000 26275.4004 26275.4004 0.0000 LINE MINIMIZER BRACKET: DX 0.000402405 0.00169667 DU -1.48636 26.2879 DUDX -7347.19 -35.252 31114.2 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 1521.8218 1828.1139 3012.1036 180.3608 -37.2742 -653.2483 0.0000 20423.7790 0.0000 26275.6567 0.0000 26275.6567 26275.6567 0.0000 LINE MINIMIZER BRACKET: DX 0.000402405 0.000169667 DU -1.48636 0.256231 DUDX -7347.19 -35.252 3056.1 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 1519.9872 1827.9954 3012.0174 180.2756 -37.2702 -651.3109 0.0000 20423.7080 0.0000 26275.4025 0.0000 26275.4025 26275.4025 0.0000 LINE MINIMIZER BRACKET: DX 0.000402405 1.69667e-05 DU -1.48636 0.00201387 DUDX -7347.19 -35.252 273.659 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 1519.8121 1827.9872 3012.0206 180.2685 -37.2698 -651.1194 0.0000 20423.7011 0.0000 26275.4004 0.0000 26275.4004 26275.4004 0.0000 LINE MINIMIZER BRACKET: DX 1.94258e-06 1.50241e-05 DU -5.61754e-05 0.00207004 DUDX -35.252 0.113553 273.659 LINE MINIMIZER REDUCING GRADIENT FROM 7374.26 TO 7.37426 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 1531.1171 1827.1759 3034.5322 179.3710 -37.3205 -654.0698 0.0000 20423.3402 0.0000 26304.1461 0.0000 26304.1461 26304.1461 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00205892 DU 0 28.7457 DUDX -7374.26 -7374.26 35327.2 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 1520.3187 1826.9567 3012.4779 179.7818 -37.2791 -651.7750 0.0000 20423.6054 0.0000 26274.0864 0.0000 26274.0864 26274.0864 0.0000 LINE MINIMIZER BRACKET: DX 0.000355809 0.00170311 DU -1.314 30.0597 DUDX -7374.26 -10.4315 35327.2 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 1520.7741 1826.5949 3013.2046 179.5979 -37.2835 -652.0675 0.0000 20423.5644 0.0000 26274.3850 0.0000 26274.3850 26274.3850 0.0000 LINE MINIMIZER BRACKET: DX 0.000355809 0.000170311 DU -1.314 0.298569 DUDX -7374.26 -10.4315 3517.58 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 1520.3580 1826.9167 3012.5357 179.7620 -37.2796 -651.8049 0.0000 20423.6011 0.0000 26274.0892 0.0000 26274.0892 26274.0892 0.0000 LINE MINIMIZER BRACKET: DX 0.000355809 1.70311e-05 DU -1.314 0.00278141 DUDX -7374.26 -10.4315 342.284 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 1520.3226 1826.9527 3012.4835 179.7799 -37.2792 -651.7780 0.0000 20423.6050 0.0000 26274.0864 0.0000 26274.0864 26274.0864 0.0000 LINE MINIMIZER BRACKET: DX 1.70311e-06 1.5328e-05 DU -2.97742e-06 0.00278438 DUDX -10.4315 24.8393 342.284 LINE MINIMIZER REDUCING GRADIENT FROM 7059.95 TO 7.05995 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 1511.4143 1825.3908 3026.4797 181.5476 -37.3452 -631.6422 0.0000 20422.8003 0.0000 26298.6452 0.0000 26298.6452 26298.6452 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0021103 DU 0 24.5589 DUDX -7059.95 -7059.95 30275.1 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 1516.9552 1825.7534 3012.2468 179.8073 -37.2922 -648.2056 0.0000 20423.4188 0.0000 26272.6837 0.0000 26272.6837 26272.6837 0.0000 LINE MINIMIZER BRACKET: DX 0.000398412 0.00171189 DU -1.40271 25.9616 DUDX -7059.95 16.3659 30275.1 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 1517.2567 1825.8544 3012.2097 179.7981 -37.2909 -648.5676 0.0000 20423.4367 0.0000 26272.6972 0.0000 26272.6972 26272.6972 0.0000 LINE MINIMIZER BRACKET: DX 3.98412e-05 0.00171189 DU -0.0134785 25.9616 DUDX -690.697 16.3659 30275.1 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 1516.9850 1825.7633 3012.2424 179.8063 -37.2920 -648.2418 0.0000 20423.4206 0.0000 26272.6837 0.0000 26272.6837 26272.6837 0.0000 LINE MINIMIZER BRACKET: DX 3.98412e-06 0.00171189 DU -5.86989e-05 25.9616 DUDX -54.3345 16.3659 30275.1 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 1516.9631 1825.7560 3012.2456 179.8070 -37.2921 -648.2151 0.0000 20423.4193 0.0000 26272.6837 0.0000 26272.6837 26272.6837 0.0000 LINE MINIMIZER BRACKET: DX 1.04832e-06 0.00171189 DU -1.64779e-05 25.9616 DUDX -2.23686 16.3659 30275.1 LINE MINIMIZER REDUCING GRADIENT FROM 6199.19 TO 6.19919 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 1545.9527 1827.2071 3026.0115 183.2549 -37.3696 -673.0506 0.0000 20422.3506 0.0000 26294.3566 0.0000 26294.3566 26294.3566 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00237462 DU 0 21.6729 DUDX -6199.19 -6199.19 24388.4 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 1521.5344 1825.2448 3011.8609 180.1706 -37.3083 -653.4714 0.0000 20423.1686 0.0000 26271.1995 0.0000 26271.1995 26271.1995 0.0000 LINE MINIMIZER BRACKET: DX 0.000480252 0.00189437 DU -1.48419 23.1571 DUDX -6199.19 16.5449 24388.4 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 1521.0477 1825.2777 3011.8267 180.1266 -37.3067 -652.9511 0.0000 20423.1929 0.0000 26271.2137 0.0000 26271.2137 26271.2137 0.0000 LINE MINIMIZER BRACKET: DX 4.80252e-05 0.00189437 DU -0.0141554 23.1571 DUDX -604.469 16.5449 24388.4 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 1521.4854 1825.2479 3011.8567 180.1661 -37.3082 -653.4195 0.0000 20423.1710 0.0000 26271.1996 0.0000 26271.1996 26271.1996 0.0000 LINE MINIMIZER BRACKET: DX 4.80252e-06 0.00189437 DU -9.87433e-05 23.1571 DUDX -45.5506 16.5449 24388.4 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 1521.5234 1825.2455 3011.8599 180.1696 -37.3083 -653.4598 0.0000 20423.1691 0.0000 26271.1995 0.0000 26271.1995 26271.1995 0.0000 LINE MINIMIZER BRACKET: DX 3.73183e-06 1.07069e-06 DU -0.000114238 1.5495e-05 DUDX -45.5506 2.70118 16.5449 LINE MINIMIZER REDUCING GRADIENT FROM 9511.93 TO 9.51193 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 1525.1267 1827.6433 3017.5648 180.8603 -37.3606 -657.0390 0.0000 20422.5580 0.0000 26279.3536 0.0000 26279.3536 26279.3536 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157137 DU 0 8.15408 DUDX -9511.93 -9511.93 19904.2 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 1521.4614 1825.1455 3011.2793 180.1133 -37.3260 -654.8180 0.0000 20422.9260 0.0000 26268.7816 0.0000 26268.7816 26268.7816 0.0000 LINE MINIMIZER BRACKET: DX 0.000508357 0.00106302 DU -2.41793 10.572 DUDX -9511.93 -1.73689 19904.2 LINE MINIMIZER REDUCING GRADIENT FROM 11918.5 TO 11.9185 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 1507.0555 1825.7008 3016.7822 180.4349 -37.3835 -640.7339 0.0000 20422.3821 0.0000 26274.2381 0.0000 26274.2381 26274.2381 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125314 DU 0 5.45653 DUDX -11918.5 -11918.5 20696.3 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 1515.1869 1824.5758 3010.9450 179.9362 -37.3479 -649.9325 0.0000 20422.6769 0.0000 26266.0404 0.0000 26266.0404 26266.0404 0.0000 LINE MINIMIZER BRACKET: DX 0.000458912 0.000794229 DU -2.74115 8.19768 DUDX -11918.5 -21.2966 20696.3 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 1514.2181 1824.5678 3011.1619 179.9402 -37.3516 -649.0554 0.0000 20422.6396 0.0000 26266.1207 0.0000 26266.1207 26266.1207 0.0000 LINE MINIMIZER BRACKET: DX 0.000458912 7.94229e-05 DU -2.74115 0.0802702 DUDX -11918.5 -21.2966 2042.34 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 1515.0884 1824.5738 3010.9630 179.9362 -37.3483 -649.8452 0.0000 20422.6731 0.0000 26266.0411 0.0000 26266.0411 26266.0411 0.0000 LINE MINIMIZER BRACKET: DX 0.000458912 7.94229e-06 DU -2.74115 0.000643629 DUDX -11918.5 -21.2966 184.998 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 1515.1766 1824.5756 3010.9468 179.9362 -37.3480 -649.9234 0.0000 20422.6766 0.0000 26266.0404 0.0000 26266.0404 26266.0404 0.0000 LINE MINIMIZER BRACKET: DX 0.000458912 8.26422e-07 DU -2.74115 3.08814e-05 DUDX -11918.5 -21.2966 0.168514 LINE MINIMIZER REDUCING GRADIENT FROM 11845.4 TO 11.8454 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 1543.3240 1824.8924 3017.0800 181.3605 -37.4231 -678.5082 0.0000 20422.0153 0.0000 26272.7409 0.0000 26272.7409 26272.7409 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126428 DU 0 6.70043 DUDX -11845.4 -11845.4 22476.9 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 1523.6951 1823.9522 3010.7376 180.1902 -37.3748 -660.1465 0.0000 20422.3982 0.0000 26263.4519 0.0000 26263.4519 26263.4519 0.0000 LINE MINIMIZER BRACKET: DX 0.000436736 0.000827542 DU -2.58852 9.28896 DUDX -11845.4 -8.09918 22476.9 LINE MINIMIZER REDUCING GRADIENT FROM 12506.9 TO 12.5069 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 1520.0321 1824.2181 3014.9249 182.2707 -37.4441 -655.5258 0.0000 20421.0234 0.0000 26269.4993 0.0000 26269.4993 26269.4993 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120427 DU 0 6.04743 DUDX -12506.9 -12506.9 22628.7 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 1521.1701 1823.2876 3009.9346 180.6605 -37.4005 -658.7491 0.0000 20421.8558 0.0000 26260.7590 0.0000 26260.7590 26260.7590 0.0000 LINE MINIMIZER BRACKET: DX 0.000429635 0.00077464 DU -2.69291 8.74034 DUDX -12506.9 -23.1557 22628.7 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 1520.8579 1823.2572 3010.0609 180.7774 -37.4051 -658.4678 0.0000 20421.7642 0.0000 26260.8446 0.0000 26260.8446 26260.8446 0.0000 LINE MINIMIZER BRACKET: DX 0.000429635 7.7464e-05 DU -2.69291 0.0856214 DUDX -12506.9 -23.1557 2232.03 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 1521.1369 1823.2833 3009.9435 180.6718 -37.4010 -658.7214 0.0000 20421.8466 0.0000 26260.7598 0.0000 26260.7598 26260.7598 0.0000 LINE MINIMIZER BRACKET: DX 0.000429635 7.7464e-06 DU -2.69291 0.000754584 DUDX -12506.9 -23.1557 202.285 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 1521.1668 1823.2872 3009.9354 180.6617 -37.4006 -658.7463 0.0000 20421.8549 0.0000 26260.7590 0.0000 26260.7590 26260.7590 0.0000 LINE MINIMIZER BRACKET: DX 0.000429635 7.7464e-07 DU -2.69291 9.26032e-06 DUDX -12506.9 -23.1557 -0.612367 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 1521.1701 1823.2876 3009.9346 180.6605 -37.4005 -658.7491 0.0000 20421.8558 0.0000 26260.7590 0.0000 26260.7590 26260.7590 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 10652 TO 10.652 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 1508.9591 1821.4840 3017.4223 179.4102 -37.4368 -642.2579 0.0000 20419.3477 0.0000 26266.9285 0.0000 26266.9285 26266.9285 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142589 DU 0 6.16951 DUDX -10652 -10652 19380.8 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 1515.5557 1821.8580 3010.4361 179.9181 -37.4144 -653.2134 0.0000 20420.9111 0.0000 26258.0513 0.0000 26258.0513 26258.0513 0.0000 LINE MINIMIZER BRACKET: DX 0.000507002 0.000918884 DU -2.70772 8.87723 DUDX -10652 -22.4977 19380.8 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 1514.6877 1821.6918 3010.7823 179.8188 -37.4168 -652.1719 0.0000 20420.7460 0.0000 26258.1379 0.0000 26258.1379 26258.1379 0.0000 LINE MINIMIZER BRACKET: DX 0.000507002 9.18884e-05 DU -2.70772 0.0865904 DUDX -10652 -22.4977 1908.6 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 1515.4669 1821.8401 3010.4672 179.9077 -37.4146 -653.1098 0.0000 20420.8944 0.0000 26258.0519 0.0000 26258.0519 26258.0519 0.0000 LINE MINIMIZER BRACKET: DX 0.000507002 9.18884e-06 DU -2.70772 0.00065003 DUDX -10652 -22.4977 170.543 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 1515.5450 1821.8559 3010.4398 179.9169 -37.4144 -653.2009 0.0000 20420.9091 0.0000 26258.0513 0.0000 26258.0513 26258.0513 0.0000 LINE MINIMIZER BRACKET: DX 0.000507002 1.10859e-06 DU -2.70772 3.69091e-05 DUDX -10652 -22.4977 0.790907 LINE MINIMIZER REDUCING GRADIENT FROM 11877.4 TO 11.8774 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 1546.8437 1825.0043 3011.9881 181.7739 -37.4394 -680.7108 0.0000 20417.9332 0.0000 26265.3929 0.0000 26265.3929 26265.3929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127916 DU 0 7.34159 DUDX -11877.4 -11877.4 23351.6 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 1524.8145 1822.1067 3008.8177 180.2919 -37.4237 -662.9672 0.0000 20419.8520 0.0000 26255.4919 0.0000 26255.4919 26255.4919 0.0000 LINE MINIMIZER BRACKET: DX 0.00043121 0.000847947 DU -2.55941 9.90099 DUDX -11877.4 4.61462 23351.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 12069.7 TO 12.0697 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 1463.6996 1819.7070 3211.7020 193.8246 -37.4112 -516.7969 0.0000 20419.8592 0.0000 26554.5842 0.0000 26554.5842 26554.5842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332546 DU 0 299.092 DUDX -12069.7 -12069.7 194941 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 1514.4825 1820.5050 3009.9684 179.9770 -37.4225 -652.5757 0.0000 20419.8373 0.0000 26254.7721 0.0000 26254.7721 26254.7721 0.0000 LINE MINIMIZER BRACKET: DX 0.000332546 0.00299291 DU -0.719834 299.812 DUDX -12069.7 7775.81 194941 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 1518.4123 1821.0950 3009.0180 180.0567 -37.4230 -656.7343 0.0000 20419.8427 0.0000 26254.2675 0.0000 26254.2675 26254.2675 0.0000 LINE MINIMIZER BRACKET: DX 0.00020248 0.000130066 DU -1.2244 0.504562 DUDX -12069.7 -11.5587 7775.81 LINE MINIMIZER REDUCING GRADIENT FROM 6073.09 TO 6.07309 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 1840.0957 1928.7320 3292.1548 224.8909 -37.4152 -596.8148 0.0000 20420.5844 0.0000 27072.2278 0.0000 27072.2278 27072.2278 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0111389 DU 0 817.96 DUDX -6073.09 -6073.09 153526 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 1517.4652 1819.4779 3009.8559 181.2747 -37.4221 -654.1698 0.0000 20419.8540 0.0000 26256.3359 0.0000 26256.3359 26256.3359 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111389 DU 0 2.06838 DUDX -6073.09 -6073.09 9787.17 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 1517.1807 1820.1498 3008.6174 180.4383 -37.4226 -655.8366 0.0000 20419.8453 0.0000 26252.9722 0.0000 26252.9722 26252.9722 0.0000 LINE MINIMIZER BRACKET: DX 0.000426528 0.000687358 DU -1.29532 3.3637 DUDX -6073.09 -0.286759 9787.17 LINE MINIMIZER REDUCING GRADIENT FROM 5510.92 TO 5.51092 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 1840.8596 1898.4461 3262.0431 200.5640 -37.3183 -799.8976 0.0000 20417.6720 0.0000 26782.3689 0.0000 26782.3689 26782.3689 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00959833 DU 0 529.397 DUDX -5510.92 -5510.92 115140 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 1535.5991 1819.4675 3010.1580 179.8829 -37.4124 -673.7018 0.0000 20419.5628 0.0000 26253.5562 0.0000 26253.5562 26253.5562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000959833 DU 0 0.584008 DUDX -5510.92 -5510.92 6723.33 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 1525.0906 1819.6088 3008.6544 180.1174 -37.4180 -663.9877 0.0000 20419.7164 0.0000 26251.7818 0.0000 26251.7818 26251.7818 0.0000 LINE MINIMIZER BRACKET: DX 0.000432199 0.000527635 DU -1.19039 1.7744 DUDX -5510.92 1.38903 6723.33 LINE MINIMIZER REDUCING GRADIENT FROM 5788.59 TO 5.78859 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 1476.2922 1873.4009 3157.0508 190.4500 -37.3385 -494.1968 0.0000 20414.4971 0.0000 26580.1557 0.0000 26580.1557 26580.1557 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00714515 DU 0 328.374 DUDX -5788.59 -5788.59 97516.2 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 1511.9482 1819.2071 3008.5029 179.4944 -37.4103 -649.5260 0.0000 20419.1362 0.0000 26251.3524 0.0000 26251.3524 26251.3524 0.0000 LINE MINIMIZER BRACKET: DX 0.000714515 0.00643064 DU -0.429379 328.803 DUDX -5788.59 4587.25 97516.2 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 1517.5330 1819.2261 3008.1508 179.7234 -37.4137 -655.9827 0.0000 20419.3911 0.0000 26250.6280 0.0000 26250.6280 26250.6280 0.0000 LINE MINIMIZER BRACKET: DX 0.000398638 0.000315877 DU -1.15385 0.724473 DUDX -5788.59 -0.0422542 4587.25 LINE MINIMIZER REDUCING GRADIENT FROM 6305.36 TO 6.30536 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 1532.5627 1848.4374 3129.6250 193.1225 -37.3762 -606.5497 0.0000 20410.7367 0.0000 26470.5583 0.0000 26470.5583 26470.5583 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0057226 DU 0 219.93 DUDX -6305.36 -6305.36 82390.9 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 1514.3304 1818.1915 3008.3416 179.7748 -37.4102 -652.0838 0.0000 20418.4676 0.0000 26249.6119 0.0000 26249.6119 26249.6119 0.0000 LINE MINIMIZER BRACKET: DX 0.00057226 0.00515034 DU -1.01608 220.946 DUDX -6305.36 2751.16 82390.9 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 1515.1934 1818.4133 3007.9936 179.7290 -37.4113 -653.2923 0.0000 20418.7468 0.0000 26249.3725 0.0000 26249.3725 26249.3725 0.0000 LINE MINIMIZER BRACKET: DX 0.000398361 0.000173899 DU -1.25545 0.239373 DUDX -6305.36 1.14811 2751.16 LINE MINIMIZER REDUCING GRADIENT FROM 7350.52 TO 7.35052 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 1673.6371 1851.0343 3067.6960 187.1769 -37.3840 -748.8459 0.0000 20408.8121 0.0000 26402.1265 0.0000 26402.1265 26402.1265 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00457471 DU 0 152.754 DUDX -7350.52 -7350.52 73720.5 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 1526.4735 1818.4238 3007.6354 179.6735 -37.4088 -664.5994 0.0000 20417.6963 0.0000 26247.8942 0.0000 26247.8942 26247.8942 0.0000 LINE MINIMIZER BRACKET: DX 0.000457471 0.00411724 DU -1.47829 154.232 DUDX -7350.52 881.751 73720.5 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 1525.2161 1818.3881 3007.6056 179.6708 -37.4091 -663.4073 0.0000 20417.8083 0.0000 26247.8726 0.0000 26247.8726 26247.8726 0.0000 LINE MINIMIZER BRACKET: DX 0.000408436 4.90342e-05 DU -1.49996 0.0216621 DUDX -7350.52 0.956491 881.751 LINE MINIMIZER REDUCING GRADIENT FROM 6178.07 TO 6.17807 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 1470.1771 1840.0939 3080.8665 185.0078 -37.3619 -547.7408 0.0000 20408.8627 0.0000 26399.9053 0.0000 26399.9053 26399.9053 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00467634 DU 0 152.033 DUDX -6178.07 -6178.07 71645.2 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 1515.5722 1817.9971 3007.7622 179.3694 -37.4048 -653.3848 0.0000 20416.8628 0.0000 26246.7741 0.0000 26246.7741 26246.7741 0.0000 LINE MINIMIZER BRACKET: DX 0.000467634 0.0042087 DU -1.09849 153.131 DUDX -6178.07 1484.37 71645.2 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 1517.3681 1818.0283 3007.6080 179.4133 -37.4056 -655.3502 0.0000 20417.0450 0.0000 26246.7069 0.0000 26246.7069 26246.7069 0.0000 LINE MINIMIZER BRACKET: DX 0.000377095 9.05387e-05 DU -1.16561 0.0671259 DUDX -6178.07 -1.21421 1484.37 LINE MINIMIZER REDUCING GRADIENT FROM 5062.05 TO 5.06205 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 1539.1280 1839.0704 3088.7804 187.1407 -37.3505 -639.5224 0.0000 20410.3086 0.0000 26387.5550 0.0000 26387.5550 26387.5550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00525284 DU 0 140.848 DUDX -5062.05 -5062.05 58593.5 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 1516.0771 1818.0044 3007.7940 179.3627 -37.4006 -654.4308 0.0000 20416.3193 0.0000 26245.7261 0.0000 26245.7261 26245.7261 0.0000 LINE MINIMIZER BRACKET: DX 0.000525284 0.00472756 DU -0.980856 141.829 DUDX -5062.05 1327.24 58593.5 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 1516.2829 1817.9705 3007.6085 179.3581 -37.4017 -654.6337 0.0000 20416.4691 0.0000 26245.6537 0.0000 26245.6537 26245.6537 0.0000 LINE MINIMIZER BRACKET: DX 0.000416163 0.000109121 DU -1.05324 0.0723798 DUDX -5062.05 0.15899 1327.24 LINE MINIMIZER REDUCING GRADIENT FROM 6085.67 TO 6.08567 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 1610.8639 1841.6828 3044.2629 185.0551 -37.3820 -714.6620 0.0000 20411.1252 0.0000 26340.9460 0.0000 26340.9460 26340.9460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0040944 DU 0 95.2923 DUDX -6085.67 -6085.67 52663.7 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 1522.8064 1818.4777 3006.8561 179.4735 -37.4002 -661.7163 0.0000 20415.8634 0.0000 26244.3607 0.0000 26244.3607 26244.3607 0.0000 LINE MINIMIZER BRACKET: DX 0.000424346 0.00367005 DU -1.29305 96.5853 DUDX -6085.67 -8.2375 52663.7 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 1529.0542 1819.2797 3007.0534 179.6622 -37.3988 -667.6774 0.0000 20415.3491 0.0000 26245.3225 0.0000 26245.3225 26245.3225 0.0000 LINE MINIMIZER BRACKET: DX 0.000424346 0.000367005 DU -1.29305 0.961861 DUDX -6085.67 -8.2375 5250.52 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 1523.4059 1818.5428 3006.8404 179.4887 -37.4001 -662.3192 0.0000 20415.8116 0.0000 26244.3700 0.0000 26244.3700 26244.3700 0.0000 LINE MINIMIZER BRACKET: DX 0.000424346 3.67005e-05 DU -1.29305 0.00937651 DUDX -6085.67 -8.2375 517.534 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 1522.8661 1818.4841 3006.8541 179.4750 -37.4002 -661.7767 0.0000 20415.8582 0.0000 26244.3607 0.0000 26244.3607 26244.3607 0.0000 LINE MINIMIZER BRACKET: DX 3.67005e-06 3.30305e-05 DU -3.81503e-06 0.00938032 DUDX -8.2375 44.3385 517.534 LINE MINIMIZER REDUCING GRADIENT FROM 5516.73 TO 5.51673 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 1460.9112 1820.5555 3042.0846 186.0491 -37.3549 -558.6245 0.0000 20411.0384 0.0000 26324.6594 0.0000 26324.6594 26324.6594 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00428751 DU 0 80.2988 DUDX -5516.73 -5516.73 43145.6 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 1513.0880 1817.0652 3006.4812 179.7075 -37.3957 -651.1911 0.0000 20415.2521 0.0000 26243.0070 0.0000 26243.0070 26243.0070 0.0000 LINE MINIMIZER BRACKET: DX 0.000487788 0.00379973 DU -1.35363 81.6524 DUDX -5516.73 -31.0385 43145.6 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 1505.9571 1816.2537 3006.9691 179.9799 -37.3921 -642.7495 0.0000 20414.7904 0.0000 26243.8086 0.0000 26243.8086 26243.8086 0.0000 LINE MINIMIZER BRACKET: DX 0.000487788 0.000379973 DU -1.35363 0.801536 DUDX -5516.73 -31.0385 4250.62 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 1512.3558 1816.9724 3006.4993 179.7311 -37.3954 -650.3547 0.0000 20415.2056 0.0000 26243.0140 0.0000 26243.0140 26243.0140 0.0000 LINE MINIMIZER BRACKET: DX 0.000487788 3.79973e-05 DU -1.35363 0.00700652 DUDX -5516.73 -31.0385 396.793 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 1513.0146 1817.0558 3006.4827 179.7098 -37.3957 -651.1076 0.0000 20415.2475 0.0000 26243.0070 0.0000 26243.0070 26243.0070 0.0000 LINE MINIMIZER BRACKET: DX 0.000487788 3.79973e-06 DU -1.35363 1.72976e-06 DUDX -5516.73 -31.0385 11.7413 LINE MINIMIZER REDUCING GRADIENT FROM 6198.21 TO 6.19821 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 1576.6253 1818.4868 3043.8690 180.6098 -37.3098 -684.2682 0.0000 20409.6502 0.0000 26307.6631 0.0000 26307.6631 26307.6631 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00351007 DU 0 64.6561 DUDX -6198.21 -6198.21 42808.4 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 1518.4224 1815.6295 3007.0069 179.3511 -37.3857 -655.8604 0.0000 20414.4848 0.0000 26241.6486 0.0000 26241.6486 26241.6486 0.0000 LINE MINIMIZER BRACKET: DX 0.000441869 0.0030682 DU -1.35842 66.0145 DUDX -6198.21 46.12 42808.4 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 1517.8476 1815.7513 3006.8995 179.3809 -37.3867 -655.3926 0.0000 20414.5603 0.0000 26241.6603 0.0000 26241.6603 26241.6603 0.0000 LINE MINIMIZER BRACKET: DX 4.41869e-05 0.0030682 DU -0.0117345 66.0145 DUDX -577.401 46.12 42808.4 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 1518.3646 1815.6414 3006.9956 179.3540 -37.3858 -655.8137 0.0000 20414.4923 0.0000 26241.6485 0.0000 26241.6485 26241.6485 0.0000 LINE MINIMIZER BRACKET: DX 3.97682e-05 4.41869e-06 DU -0.0118215 8.70684e-05 DUDX -577.401 -16.2228 46.12 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 1518.3776 1815.6387 3006.9981 179.3534 -37.3857 -655.8242 0.0000 20414.4906 0.0000 26241.6485 0.0000 26241.6485 26241.6485 0.0000 LINE MINIMIZER BRACKET: DX 3.97682e-05 9.97616e-07 DU -0.0118215 8.45692e-07 DUDX -577.401 -16.2228 -2.14729 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 1518.3646 1815.6414 3006.9956 179.3540 -37.3858 -655.8137 0.0000 20414.4923 0.0000 26241.6485 0.0000 26241.6485 26241.6485 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6395 TO 6.395 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 1569.4437 1819.6550 3043.4990 184.2407 -37.3585 -679.0344 0.0000 20407.2791 0.0000 26307.7246 0.0000 26307.7246 26307.7246 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312341 DU 0 66.0761 DUDX -6395 -6395 48747.3 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 1522.4997 1814.8971 3006.5186 179.4329 -37.3832 -659.0837 0.0000 20413.6055 0.0000 26240.4869 0.0000 26240.4869 26240.4869 0.0000 LINE MINIMIZER BRACKET: DX 0.000362507 0.0027609 DU -1.16164 67.2377 DUDX -6395 -12.8733 48747.3 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 1525.9663 1814.5429 3006.9810 179.5789 -37.3812 -661.4718 0.0000 20412.9387 0.0000 26241.1549 0.0000 26241.1549 26241.1549 0.0000 LINE MINIMIZER BRACKET: DX 0.000362507 0.00027609 DU -1.16164 0.668017 DUDX -6395 -12.8733 4852.39 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 1522.8340 1814.8534 3006.5327 179.4442 -37.3830 -659.3264 0.0000 20413.5385 0.0000 26240.4933 0.0000 26240.4933 26240.4933 0.0000 LINE MINIMIZER BRACKET: DX 0.000362507 2.7609e-05 DU -1.16164 0.00636961 DUDX -6395 -12.8733 473.483 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 1522.5330 1814.8926 3006.5197 179.4340 -37.3832 -659.1080 0.0000 20413.5987 0.0000 26240.4869 0.0000 26240.4869 26240.4869 0.0000 LINE MINIMIZER BRACKET: DX 2.7609e-06 2.48481e-05 DU -1.53598e-05 0.00638497 DUDX -12.8733 35.7609 473.483 LINE MINIMIZER REDUCING GRADIENT FROM 6218.26 TO 6.21826 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 1494.7033 1817.1312 3019.5555 184.1095 -37.3723 -602.6489 0.0000 20406.1655 0.0000 26281.6438 0.0000 26281.6438 26281.6438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0029484 DU 0 41.1569 DUDX -6218.26 -6218.26 34299 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 1515.9217 1813.8457 3005.6134 179.8140 -37.3822 -651.1442 0.0000 20412.3973 0.0000 26239.0658 0.0000 26239.0658 26239.0658 0.0000 LINE MINIMIZER BRACKET: DX 0.000454319 0.00249408 DU -1.42106 42.578 DUDX -6218.26 -34.8124 34299 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 1512.6508 1813.4859 3005.5666 180.0753 -37.3815 -646.6622 0.0000 20411.7464 0.0000 26239.4813 0.0000 26239.4813 26239.4813 0.0000 LINE MINIMIZER BRACKET: DX 0.000454319 0.000249408 DU -1.42106 0.41549 DUDX -6218.26 -34.8124 3367.58 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 1515.5832 1813.8029 3005.5943 179.8385 -37.3821 -650.6995 0.0000 20412.3319 0.0000 26239.0692 0.0000 26239.0692 26239.0692 0.0000 LINE MINIMIZER BRACKET: DX 0.000454319 2.49408e-05 DU -1.42106 0.00335786 DUDX -6218.26 -34.8124 305.16 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 1515.8868 1813.8412 3005.6113 179.8165 -37.3822 -651.0985 0.0000 20412.3906 0.0000 26239.0658 0.0000 26239.0658 26239.0658 0.0000 LINE MINIMIZER BRACKET: DX 2.56203e-06 2.23788e-05 DU -2.34664e-05 0.00338133 DUDX -34.8124 0.108534 305.16 LINE MINIMIZER REDUCING GRADIENT FROM 5526.21 TO 5.52621 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 1566.7367 1824.4444 3031.3018 180.9425 -37.3488 -687.2794 0.0000 20405.0227 0.0000 26283.8198 0.0000 26283.8198 26283.8198 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0031377 DU 0 44.754 DUDX -5526.21 -5526.21 34040.7 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 1521.1015 1814.1665 3005.8344 179.5496 -37.3780 -656.7305 0.0000 20411.3127 0.0000 26237.8562 0.0000 26237.8562 26237.8562 0.0000 LINE MINIMIZER BRACKET: DX 0.000438101 0.0026996 DU -1.20962 45.9636 DUDX -5526.21 3.82325 34040.7 LINE MINIMIZER REDUCING GRADIENT FROM 5382.14 TO 5.38214 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 1525.7115 1819.7060 3032.0793 184.6551 -37.3307 -648.5428 0.0000 20405.4196 0.0000 26281.6980 0.0000 26281.6980 26281.6980 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030837 DU 0 43.8419 DUDX -5382.14 -5382.14 33823 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 1520.0031 1813.8937 3005.7783 179.8450 -37.3720 -655.8886 0.0000 20410.4565 0.0000 26236.7160 0.0000 26236.7160 26236.7160 0.0000 LINE MINIMIZER BRACKET: DX 0.000423404 0.0026603 DU -1.14016 44.982 DUDX -5382.14 -2.57109 33823 LINE MINIMIZER REDUCING GRADIENT FROM 6334.87 TO 6.33487 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 1494.5856 1816.9376 3027.4717 181.4180 -37.3551 -615.3193 0.0000 20405.8078 0.0000 26273.5463 0.0000 26273.5463 26273.5463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00254906 DU 0 36.8303 DUDX -6334.87 -6334.87 35249.9 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 1514.5925 1813.3527 3005.6241 179.6956 -37.3698 -650.1098 0.0000 20409.6989 0.0000 26235.4842 0.0000 26235.4842 26235.4842 0.0000 LINE MINIMIZER BRACKET: DX 0.000388481 0.00216058 DU -1.23185 38.0622 DUDX -6334.87 -6.03991 35249.9 LINE MINIMIZER REDUCING GRADIENT FROM 6551.13 TO 6.55113 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 1548.8951 1819.7114 3018.6462 181.0954 -37.3933 -673.3230 0.0000 20406.0915 0.0000 26263.7233 0.0000 26263.7233 26263.7233 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00240656 DU 0 28.2391 DUDX -6551.13 -6551.13 29963.8 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 1519.2621 1813.4366 3004.7694 179.5729 -37.3745 -654.5884 0.0000 20408.9977 0.0000 26234.0758 0.0000 26234.0758 26234.0758 0.0000 LINE MINIMIZER BRACKET: DX 0.000431102 0.00197546 DU -1.40835 29.6475 DUDX -6551.13 15.3579 29963.8 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 1518.7660 1813.4075 3004.7921 179.5778 -37.3741 -654.1468 0.0000 20409.0668 0.0000 26234.0893 0.0000 26234.0893 26234.0893 0.0000 LINE MINIMIZER BRACKET: DX 4.31102e-05 0.00197546 DU -0.0134745 29.6475 DUDX -640.765 15.3579 29963.8 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 1519.2122 1813.4334 3004.7711 179.5733 -37.3745 -654.5443 0.0000 20409.0046 0.0000 26234.0759 0.0000 26234.0759 26234.0759 0.0000 LINE MINIMIZER BRACKET: DX 4.31102e-06 0.00197546 DU -7.76621e-05 29.6475 DUDX -50.2491 15.3579 29963.8 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 1519.2506 1813.4358 3004.7698 179.5730 -37.3745 -654.5782 0.0000 20408.9993 0.0000 26234.0758 0.0000 26234.0758 26234.0758 0.0000 LINE MINIMIZER BRACKET: DX 9.91952e-07 0.00197546 DU -2.073e-06 29.6475 DUDX 0.26205 15.3579 29963.8 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 1519.2621 1813.4366 3004.7694 179.5729 -37.3745 -654.5884 0.0000 20408.9977 0.0000 26234.0758 0.0000 26234.0758 26234.0758 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6759.09 TO 6.75909 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 1533.7975 1815.7814 3024.7943 180.2102 -37.4080 -658.9894 0.0000 20405.0984 0.0000 26263.2843 0.0000 26263.2843 26263.2843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00227388 DU 0 29.2085 DUDX -6759.09 -6759.09 32374.6 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 1520.4225 1812.8869 3004.8490 179.3283 -37.3807 -655.6234 0.0000 20408.2719 0.0000 26232.7545 0.0000 26232.7545 26232.7545 0.0000 LINE MINIMIZER BRACKET: DX 0.000391989 0.00188189 DU -1.32132 30.5298 DUDX -6759.09 15.6305 32374.6 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 1520.2811 1812.9240 3004.7775 179.3461 -37.3801 -655.5251 0.0000 20408.3435 0.0000 26232.7671 0.0000 26232.7671 26232.7671 0.0000 LINE MINIMIZER BRACKET: DX 3.91989e-05 0.00188189 DU -0.0126296 30.5298 DUDX -661.37 15.6305 32374.6 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 1520.4081 1812.8905 3004.8412 179.3300 -37.3807 -655.6136 0.0000 20408.2790 0.0000 26232.7545 0.0000 26232.7545 26232.7545 0.0000 LINE MINIMIZER BRACKET: DX 3.91989e-06 0.00188189 DU -4.3232e-05 30.5298 DUDX -52.0645 15.6305 32374.6 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 1520.4182 1812.8880 3004.8467 179.3288 -37.3807 -655.6205 0.0000 20408.2739 0.0000 26232.7544 0.0000 26232.7544 26232.7544 0.0000 LINE MINIMIZER BRACKET: DX 2.77076e-06 1.14912e-06 DU -8.8014e-05 4.47819e-05 DUDX -52.0645 -4.21427 15.6305 LINE MINIMIZER REDUCING GRADIENT FROM 7235.26 TO 7.23526 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 1503.4670 1820.6935 3019.7783 178.6302 -37.4071 -627.7822 0.0000 20403.1815 0.0000 26260.5611 0.0000 26260.5611 26260.5611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00208832 DU 0 27.8067 DUDX -7235.26 -7235.26 33880.3 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 1515.9998 1813.2752 3004.4634 178.8629 -37.3857 -651.1170 0.0000 20407.3247 0.0000 26231.4233 0.0000 26231.4233 26231.4233 0.0000 LINE MINIMIZER BRACKET: DX 0.000367618 0.0017207 DU -1.33114 29.1379 DUDX -7235.26 -5.30344 33880.3 LINE MINIMIZER REDUCING GRADIENT FROM 6087.75 TO 6.08775 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 1543.5314 1821.1635 3020.8404 182.0872 -37.3782 -671.6356 0.0000 20400.0849 0.0000 26258.6935 0.0000 26258.6935 26258.6935 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024268 DU 0 27.2702 DUDX -6087.75 -6087.75 28561.2 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 1519.2613 1813.6588 3004.4779 179.1347 -37.3848 -655.0234 0.0000 20406.0013 0.0000 26230.1258 0.0000 26230.1258 26230.1258 0.0000 LINE MINIMIZER BRACKET: DX 0.000426375 0.00200042 DU -1.29752 28.5677 DUDX -6087.75 0.76515 28561.2 LINE MINIMIZER REDUCING GRADIENT FROM 5484.98 TO 5.48498 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 1524.1458 1823.0243 3016.6424 179.9158 -37.3972 -652.3268 0.0000 20397.0779 0.0000 26251.0824 0.0000 26251.0824 26251.0824 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00262419 DU 0 20.9566 DUDX -5484.98 -5484.98 21469.3 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 1518.6720 1814.6138 3004.3913 178.9579 -37.3878 -654.7161 0.0000 20404.1287 0.0000 26228.6598 0.0000 26228.6598 26228.6598 0.0000 LINE MINIMIZER BRACKET: DX 0.000534249 0.00208994 DU -1.46598 22.4226 DUDX -5484.98 -2.60496 21469.3 LINE MINIMIZER REDUCING GRADIENT FROM 6931.91 TO 6.93191 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 1514.5490 1822.3300 3016.6695 177.8905 -37.4178 -642.1034 0.0000 20395.5801 0.0000 26247.4980 0.0000 26247.4980 26247.4980 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00203931 DU 0 18.8382 DUDX -6931.91 -6931.91 25355.2 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 1516.5762 1815.4269 3004.2038 178.4136 -37.3947 -652.3157 0.0000 20402.2398 0.0000 26227.1498 0.0000 26227.1498 26227.1498 0.0000 LINE MINIMIZER BRACKET: DX 0.000437131 0.00160218 DU -1.51001 20.3482 DUDX -6931.91 19.2582 25355.2 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 1516.7561 1815.3250 3004.1528 178.4602 -37.3941 -652.5632 0.0000 20402.4273 0.0000 26227.1641 0.0000 26227.1641 26227.1641 0.0000 LINE MINIMIZER BRACKET: DX 4.37131e-05 0.00160218 DU -0.0143254 20.3482 DUDX -674.806 19.2582 25355.2 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 1516.5939 1815.4165 3004.1980 178.4181 -37.3947 -652.3406 0.0000 20402.2586 0.0000 26227.1499 0.0000 26227.1499 26227.1499 0.0000 LINE MINIMIZER BRACKET: DX 4.37131e-06 0.00160218 DU -0.000112003 20.3482 DUDX -50.1387 19.2582 25355.2 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 1516.5800 1815.4246 3004.2026 178.4145 -37.3947 -652.3211 0.0000 20402.2438 0.0000 26227.1498 0.0000 26227.1498 26227.1498 0.0000 LINE MINIMIZER BRACKET: DX 9.37863e-07 0.00160218 DU -2.41025e-05 20.3482 DUDX 4.36899 19.2582 25355.2 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 1516.5762 1815.4269 3004.2038 178.4136 -37.3947 -652.3157 0.0000 20402.2398 0.0000 26227.1498 0.0000 26227.1498 26227.1498 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7894.69 TO 7.89469 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 1536.9062 1819.3489 3013.3740 179.5031 -37.4425 -664.6846 0.0000 20395.2790 0.0000 26242.2842 0.0000 26242.2842 26242.2842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176673 DU 0 15.1344 DUDX -7894.69 -7894.69 25044.2 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 1520.1625 1815.5118 3003.9038 178.3552 -37.4067 -655.5600 0.0000 20400.5096 0.0000 26225.4763 0.0000 26225.4763 26225.4763 0.0000 LINE MINIMIZER BRACKET: DX 0.00042366 0.00134307 DU -1.67347 16.8079 DUDX -7894.69 -4.79265 25044.2 LINE MINIMIZER REDUCING GRADIENT FROM 7065.85 TO 7.06585 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 1528.5206 1816.4617 3016.4885 179.8532 -37.4607 -656.1730 0.0000 20396.1804 0.0000 26243.8706 0.0000 26243.8706 26243.8706 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019846 DU 0 18.3943 DUDX -7065.85 -7065.85 25520.7 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 1520.5820 1814.8842 3003.9538 178.3633 -37.4188 -655.9157 0.0000 20399.5169 0.0000 26223.9658 0.0000 26223.9658 26223.9658 0.0000 LINE MINIMIZER BRACKET: DX 0.000429245 0.00155536 DU -1.51053 19.9049 DUDX -7065.85 24.5171 25520.7 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 1520.5056 1814.9264 3003.8817 178.3547 -37.4176 -655.8857 0.0000 20399.6148 0.0000 26223.9799 0.0000 26223.9799 26223.9799 0.0000 LINE MINIMIZER BRACKET: DX 4.29245e-05 0.00155536 DU -0.0141618 19.9049 DUDX -683.676 24.5171 25520.7 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 1520.5740 1814.8883 3003.9459 178.3624 -37.4187 -655.9127 0.0000 20399.5266 0.0000 26223.9658 0.0000 26223.9658 26223.9658 0.0000 LINE MINIMIZER BRACKET: DX 4.29245e-06 0.00155536 DU -1.43753e-05 19.9049 DUDX -46.2945 24.5171 25520.7 LINE MINIMIZER REDUCING GRADIENT FROM 7285.06 TO 7.28506 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 1518.4130 1815.6635 3016.5088 178.9767 -37.4750 -647.3049 0.0000 20397.4793 0.0000 26242.2614 0.0000 26242.2614 26242.2614 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019343 DU 0 18.2956 DUDX -7285.06 -7285.06 26141.2 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 1518.8217 1814.2548 3003.8671 178.1592 -37.4314 -654.2600 0.0000 20399.0263 0.0000 26222.4377 0.0000 26222.4377 26222.4377 0.0000 LINE MINIMIZER BRACKET: DX 0.000420804 0.0015135 DU -1.5281 19.8237 DUDX -7285.06 18.9755 26141.2 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 1518.9650 1814.2981 3003.8041 178.1710 -37.4301 -654.4308 0.0000 20399.0750 0.0000 26222.4523 0.0000 26222.4523 26222.4523 0.0000 LINE MINIMIZER BRACKET: DX 4.20804e-05 0.0015135 DU -0.0145603 19.8237 DUDX -710.579 18.9755 26141.2 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 1518.8357 1814.2589 3003.8601 178.1603 -37.4312 -654.2771 0.0000 20399.0312 0.0000 26222.4378 0.0000 26222.4378 26222.4378 0.0000 LINE MINIMIZER BRACKET: DX 4.20804e-06 0.0015135 DU -0.000118148 19.8237 DUDX -53.9715 18.9755 26141.2 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 1518.8245 1814.2556 3003.8657 178.1594 -37.4313 -654.2635 0.0000 20399.0273 0.0000 26222.4377 0.0000 26222.4377 26222.4377 0.0000 LINE MINIMIZER BRACKET: DX 3.35952e-06 8.48521e-07 DU -0.000139717 2.1569e-05 DUDX -53.9715 4.26634 18.9755 LINE MINIMIZER REDUCING GRADIENT FROM 7265.68 TO 7.26568 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 1537.8771 1814.9162 3013.5345 178.4664 -37.4855 -667.2412 0.0000 20398.4581 0.0000 26238.5256 0.0000 26238.5256 26238.5256 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191554 DU 0 16.0879 DUDX -7265.68 -7265.68 24163.4 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 1521.8875 1813.5202 3003.5587 177.9547 -37.4444 -657.4996 0.0000 20398.8392 0.0000 26220.8163 0.0000 26220.8163 26220.8163 0.0000 LINE MINIMIZER BRACKET: DX 0.000444248 0.00147129 DU -1.62135 17.7093 DUDX -7265.68 -29.0712 24163.4 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 1523.0815 1813.3948 3003.7944 177.9236 -37.4487 -658.5413 0.0000 20398.7844 0.0000 26220.9888 0.0000 26220.9888 26220.9888 0.0000 LINE MINIMIZER BRACKET: DX 0.000444248 0.000147129 DU -1.62135 0.172489 DUDX -7265.68 -29.0712 2374.13 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 1522.0029 1813.5050 3003.5747 177.9508 -37.4449 -657.6044 0.0000 20398.8336 0.0000 26220.8177 0.0000 26220.8177 26220.8177 0.0000 LINE MINIMIZER BRACKET: DX 0.000444248 1.47129e-05 DU -1.62135 0.00139068 DUDX -7265.68 -29.0712 211.096 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 1521.9010 1813.5184 3003.5605 177.9542 -37.4445 -657.5119 0.0000 20398.8385 0.0000 26220.8163 0.0000 26220.8163 26220.8163 0.0000 LINE MINIMIZER BRACKET: DX 1.73037e-06 1.29825e-05 DU -1.55085e-05 0.00140619 DUDX -29.0712 -0.826985 211.096 LINE MINIMIZER REDUCING GRADIENT FROM 7685.05 TO 7.68505 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 1521.2991 1810.9482 3020.7478 177.1771 -37.4947 -651.3970 0.0000 20398.6300 0.0000 26239.9105 0.0000 26239.9105 26239.9105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175372 DU 0 19.0942 DUDX -7685.05 -7685.05 29425.1 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 1520.7093 1812.2226 3004.1104 177.5063 -37.4554 -656.4167 0.0000 20398.7469 0.0000 26219.4236 0.0000 26219.4236 26219.4236 0.0000 LINE MINIMIZER BRACKET: DX 0.000362826 0.0013909 DU -1.39274 20.487 DUDX -7685.05 7.62831 29425.1 LINE MINIMIZER REDUCING GRADIENT FROM 7825.09 TO 7.82509 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 1514.3531 1812.4402 3012.7550 178.7910 -37.5213 -644.2654 0.0000 20398.5210 0.0000 26235.0736 0.0000 26235.0736 26235.0736 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165691 DU 0 15.65 DUDX -7825.09 -7825.09 26652.1 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 1518.1594 1811.5182 3003.4404 177.5345 -37.4708 -653.8719 0.0000 20398.6495 0.0000 26217.9594 0.0000 26217.9594 26217.9594 0.0000 LINE MINIMIZER BRACKET: DX 0.000375367 0.00128154 DU -1.4642 17.1142 DUDX -7825.09 19.8891 26652.1 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 1518.3851 1811.5688 3003.4377 177.5247 -37.4693 -654.1318 0.0000 20398.6580 0.0000 26217.9733 0.0000 26217.9733 26217.9733 0.0000 LINE MINIMIZER BRACKET: DX 3.75367e-05 0.00128154 DU -0.0139202 17.1142 DUDX -763.686 19.8891 26652.1 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 1518.1817 1811.5231 3003.4394 177.5335 -37.4707 -653.8979 0.0000 20398.6503 0.0000 26217.9594 0.0000 26217.9594 26217.9594 0.0000 LINE MINIMIZER BRACKET: DX 3.75367e-06 0.00128154 DU -3.28363e-05 17.1142 DUDX -58.4583 19.8891 26652.1 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 1518.1671 1811.5199 3003.4400 177.5341 -37.4708 -653.8809 0.0000 20398.6498 0.0000 26217.9593 0.0000 26217.9593 26217.9593 0.0000 LINE MINIMIZER BRACKET: DX 2.45016e-06 1.30351e-06 DU -7.22661e-05 3.94298e-05 DUDX -58.4583 -7.31786 19.8891 LINE MINIMIZER REDUCING GRADIENT FROM 7458.81 TO 7.45881 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 1536.0329 1810.7897 3011.6967 178.9003 -37.5506 -666.2842 0.0000 20397.3891 0.0000 26230.9739 0.0000 26230.9739 26230.9739 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171991 DU 0 13.0146 DUDX -7458.81 -7458.81 22598 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 1521.3720 1810.5609 3003.2126 177.5938 -37.4911 -657.1714 0.0000 20398.2904 0.0000 26216.3673 0.0000 26216.3673 26216.3673 0.0000 LINE MINIMIZER BRACKET: DX 0.000426879 0.00129303 DU -1.59201 14.6066 DUDX -7458.81 -0.529018 22598 LINE MINIMIZER REDUCING GRADIENT FROM 6366.32 TO 6.36632 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 1520.1676 1811.1695 3014.6910 175.9734 -37.5575 -650.1204 0.0000 20395.7217 0.0000 26230.0453 0.0000 26230.0453 26230.0453 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00201913 DU 0 13.6779 DUDX -6366.32 -6366.32 19912.8 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 1519.8139 1809.8899 3003.7019 176.9390 -37.5078 -655.6505 0.0000 20397.6240 0.0000 26214.8106 0.0000 26214.8106 26214.8106 0.0000 LINE MINIMIZER BRACKET: DX 0.000489113 0.00153001 DU -1.55669 15.2346 DUDX -6366.32 0.944375 19912.8 LINE MINIMIZER REDUCING GRADIENT FROM 7939.83 TO 7.93983 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 1524.0724 1811.9814 3014.5647 177.9982 -37.5700 -654.9210 0.0000 20394.4473 0.0000 26230.5731 0.0000 26230.5731 26230.5731 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015772 DU 0 15.7624 DUDX -7939.83 -7939.83 27920.5 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 1519.7034 1809.6652 3003.4323 176.9067 -37.5221 -655.6430 0.0000 20396.8828 0.0000 26213.4253 0.0000 26213.4253 26213.4253 0.0000 LINE MINIMIZER BRACKET: DX 0.000349136 0.00122806 DU -1.38538 17.1478 DUDX -7939.83 3.38845 27920.5 LINE MINIMIZER REDUCING GRADIENT FROM 6663.82 TO 6.66382 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 1538.2957 1813.9770 3010.0512 177.3658 -37.6050 -669.9532 0.0000 20393.4987 0.0000 26225.6304 0.0000 26225.6304 26225.6304 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182186 DU 0 12.2051 DUDX -6663.82 -6663.82 20070.1 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 1523.1131 1809.9832 3002.9802 176.7599 -37.5433 -659.3827 0.0000 20396.0010 0.0000 26211.9114 0.0000 26211.9114 26211.9114 0.0000 LINE MINIMIZER BRACKET: DX 0.000454257 0.0013676 DU -1.5139 13.719 DUDX -6663.82 -1.40815 20070.1 LINE MINIMIZER REDUCING GRADIENT FROM 6538.9 TO 6.5389 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 1516.3994 1813.7396 3015.3387 176.4421 -37.6243 -649.1397 0.0000 20392.9847 0.0000 26228.1404 0.0000 26228.1404 26228.1404 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188396 DU 0 16.2291 DUDX -6538.9 -6538.9 23737.2 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 1520.5259 1810.0468 3003.1476 176.4531 -37.5613 -657.3441 0.0000 20395.3163 0.0000 26210.5843 0.0000 26210.5843 26210.5843 0.0000 LINE MINIMIZER BRACKET: DX 0.000406481 0.00147748 DU -1.32707 17.5562 DUDX -6538.9 8.1358 23737.2 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 1520.7566 1810.0219 3003.0686 176.4779 -37.5596 -657.5521 0.0000 20395.3839 0.0000 26210.5972 0.0000 26210.5972 26210.5972 0.0000 LINE MINIMIZER BRACKET: DX 4.06481e-05 0.00147748 DU -0.0129337 17.5562 DUDX -646.248 8.1358 23737.2 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 1520.5487 1810.0441 3003.1391 176.4555 -37.5612 -657.3649 0.0000 20395.3230 0.0000 26210.5844 0.0000 26210.5844 26210.5844 0.0000 LINE MINIMIZER BRACKET: DX 4.06481e-06 0.00147748 DU -0.000120039 17.5562 DUDX -57.2991 8.1358 23737.2 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 1520.5284 1810.0465 3003.1467 176.4534 -37.5613 -657.3463 0.0000 20395.3170 0.0000 26210.5843 0.0000 26210.5843 26210.5843 0.0000 LINE MINIMIZER BRACKET: DX 3.62582e-06 4.38983e-07 DU -0.000134929 1.48903e-05 DUDX -57.2991 1.06907 8.1358 LINE MINIMIZER REDUCING GRADIENT FROM 7314.43 TO 7.31443 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 1519.9288 1813.3472 3015.4255 176.2330 -37.6372 -654.5513 0.0000 20392.6654 0.0000 26225.4114 0.0000 26225.4114 26225.4114 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168791 DU 0 14.8271 DUDX -7314.43 -7314.43 24866.6 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 1519.3076 1810.0230 3003.4727 176.1341 -37.5791 -656.8538 0.0000 20394.6789 0.0000 26209.1834 0.0000 26209.1834 26209.1834 0.0000 LINE MINIMIZER BRACKET: DX 0.00038345 0.00130446 DU -1.40083 16.228 DUDX -7314.43 6.49089 24866.6 LINE MINIMIZER REDUCING GRADIENT FROM 6580.64 TO 6.58064 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 1536.8458 1813.4439 3010.0144 177.5609 -37.6460 -672.1287 0.0000 20392.7715 0.0000 26220.8617 0.0000 26220.8617 26220.8617 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182954 DU 0 11.6782 DUDX -6580.64 -6580.64 19360.7 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 1522.5717 1810.1073 3003.0851 176.2529 -37.5966 -660.9248 0.0000 20394.1592 0.0000 26207.6548 0.0000 26207.6548 26207.6548 0.0000 LINE MINIMIZER BRACKET: DX 0.000464353 0.00136519 DU -1.52868 13.2069 DUDX -6580.64 -2.8919 19360.7 LINE MINIMIZER REDUCING GRADIENT FROM 6946.1 TO 6.9461 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 1514.3151 1808.1408 3013.0439 178.5872 -37.6393 -648.6188 0.0000 20391.5917 0.0000 26219.4207 0.0000 26219.4207 26219.4207 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170701 DU 0 11.7659 DUDX -6946.1 -6946.1 20769.4 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 1519.4605 1808.8877 3003.3508 176.5841 -37.6078 -657.9922 0.0000 20393.4815 0.0000 26206.1647 0.0000 26206.1647 26206.1647 0.0000 LINE MINIMIZER BRACKET: DX 0.000428398 0.00127861 DU -1.49011 13.256 DUDX -6946.1 -9.15457 20769.4 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 1518.6663 1808.6179 3003.7202 176.7160 -37.6111 -657.0970 0.0000 20393.2836 0.0000 26206.2959 0.0000 26206.2959 26206.2959 0.0000 LINE MINIMIZER BRACKET: DX 0.000428398 0.000127861 DU -1.49011 0.131285 DUDX -6946.1 -9.15457 2062.98 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 1519.3783 1808.8587 3003.3817 176.5966 -37.6081 -657.9031 0.0000 20393.4616 0.0000 26206.1659 0.0000 26206.1659 26206.1659 0.0000 LINE MINIMIZER BRACKET: DX 0.000428398 1.27861e-05 DU -1.49011 0.00119938 DUDX -6946.1 -9.15457 198.019 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 1519.4523 1808.8847 3003.3538 176.5854 -37.6078 -657.9833 0.0000 20393.4795 0.0000 26206.1647 0.0000 26206.1647 26206.1647 0.0000 LINE MINIMIZER BRACKET: DX 0.000428398 1.27861e-06 DU -1.49011 5.20444e-05 DUDX -6946.1 -9.15457 11.5625 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 1519.4597 1808.8874 3003.3511 176.5843 -37.6078 -657.9913 0.0000 20393.4813 0.0000 26206.1647 0.0000 26206.1647 26206.1647 0.0000 LINE MINIMIZER BRACKET: DX 0.000428398 1.27861e-07 DU -1.49011 1.53166e-07 DUDX -6946.1 -9.15457 -7.08285 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 1519.4605 1808.8877 3003.3508 176.5841 -37.6078 -657.9922 0.0000 20393.4815 0.0000 26206.1647 0.0000 26206.1647 26206.1647 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7518.78 TO 7.51878 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 1522.8911 1809.7120 3012.6258 176.8558 -37.6569 -656.2811 0.0000 20390.2521 0.0000 26218.3987 0.0000 26218.3987 26218.3987 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156016 DU 0 12.2341 DUDX -7518.78 -7518.78 23244 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 1519.3184 1808.4276 3003.2418 176.4111 -37.6203 -657.7117 0.0000 20392.6594 0.0000 26204.7264 0.0000 26204.7264 26204.7264 0.0000 LINE MINIMIZER BRACKET: DX 0.000381843 0.00117831 DU -1.4383 13.6724 DUDX -7518.78 -12.1933 23244 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 1519.4024 1808.3722 3003.5194 176.3892 -37.6241 -657.6074 0.0000 20392.4099 0.0000 26204.8616 0.0000 26204.8616 26204.8616 0.0000 LINE MINIMIZER BRACKET: DX 0.000381843 0.000117831 DU -1.4383 0.135229 DUDX -7518.78 -12.1933 2307.18 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 1519.3241 1808.4202 3003.2630 176.4083 -37.6207 -657.7017 0.0000 20392.6344 0.0000 26204.7276 0.0000 26204.7276 26204.7276 0.0000 LINE MINIMIZER BRACKET: DX 0.000381843 1.17831e-05 DU -1.4383 0.00125518 DUDX -7518.78 -12.1933 219.681 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 1519.3190 1808.4269 3003.2439 176.4108 -37.6203 -657.7107 0.0000 20392.6569 0.0000 26204.7263 0.0000 26204.7263 26204.7263 0.0000 LINE MINIMIZER BRACKET: DX 1.17831e-06 1.06048e-05 DU -2.93937e-05 0.00128457 DUDX -12.1933 10.9935 219.681 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 1519.3189 1808.4270 3003.2436 176.4109 -37.6203 -657.7109 0.0000 20392.6573 0.0000 26204.7264 0.0000 26204.7264 26204.7264 0.0000 LINE MINIMIZER BRACKET: DX 1.80219e-07 1.06048e-05 DU -5.4389e-05 0.00128457 DUDX 7.4471 10.9935 219.681 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 1519.3190 1808.4269 3003.2439 176.4108 -37.6203 -657.7107 0.0000 20392.6569 0.0000 26204.7263 0.0000 26204.7263 26204.7263 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 8635.66 TO 8.63566 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 1536.0513 1809.8188 3012.3586 175.8629 -37.6860 -670.0550 0.0000 20389.0668 0.0000 26215.4173 0.0000 26215.4173 26215.4173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134502 DU 0 10.691 DUDX -8635.66 -8635.66 24552.9 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 1522.6509 1808.1263 3003.4182 176.0481 -37.6379 -661.0823 0.0000 20391.6899 0.0000 26203.2132 0.0000 26203.2132 26203.2132 0.0000 LINE MINIMIZER BRACKET: DX 0.000350186 0.000994833 DU -1.51315 12.2041 DUDX -8635.66 -5.66599 24552.9 LINE MINIMIZER REDUCING GRADIENT FROM 6759.86 TO 6.75986 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 1520.0065 1810.2804 3008.2663 177.6608 -37.7093 -655.4110 0.0000 20387.7875 0.0000 26210.8812 0.0000 26210.8812 26210.8812 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168349 DU 0 7.66803 DUDX -6759.86 -6759.86 15887.6 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 1520.7553 1808.0513 3003.1523 176.2912 -37.6598 -659.5704 0.0000 20390.4920 0.0000 26201.5119 0.0000 26201.5119 26201.5119 0.0000 LINE MINIMIZER BRACKET: DX 0.000502892 0.0011806 DU -1.70124 9.36927 DUDX -6759.86 -5.1276 15887.6 LINE MINIMIZER REDUCING GRADIENT FROM 6750.92 TO 6.75092 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 1526.4714 1810.1235 3008.1046 176.2355 -37.6850 -662.2842 0.0000 20386.3116 0.0000 26207.2774 0.0000 26207.2774 26207.2774 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165021 DU 0 5.76551 DUDX -6750.92 -6750.92 13749.2 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 1521.5533 1808.0395 3003.2569 176.0898 -37.6686 -660.6790 0.0000 20389.0847 0.0000 26199.6765 0.0000 26199.6765 26199.6765 0.0000 LINE MINIMIZER BRACKET: DX 0.000543717 0.0011065 DU -1.83543 7.60093 DUDX -6750.92 -0.725655 13749.2 LINE MINIMIZER REDUCING GRADIENT FROM 7245.69 TO 7.24569 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 1524.5385 1807.1131 3010.4001 177.1603 -37.6801 -659.2825 0.0000 20384.9399 0.0000 26207.1892 0.0000 26207.1892 26207.1892 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150875 DU 0 7.51268 DUDX -7245.69 -7245.69 17234.2 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 1521.5987 1807.1331 3003.3811 176.1812 -37.6725 -660.3966 0.0000 20387.8297 0.0000 26198.0547 0.0000 26198.0547 26198.0547 0.0000 LINE MINIMIZER BRACKET: DX 0.000447109 0.00106164 DU -1.62183 9.13451 DUDX -7245.69 -8.28472 17234.2 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 1521.7131 1806.9960 3003.6572 176.2309 -37.6734 -660.3136 0.0000 20387.5350 0.0000 26198.1451 0.0000 26198.1451 26198.1451 0.0000 LINE MINIMIZER BRACKET: DX 0.000447109 0.000106164 DU -1.62183 0.0904263 DUDX -7245.69 -8.28472 1711.58 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 1521.6083 1807.1181 3003.4044 176.1857 -37.6726 -660.3886 0.0000 20387.8002 0.0000 26198.0555 0.0000 26198.0555 26198.0555 0.0000 LINE MINIMIZER BRACKET: DX 0.000447109 1.06164e-05 DU -1.62183 0.000813838 DUDX -7245.69 -8.28472 163.667 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 1521.5996 1807.1316 3003.3834 176.1817 -37.6726 -660.3958 0.0000 20387.8268 0.0000 26198.0547 0.0000 26198.0547 26198.0547 0.0000 LINE MINIMIZER BRACKET: DX 0.000447109 1.06164e-06 DU -1.62183 5.66963e-06 DUDX -7245.69 -8.28472 8.91002 LINE MINIMIZER REDUCING GRADIENT FROM 8148.39 TO 8.14839 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 1523.2024 1807.1080 3010.4520 176.1583 -37.7146 -655.7349 0.0000 20383.6806 0.0000 26207.1517 0.0000 26207.1517 26207.1517 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132128 DU 0 9.09704 DUDX -8148.39 -8148.39 22002.3 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 1521.2123 1806.5046 3003.2164 175.9569 -37.6844 -659.2936 0.0000 20386.6781 0.0000 26196.5903 0.0000 26196.5903 26196.5903 0.0000 LINE MINIMIZER BRACKET: DX 0.00035808 0.000963202 DU -1.46436 10.5614 DUDX -8148.39 -25.4634 22002.3 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 1521.2122 1806.4146 3003.4350 175.9241 -37.6876 -658.9770 0.0000 20386.3722 0.0000 26196.6934 0.0000 26196.6934 26196.6934 0.0000 LINE MINIMIZER BRACKET: DX 0.00035808 9.63202e-05 DU -1.46436 0.103045 DUDX -8148.39 -25.4634 2165.13 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 1521.2103 1806.4941 3003.2332 175.9531 -37.6848 -659.2623 0.0000 20386.6475 0.0000 26196.5912 0.0000 26196.5912 26196.5912 0.0000 LINE MINIMIZER BRACKET: DX 0.00035808 9.63202e-06 DU -1.46436 0.000862209 DUDX -8148.39 -25.4634 193.488 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 1521.2121 1806.5034 3003.2182 175.9564 -37.6845 -659.2901 0.0000 20386.6747 0.0000 26196.5903 0.0000 26196.5903 26196.5903 0.0000 LINE MINIMIZER BRACKET: DX 1.06657e-06 8.56546e-06 DU -3.65444e-05 0.000898753 DUDX -25.4634 -1.21973 193.488 LINE MINIMIZER REDUCING GRADIENT FROM 7905.43 TO 7.90543 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 1528.3323 1803.7699 3011.8856 175.9655 -37.7372 -660.5581 0.0000 20382.5708 0.0000 26204.2288 0.0000 26204.2288 26204.2288 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134916 DU 0 7.63851 DUDX -7905.43 -7905.43 19264.7 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 1522.3885 1805.0435 3003.8942 175.7337 -37.7004 -659.7784 0.0000 20385.4530 0.0000 26195.0340 0.0000 26195.0340 26195.0340 0.0000 LINE MINIMIZER BRACKET: DX 0.000393073 0.000956091 DU -1.55626 9.19478 DUDX -7905.43 -10.7785 19264.7 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 1522.7860 1804.7706 3004.2886 175.7076 -37.7042 -659.8827 0.0000 20385.1588 0.0000 26195.1248 0.0000 26195.1248 26195.1248 0.0000 LINE MINIMIZER BRACKET: DX 0.000393073 9.56091e-05 DU -1.55626 0.0907779 DUDX -7905.43 -10.7785 1911.72 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 1522.4263 1805.0147 3003.9296 175.7306 -37.7008 -659.7891 0.0000 20385.4234 0.0000 26195.0348 0.0000 26195.0348 26195.0348 0.0000 LINE MINIMIZER BRACKET: DX 0.000393073 9.56091e-06 DU -1.55626 0.000747352 DUDX -7905.43 -10.7785 181.44 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 1522.3923 1805.0406 3003.8977 175.7334 -37.7004 -659.7795 0.0000 20385.4500 0.0000 26195.0340 0.0000 26195.0340 26195.0340 0.0000 LINE MINIMIZER BRACKET: DX 0.000393073 9.56091e-07 DU -1.55626 1.03818e-05 DUDX -7905.43 -10.7785 8.4429 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 1522.3895 1805.0427 3003.8951 175.7336 -37.7004 -659.7787 0.0000 20385.4522 0.0000 26195.0340 0.0000 26195.0340 26195.0340 0.0000 LINE MINIMIZER BRACKET: DX 2.38138e-07 7.17953e-07 DU -6.46295e-05 7.50113e-05 DUDX -10.7785 -5.99112 8.4429 LINE MINIMIZER REDUCING GRADIENT FROM 7034.92 TO 7.03492 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 1525.1802 1807.3108 3010.8935 177.3058 -37.7390 -658.7729 0.0000 20381.6837 0.0000 26205.8621 0.0000 26205.8621 26205.8621 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150852 DU 0 10.8282 DUDX -7034.92 -7034.92 21476.5 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 1522.2044 1805.0104 3003.4529 175.9109 -37.7104 -659.6493 0.0000 20384.4958 0.0000 26193.7147 0.0000 26193.7147 26193.7147 0.0000 LINE MINIMIZER BRACKET: DX 0.000373334 0.00113519 DU -1.31925 12.1474 DUDX -7034.92 -27.0262 21476.5 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 1522.2618 1805.0780 3003.6009 175.9924 -37.7134 -659.5947 0.0000 20384.2081 0.0000 26193.8330 0.0000 26193.8330 26193.8330 0.0000 LINE MINIMIZER BRACKET: DX 0.000373334 0.000113519 DU -1.31925 0.118293 DUDX -7034.92 -27.0262 2110.3 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 1522.2077 1805.0156 3003.4618 175.9185 -37.7107 -659.6442 0.0000 20384.4670 0.0000 26193.7157 0.0000 26193.7157 26193.7157 0.0000 LINE MINIMIZER BRACKET: DX 0.000373334 1.13519e-05 DU -1.31925 0.000947715 DUDX -7034.92 -27.0262 186.572 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 1522.2047 1805.0110 3003.4540 175.9119 -37.7105 -659.6487 0.0000 20384.4923 0.0000 26193.7147 0.0000 26193.7147 26193.7147 0.0000 LINE MINIMIZER BRACKET: DX 0.000373334 1.38808e-06 DU -1.31925 4.73832e-06 DUDX -7034.92 -27.0262 -0.909402 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 1522.2044 1805.0104 3003.4529 175.9109 -37.7104 -659.6493 0.0000 20384.4958 0.0000 26193.7147 0.0000 26193.7147 26193.7147 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7219.52 TO 7.21952 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 1525.1761 1809.7686 3008.9505 176.6841 -37.7256 -659.9468 0.0000 20380.5463 0.0000 26203.4531 0.0000 26203.4531 26203.4531 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00147594 DU 0 9.73838 DUDX -7219.52 -7219.52 20465.4 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 1521.8415 1805.6505 3003.0208 175.9045 -37.7149 -659.8223 0.0000 20383.4394 0.0000 26192.3195 0.0000 26192.3195 26192.3195 0.0000 LINE MINIMIZER BRACKET: DX 0.000385581 0.00109036 DU -1.39526 11.1336 DUDX -7219.52 -15.0415 20465.4 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 1521.8845 1805.9089 3003.1380 175.9293 -37.7161 -659.8593 0.0000 20383.1438 0.0000 26192.4291 0.0000 26192.4291 26192.4291 0.0000 LINE MINIMIZER BRACKET: DX 0.000385581 0.000109036 DU -1.39526 0.109622 DUDX -7219.52 -15.0415 2025.73 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 1521.8429 1805.6748 3003.0278 175.9065 -37.7150 -659.8262 0.0000 20383.4097 0.0000 26192.3204 0.0000 26192.3204 26192.3204 0.0000 LINE MINIMIZER BRACKET: DX 0.000385581 1.09036e-05 DU -1.39526 0.000910126 DUDX -7219.52 -15.0415 188.964 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 1521.8416 1805.6529 3003.0215 175.9047 -37.7149 -659.8227 0.0000 20383.4364 0.0000 26192.3195 0.0000 26192.3195 26192.3195 0.0000 LINE MINIMIZER BRACKET: DX 0.000385581 1.09036e-06 DU -1.39526 9.61539e-06 DUDX -7219.52 -15.0415 5.3586 LINE MINIMIZER REDUCING GRADIENT FROM 6550.42 TO 6.55042 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 1530.5956 1805.9626 3009.1005 176.7130 -37.7072 -665.6879 0.0000 20379.3604 0.0000 26198.3371 0.0000 26198.3371 26198.3371 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161028 DU 0 6.0176 DUDX -6550.42 -6550.42 14053 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 1523.7553 1805.2705 3003.0712 175.9565 -37.7130 -661.8143 0.0000 20382.1119 0.0000 26190.6381 0.0000 26190.6381 26190.6381 0.0000 LINE MINIMIZER BRACKET: DX 0.000512667 0.00109762 DU -1.68141 7.69902 DUDX -6550.42 -7.71208 14053 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 1524.2707 1805.2470 3003.3108 175.9925 -37.7126 -662.2259 0.0000 20381.8315 0.0000 26190.7140 0.0000 26190.7140 26190.7140 0.0000 LINE MINIMIZER BRACKET: DX 0.000512667 0.000109762 DU -1.68141 0.0759451 DUDX -6550.42 -7.71208 1394.18 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 1523.8051 1805.2672 3003.0915 175.9597 -37.7130 -661.8557 0.0000 20382.0839 0.0000 26190.6387 0.0000 26190.6387 26190.6387 0.0000 LINE MINIMIZER BRACKET: DX 0.000512667 1.09762e-05 DU -1.68141 0.000670992 DUDX -6550.42 -7.71208 132.444 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 1523.7602 1805.2702 3003.0732 175.9568 -37.7130 -661.8185 0.0000 20382.1091 0.0000 26190.6380 0.0000 26190.6380 26190.6380 0.0000 LINE MINIMIZER BRACKET: DX 1.09762e-06 9.87854e-06 DU -4.636e-05 0.000717352 DUDX -7.71208 6.30341 132.444 LINE MINIMIZER REDUCING GRADIENT FROM 9376.14 TO 9.37614 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 1521.4088 1804.1845 3003.2405 175.6041 -37.7238 -657.1521 0.0000 20377.9671 0.0000 26187.5290 0.0000 26187.5290 26187.5290 0.0000 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 1523.2860 1806.1445 3008.6630 175.9649 -37.7292 -651.4929 0.0000 20374.0900 0.0000 26198.9265 0.0000 26198.9265 26198.9265 0.0000 LINE MINIMIZER BRACKET: DX 0.00109575 0.00109575 DU -3.10901 11.3975 DUDX -9376.14 3730.2 17148.6 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 1521.6563 1804.1844 3002.6552 175.6316 -37.7213 -658.5738 0.0000 20379.1187 0.0000 26186.9511 0.0000 26186.9511 26186.9511 0.0000 LINE MINIMIZER BRACKET: DX 0.000784568 0.000311178 DU -3.68692 0.577918 DUDX -9376.14 -11.8074 3730.2 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 1521.6165 1804.1734 3002.6946 175.6263 -37.7216 -658.4351 0.0000 20379.0025 0.0000 26186.9565 0.0000 26186.9565 26186.9565 0.0000 LINE MINIMIZER BRACKET: DX 0.000784568 3.11178e-05 DU -3.68692 0.00538104 DUDX -9376.14 -11.8074 361.467 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 1521.6522 1804.1832 3002.6590 175.6310 -37.7214 -658.5599 0.0000 20379.1070 0.0000 26186.9510 0.0000 26186.9510 26186.9510 0.0000 LINE MINIMIZER BRACKET: DX 3.11178e-06 2.8006e-05 DU -6.89481e-05 0.00544999 DUDX -11.8074 25.5101 361.467 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 1521.6533 1804.1835 3002.6580 175.6312 -37.7214 -658.5637 0.0000 20379.1101 0.0000 26186.9510 0.0000 26186.9510 26186.9510 0.0000 LINE MINIMIZER BRACKET: DX 8.32668e-07 2.8006e-05 DU -2.54431e-05 0.00544999 DUDX 15.5242 25.5101 361.467 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 1521.6522 1804.1832 3002.6590 175.6310 -37.7214 -658.5599 0.0000 20379.1070 0.0000 26186.9510 0.0000 26186.9510 26186.9510 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 18576.3 TO 18.5763 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 1596.6451 1821.8437 3314.2356 205.4820 -37.8597 -673.7875 0.0000 20378.6762 0.0000 26605.2353 0.0000 26605.2353 26605.2353 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00323593 DU 0 418.284 DUDX -18576.3 -18576.3 269576 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 1522.9951 1803.5019 3003.4438 176.0413 -37.7350 -661.4439 0.0000 20379.0519 0.0000 26185.8550 0.0000 26185.8550 26185.8550 0.0000 LINE MINIMIZER BRACKET: DX 0.000323593 0.00291234 DU -1.09597 419.38 DUDX -18576.3 11817.7 269576 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 1522.3109 1803.7031 3002.3027 175.8129 -37.7297 -660.3606 0.0000 20379.0730 0.0000 26185.1124 0.0000 26185.1124 26185.1124 0.0000 LINE MINIMIZER BRACKET: DX 0.000197837 0.000125756 DU -1.83862 0.742649 DUDX -18576.3 -4.90636 11817.7 LINE MINIMIZER REDUCING GRADIENT FROM 7173.07 TO 7.17307 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 1796.9121 1894.9140 3256.2438 194.8293 -38.0661 -657.1317 0.0000 20379.7355 0.0000 26827.4369 0.0000 26827.4369 26827.4369 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00841587 DU 0 642.324 DUDX -7173.07 -7173.07 160920 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 1523.4487 1804.5375 3002.9081 175.2894 -37.7631 -661.5063 0.0000 20379.1046 0.0000 26186.0188 0.0000 26186.0188 26186.0188 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000841587 DU 0 0.906417 DUDX -7173.07 -7173.07 9341.43 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 1522.0879 1803.8371 3001.9115 175.5196 -37.7442 -660.8986 0.0000 20379.0857 0.0000 26183.7988 0.0000 26183.7988 26183.7988 0.0000 LINE MINIMIZER BRACKET: DX 0.00036586 0.000475727 DU -1.31356 2.21997 DUDX -7173.07 -4.35419 9341.43 LINE MINIMIZER REDUCING GRADIENT FROM 4987.87 TO 4.98787 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 1603.7863 1845.7222 3217.3251 200.0050 -37.8501 -640.2149 0.0000 20381.9995 0.0000 26570.7731 0.0000 26570.7731 26570.7731 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00859807 DU 0 386.974 DUDX -4987.87 -4987.87 94416.2 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 1521.1431 1802.6297 3002.9522 175.6046 -37.7549 -660.0670 0.0000 20379.3363 0.0000 26183.8439 0.0000 26183.8439 26183.8439 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000859807 DU 0 0.0450634 DUDX -4987.87 -4987.87 5091.36 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 1521.3672 1803.0899 3001.8474 175.4957 -37.7495 -660.5214 0.0000 20379.2086 0.0000 26182.7379 0.0000 26182.7379 26182.7379 0.0000 LINE MINIMIZER BRACKET: DX 0.000425433 0.000434374 DU -1.0609 1.10596 DUDX -4987.87 0.211744 5091.36 LINE MINIMIZER REDUCING GRADIENT FROM 5814.66 TO 5.81466 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 1558.8239 1831.4994 3090.7678 186.1414 -37.7148 -660.5847 0.0000 20384.1101 0.0000 26353.0431 0.0000 26353.0431 26353.0431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00552682 DU 0 170.305 DUDX -5814.66 -5814.66 67116.8 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 1520.8769 1802.4603 3001.7206 175.5196 -37.7462 -660.9339 0.0000 20379.6670 0.0000 26181.5643 0.0000 26181.5643 26181.5643 0.0000 LINE MINIMIZER BRACKET: DX 0.000552682 0.00497414 DU -1.17361 171.479 DUDX -5814.66 1564.62 67116.8 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 1520.9020 1802.5294 3001.5778 175.4950 -37.7469 -660.8540 0.0000 20379.5692 0.0000 26181.4726 0.0000 26181.4726 26181.4726 0.0000 LINE MINIMIZER BRACKET: DX 0.000435448 0.000117234 DU -1.26535 0.0917396 DUDX -5814.66 0.86064 1564.62 LINE MINIMIZER REDUCING GRADIENT FROM 6191.59 TO 6.19159 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 1555.3650 1818.4969 3068.4908 180.4412 -37.6754 -674.0266 0.0000 20385.3698 0.0000 26296.4616 0.0000 26296.4616 26296.4616 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00427116 DU 0 114.989 DUDX -6191.59 -6191.59 59503.3 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 1521.5417 1801.9466 3001.7712 175.2736 -37.7398 -662.6552 0.0000 20380.1211 0.0000 26180.2592 0.0000 26180.2592 26180.2592 0.0000 LINE MINIMIZER BRACKET: DX 0.000427116 0.00384404 DU -1.21338 116.202 DUDX -6191.59 507.145 59503.3 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 1521.4496 1801.9830 3001.6855 175.2886 -37.7405 -662.4800 0.0000 20380.0657 0.0000 26180.2519 0.0000 26180.2519 26180.2519 0.0000 LINE MINIMIZER BRACKET: DX 0.000384404 4.27116e-05 DU -1.22072 0.00733731 DUDX -6191.59 -161.862 507.145 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 1521.4713 1801.9737 3001.7049 175.2848 -37.7403 -662.5226 0.0000 20380.0791 0.0000 26180.2510 0.0000 26180.2510 26180.2510 0.0000 LINE MINIMIZER BRACKET: DX 1.03603e-05 3.23513e-05 DU -0.000833979 0.00817129 DUDX -161.862 0.433151 507.145 LINE MINIMIZER REDUCING GRADIENT FROM 6590.02 TO 6.59002 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 1536.9922 1814.7563 3050.0222 182.5154 -37.7302 -662.4306 0.0000 20385.7789 0.0000 26269.9040 0.0000 26269.9040 26269.9040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00355333 DU 0 89.653 DUDX -6590.02 -6590.02 56840.1 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 1520.9723 1801.6098 3000.9602 175.4267 -37.7393 -662.8238 0.0000 20380.6406 0.0000 26179.0465 0.0000 26179.0465 26179.0465 0.0000 LINE MINIMIZER BRACKET: DX 0.000367945 0.00318539 DU -1.20456 90.8576 DUDX -6590.02 40.4245 56840.1 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 1521.0003 1801.6286 3000.9743 175.4061 -37.7394 -662.7969 0.0000 20380.5841 0.0000 26179.0572 0.0000 26179.0572 26179.0572 0.0000 LINE MINIMIZER BRACKET: DX 3.67945e-05 0.00318539 DU -0.010691 90.8576 DUDX -622.022 40.4245 56840.1 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 1520.9749 1801.6115 3000.9610 175.4246 -37.7393 -662.8211 0.0000 20380.6350 0.0000 26179.0465 0.0000 26179.0465 26179.0465 0.0000 LINE MINIMIZER BRACKET: DX 3.67945e-06 0.00318539 DU -4.09734e-05 90.8576 DUDX -25.8139 40.4245 56840.1 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 1520.9733 1801.6104 3000.9605 175.4259 -37.7393 -662.8228 0.0000 20380.6383 0.0000 26179.0464 0.0000 26179.0464 26179.0464 0.0000 LINE MINIMIZER BRACKET: DX 2.23706e-06 1.44239e-06 DU -0.000126701 8.57274e-05 DUDX -25.8139 14.4584 40.4245 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 1520.9735 1801.6105 3000.9606 175.4257 -37.7393 -662.8226 0.0000 20380.6380 0.0000 26179.0465 0.0000 26179.0465 26179.0465 0.0000 LINE MINIMIZER BRACKET: DX 2.27471e-07 1.44239e-06 DU -6.66259e-05 8.57274e-05 DUDX 10.3635 14.4584 40.4245 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 1520.9733 1801.6104 3000.9605 175.4259 -37.7393 -662.8228 0.0000 20380.6383 0.0000 26179.0464 0.0000 26179.0464 26179.0464 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6325.67 TO 6.32567 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 1527.5128 1807.1537 3026.9039 178.1376 -37.7699 -651.5173 0.0000 20385.1818 0.0000 26235.6026 0.0000 26235.6026 26235.6026 0.0000 LINE MINIMIZER BRACKET: DX 0 0.003408 DU 0 56.5562 DUDX -6325.67 -6325.67 39609.8 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 1519.4782 1800.6571 3000.4493 175.2995 -37.7436 -661.8135 0.0000 20381.2267 0.0000 26177.5536 0.0000 26177.5536 26177.5536 0.0000 LINE MINIMIZER BRACKET: DX 0.00047027 0.00293773 DU -1.49277 58.049 DUDX -6325.67 -21.3544 39609.8 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 1518.9310 1800.3410 3000.7935 175.3015 -37.7463 -661.0944 0.0000 20381.6004 0.0000 26178.1266 0.0000 26178.1266 26178.1266 0.0000 LINE MINIMIZER BRACKET: DX 0.00047027 0.000293773 DU -1.49277 0.572976 DUDX -6325.67 -21.3544 3922.57 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 1519.4100 1800.6158 3000.4607 175.2969 -37.7439 -661.7447 0.0000 20381.2639 0.0000 26177.5588 0.0000 26177.5588 26177.5588 0.0000 LINE MINIMIZER BRACKET: DX 0.00047027 2.93773e-05 DU -1.49277 0.00517388 DUDX -6325.67 -21.3544 372.844 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 1519.4712 1800.6529 3000.4502 175.2992 -37.7437 -661.8066 0.0000 20381.2305 0.0000 26177.5537 0.0000 26177.5537 26177.5537 0.0000 LINE MINIMIZER BRACKET: DX 0.00047027 2.93773e-06 DU -1.49277 3.38007e-05 DUDX -6325.67 -21.3544 18.0635 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 1519.4759 1800.6557 3000.4496 175.2994 -37.7437 -661.8113 0.0000 20381.2280 0.0000 26177.5536 0.0000 26177.5536 26177.5536 0.0000 LINE MINIMIZER BRACKET: DX 0.00047027 9.54555e-07 DU -1.49277 9.83552e-06 DUDX -6325.67 -21.3544 -8.54639 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 1519.4782 1800.6571 3000.4493 175.2995 -37.7436 -661.8135 0.0000 20381.2267 0.0000 26177.5536 0.0000 26177.5536 26177.5536 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6335.09 TO 6.33509 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 1548.3289 1808.2985 3030.1852 177.4893 -37.7184 -679.1944 0.0000 20385.9363 0.0000 26233.3254 0.0000 26233.3254 26233.3254 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00329988 DU 0 55.7718 DUDX -6335.09 -6335.09 40129.9 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 1521.4796 1800.2115 3000.0199 175.1004 -37.7403 -664.7699 0.0000 20381.8285 0.0000 26176.1297 0.0000 26176.1297 26176.1297 0.0000 LINE MINIMIZER BRACKET: DX 0.000449838 0.00285005 DU -1.42392 57.1957 DUDX -6335.09 3.53466 40129.9 LINE MINIMIZER REDUCING GRADIENT FROM 6930.76 TO 6.93076 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 1540.1774 1807.7682 3024.8206 177.3842 -37.6748 -669.1698 0.0000 20386.9550 0.0000 26230.2609 0.0000 26230.2609 26230.2609 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00300538 DU 0 54.1312 DUDX -6930.76 -6930.76 43127.1 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 1521.6451 1799.7386 2999.3903 174.9650 -37.7313 -665.8291 0.0000 20382.4960 0.0000 26174.6746 0.0000 26174.6746 26174.6746 0.0000 LINE MINIMIZER BRACKET: DX 0.000417558 0.00258783 DU -1.45512 55.5863 DUDX -6930.76 -36.0706 43127.1 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 1522.1388 1799.6919 2999.6560 174.9544 -37.7257 -666.4131 0.0000 20382.9168 0.0000 26175.2192 0.0000 26175.2192 26175.2192 0.0000 LINE MINIMIZER BRACKET: DX 0.000417558 0.000258783 DU -1.45512 0.544573 DUDX -6930.76 -36.0706 4246.19 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 1521.6809 1799.7255 2999.3942 174.9615 -37.7308 -665.8900 0.0000 20382.5378 0.0000 26174.6792 0.0000 26174.6792 26174.6792 0.0000 LINE MINIMIZER BRACKET: DX 0.000417558 2.58783e-05 DU -1.45512 0.00457884 DUDX -6930.76 -36.0706 391.857 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 1521.6485 1799.7372 2999.3904 174.9647 -37.7313 -665.8352 0.0000 20382.5002 0.0000 26174.6745 0.0000 26174.6745 26174.6745 0.0000 LINE MINIMIZER BRACKET: DX 2.58783e-06 2.32904e-05 DU -7.35344e-05 0.00465238 DUDX -36.0706 6.71912 391.857 LINE MINIMIZER REDUCING GRADIENT FROM 6321.65 TO 6.32165 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 1527.8380 1801.4951 3031.6343 179.1731 -37.6325 -653.5291 0.0000 20388.5043 0.0000 26237.4832 0.0000 26237.4832 26237.4832 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00340812 DU 0 62.8087 DUDX -6321.65 -6321.65 43189.6 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 1520.0601 1798.5382 2999.1981 174.9672 -37.7187 -664.9641 0.0000 20383.2173 0.0000 26173.2981 0.0000 26173.2981 26173.2981 0.0000 LINE MINIMIZER BRACKET: DX 0.000435238 0.00297288 DU -1.37643 64.1852 DUDX -6321.65 -2.87962 43189.6 LINE MINIMIZER REDUCING GRADIENT FROM 6211.57 TO 6.21157 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 1540.9408 1810.4702 3034.9505 182.1549 -37.6465 -672.6336 0.0000 20390.3446 0.0000 26248.5808 0.0000 26248.5808 26248.5808 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00370168 DU 0 75.2827 DUDX -6211.57 -6211.57 46817 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 1519.9395 1798.3633 2998.4926 175.2889 -37.7105 -666.4122 0.0000 20383.9953 0.0000 26171.9568 0.0000 26171.9568 26171.9568 0.0000 LINE MINIMIZER BRACKET: DX 0.000433033 0.00326864 DU -1.34133 76.624 DUDX -6211.57 15.0652 46817 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 1519.9208 1798.3621 2998.5046 175.2506 -37.7113 -666.2740 0.0000 20383.9167 0.0000 26171.9695 0.0000 26171.9695 26171.9695 0.0000 LINE MINIMIZER BRACKET: DX 4.33033e-05 0.00326864 DU -0.0127642 76.624 DUDX -607.248 15.0652 46817 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 1519.9373 1798.3630 2998.4932 175.2850 -37.7106 -666.3985 0.0000 20383.9873 0.0000 26171.9568 0.0000 26171.9568 26171.9568 0.0000 LINE MINIMIZER BRACKET: DX 4.33033e-06 0.00326864 DU -1.31655e-05 76.624 DUDX -47.1627 15.0652 46817 LINE MINIMIZER REDUCING GRADIENT FROM 6471.38 TO 6.47138 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 1544.8954 1808.3645 3026.9033 178.4232 -37.6400 -680.7137 0.0000 20390.3671 0.0000 26230.5999 0.0000 26230.5999 26230.5999 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00331971 DU 0 58.6432 DUDX -6471.38 -6471.38 41736.2 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 1521.0998 1798.2757 2997.8827 175.1553 -37.7014 -668.9771 0.0000 20384.7859 0.0000 26170.5210 0.0000 26170.5210 26170.5210 0.0000 LINE MINIMIZER BRACKET: DX 0.000445034 0.00287468 DU -1.43578 60.079 DUDX -6471.38 17.1117 41736.2 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 1520.9531 1798.2645 2997.8819 175.1606 -37.7023 -668.7285 0.0000 20384.7053 0.0000 26170.5347 0.0000 26170.5347 26170.5347 0.0000 LINE MINIMIZER BRACKET: DX 4.45034e-05 0.00287468 DU -0.0136785 60.079 DUDX -631.248 17.1117 41736.2 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 1521.0848 1798.2744 2997.8820 175.1558 -37.7015 -668.9523 0.0000 20384.7779 0.0000 26170.5211 0.0000 26170.5211 26170.5211 0.0000 LINE MINIMIZER BRACKET: DX 4.45034e-06 0.00287468 DU -9.90571e-05 60.079 DUDX -47.7195 17.1117 41736.2 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 1521.0965 1798.2754 2997.8826 175.1554 -37.7014 -668.9717 0.0000 20384.7841 0.0000 26170.5210 0.0000 26170.5210 26170.5210 0.0000 LINE MINIMIZER BRACKET: DX 3.4832e-06 9.67141e-07 DU -0.000127846 2.8789e-05 DUDX -47.7195 3.02268 17.1117 LINE MINIMIZER REDUCING GRADIENT FROM 6607.18 TO 6.60718 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 1520.7973 1804.2089 3017.0804 176.1273 -37.6235 -656.0330 0.0000 20388.6229 0.0000 26213.1803 0.0000 26213.1803 26213.1803 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002925 DU 0 42.6594 DUDX -6607.18 -6607.18 35879.5 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 1518.9592 1797.7849 2997.2080 174.8881 -37.6896 -667.4711 0.0000 20385.3271 0.0000 26169.0067 0.0000 26169.0067 26169.0067 0.0000 LINE MINIMIZER BRACKET: DX 0.000455982 0.00246901 DU -1.51425 44.1736 DUDX -6607.18 -31.1299 35879.5 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 1518.1218 1797.7380 2997.4055 174.8080 -37.6831 -666.5802 0.0000 20385.6295 0.0000 26169.4396 0.0000 26169.4396 26169.4396 0.0000 LINE MINIMIZER BRACKET: DX 0.000455982 0.000246901 DU -1.51425 0.432859 DUDX -6607.18 -31.1299 3538.44 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 1518.8654 1797.7733 2997.2100 174.8780 -37.6889 -667.3845 0.0000 20385.3570 0.0000 26169.0103 0.0000 26169.0103 26169.0103 0.0000 LINE MINIMIZER BRACKET: DX 0.000455982 2.46901e-05 DU -1.51425 0.00357097 DUDX -6607.18 -31.1299 325.555 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 1518.9498 1797.7837 2997.2080 174.8871 -37.6895 -667.4624 0.0000 20385.3300 0.0000 26169.0066 0.0000 26169.0066 26169.0066 0.0000 LINE MINIMIZER BRACKET: DX 2.46901e-06 2.22211e-05 DU -5.25301e-05 0.0036235 DUDX -31.1299 4.53578 325.555 LINE MINIMIZER REDUCING GRADIENT FROM 6980.65 TO 6.98065 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 1530.0143 1802.2484 3022.0484 178.0066 -37.6162 -669.2482 0.0000 20388.0814 0.0000 26213.5348 0.0000 26213.5348 26213.5348 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00258339 DU 0 44.5282 DUDX -6980.65 -6980.65 41527.5 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 1518.9467 1797.3179 2996.5800 174.8699 -37.6793 -668.0116 0.0000 20385.6784 0.0000 26167.7020 0.0000 26167.7020 26167.7020 0.0000 LINE MINIMIZER BRACKET: DX 0.000372338 0.00221106 DU -1.30461 45.8328 DUDX -6980.65 -24.2105 41527.5 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 1519.1975 1797.2181 2996.8767 174.9334 -37.6731 -668.2913 0.0000 20385.8929 0.0000 26168.1542 0.0000 26168.1542 26168.1542 0.0000 LINE MINIMIZER BRACKET: DX 0.000372338 0.000221106 DU -1.30461 0.452154 DUDX -6980.65 -24.2105 4114.86 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 1518.9633 1797.3020 2996.5872 174.8737 -37.6787 -668.0411 0.0000 20385.6995 0.0000 26167.7060 0.0000 26167.7060 26167.7060 0.0000 LINE MINIMIZER BRACKET: DX 0.000372338 2.21106e-05 DU -1.30461 0.00397731 DUDX -6980.65 -24.2105 389.441 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 1518.9483 1797.3162 2996.5805 174.8702 -37.6792 -668.0145 0.0000 20385.6805 0.0000 26167.7020 0.0000 26167.7020 26167.7020 0.0000 LINE MINIMIZER BRACKET: DX 2.21106e-06 1.98995e-05 DU -9.67149e-06 0.00398698 DUDX -24.2105 17.152 389.441 LINE MINIMIZER REDUCING GRADIENT FROM 6605.01 TO 6.60501 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 1542.2847 1799.1596 3016.6552 177.5789 -37.6249 -681.2600 0.0000 20388.1089 0.0000 26204.9024 0.0000 26204.9024 26204.9024 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00260046 DU 0 37.2003 DUDX -6605.01 -6605.01 35341.7 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 1520.8394 1796.4717 2996.2386 174.9453 -37.6710 -670.4997 0.0000 20386.0142 0.0000 26166.3385 0.0000 26166.3385 26166.3385 0.0000 LINE MINIMIZER BRACKET: DX 0.000410708 0.00218975 DU -1.36358 38.5639 DUDX -6605.01 -31.537 35341.7 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 1522.1226 1796.1957 2996.5899 175.0390 -37.6666 -671.7641 0.0000 20386.1997 0.0000 26166.7161 0.0000 26166.7161 26166.7161 0.0000 LINE MINIMIZER BRACKET: DX 0.000410708 0.000218975 DU -1.36358 0.377618 DUDX -6605.01 -31.537 3481.46 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 1520.9591 1796.4386 2996.2570 174.9529 -37.6706 -670.6280 0.0000 20386.0326 0.0000 26166.3416 0.0000 26166.3416 26166.3416 0.0000 LINE MINIMIZER BRACKET: DX 0.000410708 2.18975e-05 DU -1.36358 0.00317641 DUDX -6605.01 -31.537 319.506 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 1520.8513 1796.4683 2996.2403 174.9460 -37.6710 -670.5125 0.0000 20386.0160 0.0000 26166.3384 0.0000 26166.3384 26166.3384 0.0000 LINE MINIMIZER BRACKET: DX 2.18975e-06 1.97078e-05 DU -8.60743e-05 0.00326249 DUDX -31.537 3.56472 319.506 LINE MINIMIZER REDUCING GRADIENT FROM 5913.67 TO 5.91367 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 1522.6056 1798.0248 3012.9187 178.8763 -37.6097 -665.3228 0.0000 20388.9853 0.0000 26198.4783 0.0000 26198.4783 26198.4783 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00283218 DU 0 32.1399 DUDX -5913.67 -5913.67 28521.1 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 1519.4682 1795.5147 2995.8464 175.2264 -37.6610 -669.9547 0.0000 20386.4707 0.0000 26164.9106 0.0000 26164.9106 26164.9106 0.0000 LINE MINIMIZER BRACKET: DX 0.000485134 0.00234704 DU -1.42775 33.5677 DUDX -5913.67 24.089 28521.1 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 1519.5750 1795.5874 2995.8248 175.1910 -37.6620 -670.0166 0.0000 20386.4242 0.0000 26164.9238 0.0000 26164.9238 26164.9238 0.0000 LINE MINIMIZER BRACKET: DX 4.85134e-05 0.00234704 DU -0.0132251 33.5677 DUDX -568.81 24.089 28521.1 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 1519.4785 1795.5217 2995.8436 175.2228 -37.6611 -669.9609 0.0000 20386.4660 0.0000 26164.9107 0.0000 26164.9107 26164.9107 0.0000 LINE MINIMIZER BRACKET: DX 4.85134e-06 0.00234704 DU -5.25667e-05 33.5677 DUDX -35.1922 24.089 28521.1 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 1519.4717 1795.5171 2995.8454 175.2252 -37.6611 -669.9568 0.0000 20386.4691 0.0000 26164.9106 0.0000 26164.9106 26164.9106 0.0000 LINE MINIMIZER BRACKET: DX 3.17825e-06 1.67309e-06 DU -6.56896e-05 1.31229e-05 DUDX -35.1922 3.64474 24.089 LINE MINIMIZER REDUCING GRADIENT FROM 5917.94 TO 5.91794 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 1524.4602 1799.5840 3016.9000 177.7443 -37.6099 -669.3897 0.0000 20389.5476 0.0000 26201.2365 0.0000 26201.2365 26201.2365 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00268322 DU 0 36.3259 DUDX -5917.94 -5917.94 32889.1 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 1518.7555 1795.2087 2995.6074 175.2340 -37.6537 -670.3340 0.0000 20386.8907 0.0000 26163.7087 0.0000 26163.7087 26163.7087 0.0000 LINE MINIMIZER BRACKET: DX 0.000408076 0.00227514 DU -1.20195 37.5278 DUDX -5917.94 24.7994 32889.1 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 1518.8032 1795.2247 2995.5753 175.2271 -37.6545 -670.3038 0.0000 20386.8478 0.0000 26163.7197 0.0000 26163.7197 26163.7197 0.0000 LINE MINIMIZER BRACKET: DX 4.08076e-05 0.00227514 DU -0.0110778 37.5278 DUDX -568.825 24.7994 32889.1 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 1518.7601 1795.2102 2995.6036 175.2333 -37.6538 -670.3311 0.0000 20386.8864 0.0000 26163.7087 0.0000 26163.7087 26163.7087 0.0000 LINE MINIMIZER BRACKET: DX 4.08076e-06 0.00227514 DU -2.48022e-05 37.5278 DUDX -34.5565 24.7994 32889.1 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 1518.7573 1795.2093 2995.6059 175.2337 -37.6538 -670.3329 0.0000 20386.8890 0.0000 26163.7086 0.0000 26163.7086 26163.7086 0.0000 LINE MINIMIZER BRACKET: DX 2.44201e-06 1.63875e-06 DU -5.35317e-05 2.87295e-05 DUDX -34.5565 0.963345 24.7994 LINE MINIMIZER REDUCING GRADIENT FROM 6446.73 TO 6.44673 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 1531.2016 1800.0464 3007.9651 177.7724 -37.5995 -677.0895 0.0000 20390.0582 0.0000 26192.3547 0.0000 26192.3547 26192.3547 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233756 DU 0 28.646 DUDX -6446.73 -6446.73 30970.2 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 1519.2201 1795.0778 2994.9384 175.3416 -37.6449 -671.9104 0.0000 20387.3861 0.0000 26162.4087 0.0000 26162.4087 26162.4087 0.0000 LINE MINIMIZER BRACKET: DX 0.000402902 0.00193466 DU -1.29989 29.9459 DUDX -6446.73 -4.95143 30970.2 LINE MINIMIZER REDUCING GRADIENT FROM 5637.05 TO 5.63705 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 1528.3297 1795.9968 3012.3650 173.8601 -37.5610 -674.8025 0.0000 20389.7103 0.0000 26187.8985 0.0000 26187.8985 26187.8985 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00253627 DU 0 25.4897 DUDX -5637.05 -5637.05 25779.5 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 1519.6469 1794.3883 2995.1407 174.7191 -37.6303 -672.8976 0.0000 20387.7545 0.0000 26161.1216 0.0000 26161.1216 26161.1216 0.0000 LINE MINIMIZER BRACKET: DX 0.000455694 0.00208058 DU -1.28718 26.7769 DUDX -5637.05 -11.0728 25779.5 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 1520.0177 1794.1977 2995.6586 174.4867 -37.6236 -673.2803 0.0000 20387.9299 0.0000 26161.3868 0.0000 26161.3868 26161.3868 0.0000 LINE MINIMIZER BRACKET: DX 0.000455694 0.000208058 DU -1.28718 0.265226 DUDX -5637.05 -11.0728 2560.25 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 1519.6790 1794.3657 2995.1804 174.6944 -37.6296 -672.9378 0.0000 20387.7718 0.0000 26161.1239 0.0000 26161.1239 26161.1239 0.0000 LINE MINIMIZER BRACKET: DX 0.000455694 2.08058e-05 DU -1.28718 0.00239674 DUDX -5637.05 -11.0728 245.983 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 1519.6501 1794.3860 2995.1445 174.7167 -37.6302 -672.9017 0.0000 20387.7562 0.0000 26161.1215 0.0000 26161.1215 26161.1215 0.0000 LINE MINIMIZER BRACKET: DX 2.08058e-06 1.87252e-05 DU -1.84775e-05 0.00241522 DUDX -11.0728 14.632 245.983 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 1519.6491 1794.3867 2995.1433 174.7174 -37.6302 -672.9004 0.0000 20387.7556 0.0000 26161.1215 0.0000 26161.1215 26161.1215 0.0000 LINE MINIMIZER BRACKET: DX 1.43321e-06 6.47365e-07 DU -5.21504e-05 3.36729e-05 DUDX -11.0728 6.63396 14.632 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 1519.6489 1794.3868 2995.1430 174.7176 -37.6302 -672.9001 0.0000 20387.7556 0.0000 26161.1215 0.0000 26161.1215 26161.1215 0.0000 LINE MINIMIZER BRACKET: DX 1.43321e-07 6.47365e-07 DU -4.13474e-05 3.36729e-05 DUDX 4.86336 6.63396 14.632 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 1519.6491 1794.3867 2995.1433 174.7174 -37.6302 -672.9004 0.0000 20387.7556 0.0000 26161.1215 0.0000 26161.1215 26161.1215 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6179.97 TO 6.17997 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 1521.1595 1795.1866 3001.4372 176.7629 -37.5772 -666.9508 0.0000 20389.6512 0.0000 26179.6695 0.0000 26179.6695 26179.6695 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00221434 DU 0 18.548 DUDX -6179.97 -6179.97 22968.4 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 1518.4672 1793.5408 2994.2660 174.9165 -37.6195 -672.0088 0.0000 20388.1040 0.0000 26159.6663 0.0000 26159.6663 26159.6663 0.0000 LINE MINIMIZER BRACKET: DX 0.000470057 0.00174429 DU -1.45523 20.0033 DUDX -6179.97 -10.3194 22968.4 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 1518.2343 1793.3661 2994.2434 175.0226 -37.6154 -671.6272 0.0000 20388.2406 0.0000 26159.8643 0.0000 26159.8643 26159.8643 0.0000 LINE MINIMIZER BRACKET: DX 0.000470057 0.000174429 DU -1.45523 0.198058 DUDX -6179.97 -10.3194 2281.75 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 1518.4389 1793.5199 2994.2563 174.9263 -37.6191 -671.9718 0.0000 20388.1175 0.0000 26159.6681 0.0000 26159.6681 26159.6681 0.0000 LINE MINIMIZER BRACKET: DX 0.000470057 1.74429e-05 DU -1.45523 0.00183068 DUDX -6179.97 -10.3194 218.823 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 1518.4643 1793.5387 2994.2649 174.9175 -37.6194 -672.0051 0.0000 20388.1053 0.0000 26159.6662 0.0000 26159.6662 26159.6662 0.0000 LINE MINIMIZER BRACKET: DX 1.74429e-06 1.56986e-05 DU -2.57195e-05 0.00185639 DUDX -10.3194 12.5942 218.823 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 1518.4650 1793.5392 2994.2652 174.9173 -37.6195 -672.0059 0.0000 20388.1050 0.0000 26159.6663 0.0000 26159.6663 26159.6663 0.0000 LINE MINIMIZER BRACKET: DX 4.01764e-07 1.56986e-05 DU -1.65805e-05 0.00185639 DUDX 7.31648 12.5942 218.823 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 1518.4643 1793.5387 2994.2649 174.9175 -37.6194 -672.0051 0.0000 20388.1053 0.0000 26159.6662 0.0000 26159.6662 26159.6662 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5950.3 TO 5.9503 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 1529.0695 1793.1768 3010.3403 177.9014 -37.5929 -678.9863 0.0000 20389.9931 0.0000 26183.9020 0.0000 26183.9020 26183.9020 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022173 DU 0 24.2357 DUDX -5950.3 -5950.3 27783.4 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 1519.2780 1792.7506 2994.1114 175.1107 -37.6152 -673.5231 0.0000 20388.3922 0.0000 26158.5047 0.0000 26158.5047 26158.5047 0.0000 LINE MINIMIZER BRACKET: DX 0.000390792 0.00182651 DU -1.16152 25.3972 DUDX -5950.3 5.40053 27783.4 LINE MINIMIZER REDUCING GRADIENT FROM 6589.6 TO 6.5896 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 1526.1506 1796.4499 3003.9068 177.0134 -37.5906 -677.9482 0.0000 20390.0659 0.0000 26178.0479 0.0000 26178.0479 26178.0479 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00194942 DU 0 19.5432 DUDX -6589.6 -6589.6 26656.6 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 1519.3591 1792.7249 2993.4852 175.2114 -37.6107 -674.6148 0.0000 20388.6750 0.0000 26157.2300 0.0000 26157.2300 26157.2300 0.0000 LINE MINIMIZER BRACKET: DX 0.000386583 0.00156284 DU -1.27471 20.8179 DUDX -6589.6 -4.47083 26656.6 LINE MINIMIZER REDUCING GRADIENT FROM 6053.09 TO 6.05309 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 1518.3057 1792.1213 3005.2215 177.2222 -37.5552 -669.9397 0.0000 20390.2101 0.0000 26175.5859 0.0000 26175.5859 26175.5859 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020686 DU 0 18.3559 DUDX -6053.09 -6053.09 23813.3 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 1517.9266 1791.8650 2993.3765 175.3267 -37.5998 -673.8726 0.0000 20388.9370 0.0000 26155.9594 0.0000 26155.9594 26155.9594 0.0000 LINE MINIMIZER BRACKET: DX 0.000419431 0.00164917 DU -1.2706 19.6265 DUDX -6053.09 -4.67079 23813.3 LINE MINIMIZER REDUCING GRADIENT FROM 5804.48 TO 5.80448 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 1523.6584 1794.3554 3002.7461 176.9387 -37.5476 -674.4154 0.0000 20391.0122 0.0000 26176.7478 0.0000 26176.7478 26176.7478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020989 DU 0 20.7884 DUDX -5804.48 -5804.48 25685.6 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 1517.8986 1791.6731 2992.4611 175.3644 -37.5905 -674.2522 0.0000 20389.2749 0.0000 26154.8294 0.0000 26154.8294 26154.8294 0.0000 LINE MINIMIZER BRACKET: DX 0.000387773 0.00171112 DU -1.12999 21.9184 DUDX -5804.48 -20.8554 25685.6 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 1518.0423 1791.6826 2992.4365 175.4186 -37.5864 -674.3795 0.0000 20389.4305 0.0000 26155.0446 0.0000 26155.0446 26155.0446 0.0000 LINE MINIMIZER BRACKET: DX 0.000387773 0.000171112 DU -1.12999 0.215194 DUDX -5804.48 -20.8554 2537.02 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 1517.9086 1791.6715 2992.4482 175.3688 -37.5901 -674.2661 0.0000 20389.2902 0.0000 26154.8312 0.0000 26154.8312 26154.8312 0.0000 LINE MINIMIZER BRACKET: DX 0.000387773 1.71112e-05 DU -1.12999 0.00176834 DUDX -5804.48 -20.8554 234.782 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 1517.8995 1791.6729 2992.4597 175.3649 -37.5905 -674.2536 0.0000 20389.2764 0.0000 26154.8294 0.0000 26154.8294 26154.8294 0.0000 LINE MINIMIZER BRACKET: DX 1.71112e-06 1.54001e-05 DU -3.15315e-05 0.00179987 DUDX -20.8554 4.70683 234.782 LINE MINIMIZER REDUCING GRADIENT FROM 6893.35 TO 6.89335 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 1523.6715 1791.9866 2998.4137 176.5087 -37.5579 -675.7336 0.0000 20391.5943 0.0000 26168.8833 0.0000 26168.8833 26168.8833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172305 DU 0 14.0539 DUDX -6893.35 -6893.35 23277.5 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 1518.0921 1791.0499 2991.6387 175.3796 -37.5834 -674.8675 0.0000 20389.7550 0.0000 26153.4644 0.0000 26153.4644 26153.4644 0.0000 LINE MINIMIZER BRACKET: DX 0.00039461 0.00132844 DU -1.36499 15.4189 DUDX -6893.35 -21.122 23277.5 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 1518.3071 1790.9332 2991.6532 175.4175 -37.5810 -675.0375 0.0000 20389.9230 0.0000 26153.6155 0.0000 26153.6155 26153.6155 0.0000 LINE MINIMIZER BRACKET: DX 0.00039461 0.000132844 DU -1.36499 0.151126 DUDX -6893.35 -21.122 2297.36 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 1518.1102 1791.0361 2991.6336 175.3826 -37.5832 -674.8853 0.0000 20389.7716 0.0000 26153.4656 0.0000 26153.4656 26153.4656 0.0000 LINE MINIMIZER BRACKET: DX 0.00039461 1.32844e-05 DU -1.36499 0.00119638 DUDX -6893.35 -21.122 210.609 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 1518.0939 1791.0485 2991.6382 175.3799 -37.5834 -674.8693 0.0000 20389.7567 0.0000 26153.4644 0.0000 26153.4644 26153.4644 0.0000 LINE MINIMIZER BRACKET: DX 1.32844e-06 1.19559e-05 DU -2.15358e-05 0.00121792 DUDX -21.122 2.05002 210.609 LINE MINIMIZER REDUCING GRADIENT FROM 6127.03 TO 6.12703 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 1518.9718 1785.1633 3001.4534 176.9707 -37.5658 -671.0240 0.0000 20392.6122 0.0000 26166.5816 0.0000 26166.5816 26166.5816 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188586 DU 0 13.1172 DUDX -6127.03 -6127.03 20091.3 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 1517.2896 1788.9538 2991.7939 175.4937 -37.5797 -674.2189 0.0000 20390.3752 0.0000 26152.1076 0.0000 26152.1076 26152.1076 0.0000 LINE MINIMIZER BRACKET: DX 0.000441608 0.00144425 DU -1.35681 14.474 DUDX -6127.03 -15.2531 20091.3 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 1517.1600 1788.3640 2992.1283 175.5652 -37.5784 -673.9733 0.0000 20390.5841 0.0000 26152.2499 0.0000 26152.2499 26152.2499 0.0000 LINE MINIMIZER BRACKET: DX 0.000441608 0.000144425 DU -1.35681 0.14236 DUDX -6127.03 -15.2531 1986.93 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 1517.2737 1788.8927 2991.8210 175.5001 -37.5796 -674.1951 0.0000 20390.3960 0.0000 26152.1088 0.0000 26152.1088 26152.1088 0.0000 LINE MINIMIZER BRACKET: DX 0.000441608 1.44425e-05 DU -1.35681 0.00122197 DUDX -6127.03 -15.2531 184.887 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 1517.2880 1788.9477 2991.7965 175.4943 -37.5797 -674.2166 0.0000 20390.3773 0.0000 26152.1075 0.0000 26152.1075 26152.1075 0.0000 LINE MINIMIZER BRACKET: DX 1.44425e-06 1.29983e-05 DU -6.34876e-05 0.00128545 DUDX -15.2531 4.76009 184.887 LINE MINIMIZER REDUCING GRADIENT FROM 5433.7 TO 5.4337 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 1519.7830 1788.3551 2996.1366 175.9622 -37.6007 -671.4368 0.0000 20392.9106 0.0000 26164.1100 0.0000 26164.1100 26164.1100 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00205705 DU 0 12.0025 DUDX -5433.7 -5433.7 17107.4 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 1516.5904 1788.0526 2991.0747 175.4004 -37.5851 -673.7137 0.0000 20390.9408 0.0000 26150.7600 0.0000 26150.7600 26150.7600 0.0000 LINE MINIMIZER BRACKET: DX 0.000495956 0.00156109 DU -1.34747 13.35 DUDX -5433.7 -0.739852 17107.4 LINE MINIMIZER REDUCING GRADIENT FROM 4892.75 TO 4.89275 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 1525.8618 1789.1082 2999.4244 177.7630 -37.6147 -680.1289 0.0000 20392.6278 0.0000 26167.0416 0.0000 26167.0416 26167.0416 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220406 DU 0 16.2816 DUDX -4892.75 -4892.75 19675.9 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 1517.5773 1787.6443 2990.3703 175.6148 -37.5913 -675.1676 0.0000 20391.2375 0.0000 26149.6853 0.0000 26149.6853 26149.6853 0.0000 LINE MINIMIZER BRACKET: DX 0.000439091 0.00176497 DU -1.07471 17.3563 DUDX -4892.75 -1.91586 19675.9 LINE MINIMIZER REDUCING GRADIENT FROM 5577.68 TO 5.57768 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 1521.9853 1787.6707 2999.2716 175.5188 -37.5837 -677.1789 0.0000 20392.3723 0.0000 26162.0561 0.0000 26162.0561 26162.0561 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187285 DU 0 12.3708 DUDX -5577.68 -5577.68 18802.1 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 1517.6297 1786.9792 2990.4384 175.3733 -37.5899 -675.7981 0.0000 20391.4563 0.0000 26148.4888 0.0000 26148.4888 26148.4888 0.0000 LINE MINIMIZER BRACKET: DX 0.000428718 0.00144413 DU -1.19651 13.5673 DUDX -5577.68 -3.77696 18802.1 LINE MINIMIZER REDUCING GRADIENT FROM 5931 TO 5.931 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 1515.9932 1787.3705 2996.4955 176.9214 -37.5662 -671.5421 0.0000 20391.9920 0.0000 26159.6644 0.0000 26159.6644 26159.6644 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170967 DU 0 11.1756 DUDX -5931 -5931 19022.1 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 1516.3563 1786.4703 2989.9369 175.5128 -37.5847 -674.9546 0.0000 20391.5447 0.0000 26147.2817 0.0000 26147.2817 26147.2817 0.0000 LINE MINIMIZER BRACKET: DX 0.000406655 0.00130302 DU -1.20717 12.3828 DUDX -5931 -5.51258 19022.1 LINE MINIMIZER REDUCING GRADIENT FROM 5195.96 TO 5.19596 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 1523.5394 1786.7641 2998.3444 176.9842 -37.5857 -681.1509 0.0000 20391.7752 0.0000 26158.6706 0.0000 26158.6706 26158.6706 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188723 DU 0 11.3889 DUDX -5195.96 -5195.96 17275.1 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 1517.1650 1785.9544 2989.9800 175.6352 -37.5853 -676.5651 0.0000 20391.5623 0.0000 26146.1466 0.0000 26146.1466 26146.1466 0.0000 LINE MINIMIZER BRACKET: DX 0.000436569 0.00145066 DU -1.13507 12.524 DUDX -5195.96 -3.23116 17275.1 LINE MINIMIZER REDUCING GRADIENT FROM 5728.05 TO 5.72805 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 1522.1307 1787.7187 2997.2954 174.7036 -37.6185 -678.3809 0.0000 20391.9859 0.0000 26157.8347 0.0000 26157.8347 26157.8347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166194 DU 0 11.6882 DUDX -5728.05 -5728.05 19807.6 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 1517.4374 1785.7749 2989.7238 175.2087 -37.5931 -677.0991 0.0000 20391.6249 0.0000 26145.0774 0.0000 26145.0774 26145.0774 0.0000 LINE MINIMIZER BRACKET: DX 0.000373003 0.00128894 DU -1.06916 12.7573 DUDX -5728.05 -4.02928 19807.6 LINE MINIMIZER REDUCING GRADIENT FROM 5382.36 TO 5.38236 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 1518.8628 1783.4740 2996.0230 176.2932 -37.6176 -673.9567 0.0000 20392.5183 0.0000 26155.5970 0.0000 26155.5970 26155.5970 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171922 DU 0 10.5196 DUDX -5382.36 -5382.36 17604.3 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 1516.9898 1784.6658 2989.3922 175.2570 -37.5992 -676.5130 0.0000 20391.8034 0.0000 26143.9961 0.0000 26143.9961 26143.9961 0.0000 LINE MINIMIZER BRACKET: DX 0.000402284 0.00131694 DU -1.0813 11.6009 DUDX -5382.36 5.76507 17604.3 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 1517.0131 1784.7610 2989.3756 175.2465 -37.5986 -676.5757 0.0000 20391.7847 0.0000 26144.0067 0.0000 26144.0067 26144.0067 0.0000 LINE MINIMIZER BRACKET: DX 4.02284e-05 0.00131694 DU -0.0105986 11.6009 DUDX -532.646 5.76507 17604.3 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 1516.9920 1784.6752 2989.3901 175.2559 -37.5991 -676.5193 0.0000 20391.8016 0.0000 26143.9962 0.0000 26143.9962 26143.9962 0.0000 LINE MINIMIZER BRACKET: DX 4.02284e-06 0.00131694 DU -9.38364e-05 11.6009 DUDX -48.0741 5.76507 17604.3 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 1516.9901 1784.6667 2989.3920 175.2569 -37.5992 -676.5136 0.0000 20391.8033 0.0000 26143.9961 0.0000 26143.9961 26143.9961 0.0000 LINE MINIMIZER BRACKET: DX 4.02284e-07 0.00131694 DU -1.16751e-05 11.6009 DUDX 0.381018 5.76507 17604.3 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 1516.9898 1784.6658 2989.3922 175.2570 -37.5992 -676.5130 0.0000 20391.8034 0.0000 26143.9961 0.0000 26143.9961 26143.9961 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4747.79 TO 4.74779 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 1522.8325 1785.6952 2993.7495 175.3174 -37.6003 -680.6020 0.0000 20392.9549 0.0000 26152.3473 0.0000 26152.3473 26152.3473 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00189389 DU 0 8.35115 DUDX -4747.79 -4747.79 13560.3 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 1517.6435 1784.3581 2988.9538 175.1034 -37.5999 -677.7003 0.0000 20392.0731 0.0000 26142.8316 0.0000 26142.8316 26142.8316 0.0000 LINE MINIMIZER BRACKET: DX 0.000490964 0.00140293 DU -1.16455 9.51569 DUDX -4747.79 2.87278 13560.3 LINE MINIMIZER REDUCING GRADIENT FROM 5528.56 TO 5.52856 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 1520.4579 1787.2371 2997.8156 174.3754 -37.5941 -681.4383 0.0000 20393.0892 0.0000 26153.9428 0.0000 26153.9428 26153.9428 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160022 DU 0 11.1113 DUDX -5528.56 -5528.56 19396.4 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 1517.5330 1784.4966 2989.0775 174.7618 -37.5989 -678.6912 0.0000 20392.2734 0.0000 26141.8523 0.0000 26141.8523 26141.8523 0.0000 LINE MINIMIZER BRACKET: DX 0.000354667 0.00124555 DU -0.979299 12.0906 DUDX -5528.56 5.69289 19396.4 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 1517.5253 1784.4700 2989.0179 174.7914 -37.5990 -678.5962 0.0000 20392.2527 0.0000 26141.8619 0.0000 26141.8619 26141.8619 0.0000 LINE MINIMIZER BRACKET: DX 3.54667e-05 0.00124555 DU -0.00966973 12.0906 DUDX -547.51 5.69289 19396.4 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 1517.5321 1784.4939 2989.0711 174.7647 -37.5990 -678.6817 0.0000 20392.2713 0.0000 26141.8524 0.0000 26141.8524 26141.8524 0.0000 LINE MINIMIZER BRACKET: DX 3.54667e-06 0.00124555 DU -0.000119341 12.0906 DUDX -49.6249 5.69289 19396.4 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 1517.5329 1784.4964 2989.0769 174.7621 -37.5990 -678.6902 0.0000 20392.2732 0.0000 26141.8523 0.0000 26141.8523 26141.8523 0.0000 LINE MINIMIZER BRACKET: DX 3.54667e-07 0.00124555 DU -1.55909e-05 12.0906 DUDX 0.161234 5.69289 19396.4 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 1517.5330 1784.4966 2989.0775 174.7618 -37.5989 -678.6912 0.0000 20392.2734 0.0000 26141.8523 0.0000 26141.8523 26141.8523 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5355.97 TO 5.35597 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 1516.4024 1788.3574 2994.9606 175.8876 -37.6077 -678.6882 0.0000 20393.0890 0.0000 26152.4011 0.0000 26152.4011 26152.4011 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163188 DU 0 10.5489 DUDX -5355.97 -5355.97 18309.4 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 1516.5206 1784.8656 2988.6256 174.8298 -37.6013 -678.8135 0.0000 20392.4339 0.0000 26140.8606 0.0000 26140.8606 26140.8606 0.0000 LINE MINIMIZER BRACKET: DX 0.000369719 0.00126216 DU -0.991693 11.5406 DUDX -5355.97 -7.62999 18309.4 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 1516.2759 1785.0594 2988.7106 174.8781 -37.6021 -678.8388 0.0000 20392.4919 0.0000 26140.9750 0.0000 26140.9750 26140.9750 0.0000 LINE MINIMIZER BRACKET: DX 0.000369719 0.000126216 DU -0.991693 0.114402 DUDX -5355.97 -7.62999 1820.05 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 1516.4938 1784.8834 2988.6286 174.8340 -37.6014 -678.8164 0.0000 20392.4396 0.0000 26140.8616 0.0000 26140.8616 26140.8616 0.0000 LINE MINIMIZER BRACKET: DX 0.000369719 1.26216e-05 DU -0.991693 0.00107173 DUDX -5355.97 -7.62999 175.089 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 1516.5179 1784.8674 2988.6258 174.8302 -37.6013 -678.8138 0.0000 20392.4345 0.0000 26140.8606 0.0000 26140.8606 26140.8606 0.0000 LINE MINIMIZER BRACKET: DX 0.000369719 1.26216e-06 DU -0.991693 2.9677e-05 DUDX -5355.97 -7.62999 10.6416 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 1516.5203 1784.8658 2988.6256 174.8298 -37.6013 -678.8136 0.0000 20392.4340 0.0000 26140.8606 0.0000 26140.8606 26140.8606 0.0000 LINE MINIMIZER BRACKET: DX 0.000369719 1.54615e-07 DU -0.991693 5.48883e-05 DUDX -5355.97 -7.62999 -5.39169 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 1516.5206 1784.8656 2988.6256 174.8298 -37.6013 -678.8135 0.0000 20392.4339 0.0000 26140.8606 0.0000 26140.8606 26140.8606 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4982.36 TO 4.98236 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 1515.6395 1787.7850 2994.0370 174.7239 -37.6245 -677.9546 0.0000 20392.3710 0.0000 26148.9771 0.0000 26148.9771 26148.9771 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174469 DU 0 8.11657 DUDX -4982.36 -4982.36 14330.9 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 1515.4361 1785.0962 2988.4923 174.6523 -37.6078 -678.7277 0.0000 20392.3918 0.0000 26139.7331 0.0000 26139.7331 26139.7331 0.0000 LINE MINIMIZER BRACKET: DX 0.000451122 0.00129357 DU -1.12746 9.24403 DUDX -4982.36 -13.4576 14330.9 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 1515.2346 1785.2298 2988.6509 174.6207 -37.6096 -678.6856 0.0000 20392.3830 0.0000 26139.8237 0.0000 26139.8237 26139.8237 0.0000 LINE MINIMIZER BRACKET: DX 0.000451122 0.000129357 DU -1.12746 0.090584 DUDX -4982.36 -13.4576 1414.33 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 1515.4138 1785.1082 2988.5042 174.6487 -37.6080 -678.7239 0.0000 20392.3908 0.0000 26139.7338 0.0000 26139.7338 26139.7338 0.0000 LINE MINIMIZER BRACKET: DX 0.000451122 1.29357e-05 DU -1.12746 0.000728071 DUDX -4982.36 -13.4576 129.26 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 1515.4339 1785.0974 2988.4935 174.6519 -37.6078 -678.7273 0.0000 20392.3917 0.0000 26139.7331 0.0000 26139.7331 26139.7331 0.0000 LINE MINIMIZER BRACKET: DX 0.000451122 1.29357e-06 DU -1.12746 1.39845e-05 DUDX -4982.36 -13.4576 0.813367 LINE MINIMIZER REDUCING GRADIENT FROM 5265.29 TO 5.26529 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 1520.5006 1788.0846 2993.6084 174.9759 -37.6172 -683.9911 0.0000 20391.8048 0.0000 26147.3660 0.0000 26147.3660 26147.3660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164058 DU 0 7.6329 DUDX -5265.29 -5265.29 14597.2 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 1516.0693 1785.3940 2988.2459 174.5566 -37.6108 -680.2809 0.0000 20392.2104 0.0000 26138.5846 0.0000 26138.5846 26138.5846 0.0000 LINE MINIMIZER BRACKET: DX 0.000435482 0.00120509 DU -1.14857 8.78147 DUDX -5265.29 -7.82956 14597.2 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 1516.3352 1785.5395 2988.3823 174.5534 -37.6115 -680.6909 0.0000 20392.1635 0.0000 26138.6714 0.0000 26138.6714 26138.6714 0.0000 LINE MINIMIZER BRACKET: DX 0.000435482 0.000120509 DU -1.14857 0.0868478 DUDX -5265.29 -7.82956 1448.73 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 1516.0941 1785.4073 2988.2555 174.5558 -37.6108 -680.3223 0.0000 20392.2057 0.0000 26138.5854 0.0000 26138.5854 26138.5854 0.0000 LINE MINIMIZER BRACKET: DX 0.000435482 1.20509e-05 DU -1.14857 0.000884429 DUDX -5265.29 -7.82956 137.793 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 1516.0718 1785.3953 2988.2468 174.5565 -37.6108 -680.2850 0.0000 20392.2098 0.0000 26138.5845 0.0000 26138.5845 26138.5845 0.0000 LINE MINIMIZER BRACKET: DX 1.20509e-06 1.08458e-05 DU -4.26857e-05 0.000927115 DUDX -7.82956 6.73277 137.793 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 1516.0715 1785.3952 2988.2467 174.5566 -37.6108 -680.2846 0.0000 20392.2099 0.0000 26138.5845 0.0000 26138.5845 26138.5845 0.0000 LINE MINIMIZER BRACKET: DX 1.20509e-07 1.08458e-05 DU -2.02908e-05 0.000927115 DUDX 5.27651 6.73277 137.793 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 1516.0718 1785.3953 2988.2468 174.5565 -37.6108 -680.2850 0.0000 20392.2098 0.0000 26138.5845 0.0000 26138.5845 26138.5845 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4969 TO 4.969 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 1522.1250 1784.7281 2992.6157 175.1532 -37.6267 -683.2565 0.0000 20391.6059 0.0000 26145.3447 0.0000 26145.3447 26145.3447 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172948 DU 0 6.76013 DUDX -4969 -4969 12789.9 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 1516.9025 1784.6688 2988.1594 174.5694 -37.6157 -681.3178 0.0000 20392.0155 0.0000 26137.3821 0.0000 26137.3821 26137.3821 0.0000 LINE MINIMIZER BRACKET: DX 0.000484005 0.00124547 DU -1.20243 7.96257 DUDX -4969 -0.273084 12789.9 LINE MINIMIZER REDUCING GRADIENT FROM 5177.05 TO 5.17705 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 1516.7418 1786.9514 2992.4766 175.3640 -37.6476 -677.8034 0.0000 20392.2647 0.0000 26148.3476 0.0000 26148.3476 26148.3476 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165537 DU 0 10.9655 DUDX -5177.05 -5177.05 18427.2 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 1516.1432 1784.7294 2987.4393 174.5552 -37.6230 -680.8519 0.0000 20392.0500 0.0000 26136.4422 0.0000 26136.4422 26136.4422 0.0000 LINE MINIMIZER BRACKET: DX 0.000363093 0.00129227 DU -0.939888 11.9054 DUDX -5177.05 -0.0859553 18427.2 LINE MINIMIZER REDUCING GRADIENT FROM 4485.36 TO 4.48536 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 1522.3412 1786.3268 2993.2867 174.7074 -37.6478 -687.0264 0.0000 20393.0630 0.0000 26145.0510 0.0000 26145.0510 26145.0510 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187381 DU 0 8.60883 DUDX -4485.36 -4485.36 13654.4 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 1516.8387 1784.6038 2987.5587 174.4223 -37.6295 -682.6681 0.0000 20392.2802 0.0000 26135.4061 0.0000 26135.4061 26135.4061 0.0000 LINE MINIMIZER BRACKET: DX 0.000462833 0.00141098 DU -1.03608 9.64491 DUDX -4485.36 6.61886 13654.4 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 1516.7445 1784.6011 2987.5076 174.4305 -37.6289 -682.4951 0.0000 20392.2565 0.0000 26135.4162 0.0000 26135.4162 26135.4162 0.0000 LINE MINIMIZER BRACKET: DX 4.62833e-05 0.00141098 DU -0.0100521 9.64491 DUDX -442.188 6.61886 13654.4 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 1516.8291 1784.6034 2987.5532 174.4231 -37.6295 -682.6509 0.0000 20392.2778 0.0000 26135.4062 0.0000 26135.4062 26135.4062 0.0000 LINE MINIMIZER BRACKET: DX 4.62833e-06 0.00141098 DU -9.86494e-05 9.64491 DUDX -38.258 6.61886 13654.4 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 1516.8376 1784.6038 2987.5581 174.4224 -37.6295 -682.6660 0.0000 20392.2799 0.0000 26135.4061 0.0000 26135.4061 26135.4061 0.0000 LINE MINIMIZER BRACKET: DX 4.07998e-06 5.48349e-07 DU -0.000107842 9.19218e-06 DUDX -38.258 1.30215 6.61886 LINE MINIMIZER REDUCING GRADIENT FROM 5281.73 TO 5.28173 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 1518.5873 1787.0338 2991.7061 174.8063 -37.6576 -685.2694 0.0000 20393.5562 0.0000 26142.7627 0.0000 26142.7627 26142.7627 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155461 DU 0 7.35663 DUDX -5281.73 -5281.73 14769.8 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 1516.5816 1784.7662 2987.2585 174.3612 -37.6374 -683.6050 0.0000 20392.5967 0.0000 26134.3218 0.0000 26134.3218 26134.3218 0.0000 LINE MINIMIZER BRACKET: DX 0.000409982 0.00114463 DU -1.08435 8.44098 DUDX -5281.73 -6.6305 14769.8 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 1516.6021 1784.8727 2987.3524 174.3648 -37.6395 -683.8348 0.0000 20392.6877 0.0000 26134.4054 0.0000 26134.4054 26134.4054 0.0000 LINE MINIMIZER BRACKET: DX 0.000409982 0.000114463 DU -1.08435 0.0836641 DUDX -5281.73 -6.6305 1467.53 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 1516.5819 1784.7756 2987.2644 174.3611 -37.6376 -683.6286 0.0000 20392.6057 0.0000 26134.3225 0.0000 26134.3225 26134.3225 0.0000 LINE MINIMIZER BRACKET: DX 0.000409982 1.14463e-05 DU -1.08435 0.000781382 DUDX -5281.73 -6.6305 140.757 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 1516.5816 1784.7671 2987.2590 174.3612 -37.6374 -683.6073 0.0000 20392.5976 0.0000 26134.3218 0.0000 26134.3218 26134.3218 0.0000 LINE MINIMIZER BRACKET: DX 0.000409982 1.14463e-06 DU -1.08435 3.18455e-05 DUDX -5281.73 -6.6305 8.10811 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 1516.5816 1784.7663 2987.2585 174.3612 -37.6374 -683.6052 0.0000 20392.5968 0.0000 26134.3218 0.0000 26134.3218 26134.3218 0.0000 LINE MINIMIZER BRACKET: DX 0.000409982 1.14463e-07 DU -1.08435 4.55186e-05 DUDX -5281.73 -6.6305 -5.15661 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 1516.5816 1784.7662 2987.2585 174.3612 -37.6374 -683.6050 0.0000 20392.5967 0.0000 26134.3218 0.0000 26134.3218 26134.3218 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5014.14 TO 5.01414 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 1517.5946 1785.0570 2990.9391 176.2041 -37.6631 -685.0212 0.0000 20393.1643 0.0000 26140.2749 0.0000 26140.2749 26140.2749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161218 DU 0 5.9531 DUDX -5014.14 -5014.14 12410.1 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 1516.1445 1784.3460 2987.0073 174.7199 -37.6452 -684.1563 0.0000 20392.7412 0.0000 26133.1573 0.0000 26133.1573 26133.1573 0.0000 LINE MINIMIZER BRACKET: DX 0.000464223 0.00114796 DU -1.16444 7.11753 DUDX -5014.14 -2.61451 12410.1 LINE MINIMIZER REDUCING GRADIENT FROM 4831.08 TO 4.83108 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 1519.7972 1787.0628 2991.9654 176.4301 -37.6768 -687.5535 0.0000 20391.9180 0.0000 26141.9432 0.0000 26141.9432 26141.9432 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165653 DU 0 8.78592 DUDX -4831.08 -4831.08 15465 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 1516.4021 1784.5181 2986.5130 174.9627 -37.6531 -685.0694 0.0000 20392.5285 0.0000 26132.2019 0.0000 26132.2019 26132.2019 0.0000 LINE MINIMIZER BRACKET: DX 0.000394817 0.00126172 DU -0.955379 9.7413 DUDX -4831.08 -7.25717 15465 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 1516.5652 1784.6359 2986.5760 175.0620 -37.6556 -685.3477 0.0000 20392.4625 0.0000 26132.2983 0.0000 26132.2983 26132.2983 0.0000 LINE MINIMIZER BRACKET: DX 0.000394817 0.000126172 DU -0.955379 0.0963684 DUDX -4831.08 -7.25717 1536.19 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 1516.4167 1784.5285 2986.5145 174.9721 -37.6534 -685.0975 0.0000 20392.5218 0.0000 26132.2028 0.0000 26132.2028 26132.2028 0.0000 LINE MINIMIZER BRACKET: DX 0.000394817 1.26172e-05 DU -0.955379 0.000824948 DUDX -4831.08 -7.25717 147.05 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 1516.4036 1784.5192 2986.5131 174.9636 -37.6531 -685.0722 0.0000 20392.5277 0.0000 26132.2018 0.0000 26132.2018 26132.2018 0.0000 LINE MINIMIZER BRACKET: DX 1.26172e-06 1.13554e-05 DU -0.000107164 0.000932112 DUDX -7.25717 8.1732 147.05 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 1516.4034 1784.5190 2986.5131 174.9635 -37.6531 -685.0719 0.0000 20392.5277 0.0000 26132.2018 0.0000 26132.2018 26132.2018 0.0000 LINE MINIMIZER BRACKET: DX 1.13554e-06 1.26172e-07 DU -0.000156429 4.9265e-05 DUDX -7.25717 6.63024 8.1732 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 1516.4033 1784.5190 2986.5131 174.9634 -37.6531 -685.0717 0.0000 20392.5279 0.0000 26132.2019 0.0000 26132.2019 26132.2019 0.0000 LINE MINIMIZER BRACKET: DX 1.13554e-07 1.26172e-07 DU -7.81537e-05 4.9265e-05 DUDX 5.24144 6.63024 8.1732 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 1516.4034 1784.5190 2986.5131 174.9635 -37.6531 -685.0719 0.0000 20392.5277 0.0000 26132.2018 0.0000 26132.2018 26132.2018 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6149.17 TO 6.14917 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 1520.5964 1786.1042 2992.7805 175.1303 -37.6721 -688.7141 0.0000 20390.8716 0.0000 26139.0968 0.0000 26139.0968 26139.0968 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129542 DU 0 6.89501 DUDX -6149.17 -6149.17 16800.9 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 1516.8461 1784.4524 2986.7323 174.8487 -37.6586 -686.1528 0.0000 20392.0657 0.0000 26131.1338 0.0000 26131.1338 26131.1338 0.0000 LINE MINIMIZER BRACKET: DX 0.000347188 0.000948229 DU -1.06794 7.96295 DUDX -6149.17 -2.6563 16800.9 LINE MINIMIZER REDUCING GRADIENT FROM 4644.22 TO 4.64422 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 1520.2681 1787.2033 2989.3543 175.6872 -37.6581 -685.8317 0.0000 20390.3358 0.0000 26139.3588 0.0000 26139.3588 26139.3588 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172 DU 0 8.22494 DUDX -4644.22 -4644.22 14243.8 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 1516.7466 1784.6597 2986.0817 174.8988 -37.6589 -686.2034 0.0000 20391.6227 0.0000 26130.1473 0.0000 26130.1473 26130.1473 0.0000 LINE MINIMIZER BRACKET: DX 0.000423719 0.00129629 DU -0.986545 9.21149 DUDX -4644.22 -10.2783 14243.8 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 1516.8391 1784.7845 2986.0517 174.9346 -37.6589 -686.2022 0.0000 20391.4894 0.0000 26130.2381 0.0000 26130.2381 26130.2381 0.0000 LINE MINIMIZER BRACKET: DX 0.000423719 0.000129629 DU -0.986545 0.0907681 DUDX -4644.22 -10.2783 1409.66 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 1516.7533 1784.6709 2986.0752 174.9020 -37.6589 -686.2037 0.0000 20391.6094 0.0000 26130.1482 0.0000 26130.1482 26130.1482 0.0000 LINE MINIMIZER BRACKET: DX 0.000423719 1.29629e-05 DU -0.986545 0.000860457 DUDX -4644.22 -10.2783 131.67 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 1516.7473 1784.6608 2986.0810 174.8992 -37.6589 -686.2034 0.0000 20391.6214 0.0000 26130.1474 0.0000 26130.1474 26130.1474 0.0000 LINE MINIMIZER BRACKET: DX 0.000423719 1.29629e-06 DU -0.986545 6.93817e-05 DUDX -4644.22 -10.2783 3.91599 LINE MINIMIZER REDUCING GRADIENT FROM 4124.08 TO 4.12408 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 1517.6302 1785.6562 2991.0222 176.0034 -37.6542 -684.6694 0.0000 20390.4599 0.0000 26138.4483 0.0000 26138.4483 26138.4483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00193966 DU 0 8.30091 DUDX -4124.08 -4124.08 12708.6 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 1516.4222 1784.5964 2985.5071 174.9916 -37.6581 -686.0150 0.0000 20391.3200 0.0000 26129.1641 0.0000 26129.1641 26129.1641 0.0000 LINE MINIMIZER BRACKET: DX 0.000475944 0.00146372 DU -0.983303 9.28421 DUDX -4124.08 -6.96302 12708.6 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 1516.3929 1784.6169 2985.5641 175.0434 -37.6579 -685.9329 0.0000 20391.2293 0.0000 26129.2557 0.0000 26129.2557 26129.2557 0.0000 LINE MINIMIZER BRACKET: DX 0.000475944 0.000146372 DU -0.983303 0.0916739 DUDX -4124.08 -6.96302 1260.62 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 1516.4177 1784.5976 2985.5078 174.9963 -37.6581 -686.0073 0.0000 20391.3109 0.0000 26129.1649 0.0000 26129.1649 26129.1649 0.0000 LINE MINIMIZER BRACKET: DX 0.000475944 1.46372e-05 DU -0.983303 0.000822615 DUDX -4124.08 -6.96302 119.763 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 1516.4217 1784.5965 2985.5071 174.9920 -37.6581 -686.0143 0.0000 20391.3191 0.0000 26129.1641 0.0000 26129.1641 26129.1641 0.0000 LINE MINIMIZER BRACKET: DX 0.000475944 1.46372e-06 DU -0.983303 1.06471e-05 DUDX -4124.08 -6.96302 5.7093 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 1516.4221 1784.5964 2985.5071 174.9917 -37.6581 -686.0148 0.0000 20391.3198 0.0000 26129.1641 0.0000 26129.1641 26129.1641 0.0000 LINE MINIMIZER BRACKET: DX 3.57937e-07 1.10578e-06 DU -5.27887e-06 1.59259e-05 DUDX -6.96302 -3.8641 5.7093 LINE MINIMIZER REDUCING GRADIENT FROM 7664.64 TO 7.66464 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 1521.1116 1782.4430 2988.3567 175.0751 -37.6421 -690.7915 0.0000 20390.9269 0.0000 26129.4798 0.0000 26129.4798 26129.4798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012944 DU 0 0.315697 DUDX -7664.64 -7664.64 8178.22 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 1518.1893 1783.2205 2985.5136 174.8917 -37.6509 -688.5141 0.0000 20391.1065 0.0000 26126.7567 0.0000 26126.7567 26126.7567 0.0000 LINE MINIMIZER BRACKET: DX 0.000627238 0.000667157 DU -2.40737 2.72307 DUDX -7664.64 -7.01967 8178.22 LINE MINIMIZER REDUCING GRADIENT FROM 12967.2 TO 12.9672 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 1518.6645 1781.6082 2987.1853 175.0231 -37.6462 -688.0448 0.0000 20390.5386 0.0000 26127.3287 0.0000 26127.3287 26127.3287 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000861706 DU 0 0.572047 DUDX -12967.2 -12967.2 14361.3 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 1517.9373 1782.1573 2984.5796 174.7927 -37.6492 -688.5361 0.0000 20390.8111 0.0000 26124.0928 0.0000 26124.0928 26124.0928 0.0000 LINE MINIMIZER BRACKET: DX 0.00040987 0.000451836 DU -2.66391 3.23595 DUDX -12967.2 -18.1147 14361.3 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 1517.9623 1782.0730 2984.6687 174.7997 -37.6490 -688.5116 0.0000 20390.7813 0.0000 26124.1244 0.0000 26124.1244 26124.1244 0.0000 LINE MINIMIZER BRACKET: DX 0.00040987 4.51836e-05 DU -2.66391 0.03157 DUDX -12967.2 -18.1147 1414.54 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 1517.9394 1782.1486 2984.5868 174.7932 -37.6492 -688.5338 0.0000 20390.8081 0.0000 26124.0930 0.0000 26124.0930 26124.0930 0.0000 LINE MINIMIZER BRACKET: DX 0.00040987 4.51836e-06 DU -2.66391 0.000252047 DUDX -12967.2 -18.1147 125.102 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 1517.9376 1782.1563 2984.5805 174.7928 -37.6492 -688.5358 0.0000 20390.8107 0.0000 26124.0928 0.0000 26124.0928 26124.0928 0.0000 LINE MINIMIZER BRACKET: DX 0.00040987 5.53798e-07 DU -2.66391 4.24508e-05 DUDX -12967.2 -18.1147 -0.561764 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 1517.9373 1782.1573 2984.5796 174.7927 -37.6492 -688.5361 0.0000 20390.8111 0.0000 26124.0928 0.0000 26124.0928 26124.0928 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 10503.1 TO 10.5031 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 1519.1302 1780.5300 2988.8291 174.5566 -37.6460 -689.0907 0.0000 20389.8478 0.0000 26126.1569 0.0000 26126.1569 26126.1569 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106012 DU 0 2.0641 DUDX -10503.1 -10503.1 14459.1 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 1517.9297 1781.1925 2984.3774 174.5272 -37.6484 -689.0202 0.0000 20390.3797 0.0000 26121.7380 0.0000 26121.7380 26121.7380 0.0000 LINE MINIMIZER BRACKET: DX 0.000447164 0.000612954 DU -2.3548 4.4189 DUDX -10503.1 -18.0955 14459.1 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 1517.9864 1781.0919 2984.5765 174.5096 -37.6482 -689.0585 0.0000 20390.3235 0.0000 26121.7811 0.0000 26121.7811 26121.7811 0.0000 LINE MINIMIZER BRACKET: DX 0.000447164 6.12954e-05 DU -2.3548 0.0431192 DUDX -10503.1 -18.0955 1423.84 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 1517.9347 1781.1821 2984.3949 174.5252 -37.6484 -689.0243 0.0000 20390.3741 0.0000 26121.7383 0.0000 26121.7383 26121.7383 0.0000 LINE MINIMIZER BRACKET: DX 0.000447164 6.12954e-06 DU -2.3548 0.000348977 DUDX -10503.1 -18.0955 126.043 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 1517.9303 1781.1913 2984.3795 174.5269 -37.6484 -689.0207 0.0000 20390.3791 0.0000 26121.7380 0.0000 26121.7380 26121.7380 0.0000 LINE MINIMIZER BRACKET: DX 0.000447164 7.39161e-07 DU -2.3548 5.99552e-05 DUDX -10503.1 -18.0955 -0.714486 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 1517.9297 1781.1925 2984.3774 174.5272 -37.6484 -689.0202 0.0000 20390.3797 0.0000 26121.7380 0.0000 26121.7380 26121.7380 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 13748.2 TO 13.7482 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 1518.7542 1780.6688 2987.1188 174.6702 -37.6596 -690.4058 0.0000 20388.6779 0.0000 26121.8245 0.0000 26121.8245 26121.8245 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000807606 DU 0 0.0865065 DUDX -13748.2 -13748.2 13998.4 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 1517.8582 1780.6374 2984.0840 174.4410 -37.6545 -689.8958 0.0000 20389.5096 0.0000 26118.9800 0.0000 26118.9800 26118.9800 0.0000 LINE MINIMIZER BRACKET: DX 0.000400681 0.000406925 DU -2.75799 2.8445 DUDX -13748.2 -9.22173 13998.4 LINE MINIMIZER REDUCING GRADIENT FROM 13747.9 TO 13.7479 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 1519.2546 1782.1830 2985.3924 175.5060 -37.6708 -692.1626 0.0000 20387.5984 0.0000 26120.1011 0.0000 26120.1011 26120.1011 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000805569 DU 0 1.1211 DUDX -13747.9 -13747.9 16616.3 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 1518.0602 1781.0156 2982.7215 174.7533 -37.6624 -691.0466 0.0000 20388.6158 0.0000 26116.4575 0.0000 26116.4575 26116.4575 0.0000 LINE MINIMIZER BRACKET: DX 0.000365759 0.00043981 DU -2.52252 3.64362 DUDX -13747.9 -24.8407 16616.3 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 1518.1328 1781.0973 2982.7767 174.8101 -37.6633 -691.1719 0.0000 20388.5112 0.0000 26116.4928 0.0000 26116.4928 26116.4928 0.0000 LINE MINIMIZER BRACKET: DX 0.000365759 4.3981e-05 DU -2.52252 0.0353605 DUDX -13747.9 -24.8407 1633.14 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 1518.0670 1781.0234 2982.7249 174.7588 -37.6625 -691.0593 0.0000 20388.6054 0.0000 26116.4578 0.0000 26116.4578 26116.4578 0.0000 LINE MINIMIZER BRACKET: DX 0.000365759 4.3981e-06 DU -2.52252 0.000311475 DUDX -13747.9 -24.8407 140.888 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 1518.0611 1781.0166 2982.7220 174.7540 -37.6625 -691.0483 0.0000 20388.6145 0.0000 26116.4575 0.0000 26116.4575 26116.4575 0.0000 LINE MINIMIZER BRACKET: DX 5.71037e-07 3.82706e-06 DU -1.60048e-05 0.00032748 DUDX -24.8407 -3.32375 140.888 LINE MINIMIZER REDUCING GRADIENT FROM 12037.3 TO 12.0373 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 1517.9071 1780.2447 2990.1818 174.5566 -37.6685 -691.5398 0.0000 20386.6108 0.0000 26120.2927 0.0000 26120.2927 26120.2927 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000921018 DU 0 3.83521 DUDX -12037.3 -12037.3 20356 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 1517.4604 1780.3936 2983.3026 174.4851 -37.6652 -691.4229 0.0000 20387.8451 0.0000 26114.3987 0.0000 26114.3987 26114.3987 0.0000 LINE MINIMIZER BRACKET: DX 0.000342149 0.00057887 DU -2.05879 5.894 DUDX -12037.3 2.91214 20356 LINE MINIMIZER REDUCING GRADIENT FROM 9003.36 TO 9.00336 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 1516.7655 1783.4925 2987.2225 174.0496 -37.6817 -690.2357 0.0000 20385.7467 0.0000 26119.3593 0.0000 26119.3593 26119.3593 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123965 DU 0 4.96061 DUDX -9003.36 -9003.36 17054.6 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 1516.4812 1781.0953 2982.6610 174.1350 -37.6715 -691.3326 0.0000 20387.0941 0.0000 26112.4626 0.0000 26112.4626 26112.4626 0.0000 LINE MINIMIZER BRACKET: DX 0.000429106 0.000810545 DU -1.93608 6.89669 DUDX -9003.36 -15.5371 17054.6 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 1516.3842 1781.2720 2982.7770 174.0925 -37.6726 -691.2780 0.0000 20386.9551 0.0000 26112.5303 0.0000 26112.5303 26112.5303 0.0000 LINE MINIMIZER BRACKET: DX 0.000429106 8.10545e-05 DU -1.93608 0.067718 DUDX -9003.36 -15.5371 1685.81 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 1516.4702 1781.1124 2982.6692 174.1304 -37.6716 -691.3276 0.0000 20387.0801 0.0000 26112.4631 0.0000 26112.4631 26112.4631 0.0000 LINE MINIMIZER BRACKET: DX 0.000429106 8.10545e-06 DU -1.93608 0.00050267 DUDX -9003.36 -15.5371 154.542 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 1516.4801 1781.0970 2982.6618 174.1345 -37.6715 -691.3321 0.0000 20387.0927 0.0000 26112.4626 0.0000 26112.4626 26112.4626 0.0000 LINE MINIMIZER BRACKET: DX 0.000429106 8.11925e-07 DU -1.93608 1.89819e-05 DUDX -9003.36 -15.5371 1.49932 LINE MINIMIZER REDUCING GRADIENT FROM 8330.21 TO 8.33021 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 1524.8101 1781.0783 2990.1852 175.0609 -37.6870 -697.8613 0.0000 20385.0427 0.0000 26120.6291 0.0000 26120.6291 26120.6291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013612 DU 0 8.16647 DUDX -8330.21 -8330.21 20321.3 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 1518.2064 1780.7181 2982.7241 174.2037 -37.6765 -693.8326 0.0000 20386.4721 0.0000 26110.8152 0.0000 26110.8152 26110.8152 0.0000 LINE MINIMIZER BRACKET: DX 0.000395649 0.000965548 DU -1.64739 9.81386 DUDX -8330.21 2.35365 20321.3 LINE MINIMIZER REDUCING GRADIENT FROM 8469.77 TO 8.46977 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 1517.0554 1782.5557 2985.0279 175.8686 -37.7106 -690.3960 0.0000 20383.9656 0.0000 26116.3665 0.0000 26116.3665 26116.3665 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013721 DU 0 5.55132 DUDX -8469.77 -8469.77 16587.1 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 1517.0832 1780.8896 2981.5688 174.5602 -37.6886 -693.1615 0.0000 20385.5950 0.0000 26108.8467 0.0000 26108.8467 26108.8467 0.0000 LINE MINIMIZER BRACKET: DX 0.000464274 0.000907826 DU -1.96848 7.5198 DUDX -8469.77 -7.79917 16587.1 LINE MINIMIZER REDUCING GRADIENT FROM 8513.83 TO 8.51383 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 1519.3663 1779.4658 2990.3923 174.4988 -37.6959 -691.2538 0.0000 20382.0597 0.0000 26116.8331 0.0000 26116.8331 26116.8331 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014202 DU 0 7.98639 DUDX -8513.83 -8513.83 19763.4 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 1517.0513 1779.9904 2981.9200 174.3078 -37.6914 -693.0503 0.0000 20384.4984 0.0000 26107.0263 0.0000 26107.0263 26107.0263 0.0000 LINE MINIMIZER BRACKET: DX 0.00042764 0.000992557 DU -1.82043 9.80683 DUDX -8513.83 -0.0359065 19763.4 LINE MINIMIZER REDUCING GRADIENT FROM 8452.03 TO 8.45203 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 1519.1870 1782.4732 2989.8040 175.4460 -37.6780 -691.1746 0.0000 20379.9040 0.0000 26117.9616 0.0000 26117.9616 26117.9616 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150858 DU 0 10.9353 DUDX -8452.03 -8452.03 22951.7 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 1516.8433 1780.1332 2981.3466 174.3340 -37.6884 -692.8847 0.0000 20383.2264 0.0000 26105.3105 0.0000 26105.3105 26105.3105 0.0000 LINE MINIMIZER BRACKET: DX 0.000406049 0.00110253 DU -1.71584 12.6511 DUDX -8452.03 0.407535 22951.7 LINE MINIMIZER REDUCING GRADIENT FROM 7641.87 TO 7.64187 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 1522.5920 1780.8965 2995.5059 175.2939 -37.6639 -693.5850 0.0000 20377.4281 0.0000 26120.4674 0.0000 26120.4674 26120.4674 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00180446 DU 0 15.1569 DUDX -7641.87 -7641.87 24380.3 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 1517.3790 1779.7322 2981.4078 174.2698 -37.6832 -693.2380 0.0000 20381.8051 0.0000 26103.6727 0.0000 26103.6727 26103.6727 0.0000 LINE MINIMIZER BRACKET: DX 0.000429804 0.00137466 DU -1.6378 16.7947 DUDX -7641.87 17.5951 24380.3 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 1517.3019 1779.7559 2981.3080 174.2680 -37.6837 -693.2078 0.0000 20381.9461 0.0000 26103.6883 0.0000 26103.6883 26103.6883 0.0000 LINE MINIMIZER BRACKET: DX 4.29804e-05 0.00137466 DU -0.0156672 16.7947 DUDX -747.535 17.5951 24380.3 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 1517.3710 1779.7344 2981.3969 174.2696 -37.6832 -693.2351 0.0000 20381.8191 0.0000 26103.6727 0.0000 26103.6727 26103.6727 0.0000 LINE MINIMIZER BRACKET: DX 4.29804e-06 0.00137466 DU -2.74538e-05 16.7947 DUDX -58.9097 17.5951 24380.3 LINE MINIMIZER REDUCING GRADIENT FROM 8333.58 TO 8.33358 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 1517.8431 1783.1729 2993.2140 176.0627 -37.6638 -688.7851 0.0000 20376.3507 0.0000 26120.1947 0.0000 26120.1947 26120.1947 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164717 DU 0 16.522 DUDX -8333.58 -8333.58 28394.7 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 1516.6641 1779.9333 2980.6593 174.3871 -37.6794 -692.3879 0.0000 20380.5393 0.0000 26102.1157 0.0000 26102.1157 26102.1157 0.0000 LINE MINIMIZER BRACKET: DX 0.000373741 0.00127343 DU -1.55697 18.0789 DUDX -8333.58 2.33521 28394.7 LINE MINIMIZER REDUCING GRADIENT FROM 8417.03 TO 8.41703 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 1517.1315 1781.2348 2993.4753 174.5028 -37.6619 -688.0992 0.0000 20375.6483 0.0000 26116.2317 0.0000 26116.2317 26116.2317 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156201 DU 0 14.1159 DUDX -8417.03 -8417.03 26395 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 1515.9591 1779.6848 2980.6866 174.1395 -37.6758 -691.5800 0.0000 20379.3210 0.0000 26100.5353 0.0000 26100.5353 26100.5353 0.0000 LINE MINIMIZER BRACKET: DX 0.000376632 0.00118538 DU -1.58044 15.6964 DUDX -8417.03 22.8501 26395 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 1516.0063 1779.6936 2980.5956 174.1563 -37.6761 -691.6671 0.0000 20379.4418 0.0000 26100.5503 0.0000 26100.5503 26100.5503 0.0000 LINE MINIMIZER BRACKET: DX 3.76632e-05 0.00118538 DU -0.0150358 15.6964 DUDX -820.468 22.8501 26395 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 1515.9636 1779.6855 2980.6766 174.1411 -37.6758 -691.5888 0.0000 20379.3331 0.0000 26100.5353 0.0000 26100.5353 26100.5353 0.0000 LINE MINIMIZER BRACKET: DX 3.76632e-06 0.00118538 DU -7.70342e-05 15.6964 DUDX -61.4731 22.8501 26395 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 1515.9603 1779.6850 2980.6839 174.1399 -37.6758 -691.5823 0.0000 20379.3242 0.0000 26100.5353 0.0000 26100.5353 26100.5353 0.0000 LINE MINIMIZER BRACKET: DX 9.93691e-07 0.00118538 DU -1.42693e-05 15.6964 DUDX 0.602768 22.8501 26395 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 1515.9591 1779.6848 2980.6866 174.1395 -37.6758 -691.5800 0.0000 20379.3210 0.0000 26100.5353 0.0000 26100.5353 26100.5353 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7765.18 TO 7.76518 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 1524.2039 1779.2343 2989.1897 175.3969 -37.6537 -693.8500 0.0000 20375.5216 0.0000 26112.0426 0.0000 26112.0426 26112.0426 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163069 DU 0 11.5074 DUDX -7765.18 -7765.18 21896.6 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 1517.3799 1779.0659 2980.1179 174.1883 -37.6706 -692.4937 0.0000 20378.2876 0.0000 26098.8753 0.0000 26098.8753 26098.8753 0.0000 LINE MINIMIZER BRACKET: DX 0.000427159 0.00120353 DU -1.65998 13.1673 DUDX -7765.18 -5.67758 21896.6 LINE MINIMIZER REDUCING GRADIENT FROM 8050.94 TO 8.05094 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 1517.0377 1777.1680 2987.1418 175.3976 -37.6460 -687.0731 0.0000 20374.7888 0.0000 26106.8149 0.0000 26106.8149 26106.8149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153124 DU 0 7.93962 DUDX -8050.94 -8050.94 18410.7 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 1516.5261 1777.9520 2979.8189 174.3162 -37.6637 -691.1325 0.0000 20377.1850 0.0000 26097.0020 0.0000 26097.0020 26097.0020 0.0000 LINE MINIMIZER BRACKET: DX 0.000465695 0.00106554 DU -1.87327 9.81289 DUDX -8050.94 4.00128 18410.7 LINE MINIMIZER REDUCING GRADIENT FROM 8762.25 TO 8.76225 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 1517.1667 1777.6859 2987.8015 172.8918 -37.6540 -685.7685 0.0000 20373.0217 0.0000 26105.1451 0.0000 26105.1451 26105.1451 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137555 DU 0 8.14304 DUDX -8762.25 -8762.25 20672.8 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 1516.0293 1777.3636 2979.6942 173.6544 -37.6614 -689.7878 0.0000 20375.9054 0.0000 26095.1978 0.0000 26095.1978 26095.1978 0.0000 LINE MINIMIZER BRACKET: DX 0.000410461 0.000965085 DU -1.80419 9.94723 DUDX -8762.25 -22.7013 20672.8 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 1515.9969 1777.2881 2979.9741 173.5280 -37.6608 -689.4404 0.0000 20375.6092 0.0000 26095.2951 0.0000 26095.2951 26095.2951 0.0000 LINE MINIMIZER BRACKET: DX 0.000410461 9.65085e-05 DU -1.80419 0.0972688 DUDX -8762.25 -22.7013 2037.39 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 1516.0246 1777.3550 2979.7169 173.6413 -37.6614 -689.7536 0.0000 20375.8757 0.0000 26095.1986 0.0000 26095.1986 26095.1986 0.0000 LINE MINIMIZER BRACKET: DX 0.000410461 9.65085e-06 DU -1.80419 0.00080107 DUDX -8762.25 -22.7013 183.219 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 1516.0288 1777.3627 2979.6966 173.6530 -37.6614 -689.7841 0.0000 20375.9022 0.0000 26095.1978 0.0000 26095.1978 26095.1978 0.0000 LINE MINIMIZER BRACKET: DX 1.0363e-06 8.61455e-06 DU -3.15116e-05 0.000832582 DUDX -22.7013 -0.590769 183.219 LINE MINIMIZER REDUCING GRADIENT FROM 7598.95 TO 7.59895 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 1519.9153 1777.2719 2987.1894 176.6575 -37.6556 -688.5810 0.0000 20370.5721 0.0000 26105.3695 0.0000 26105.3695 26105.3695 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156202 DU 0 10.1717 DUDX -7598.95 -7598.95 20610.7 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 1516.3296 1776.8645 2979.1035 174.2061 -37.6604 -689.6741 0.0000 20374.4319 0.0000 26093.6010 0.0000 26093.6010 26093.6010 0.0000 LINE MINIMIZER BRACKET: DX 0.00042059 0.00114143 DU -1.59676 11.7685 DUDX -7598.95 4.55022 20610.7 LINE MINIMIZER REDUCING GRADIENT FROM 7233.95 TO 7.23395 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 1522.9357 1781.0881 2989.8484 173.6087 -37.6494 -691.5437 0.0000 20367.6772 0.0000 26105.9651 0.0000 26105.9651 26105.9651 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162169 DU 0 12.3641 DUDX -7233.95 -7233.95 22481.7 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 1517.2445 1777.4277 2978.8848 173.7982 -37.6583 -690.2785 0.0000 20372.7546 0.0000 26092.1731 0.0000 26092.1731 26092.1731 0.0000 LINE MINIMIZER BRACKET: DX 0.000394772 0.00122691 DU -1.42792 13.792 DUDX -7233.95 -0.433161 22481.7 LINE MINIMIZER REDUCING GRADIENT FROM 7343.33 TO 7.34333 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 1518.6051 1780.7808 2987.0252 174.5784 -37.6630 -688.1057 0.0000 20365.3370 0.0000 26100.5578 0.0000 26100.5578 26100.5578 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158236 DU 0 8.38468 DUDX -7343.33 -7343.33 17914.3 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 1516.9301 1777.9019 2978.7734 173.7947 -37.6603 -689.8136 0.0000 20370.5623 0.0000 26090.4883 0.0000 26090.4883 26090.4883 0.0000 LINE MINIMIZER BRACKET: DX 0.000459564 0.00112279 DU -1.6848 10.0695 DUDX -7343.33 8.91519 17914.3 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 1516.9354 1777.8360 2978.6929 173.7866 -37.6602 -689.8661 0.0000 20370.7801 0.0000 26090.5048 0.0000 26090.5048 26090.5048 0.0000 LINE MINIMIZER BRACKET: DX 4.59564e-05 0.00112279 DU -0.0164452 10.0695 DUDX -725.654 8.91519 17914.3 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 1516.9303 1777.8951 2978.7644 173.7938 -37.6603 -689.8189 0.0000 20370.5840 0.0000 26090.4884 0.0000 26090.4884 26090.4884 0.0000 LINE MINIMIZER BRACKET: DX 4.59564e-06 0.00112279 DU -0.000100523 10.0695 DUDX -64.5355 8.91519 17914.3 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 1516.9301 1777.9009 2978.7720 173.7946 -37.6603 -689.8144 0.0000 20370.5655 0.0000 26090.4883 0.0000 26090.4883 26090.4883 0.0000 LINE MINIMIZER BRACKET: DX 6.65356e-07 0.00112279 DU -1.50861e-05 10.0695 DUDX -1.71887 8.91519 17914.3 LINE MINIMIZER REDUCING GRADIENT FROM 8200.6 TO 8.2006 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 1519.5602 1782.6944 2985.1736 175.4147 -37.6888 -688.8451 0.0000 20363.8150 0.0000 26100.1240 0.0000 26100.1240 26100.1240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014025 DU 0 9.63569 DUDX -8200.6 -8200.6 21954.4 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 1517.0263 1778.7512 2977.8126 174.0054 -37.6687 -689.6959 0.0000 20368.6916 0.0000 26088.9225 0.0000 26088.9225 26088.9225 0.0000 LINE MINIMIZER BRACKET: DX 0.000381572 0.00102093 DU -1.56581 11.2015 DUDX -8200.6 -4.34086 21954.4 LINE MINIMIZER REDUCING GRADIENT FROM 8018.94 TO 8.01894 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 1523.8304 1780.6322 2987.0533 173.6691 -37.6897 -692.9755 0.0000 20363.1596 0.0000 26097.6794 0.0000 26097.6794 26097.6794 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141857 DU 0 8.75688 DUDX -8018.94 -8018.94 20378 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 1518.2238 1778.7946 2978.0270 173.6785 -37.6753 -690.8238 0.0000 20367.0897 0.0000 26087.3146 0.0000 26087.3146 26087.3146 0.0000 LINE MINIMIZER BRACKET: DX 0.000400771 0.0010178 DU -1.60796 10.3648 DUDX -8018.94 -4.22357 20378 LINE MINIMIZER REDUCING GRADIENT FROM 7304.78 TO 7.30478 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 1515.6740 1780.5494 2985.5013 175.1150 -37.6815 -685.8804 0.0000 20362.8296 0.0000 26096.1074 0.0000 26096.1074 26096.1074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153957 DU 0 8.7928 DUDX -7304.78 -7304.78 18723.6 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 1516.8477 1778.8766 2977.6401 173.8486 -37.6777 -689.6530 0.0000 20365.8542 0.0000 26085.7366 0.0000 26085.7366 26085.7366 0.0000 LINE MINIMIZER BRACKET: DX 0.000432016 0.00110755 DU -1.578 10.3708 DUDX -7304.78 0.216485 18723.6 LINE MINIMIZER REDUCING GRADIENT FROM 8482.49 TO 8.48249 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 1515.1489 1779.6702 2986.7405 173.2621 -37.6653 -687.8817 0.0000 20362.4940 0.0000 26091.7687 0.0000 26091.7687 26091.7687 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128556 DU 0 6.03208 DUDX -8482.49 -8482.49 17847.7 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 1515.7573 1778.7271 2978.2318 173.4481 -37.6745 -689.2371 0.0000 20364.7299 0.0000 26083.9827 0.0000 26083.9827 26083.9827 0.0000 LINE MINIMIZER BRACKET: DX 0.000413853 0.000871707 DU -1.75384 7.78592 DUDX -8482.49 5.58591 17847.7 LINE MINIMIZER REDUCING GRADIENT FROM 9544.09 TO 9.54409 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 1518.7170 1781.2132 2980.2509 175.3939 -37.6679 -692.4708 0.0000 20362.1686 0.0000 26087.6049 0.0000 26087.6049 26087.6049 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011139 DU 0 3.62221 DUDX -9544.09 -9544.09 16092.3 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 1516.3202 1779.2259 2977.0150 173.9769 -37.6728 -690.5994 0.0000 20363.7306 0.0000 26081.9964 0.0000 26081.9964 26081.9964 0.0000 LINE MINIMIZER BRACKET: DX 0.000415411 0.000698487 DU -1.98632 5.60853 DUDX -9544.09 -14.0388 16092.3 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 1516.4778 1779.3597 2977.0403 174.0888 -37.6724 -690.8103 0.0000 20363.5676 0.0000 26082.0515 0.0000 26082.0515 26082.0515 0.0000 LINE MINIMIZER BRACKET: DX 0.000415411 6.98487e-05 DU -1.98632 0.0550651 DUDX -9544.09 -14.0388 1591.68 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 1516.3351 1779.2387 2977.0145 173.9878 -37.6727 -690.6207 0.0000 20363.7142 0.0000 26081.9968 0.0000 26081.9968 26081.9968 0.0000 LINE MINIMIZER BRACKET: DX 0.000415411 6.98487e-06 DU -1.98632 0.000415327 DUDX -9544.09 -14.0388 146.486 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 1516.3216 1779.2272 2977.0149 173.9780 -37.6728 -690.6015 0.0000 20363.7289 0.0000 26081.9963 0.0000 26081.9963 26081.9963 0.0000 LINE MINIMIZER BRACKET: DX 6.98487e-07 6.28638e-06 DU -7.0276e-05 0.000485603 DUDX -14.0388 2.01328 146.486 LINE MINIMIZER REDUCING GRADIENT FROM 8784.02 TO 8.78402 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 1517.6080 1778.7960 2984.7038 175.4118 -37.6752 -690.6520 0.0000 20361.2610 0.0000 26089.4533 0.0000 26089.4533 26089.4533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118292 DU 0 7.45695 DUDX -8784.02 -8784.02 21451.8 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 1516.1530 1778.7144 2976.8775 174.1950 -37.6742 -690.7569 0.0000 20362.9709 0.0000 26080.4796 0.0000 26080.4796 26080.4796 0.0000 LINE MINIMIZER BRACKET: DX 0.000344344 0.00083858 DU -1.51678 8.97373 DUDX -8784.02 -20.1493 21451.8 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 1516.1791 1778.6375 2977.1389 174.2727 -37.6744 -690.7774 0.0000 20362.7912 0.0000 26080.5676 0.0000 26080.5676 26080.5676 0.0000 LINE MINIMIZER BRACKET: DX 0.000344344 8.3858e-05 DU -1.51678 0.0880508 DUDX -8784.02 -20.1493 2118.94 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 1516.1544 1778.7059 2976.8984 174.2023 -37.6742 -690.7593 0.0000 20362.9528 0.0000 26080.4803 0.0000 26080.4803 26080.4803 0.0000 LINE MINIMIZER BRACKET: DX 0.000344344 8.3858e-06 DU -1.51678 0.000755026 DUDX -8784.02 -20.1493 193.676 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 1516.1531 1778.7135 2976.8795 174.1957 -37.6742 -690.7571 0.0000 20362.9690 0.0000 26080.4795 0.0000 26080.4795 26080.4795 0.0000 LINE MINIMIZER BRACKET: DX 8.3858e-07 7.54722e-06 DU -1.01177e-05 0.000765144 DUDX -20.1493 1.23234 193.676 LINE MINIMIZER REDUCING GRADIENT FROM 7240.46 TO 7.24046 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 1515.7466 1778.0201 2985.3461 172.3576 -37.6804 -687.7028 0.0000 20360.6414 0.0000 26086.7286 0.0000 26086.7286 26086.7286 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014001 DU 0 6.24903 DUDX -7240.46 -7240.46 16221.3 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 1515.4496 1778.1314 2977.3752 173.4253 -37.6768 -690.0058 0.0000 20362.2081 0.0000 26078.9070 0.0000 26078.9070 26078.9070 0.0000 LINE MINIMIZER BRACKET: DX 0.000433084 0.000967019 DU -1.57257 7.82159 DUDX -7240.46 -17.2183 16221.3 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 1515.3629 1778.0463 2977.7451 173.2779 -37.6773 -689.8146 0.0000 20362.0432 0.0000 26078.9835 0.0000 26078.9835 26078.9835 0.0000 LINE MINIMIZER BRACKET: DX 0.000433084 9.67019e-05 DU -1.57257 0.0765194 DUDX -7240.46 -17.2183 1599.45 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 1515.4398 1778.1221 2977.4079 173.4102 -37.6769 -689.9871 0.0000 20362.1915 0.0000 26078.9076 0.0000 26078.9076 26078.9076 0.0000 LINE MINIMIZER BRACKET: DX 0.000433084 9.67019e-06 DU -1.57257 0.000618033 DUDX -7240.46 -17.2183 144.385 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 1515.4486 1778.1304 2977.3786 173.4237 -37.6768 -690.0038 0.0000 20362.2063 0.0000 26078.9069 0.0000 26078.9069 26078.9069 0.0000 LINE MINIMIZER BRACKET: DX 1.02616e-06 8.64403e-06 DU -3.64391e-05 0.000654472 DUDX -17.2183 -0.0702577 144.385 LINE MINIMIZER REDUCING GRADIENT FROM 7400.2 TO 7.4002 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 1518.7184 1776.7204 2981.1212 174.4683 -37.6866 -689.8557 0.0000 20359.7077 0.0000 26083.1939 0.0000 26083.1939 26083.1939 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134127 DU 0 4.28694 DUDX -7400.2 -7400.2 13823.9 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 1515.9878 1777.2523 2976.8851 173.6102 -37.6810 -690.1738 0.0000 20361.2906 0.0000 26077.1713 0.0000 26077.1713 26077.1713 0.0000 LINE MINIMIZER BRACKET: DX 0.000468352 0.000872918 DU -1.73567 6.02261 DUDX -7400.2 -9.46384 13823.9 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 1516.1594 1777.1343 2977.0067 173.6661 -37.6817 -690.1793 0.0000 20361.1251 0.0000 26077.2307 0.0000 26077.2307 26077.2307 0.0000 LINE MINIMIZER BRACKET: DX 0.000468352 8.72918e-05 DU -1.73567 0.059405 DUDX -7400.2 -9.46384 1369.91 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 1516.0039 1777.2399 2976.8943 173.6155 -37.6810 -690.1747 0.0000 20361.2740 0.0000 26077.1718 0.0000 26077.1718 26077.1718 0.0000 LINE MINIMIZER BRACKET: DX 0.000468352 8.72918e-06 DU -1.73567 0.00051404 DUDX -7400.2 -9.46384 128.442 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 1515.9894 1777.2510 2976.8860 173.6107 -37.6810 -690.1739 0.0000 20361.2890 0.0000 26077.1712 0.0000 26077.1712 26077.1712 0.0000 LINE MINIMIZER BRACKET: DX 8.72918e-07 7.85627e-06 DU -2.22257e-05 0.000536265 DUDX -9.46384 4.3264 128.442 LINE MINIMIZER REDUCING GRADIENT FROM 7452.88 TO 7.45288 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 1522.6561 1777.6014 2982.2658 173.7076 -37.6742 -693.8992 0.0000 20358.5230 0.0000 26083.1806 0.0000 26083.1806 26083.1806 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130684 DU 0 6.0094 DUDX -7452.88 -7452.88 16704.7 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 1517.5605 1777.0098 2976.5320 173.4388 -37.6795 -691.5938 0.0000 20360.3935 0.0000 26075.6614 0.0000 26075.6614 26075.6614 0.0000 LINE MINIMIZER BRACKET: DX 0.000404095 0.000902746 DU -1.50989 7.51929 DUDX -7452.88 -16.1891 16704.7 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 1517.9711 1776.9986 2976.6992 173.4251 -37.6791 -691.8782 0.0000 20360.1984 0.0000 26075.7350 0.0000 26075.7350 26075.7350 0.0000 LINE MINIMIZER BRACKET: DX 0.000404095 9.02746e-05 DU -1.50989 0.0736956 DUDX -7452.88 -16.1891 1648.3 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 1517.6006 1777.0080 2976.5447 173.4370 -37.6795 -691.6227 0.0000 20360.3739 0.0000 26075.6620 0.0000 26075.6620 26075.6620 0.0000 LINE MINIMIZER BRACKET: DX 0.000404095 9.02746e-06 DU -1.50989 0.000629244 DUDX -7452.88 -16.1891 150.197 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 1517.5645 1777.0096 2976.5332 173.4386 -37.6795 -691.5967 0.0000 20360.3915 0.0000 26075.6613 0.0000 26075.6613 26075.6613 0.0000 LINE MINIMIZER BRACKET: DX 9.02746e-07 8.12472e-06 DU -2.96665e-05 0.00065891 DUDX -16.1891 0.449474 150.197 LINE MINIMIZER REDUCING GRADIENT FROM 6754.17 TO 6.75417 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 1516.0393 1777.7811 2980.8102 173.4128 -37.6851 -686.9130 0.0000 20357.0617 0.0000 26080.5069 0.0000 26080.5069 26080.5069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141769 DU 0 4.84556 DUDX -6754.17 -6754.17 13626 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 1516.4430 1776.8712 2976.2497 173.2606 -37.6821 -690.3188 0.0000 20359.2450 0.0000 26074.0685 0.0000 26074.0685 26074.0685 0.0000 LINE MINIMIZER BRACKET: DX 0.000470667 0.000947026 DU -1.59279 6.43835 DUDX -6754.17 -11.0605 13626 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 1516.2909 1776.8907 2976.3972 173.2451 -37.6825 -690.0287 0.0000 20359.0192 0.0000 26074.1319 0.0000 26074.1319 26074.1319 0.0000 LINE MINIMIZER BRACKET: DX 0.000470667 9.47026e-05 DU -1.59279 0.0633788 DUDX -6754.17 -11.0605 1348.08 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 1516.4267 1776.8724 2976.2614 173.2588 -37.6821 -690.2903 0.0000 20359.2224 0.0000 26074.0692 0.0000 26074.0692 26074.0692 0.0000 LINE MINIMIZER BRACKET: DX 0.000470667 9.47026e-06 DU -1.59279 0.000635699 DUDX -6754.17 -11.0605 124.814 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 1516.4413 1776.8713 2976.2508 173.2604 -37.6821 -690.3160 0.0000 20359.2427 0.0000 26074.0685 0.0000 26074.0685 26074.0685 0.0000 LINE MINIMIZER BRACKET: DX 0.000470667 9.47026e-07 DU -1.59279 3.12602e-06 DUDX -6754.17 -11.0605 2.52651 LINE MINIMIZER REDUCING GRADIENT FROM 6850.46 TO 6.85046 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 1521.5184 1777.5224 2985.0007 173.3779 -37.6997 -693.0771 0.0000 20356.3708 0.0000 26083.0134 0.0000 26083.0134 26083.0134 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137731 DU 0 8.94484 DUDX -6850.46 -6850.46 19856.4 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 1517.2182 1776.6870 2976.3703 173.0923 -37.6872 -691.2944 0.0000 20358.4707 0.0000 26072.8568 0.0000 26072.8568 26072.8568 0.0000 LINE MINIMIZER BRACKET: DX 0.000353515 0.0010238 DU -1.21171 10.1565 DUDX -6850.46 -3.99777 19856.4 LINE MINIMIZER REDUCING GRADIENT FROM 5920.33 TO 5.92033 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 1521.1806 1776.8558 2986.6938 173.7756 -37.7300 -694.7812 0.0000 20356.2528 0.0000 26082.2474 0.0000 26082.2474 26082.2474 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157278 DU 0 9.39056 DUDX -5920.33 -5920.33 17790.4 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 1517.6279 1776.3624 2976.7964 173.0678 -37.6984 -692.3383 0.0000 20357.8844 0.0000 26071.7022 0.0000 26071.7022 26071.7022 0.0000 LINE MINIMIZER BRACKET: DX 0.00039153 0.00118125 DU -1.15462 10.5452 DUDX -5920.33 19.6071 17790.4 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 1517.5697 1776.3840 2976.6894 173.0644 -37.6973 -692.2391 0.0000 20357.9421 0.0000 26071.7131 0.0000 26071.7131 26071.7131 0.0000 LINE MINIMIZER BRACKET: DX 3.9153e-05 0.00118125 DU -0.0108852 10.5452 DUDX -573.548 19.6071 17790.4 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 1517.6219 1776.3645 2976.7851 173.0674 -37.6983 -692.3285 0.0000 20357.8903 0.0000 26071.7024 0.0000 26071.7024 26071.7024 0.0000 LINE MINIMIZER BRACKET: DX 3.9153e-06 0.00118125 DU -0.000172117 10.5452 DUDX -39.6993 19.6071 17790.4 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 1517.6269 1776.3627 2976.7947 173.0677 -37.6984 -692.3368 0.0000 20357.8854 0.0000 26071.7023 0.0000 26071.7023 26071.7023 0.0000 LINE MINIMIZER BRACKET: DX 6.03831e-07 0.00118125 DU -9.60031e-05 10.5452 DUDX 10.4607 19.6071 17790.4 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 1517.6279 1776.3624 2976.7964 173.0678 -37.6984 -692.3383 0.0000 20357.8844 0.0000 26071.7022 0.0000 26071.7022 26071.7022 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6017.69 TO 6.01769 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 1516.9640 1778.7314 2982.3319 174.7314 -37.7492 -690.6790 0.0000 20356.5633 0.0000 26080.8939 0.0000 26080.8939 26080.8939 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152287 DU 0 9.19165 DUDX -6017.69 -6017.69 18054.6 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 1516.9287 1776.5856 2975.9959 173.2920 -37.7116 -692.0516 0.0000 20357.5215 0.0000 26070.5605 0.0000 26070.5605 26070.5605 0.0000 LINE MINIMIZER BRACKET: DX 0.000380146 0.00114272 DU -1.14172 10.3334 DUDX -6017.69 9.80754 18054.6 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 1516.9826 1776.5523 2976.0105 173.2638 -37.7103 -692.0841 0.0000 20357.5568 0.0000 26070.5716 0.0000 26070.5716 26070.5716 0.0000 LINE MINIMIZER BRACKET: DX 3.80146e-05 0.00114272 DU -0.0111286 10.3334 DUDX -592.696 9.80754 18054.6 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 1516.9339 1776.5822 2975.9967 173.2891 -37.7115 -692.0549 0.0000 20357.5250 0.0000 26070.5605 0.0000 26070.5605 26070.5605 0.0000 LINE MINIMIZER BRACKET: DX 3.80146e-06 0.00114272 DU -6.18795e-05 10.3334 DUDX -50.4394 9.80754 18054.6 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 1516.9297 1776.5850 2975.9961 173.2914 -37.7116 -692.0523 0.0000 20357.5222 0.0000 26070.5605 0.0000 26070.5605 26070.5605 0.0000 LINE MINIMIZER BRACKET: DX 7.14634e-07 0.00114272 DU -7.12469e-06 10.3334 DUDX -1.51801 9.80754 18054.6 LINE MINIMIZER REDUCING GRADIENT FROM 5975.87 TO 5.97587 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 1517.9263 1776.7068 2983.8300 172.9843 -37.7397 -692.5926 0.0000 20356.6954 0.0000 26077.8106 0.0000 26077.8106 26077.8106 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152213 DU 0 7.25009 DUDX -5975.87 -5975.87 15479.2 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 1516.6804 1776.2305 2976.2708 173.0138 -37.7200 -692.4343 0.0000 20357.2561 0.0000 26069.2973 0.0000 26069.2973 26069.2973 0.0000 LINE MINIMIZER BRACKET: DX 0.000423508 0.00109863 DU -1.26319 8.51328 DUDX -5975.87 8.24812 15479.2 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 1516.6871 1776.2525 2976.1770 173.0348 -37.7192 -692.4041 0.0000 20357.2815 0.0000 26069.3096 0.0000 26069.3096 26069.3096 0.0000 LINE MINIMIZER BRACKET: DX 4.23508e-05 0.00109863 DU -0.0123313 8.51328 DUDX -589.565 8.24812 15479.2 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 1516.6809 1776.2326 2976.2607 173.0158 -37.7199 -692.4313 0.0000 20357.2586 0.0000 26069.2974 0.0000 26069.2974 26069.2974 0.0000 LINE MINIMIZER BRACKET: DX 4.23508e-06 0.00109863 DU -8.69152e-05 8.51328 DUDX -51.5276 8.24812 15479.2 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 1516.6805 1776.2308 2976.2693 173.0140 -37.7200 -692.4338 0.0000 20357.2565 0.0000 26069.2973 0.0000 26069.2973 26069.2973 0.0000 LINE MINIMIZER BRACKET: DX 3.62801e-06 6.07064e-07 DU -9.36628e-05 6.7476e-06 DUDX -51.5276 -0.320029 8.24812 LINE MINIMIZER REDUCING GRADIENT FROM 5765.31 TO 5.76531 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 1519.7064 1778.0856 2980.9741 173.8919 -37.7368 -695.2968 0.0000 20356.4616 0.0000 26076.0859 0.0000 26076.0859 26076.0859 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156039 DU 0 6.78859 DUDX -5765.31 -5765.31 14488.7 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 1516.9312 1776.3496 2976.0144 173.0849 -37.7254 -693.6351 0.0000 20356.9943 0.0000 26068.0139 0.0000 26068.0139 26068.0139 0.0000 LINE MINIMIZER BRACKET: DX 0.000444655 0.00111574 DU -1.28344 8.07203 DUDX -5765.31 -6.34468 14488.7 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 1517.0705 1776.4307 2976.1497 173.1250 -37.7266 -693.8883 0.0000 20356.9328 0.0000 26068.0938 0.0000 26068.0938 26068.0938 0.0000 LINE MINIMIZER BRACKET: DX 0.000444655 0.000111574 DU -1.28344 0.0799242 DUDX -5765.31 -6.34468 1439.99 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 1516.9437 1776.3568 2976.0243 173.0885 -37.7255 -693.6613 0.0000 20356.9881 0.0000 26068.0146 0.0000 26068.0146 26068.0146 0.0000 LINE MINIMIZER BRACKET: DX 0.000444655 1.11574e-05 DU -1.28344 0.000703709 DUDX -5765.31 -6.34468 138.258 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 1516.9324 1776.3504 2976.0153 173.0852 -37.7254 -693.6377 0.0000 20356.9936 0.0000 26068.0138 0.0000 26068.0138 26068.0138 0.0000 LINE MINIMIZER BRACKET: DX 1.11574e-06 1.00416e-05 DU -5.96742e-05 0.000763383 DUDX -6.34468 8.11531 138.258 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 1516.9323 1776.3503 2976.0152 173.0852 -37.7254 -693.6375 0.0000 20356.9937 0.0000 26068.0138 0.0000 26068.0138 26068.0138 0.0000 LINE MINIMIZER BRACKET: DX 1.11574e-07 1.00416e-05 DU -1.62881e-05 0.000763383 DUDX 6.6693 8.11531 138.258 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 1516.9324 1776.3504 2976.0153 173.0852 -37.7254 -693.6377 0.0000 20356.9936 0.0000 26068.0138 0.0000 26068.0138 26068.0138 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5870.78 TO 5.87078 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 1521.7348 1774.9807 2985.4650 174.4591 -37.7142 -697.8037 0.0000 20356.0431 0.0000 26077.1648 0.0000 26077.1648 26077.1648 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151431 DU 0 9.15097 DUDX -5870.78 -5870.78 17973.5 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 1517.5669 1775.6641 2976.6573 173.2446 -37.7231 -695.2180 0.0000 20356.7258 0.0000 26066.9177 0.0000 26066.9177 26066.9177 0.0000 LINE MINIMIZER BRACKET: DX 0.000373106 0.00114121 DU -1.09614 10.2471 DUDX -5870.78 -4.4623 17973.5 LINE MINIMIZER REDUCING GRADIENT FROM 5023.46 TO 5.02346 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 1512.4013 1778.2641 2980.3161 174.1375 -37.7277 -688.5991 0.0000 20355.5150 0.0000 26074.3073 0.0000 26074.3073 26074.3073 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175291 DU 0 7.38964 DUDX -5023.46 -5023.46 13506.9 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 1515.5272 1775.9943 2976.1209 173.3224 -37.7250 -693.8843 0.0000 20356.3607 0.0000 26065.7163 0.0000 26065.7163 26065.7163 0.0000 LINE MINIMIZER BRACKET: DX 0.000476544 0.00127637 DU -1.20139 8.59103 DUDX -5023.46 -15.7175 13506.9 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 1515.0612 1776.1305 2976.1708 173.3641 -37.7254 -693.4686 0.0000 20356.2673 0.0000 26065.8000 0.0000 26065.8000 26065.8000 0.0000 LINE MINIMIZER BRACKET: DX 0.000476544 0.000127637 DU -1.20139 0.0837602 DUDX -5023.46 -15.7175 1328.99 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 1515.4791 1776.0070 2976.1222 173.3262 -37.7250 -693.8438 0.0000 20356.3513 0.0000 26065.7169 0.0000 26065.7169 26065.7169 0.0000 LINE MINIMIZER BRACKET: DX 0.000476544 1.27637e-05 DU -1.20139 0.000677106 DUDX -5023.46 -15.7175 118.685 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 1515.5217 1775.9957 2976.1210 173.3228 -37.7250 -693.8797 0.0000 20356.3596 0.0000 26065.7162 0.0000 26065.7162 26065.7162 0.0000 LINE MINIMIZER BRACKET: DX 1.45864e-06 1.1305e-05 DU -5.94003e-05 0.000736506 DUDX -15.7175 -0.358783 118.685 LINE MINIMIZER REDUCING GRADIENT FROM 5177.03 TO 5.17703 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 1523.6021 1775.8294 2984.2162 173.4717 -37.7290 -700.5788 0.0000 20355.4136 0.0000 26074.2251 0.0000 26074.2251 26074.2251 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168217 DU 0 8.50892 DUDX -5177.03 -5177.03 15269.7 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 1516.9813 1775.5813 2976.4442 173.1835 -37.7265 -695.9315 0.0000 20356.0852 0.0000 26064.6175 0.0000 26064.6175 26064.6175 0.0000 LINE MINIMIZER BRACKET: DX 0.00042542 0.00125675 DU -1.09873 9.60765 DUDX -5177.03 9.12504 15269.7 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 1516.8176 1775.6114 2976.3592 173.1920 -37.7264 -695.7373 0.0000 20356.1116 0.0000 26064.6282 0.0000 26064.6282 26064.6282 0.0000 LINE MINIMIZER BRACKET: DX 4.2542e-05 0.00125675 DU -0.0106951 9.60765 DUDX -508.869 9.12504 15269.7 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 1516.9647 1775.5842 2976.4352 173.1843 -37.7265 -695.9122 0.0000 20356.0878 0.0000 26064.6176 0.0000 26064.6176 26064.6176 0.0000 LINE MINIMIZER BRACKET: DX 4.2542e-06 0.00125675 DU -8.14079e-05 9.60765 DUDX -42.669 9.12504 15269.7 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 1516.9786 1775.5818 2976.4428 173.1836 -37.7265 -695.9284 0.0000 20356.0856 0.0000 26064.6175 0.0000 26064.6175 26064.6175 0.0000 LINE MINIMIZER BRACKET: DX 6.8681e-07 0.00125675 DU -9.51259e-06 9.60765 DUDX 0.763251 9.12504 15269.7 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 1516.9813 1775.5813 2976.4442 173.1835 -37.7265 -695.9315 0.0000 20356.0852 0.0000 26064.6175 0.0000 26064.6175 26064.6175 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5351.05 TO 5.35105 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 1518.6825 1778.4359 2982.2792 173.1868 -37.7335 -698.0987 0.0000 20355.4034 0.0000 26072.1555 0.0000 26072.1555 26072.1555 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161068 DU 0 7.53803 DUDX -5351.05 -5351.05 14735.8 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 1516.8773 1775.9826 2976.2294 173.0021 -37.7289 -696.7628 0.0000 20355.8668 0.0000 26063.4665 0.0000 26063.4665 26063.4665 0.0000 LINE MINIMIZER BRACKET: DX 0.000429608 0.00118108 DU -1.15101 8.68904 DUDX -5351.05 -6.29442 14735.8 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 1516.9196 1776.1390 2976.3960 172.9755 -37.7295 -696.9592 0.0000 20355.8114 0.0000 26063.5526 0.0000 26063.5526 26063.5526 0.0000 LINE MINIMIZER BRACKET: DX 0.000429608 0.000118108 DU -1.15101 0.0861166 DUDX -5351.05 -6.29442 1464.19 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 1516.8801 1775.9974 2976.2417 172.9990 -37.7290 -696.7831 0.0000 20355.8611 0.0000 26063.4672 0.0000 26063.4672 26063.4672 0.0000 LINE MINIMIZER BRACKET: DX 0.000429608 1.18108e-05 DU -1.15101 0.000774553 DUDX -5351.05 -6.29442 140.728 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 1516.8776 1775.9841 2976.2306 173.0018 -37.7289 -696.7648 0.0000 20355.8662 0.0000 26063.4664 0.0000 26063.4664 26063.4664 0.0000 LINE MINIMIZER BRACKET: DX 1.18108e-06 1.06297e-05 DU -2.05172e-05 0.00079507 DUDX -6.29442 8.40776 140.728 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 1516.8775 1775.9839 2976.2304 173.0018 -37.7289 -696.7645 0.0000 20355.8663 0.0000 26063.4664 0.0000 26063.4664 26063.4664 0.0000 LINE MINIMIZER BRACKET: DX 9.88477e-07 1.926e-07 DU -2.3984e-05 3.4668e-06 DUDX -6.29442 6.01023 8.40776 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 1516.8775 1775.9837 2976.2303 173.0018 -37.7289 -696.7643 0.0000 20355.8664 0.0000 26063.4665 0.0000 26063.4665 26063.4665 0.0000 LINE MINIMIZER BRACKET: DX 9.88477e-08 1.926e-07 DU -4.1107e-05 3.4668e-06 DUDX 4.77973 6.01023 8.40776 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 1516.8775 1775.9839 2976.2304 173.0018 -37.7289 -696.7645 0.0000 20355.8663 0.0000 26063.4664 0.0000 26063.4664 26063.4664 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5092.65 TO 5.09265 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 1517.3623 1774.0050 2983.2956 173.7109 -37.7206 -696.6558 0.0000 20355.4588 0.0000 26069.4562 0.0000 26069.4562 26069.4562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168219 DU 0 5.98977 DUDX -5092.65 -5092.65 12223.5 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 1516.4758 1775.0312 2976.6171 173.0329 -37.7271 -696.9323 0.0000 20355.7080 0.0000 26062.2057 0.0000 26062.2057 26062.2057 0.0000 LINE MINIMIZER BRACKET: DX 0.000495001 0.00118719 DU -1.26077 7.25054 DUDX -5092.65 -1.6085 12223.5 LINE MINIMIZER REDUCING GRADIENT FROM 5788.43 TO 5.78843 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 1520.2292 1775.3979 2983.5732 174.5733 -37.7091 -700.7796 0.0000 20355.5003 0.0000 26070.7852 0.0000 26070.7852 26070.7852 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00147722 DU 0 8.57953 DUDX -5788.43 -5788.43 17451.7 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 1517.0018 1774.7866 2976.2290 173.2327 -37.7231 -698.0126 0.0000 20355.6214 0.0000 26061.1357 0.0000 26061.1357 26061.1357 0.0000 LINE MINIMIZER BRACKET: DX 0.000368685 0.00110853 DU -1.06996 9.64949 DUDX -5788.43 -12.8165 17451.7 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 1517.2131 1774.7567 2976.3882 173.3168 -37.7218 -698.3220 0.0000 20355.5998 0.0000 26061.2307 0.0000 26061.2307 26061.2307 0.0000 LINE MINIMIZER BRACKET: DX 0.000368685 0.000110853 DU -1.06996 0.0950171 DUDX -5788.43 -12.8165 1726.95 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 1517.0219 1774.7827 2976.2391 173.2406 -37.7230 -698.0438 0.0000 20355.6191 0.0000 26061.1365 0.0000 26061.1365 26061.1365 0.0000 LINE MINIMIZER BRACKET: DX 0.000368685 1.10853e-05 DU -1.06996 0.000826674 DUDX -5788.43 -12.8165 161.102 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 1517.0038 1774.7862 2976.2299 173.2334 -37.7231 -698.0157 0.0000 20355.6211 0.0000 26061.1357 0.0000 26061.1357 26061.1357 0.0000 LINE MINIMIZER BRACKET: DX 1.10853e-06 9.97681e-06 DU -1.82517e-05 0.000844926 DUDX -12.8165 4.57476 161.102 LINE MINIMIZER REDUCING GRADIENT FROM 6131.82 TO 6.13182 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 1520.9610 1773.9006 2984.5905 173.2569 -37.7057 -701.9803 0.0000 20355.2829 0.0000 26068.3058 0.0000 26068.3058 26068.3058 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139172 DU 0 7.17007 DUDX -6131.82 -6131.82 16431.5 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 1517.5528 1774.1870 2976.6427 173.0615 -37.7189 -699.2397 0.0000 20355.4910 0.0000 26059.9764 0.0000 26059.9764 26059.9764 0.0000 LINE MINIMIZER BRACKET: DX 0.000378145 0.00101358 DU -1.15934 8.32941 DUDX -6131.82 0.233024 16431.5 LINE MINIMIZER REDUCING GRADIENT FROM 5530.92 TO 5.53092 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 1517.1422 1773.7146 2984.2816 173.1366 -37.7146 -696.5617 0.0000 20355.1715 0.0000 26069.1702 0.0000 26069.1702 26069.1702 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00154679 DU 0 9.19389 DUDX -5530.92 -5530.92 17482.9 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 1516.8721 1773.7289 2976.5751 172.9031 -37.7184 -698.7974 0.0000 20355.3780 0.0000 26058.9414 0.0000 26058.9414 26058.9414 0.0000 LINE MINIMIZER BRACKET: DX 0.00037278 0.00117401 DU -1.03498 10.2289 DUDX -5530.92 -17.7618 17482.9 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 1516.7338 1773.6298 2976.8043 172.8764 -37.7182 -698.6317 0.0000 20355.3471 0.0000 26059.0415 0.0000 26059.0415 26059.0415 0.0000 LINE MINIMIZER BRACKET: DX 0.00037278 0.000117401 DU -1.03498 0.100083 DUDX -5530.92 -17.7618 1722.47 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 1516.8566 1773.7181 2976.5926 172.8999 -37.7184 -698.7814 0.0000 20355.3748 0.0000 26058.9422 0.0000 26058.9422 26058.9422 0.0000 LINE MINIMIZER BRACKET: DX 0.00037278 1.17401e-05 DU -1.03498 0.000870236 DUDX -5530.92 -17.7618 156.178 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 1516.8706 1773.7278 2976.5768 172.9027 -37.7184 -698.7958 0.0000 20355.3776 0.0000 26058.9414 0.0000 26058.9414 26058.9414 0.0000 LINE MINIMIZER BRACKET: DX 1.17401e-06 1.05661e-05 DU -6.44137e-06 0.000876678 DUDX -17.7618 -0.368665 156.178 LINE MINIMIZER REDUCING GRADIENT FROM 4745.85 TO 4.74585 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 1515.1898 1771.8065 2984.1196 174.2740 -37.7183 -695.6625 0.0000 20354.7857 0.0000 26066.7948 0.0000 26066.7948 26066.7948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179355 DU 0 7.85345 DUDX -4745.85 -4745.85 13531.7 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 1515.8702 1772.8900 2976.7361 173.0650 -37.7189 -698.1945 0.0000 20355.1850 0.0000 26057.8329 0.0000 26057.8329 26057.8329 0.0000 LINE MINIMIZER BRACKET: DX 0.000466429 0.00132712 DU -1.10846 8.96191 DUDX -4745.85 -6.85681 13531.7 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 1515.6576 1772.6949 2977.0129 173.1362 -37.7190 -697.9963 0.0000 20355.1351 0.0000 26057.9215 0.0000 26057.9215 26057.9215 0.0000 LINE MINIMIZER BRACKET: DX 0.000466429 0.000132712 DU -1.10846 0.0885635 DUDX -4745.85 -6.85681 1342.22 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 1515.8475 1772.8696 2976.7591 173.0717 -37.7190 -698.1752 0.0000 20355.1800 0.0000 26057.8337 0.0000 26057.8337 26057.8337 0.0000 LINE MINIMIZER BRACKET: DX 0.000466429 1.32712e-05 DU -1.10846 0.000829433 DUDX -4745.85 -6.85681 128.014 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 1515.8679 1772.8879 2976.7383 173.0657 -37.7189 -698.1926 0.0000 20355.1845 0.0000 26057.8329 0.0000 26057.8329 26057.8329 0.0000 LINE MINIMIZER BRACKET: DX 1.32712e-06 1.19441e-05 DU -4.79875e-05 0.000877421 DUDX -6.85681 6.63035 128.014 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 1515.8681 1772.8882 2976.7381 173.0656 -37.7189 -698.1927 0.0000 20355.1845 0.0000 26057.8329 0.0000 26057.8329 26057.8329 0.0000 LINE MINIMIZER BRACKET: DX 1.32712e-07 1.19441e-05 DU -1.00054e-05 0.000877421 DUDX 5.28159 6.63035 128.014 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 1515.8679 1772.8879 2976.7383 173.0657 -37.7189 -698.1926 0.0000 20355.1845 0.0000 26057.8329 0.0000 26057.8329 26057.8329 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5748.29 TO 5.74829 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 1522.7532 1770.4820 2980.7883 174.3128 -37.7148 -703.9281 0.0000 20354.6275 0.0000 26061.3210 0.0000 26061.3210 26061.3210 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146098 DU 0 3.48815 DUDX -5748.29 -5748.29 10565.6 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 1517.7782 1771.6870 2976.7783 173.3534 -37.7182 -700.4761 0.0000 20354.9429 0.0000 26056.3456 0.0000 26056.3456 26056.3456 0.0000 LINE MINIMIZER BRACKET: DX 0.000516119 0.000944858 DU -1.48729 4.97544 DUDX -5748.29 -12.0228 10565.6 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 1518.1895 1771.5086 2976.9497 173.4242 -37.7179 -700.8639 0.0000 20354.9041 0.0000 26056.3942 0.0000 26056.3942 26056.3942 0.0000 LINE MINIMIZER BRACKET: DX 0.000516119 9.44858e-05 DU -1.48729 0.0486732 DUDX -5748.29 -12.0228 1040.19 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 1517.8185 1771.6686 2976.7931 173.3602 -37.7181 -700.5153 0.0000 20354.9390 0.0000 26056.3460 0.0000 26056.3460 26056.3460 0.0000 LINE MINIMIZER BRACKET: DX 0.000516119 9.44858e-06 DU -1.48729 0.000437807 DUDX -5748.29 -12.0228 93.1557 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 1517.7824 1771.6851 2976.7798 173.3541 -37.7182 -700.4801 0.0000 20354.9425 0.0000 26056.3456 0.0000 26056.3456 26056.3456 0.0000 LINE MINIMIZER BRACKET: DX 0.000516119 9.73281e-07 DU -1.48729 1.63906e-05 DUDX -5748.29 -12.0228 -1.18898 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 1517.7782 1771.6870 2976.7783 173.3534 -37.7182 -700.4761 0.0000 20354.9429 0.0000 26056.3456 0.0000 26056.3456 26056.3456 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6596.24 TO 6.59624 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 1515.5348 1771.9680 2979.7804 173.6484 -37.7020 -698.5061 0.0000 20354.3081 0.0000 26059.0316 0.0000 26059.0316 26059.0316 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125988 DU 0 2.68601 DUDX -6596.24 -6596.24 10959.9 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 1516.5359 1771.4613 2976.5184 173.3105 -37.7127 -700.0053 0.0000 20354.6572 0.0000 26054.7653 0.0000 26054.7653 26054.7653 0.0000 LINE MINIMIZER BRACKET: DX 0.000476069 0.000783808 DU -1.58025 4.26626 DUDX -6596.24 -31.2888 10959.9 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 1516.3772 1771.4627 2976.6368 173.3214 -37.7118 -699.8963 0.0000 20354.6154 0.0000 26054.8055 0.0000 26054.8055 26054.8055 0.0000 LINE MINIMIZER BRACKET: DX 0.000476069 7.83808e-05 DU -1.58025 0.0401682 DUDX -6596.24 -31.2888 1056.74 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 1516.5195 1771.4610 2976.5282 173.3114 -37.7126 -699.9948 0.0000 20354.6530 0.0000 26054.7655 0.0000 26054.7655 26054.7655 0.0000 LINE MINIMIZER BRACKET: DX 0.000476069 7.83808e-06 DU -1.58025 0.000205607 DUDX -6596.24 -31.2888 77.414 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 1516.5314 1771.4612 2976.5211 173.3108 -37.7127 -700.0025 0.0000 20354.6559 0.0000 26054.7652 0.0000 26054.7652 26054.7652 0.0000 LINE MINIMIZER BRACKET: DX 2.13179e-06 5.70628e-06 DU -0.000108013 0.00031362 DUDX -31.2888 -1.72608 77.414 LINE MINIMIZER REDUCING GRADIENT FROM 6864.1 TO 6.8641 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 1516.9230 1771.7249 2980.1084 173.4382 -37.6870 -699.8242 0.0000 20353.8429 0.0000 26058.5262 0.0000 26058.5262 26058.5262 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119138 DU 0 3.761 DUDX -6864.1 -6864.1 13288.3 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 1516.1059 1771.2303 2976.4853 173.1986 -37.7045 -700.2948 0.0000 20354.3346 0.0000 26053.3554 0.0000 26053.3554 26053.3554 0.0000 LINE MINIMIZER BRACKET: DX 0.000408033 0.000783348 DU -1.40986 5.17087 DUDX -6864.1 -35.4019 13288.3 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 1516.0907 1771.2241 2976.6279 173.1956 -37.7029 -700.3092 0.0000 20354.2780 0.0000 26053.4043 0.0000 26053.4043 26053.4043 0.0000 LINE MINIMIZER BRACKET: DX 0.000408033 7.83348e-05 DU -1.40986 0.0489291 DUDX -6864.1 -35.4019 1283.67 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 1516.1034 1771.2291 2976.4974 173.1980 -37.7043 -700.2968 0.0000 20354.3289 0.0000 26053.3556 0.0000 26053.3556 26053.3556 0.0000 LINE MINIMIZER BRACKET: DX 0.000408033 7.83348e-06 DU -1.40986 0.000253287 DUDX -6864.1 -35.4019 96.3847 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 1516.1053 1771.2300 2976.4884 173.1984 -37.7045 -700.2953 0.0000 20354.3331 0.0000 26053.3553 0.0000 26053.3553 26053.3553 0.0000 LINE MINIMIZER BRACKET: DX 2.04707e-06 5.78641e-06 DU -1.43378e-05 0.000267625 DUDX -35.4019 -0.965473 96.3847 LINE MINIMIZER REDUCING GRADIENT FROM 5783.93 TO 5.78393 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 1516.0410 1772.2918 2981.1434 175.6027 -37.6883 -699.7466 0.0000 20353.2752 0.0000 26060.9191 0.0000 26060.9191 26060.9191 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138984 DU 0 7.56372 DUDX -5783.93 -5783.93 16746.1 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 1515.5779 1771.2233 2976.1639 173.6444 -37.7008 -700.6182 0.0000 20354.0246 0.0000 26052.3149 0.0000 26052.3149 26052.3149 0.0000 LINE MINIMIZER BRACKET: DX 0.000358039 0.0010318 DU -1.04041 8.60413 DUDX -5783.93 -23.5756 16746.1 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 1515.4913 1771.2573 2976.2656 173.7952 -37.6997 -700.6517 0.0000 20353.9402 0.0000 26052.3983 0.0000 26052.3983 26052.3983 0.0000 LINE MINIMIZER BRACKET: DX 0.000358039 0.00010318 DU -1.04041 0.0833893 DUDX -5783.93 -23.5756 1641.66 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 1515.5679 1771.2260 2976.1701 173.6590 -37.7007 -700.6228 0.0000 20354.0160 0.0000 26052.3155 0.0000 26052.3155 26052.3155 0.0000 LINE MINIMIZER BRACKET: DX 0.000358039 1.0318e-05 DU -1.04041 0.000519657 DUDX -5783.93 -23.5756 142.837 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 1515.5762 1771.2237 2976.1648 173.6467 -37.7008 -700.6190 0.0000 20354.0232 0.0000 26052.3149 0.0000 26052.3149 26052.3149 0.0000 LINE MINIMIZER BRACKET: DX 1.64495e-06 8.67307e-06 DU -5.92183e-05 0.000578875 DUDX -23.5756 2.95321 142.837 LINE MINIMIZER REDUCING GRADIENT FROM 4729.88 TO 4.72988 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 1517.8754 1772.3126 2981.8729 174.9461 -37.6903 -703.1784 0.0000 20352.8019 0.0000 26058.9402 0.0000 26058.9402 26058.9402 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166359 DU 0 6.6253 DUDX -4729.88 -4729.88 12768.2 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 1515.6739 1771.1975 2976.1749 173.8354 -37.6985 -701.5986 0.0000 20353.6560 0.0000 26051.2407 0.0000 26051.2407 26051.2407 0.0000 LINE MINIMIZER BRACKET: DX 0.000451573 0.00121202 DU -1.07419 7.69949 DUDX -4729.88 -22.6313 12768.2 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 1515.7666 1771.2312 2976.3714 173.9069 -37.6978 -701.8255 0.0000 20353.5620 0.0000 26051.3149 0.0000 26051.3149 26051.3149 0.0000 LINE MINIMIZER BRACKET: DX 0.000451573 0.000121202 DU -1.07419 0.0741688 DUDX -4729.88 -22.6313 1245.87 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 1515.6819 1771.2001 2976.1909 173.8421 -37.6984 -701.6220 0.0000 20353.6465 0.0000 26051.2412 0.0000 26051.2412 26051.2412 0.0000 LINE MINIMIZER BRACKET: DX 0.000451573 1.21202e-05 DU -1.07419 0.000475041 DUDX -4729.88 -22.6313 104.119 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 1515.6754 1771.1980 2976.1778 173.8366 -37.6985 -701.6029 0.0000 20353.6543 0.0000 26051.2407 0.0000 26051.2407 26051.2407 0.0000 LINE MINIMIZER BRACKET: DX 0.000451573 2.2183e-06 DU -1.07419 1.51371e-05 DUDX -4729.88 -22.6313 0.565796 LINE MINIMIZER REDUCING GRADIENT FROM 5720.94 TO 5.72094 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 1512.3818 1772.3113 2981.6525 174.1376 -37.6850 -698.3533 0.0000 20352.6484 0.0000 26057.0931 0.0000 26057.0931 26057.0931 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013528 DU 0 5.85245 DUDX -5720.94 -5720.94 14477.8 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 1514.2580 1771.1919 2976.1095 173.7612 -37.6952 -700.8262 0.0000 20353.3319 0.0000 26050.1311 0.0000 26050.1311 26050.1311 0.0000 LINE MINIMIZER BRACKET: DX 0.000385149 0.00096765 DU -1.1096 6.96205 DUDX -5720.94 -32.8527 14477.8 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 1513.9617 1771.2307 2976.2942 173.7624 -37.6943 -700.6127 0.0000 20353.2555 0.0000 26050.1975 0.0000 26050.1975 26050.1975 0.0000 LINE MINIMIZER BRACKET: DX 0.000385149 9.6765e-05 DU -1.1096 0.0664015 DUDX -5720.94 -32.8527 1403.5 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 1514.2273 1771.1950 2976.1243 173.7610 -37.6951 -700.8052 0.0000 20353.3242 0.0000 26050.1315 0.0000 26050.1315 26050.1315 0.0000 LINE MINIMIZER BRACKET: DX 0.000385149 9.6765e-06 DU -1.1096 0.000425595 DUDX -5720.94 -32.8527 110.642 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 1514.2515 1771.1925 2976.1126 173.7611 -37.6952 -700.8217 0.0000 20353.3302 0.0000 26050.1311 0.0000 26050.1311 26050.1311 0.0000 LINE MINIMIZER BRACKET: DX 2.06871e-06 7.60779e-06 DU -2.10268e-05 0.000446622 DUDX -32.8527 -2.17792 110.642 LINE MINIMIZER REDUCING GRADIENT FROM 5115.43 TO 5.11543 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 1514.3522 1772.5128 2979.3850 174.7654 -37.6774 -700.5477 0.0000 20353.1227 0.0000 26055.9130 0.0000 26055.9130 26055.9130 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142882 DU 0 5.78192 DUDX -5115.43 -5115.43 13285.5 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 1513.8663 1771.2781 2975.4066 173.8713 -37.6907 -700.8682 0.0000 20353.2408 0.0000 26049.1042 0.0000 26049.1042 26049.1042 0.0000 LINE MINIMIZER BRACKET: DX 0.000398874 0.00102994 DU -1.02686 6.80878 DUDX -5115.43 -26.9576 13285.5 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 1513.8187 1771.3357 2975.4266 173.9212 -37.6895 -700.8649 0.0000 20353.2217 0.0000 26049.1695 0.0000 26049.1695 26049.1695 0.0000 LINE MINIMIZER BRACKET: DX 0.000398874 0.000102994 DU -1.02686 0.0652486 DUDX -5115.43 -26.9576 1293.24 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 1513.8606 1771.2832 2975.4049 173.8759 -37.6906 -700.8682 0.0000 20353.2389 0.0000 26049.1047 0.0000 26049.1047 26049.1047 0.0000 LINE MINIMIZER BRACKET: DX 0.000398874 1.02994e-05 DU -1.02686 0.000458839 DUDX -5115.43 -26.9576 104.944 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 1513.8652 1771.2791 2975.4062 173.8721 -37.6907 -700.8682 0.0000 20353.2405 0.0000 26049.1042 0.0000 26049.1042 26049.1042 0.0000 LINE MINIMIZER BRACKET: DX 0.000398874 1.94139e-06 DU -1.02686 2.4928e-05 DUDX -5115.43 -26.9576 -2.09655 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 1513.8663 1771.2781 2975.4066 173.8713 -37.6907 -700.8682 0.0000 20353.2408 0.0000 26049.1042 0.0000 26049.1042 26049.1042 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5071.01 TO 5.07101 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 1519.1538 1769.1561 2979.7919 174.9664 -37.6821 -705.2547 0.0000 20353.8042 0.0000 26053.9356 0.0000 26053.9356 26053.9356 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001349 DU 0 4.8314 DUDX -5071.01 -5071.01 12243.8 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 1514.9675 1770.3988 2975.3715 174.0575 -37.6886 -702.3836 0.0000 20353.3769 0.0000 26048.1000 0.0000 26048.1000 26048.1000 0.0000 LINE MINIMIZER BRACKET: DX 0.000395307 0.00095369 DU -1.0042 5.83559 DUDX -5071.01 -7.2775 12243.8 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 1515.2886 1770.2185 2975.5267 174.1192 -37.6880 -702.7207 0.0000 20353.4134 0.0000 26048.1577 0.0000 26048.1577 26048.1577 0.0000 LINE MINIMIZER BRACKET: DX 0.000395307 9.5369e-05 DU -1.0042 0.0576791 DUDX -5071.01 -7.2775 1216.56 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 1514.9986 1770.3802 2975.3842 174.0634 -37.6885 -702.4179 0.0000 20353.3805 0.0000 26048.1005 0.0000 26048.1005 26048.1005 0.0000 LINE MINIMIZER BRACKET: DX 0.000395307 9.5369e-06 DU -1.0042 0.000506581 DUDX -5071.01 -7.2775 115.069 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 1514.9706 1770.3970 2975.3728 174.0581 -37.6886 -702.3871 0.0000 20353.3773 0.0000 26048.1000 0.0000 26048.1000 26048.1000 0.0000 LINE MINIMIZER BRACKET: DX 9.5369e-07 8.58321e-06 DU -9.98591e-06 0.000516567 DUDX -7.2775 4.95685 115.069 LINE MINIMIZER REDUCING GRADIENT FROM 5213.45 TO 5.21345 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 1512.2503 1769.3861 2977.4504 174.9044 -37.6986 -698.9404 0.0000 20354.2884 0.0000 26051.6405 0.0000 26051.6405 26051.6405 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125812 DU 0 3.54047 DUDX -5213.45 -5213.45 10876.2 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 1513.7071 1769.8313 2974.8442 174.2119 -37.6923 -701.5155 0.0000 20353.6440 0.0000 26047.0308 0.0000 26047.0308 26047.0308 0.0000 LINE MINIMIZER BRACKET: DX 0.000408538 0.000849578 DU -1.06926 4.60974 DUDX -5213.45 -12.8674 10876.2 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 1513.4901 1769.7423 2974.8794 174.2585 -37.6930 -701.3045 0.0000 20353.7031 0.0000 26047.0759 0.0000 26047.0759 26047.0759 0.0000 LINE MINIMIZER BRACKET: DX 0.000408538 8.49578e-05 DU -1.06926 0.0451611 DUDX -5213.45 -12.8674 1073.11 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 1513.6847 1769.8220 2974.8454 174.2163 -37.6924 -701.4948 0.0000 20353.6500 0.0000 26047.0312 0.0000 26047.0312 26047.0312 0.0000 LINE MINIMIZER BRACKET: DX 0.000408538 8.49578e-06 DU -1.06926 0.000474356 DUDX -5213.45 -12.8674 95.708 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 1513.7049 1769.8304 2974.8443 174.2123 -37.6923 -701.5134 0.0000 20353.6446 0.0000 26047.0308 0.0000 26047.0308 26047.0308 0.0000 LINE MINIMIZER BRACKET: DX 0.000408538 8.49578e-07 DU -1.06926 3.51745e-06 DUDX -5213.45 -12.8674 -2.00973 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 1513.7071 1769.8313 2974.8442 174.2119 -37.6923 -701.5155 0.0000 20353.6440 0.0000 26047.0308 0.0000 26047.0308 26047.0308 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5455.21 TO 5.45521 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 1512.9406 1766.2118 2979.5599 174.4065 -37.6935 -700.2447 0.0000 20354.3683 0.0000 26049.5489 0.0000 26049.5489 26049.5489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118218 DU 0 2.51813 DUDX -5455.21 -5455.21 9724.67 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 1513.0608 1768.2727 2975.4110 174.1581 -37.6932 -701.2134 0.0000 20353.8750 0.0000 26045.8710 0.0000 26045.8710 26045.8710 0.0000 LINE MINIMIZER BRACKET: DX 0.000425104 0.000757079 DU -1.15974 3.67786 DUDX -5455.21 -1.97356 9724.67 LINE MINIMIZER REDUCING GRADIENT FROM 5507.24 TO 5.50724 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 1515.6827 1767.2304 2976.2982 175.2279 -37.6972 -703.4601 0.0000 20354.4990 0.0000 26047.7809 0.0000 26047.7809 26047.7809 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115001 DU 0 1.90991 DUDX -5507.24 -5507.24 8852.2 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 1513.7408 1767.6349 2974.6072 174.4595 -37.6952 -702.1795 0.0000 20354.0853 0.0000 26044.6530 0.0000 26044.6530 26044.6530 0.0000 LINE MINIMIZER BRACKET: DX 0.000441782 0.000708231 DU -1.21801 3.12792 DUDX -5507.24 -6.18168 8852.2 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 1513.8875 1767.5601 2974.6112 174.5205 -37.6955 -702.3225 0.0000 20354.1225 0.0000 26044.6839 0.0000 26044.6839 26044.6839 0.0000 LINE MINIMIZER BRACKET: DX 0.000441782 7.08231e-05 DU -1.21801 0.0308971 DUDX -5507.24 -6.18168 876.586 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 1513.7550 1767.6270 2974.6059 174.4655 -37.6952 -702.1939 0.0000 20354.0891 0.0000 26044.6533 0.0000 26044.6533 26044.6533 0.0000 LINE MINIMIZER BRACKET: DX 0.000441782 7.08231e-06 DU -1.21801 0.000321673 DUDX -5507.24 -6.18168 82.0752 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 1513.7422 1767.6341 2974.6070 174.4601 -37.6952 -702.1809 0.0000 20354.0858 0.0000 26044.6531 0.0000 26044.6531 26044.6531 0.0000 LINE MINIMIZER BRACKET: DX 0.000441782 7.08231e-07 DU -1.21801 7.20767e-05 DUDX -5507.24 -6.18168 2.64368 LINE MINIMIZER REDUCING GRADIENT FROM 5618.79 TO 5.61879 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 1515.4657 1765.9964 2976.8685 174.8647 -37.7072 -702.8753 0.0000 20354.5992 0.0000 26047.2120 0.0000 26047.2120 26047.2120 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113422 DU 0 2.55887 DUDX -5618.79 -5618.79 10176 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 1514.0157 1766.8187 2974.1606 174.4971 -37.6999 -702.5189 0.0000 20354.2396 0.0000 26043.5128 0.0000 26043.5128 26043.5128 0.0000 LINE MINIMIZER BRACKET: DX 0.000404639 0.000729582 DU -1.14026 3.69913 DUDX -5618.79 -13.5064 10176 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 1514.1050 1766.6989 2974.2278 174.5164 -37.7007 -702.5693 0.0000 20354.2708 0.0000 26043.5488 0.0000 26043.5488 26043.5488 0.0000 LINE MINIMIZER BRACKET: DX 0.000404639 7.29582e-05 DU -1.14026 0.0359934 DUDX -5618.79 -13.5064 999.867 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 1514.0241 1766.8063 2974.1653 174.4988 -37.7000 -702.5240 0.0000 20354.2427 0.0000 26043.5131 0.0000 26043.5131 26043.5131 0.0000 LINE MINIMIZER BRACKET: DX 0.000404639 7.29582e-06 DU -1.14026 0.000304516 DUDX -5618.79 -13.5064 87.7858 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 1514.0167 1766.8171 2974.1611 174.4973 -37.7000 -702.5195 0.0000 20354.2400 0.0000 26043.5128 0.0000 26043.5128 26043.5128 0.0000 LINE MINIMIZER BRACKET: DX 8.91849e-07 6.40397e-06 DU -3.39556e-05 0.000338471 DUDX -13.5064 -1.12493 87.7858 LINE MINIMIZER REDUCING GRADIENT FROM 5456.61 TO 5.45661 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 1514.4115 1763.3863 2977.5631 174.6477 -37.7223 -701.1501 0.0000 20354.9695 0.0000 26046.1057 0.0000 26046.1057 26046.1057 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113731 DU 0 2.59291 DUDX -5456.61 -5456.61 10037.9 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 1513.8198 1765.3662 2974.2245 174.4410 -37.7083 -702.1955 0.0000 20354.4695 0.0000 26042.4172 0.0000 26042.4172 26042.4172 0.0000 LINE MINIMIZER BRACKET: DX 0.000401077 0.000736231 DU -1.09556 3.68848 DUDX -5456.61 -5.79367 10037.9 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 1513.8231 1765.1283 2974.3708 174.4435 -37.7097 -702.1174 0.0000 20354.5149 0.0000 26042.4536 0.0000 26042.4536 26042.4536 0.0000 LINE MINIMIZER BRACKET: DX 0.000401077 7.36231e-05 DU -1.09556 0.036423 DUDX -5456.61 -5.79367 995.67 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 1513.8196 1765.3420 2974.2372 174.4410 -37.7084 -702.1880 0.0000 20354.4740 0.0000 26042.4175 0.0000 26042.4175 26042.4175 0.0000 LINE MINIMIZER BRACKET: DX 0.000401077 7.36231e-06 DU -1.09556 0.000287623 DUDX -5456.61 -5.79367 94.334 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 1513.8198 1765.3638 2974.2257 174.4410 -37.7083 -702.1948 0.0000 20354.4700 0.0000 26042.4172 0.0000 26042.4172 26042.4172 0.0000 LINE MINIMIZER BRACKET: DX 7.36231e-07 6.62608e-06 DU -2.04583e-05 0.000308082 DUDX -5.79367 4.21889 94.334 LINE MINIMIZER REDUCING GRADIENT FROM 5365.4 TO 5.3654 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 1514.4559 1763.0163 2975.8926 174.1054 -37.7306 -701.8808 0.0000 20355.4517 0.0000 26043.3105 0.0000 26043.3105 26043.3105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108597 DU 0 0.89326 DUDX -5365.4 -5365.4 7025.79 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 1513.8006 1764.1437 2974.0982 174.2038 -37.7184 -702.2444 0.0000 20354.8696 0.0000 26041.1531 0.0000 26041.1531 26041.1531 0.0000 LINE MINIMIZER BRACKET: DX 0.000470806 0.00061516 DU -1.26406 2.15732 DUDX -5365.4 -3.91073 7025.79 LINE MINIMIZER REDUCING GRADIENT FROM 6131.74 TO 6.13174 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 1517.2759 1762.1470 2975.5630 174.8108 -37.7209 -706.1164 0.0000 20356.3158 0.0000 26042.2753 0.0000 26042.2753 26042.2753 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000909973 DU 0 1.12211 DUDX -6131.74 -6131.74 8612.48 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 1514.9706 1763.1132 2973.8421 174.3675 -37.7198 -704.0312 0.0000 20355.4486 0.0000 26039.9910 0.0000 26039.9910 26039.9910 0.0000 LINE MINIMIZER BRACKET: DX 0.000378806 0.000531166 DU -1.16216 2.28427 DUDX -6131.74 -3.66468 8612.48 LINE MINIMIZER REDUCING GRADIENT FROM 5121.25 TO 5.12125 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 1511.5011 1762.8775 2974.2883 174.4031 -37.7246 -701.3229 0.0000 20356.9707 0.0000 26040.9930 0.0000 26040.9930 26040.9930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104451 DU 0 1.00206 DUDX -5121.25 -5121.25 7065.22 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 1513.2195 1762.8188 2973.2143 174.2924 -37.7222 -703.0288 0.0000 20356.0687 0.0000 26038.8629 0.0000 26038.8629 26038.8629 0.0000 LINE MINIMIZER BRACKET: DX 0.000439859 0.000604655 DU -1.12811 2.13017 DUDX -5121.25 -6.38707 7065.22 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 1513.0116 1762.8005 2973.2208 174.2923 -37.7224 -702.8754 0.0000 20356.1563 0.0000 26038.8837 0.0000 26038.8837 26038.8837 0.0000 LINE MINIMIZER BRACKET: DX 0.000439859 6.04655e-05 DU -1.12811 0.0208714 DUDX -5121.25 -6.38707 697.892 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 1513.1983 1762.8167 2973.2140 174.2923 -37.7222 -703.0136 0.0000 20356.0775 0.0000 26038.8631 0.0000 26038.8631 26038.8631 0.0000 LINE MINIMIZER BRACKET: DX 0.000439859 6.04655e-06 DU -1.12811 0.000186439 DUDX -5121.25 -6.38707 64.0227 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 1513.2174 1762.8186 2973.2143 174.2924 -37.7222 -703.0272 0.0000 20356.0696 0.0000 26038.8629 0.0000 26038.8629 26038.8629 0.0000 LINE MINIMIZER BRACKET: DX 6.04655e-07 5.4419e-06 DU -6.404e-06 0.000192843 DUDX -6.38707 0.653687 64.0227 LINE MINIMIZER REDUCING GRADIENT FROM 4596.52 TO 4.59652 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 1513.8087 1762.5730 2975.0084 173.7317 -37.7287 -705.2332 0.0000 20357.4563 0.0000 26039.6163 0.0000 26039.6163 26039.6163 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112335 DU 0 0.753394 DUDX -4596.52 -4596.52 5949.27 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 1513.2190 1762.5210 2973.2034 173.9650 -37.7253 -704.1023 0.0000 20356.6545 0.0000 26037.7354 0.0000 26037.7354 26037.7354 0.0000 LINE MINIMIZER BRACKET: DX 0.000490155 0.00063319 DU -1.1275 1.8809 DUDX -4596.52 -3.7802 5949.27 LINE MINIMIZER REDUCING GRADIENT FROM 4939.9 TO 4.9399 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 1513.2192 1763.2374 2973.6905 174.9995 -37.7532 -706.5892 0.0000 20357.7559 0.0000 26038.5601 0.0000 26038.5601 26038.5601 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102319 DU 0 0.824774 DUDX -4939.9 -4939.9 6560.25 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 1512.9719 1762.6307 2972.6235 174.3257 -37.7376 -705.2732 0.0000 20357.1078 0.0000 26036.6488 0.0000 26036.6488 26036.6488 0.0000 LINE MINIMIZER BRACKET: DX 0.000439824 0.000583363 DU -1.08658 1.91136 DUDX -4939.9 -1.84379 6560.25 LINE MINIMIZER REDUCING GRADIENT FROM 4956.71 TO 4.95671 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 1511.5442 1761.5751 2974.9501 174.9539 -37.7588 -705.8581 0.0000 20358.2390 0.0000 26037.6455 0.0000 26037.6455 26037.6455 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100623 DU 0 0.996686 DUDX -4956.71 -4956.71 6948.07 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 1512.1122 1762.0007 2972.8200 174.5013 -37.7467 -705.6387 0.0000 20357.5603 0.0000 26035.6091 0.0000 26035.6091 26035.6091 0.0000 LINE MINIMIZER BRACKET: DX 0.000419319 0.000586908 DU -1.0397 2.03639 DUDX -4956.71 -2.48915 6948.07 LINE MINIMIZER REDUCING GRADIENT FROM 4221.48 TO 4.22148 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 1510.5634 1760.4844 2974.9083 175.2237 -37.7685 -705.4262 0.0000 20359.1397 0.0000 26037.1248 0.0000 26037.1248 26037.1248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117551 DU 0 1.51576 DUDX -4221.48 -4221.48 6800.91 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 1511.2370 1761.2399 2972.7721 174.6937 -37.7553 -705.6754 0.0000 20358.1472 0.0000 26034.6592 0.0000 26034.6592 26034.6592 0.0000 LINE MINIMIZER BRACKET: DX 0.000450234 0.00072528 DU -0.949912 2.46567 DUDX -4221.48 0.881767 6800.91 LINE MINIMIZER REDUCING GRADIENT FROM 4620.75 TO 4.62075 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 1513.7574 1760.5857 2973.9549 175.3173 -37.7792 -709.7919 0.0000 20360.4515 0.0000 26036.4957 0.0000 26036.4957 26036.4957 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107514 DU 0 1.83657 DUDX -4620.75 -4620.75 8045.44 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 1511.9002 1760.8165 2972.2807 174.8248 -37.7643 -707.2766 0.0000 20358.9707 0.0000 26033.7519 0.0000 26033.7519 26033.7519 0.0000 LINE MINIMIZER BRACKET: DX 0.000392479 0.000682664 DU -0.907249 2.74382 DUDX -4620.75 -1.99727 8045.44 LINE MINIMIZER REDUCING GRADIENT FROM 5121.65 TO 5.12165 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 1511.0900 1758.6843 2974.5530 175.5719 -37.7853 -709.0593 0.0000 20361.8897 0.0000 26034.9443 0.0000 26034.9443 26034.9443 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000976961 DU 0 1.19236 DUDX -5121.65 -5121.65 7569.55 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 1511.3465 1759.7770 2972.3002 175.0299 -37.7731 -708.0691 0.0000 20360.1300 0.0000 26032.7414 0.0000 26032.7414 26032.7414 0.0000 LINE MINIMIZER BRACKET: DX 0.000394477 0.000582484 DU -1.0105 2.20286 DUDX -5121.65 -1.66716 7569.55 LINE MINIMIZER REDUCING GRADIENT FROM 4968.68 TO 4.96868 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 1509.0366 1757.3748 2974.2197 175.7173 -37.7912 -707.6623 0.0000 20363.5137 0.0000 26034.4087 0.0000 26034.4087 26034.4087 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101937 DU 0 1.66732 DUDX -4968.68 -4968.68 8259.06 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 1510.2216 1758.6806 2972.0907 175.1871 -37.7802 -707.9959 0.0000 20361.3837 0.0000 26031.7875 0.0000 26031.7875 26031.7875 0.0000 LINE MINIMIZER BRACKET: DX 0.000383454 0.000635913 DU -0.953867 2.62118 DUDX -4968.68 -5.12773 8259.06 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 1510.0647 1758.5211 2972.1646 175.2250 -37.7813 -707.9745 0.0000 20361.5938 0.0000 26031.8134 0.0000 26031.8134 26031.8134 0.0000 LINE MINIMIZER BRACKET: DX 0.000383454 6.35913e-05 DU -0.953867 0.0258935 DUDX -4968.68 -5.12773 818.944 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 1510.2055 1758.6643 2972.0967 175.1907 -37.7803 -707.9938 0.0000 20361.4047 0.0000 26031.7878 0.0000 26031.7878 26031.7878 0.0000 LINE MINIMIZER BRACKET: DX 0.000383454 6.35913e-06 DU -0.953867 0.000292755 DUDX -4968.68 -5.12773 77.2617 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 1510.2200 1758.6789 2972.0912 175.1875 -37.7802 -707.9957 0.0000 20361.3858 0.0000 26031.7876 0.0000 26031.7876 26031.7876 0.0000 LINE MINIMIZER BRACKET: DX 0.000383454 6.35913e-07 DU -0.953867 1.02401e-05 DUDX -4968.68 -5.12773 3.11102 LINE MINIMIZER REDUCING GRADIENT FROM 4563.01 TO 4.56301 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 1512.4526 1754.8096 2975.9155 175.6801 -37.7940 -712.2534 0.0000 20364.9890 0.0000 26033.7994 0.0000 26033.7994 26033.7994 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112996 DU 0 2.01184 DUDX -4563.01 -4563.01 8134.83 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 1510.7514 1757.0886 2972.5572 175.2618 -37.7854 -709.6756 0.0000 20362.6619 0.0000 26030.8599 0.0000 26030.8599 26030.8599 0.0000 LINE MINIMIZER BRACKET: DX 0.000406405 0.000723557 DU -0.927705 2.93954 DUDX -4563.01 -2.43644 8134.83 LINE MINIMIZER REDUCING GRADIENT FROM 4333.63 TO 4.33363 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 1509.8025 1756.2561 2972.8417 177.0501 -37.8139 -710.9362 0.0000 20366.2383 0.0000 26033.4386 0.0000 26033.4386 26033.4386 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122085 DU 0 2.57878 DUDX -4333.63 -4333.63 8586.01 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 1510.0953 1756.5780 2971.7800 175.7619 -37.7954 -710.2952 0.0000 20363.8441 0.0000 26029.9687 0.0000 26029.9687 26029.9687 0.0000 LINE MINIMIZER BRACKET: DX 0.000410392 0.000810456 DU -0.891163 3.46994 DUDX -4333.63 -7.78017 8586.01 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 1510.0059 1756.5047 2971.7310 175.8728 -37.7973 -710.3942 0.0000 20364.0798 0.0000 26030.0027 0.0000 26030.0027 26030.0027 0.0000 LINE MINIMIZER BRACKET: DX 0.000410392 8.10456e-05 DU -0.891163 0.0339853 DUDX -4333.63 -7.78017 847.941 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 1510.0857 1756.5703 2971.7735 175.7728 -37.7955 -710.3054 0.0000 20363.8675 0.0000 26029.9689 0.0000 26029.9689 26029.9689 0.0000 LINE MINIMIZER BRACKET: DX 0.000410392 8.10456e-06 DU -0.891163 0.000209294 DUDX -4333.63 -7.78017 77.766 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 1510.0942 1756.5771 2971.7792 175.7632 -37.7954 -710.2964 0.0000 20363.8467 0.0000 26029.9686 0.0000 26029.9686 26029.9686 0.0000 LINE MINIMIZER BRACKET: DX 9.38193e-07 7.16637e-06 DU -6.07768e-05 0.000270071 DUDX -7.78017 2.12255 77.766 LINE MINIMIZER REDUCING GRADIENT FROM 3825.07 TO 3.82507 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 1510.0972 1752.7345 2975.8763 175.5004 -37.8152 -709.7592 0.0000 20366.7860 0.0000 26033.4199 0.0000 26033.4199 26033.4199 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137818 DU 0 3.45132 DUDX -3825.07 -3825.07 8846 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 1509.7764 1755.1952 2972.0795 175.5689 -37.8017 -710.3630 0.0000 20364.7162 0.0000 26029.1716 0.0000 26029.1716 26029.1716 0.0000 LINE MINIMIZER BRACKET: DX 0.000416444 0.000961733 DU -0.797024 4.24834 DUDX -3825.07 -2.51822 8846 LINE MINIMIZER REDUCING GRADIENT FROM 3925.05 TO 3.92505 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 1509.5387 1751.1091 2974.9419 175.6187 -37.8116 -708.8847 0.0000 20367.0610 0.0000 26031.5731 0.0000 26031.5731 26031.5731 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126733 DU 0 2.40149 DUDX -3925.05 -3925.05 7723.16 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 1509.3886 1753.6108 2972.2145 175.4864 -37.8054 -710.0524 0.0000 20365.4901 0.0000 26028.3327 0.0000 26028.3327 26028.3327 0.0000 LINE MINIMIZER BRACKET: DX 0.000427348 0.000839977 DU -0.838942 3.24044 DUDX -3925.05 -1.42098 7723.16 LINE MINIMIZER REDUCING GRADIENT FROM 4045.13 TO 4.04513 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 1512.6861 1750.6615 2973.6419 176.5888 -37.8134 -713.3131 0.0000 20367.1412 0.0000 26029.5929 0.0000 26029.5929 26029.5929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116458 DU 0 1.26029 DUDX -4045.13 -4045.13 6233.84 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 1510.4466 1752.2471 2971.9983 175.8383 -37.8089 -711.4458 0.0000 20366.1257 0.0000 26027.4014 0.0000 26027.4014 26027.4014 0.0000 LINE MINIMIZER BRACKET: DX 0.000459392 0.000705191 DU -0.931273 2.19156 DUDX -4045.13 -6.90184 6233.84 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 1510.6368 1752.0609 2972.0550 175.9019 -37.8094 -711.6474 0.0000 20366.2251 0.0000 26027.4228 0.0000 26027.4228 26027.4228 0.0000 LINE MINIMIZER BRACKET: DX 0.000459392 7.05191e-05 DU -0.931273 0.0214584 DUDX -4045.13 -6.90184 614.436 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 1510.4653 1752.2282 2972.0029 175.8446 -37.8089 -711.4661 0.0000 20366.1356 0.0000 26027.4016 0.0000 26027.4016 26027.4016 0.0000 LINE MINIMIZER BRACKET: DX 0.000459392 7.05191e-06 DU -0.931273 0.000167986 DUDX -4045.13 -6.90184 55.2106 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 1510.4487 1752.2450 2971.9988 175.8390 -37.8089 -711.4481 0.0000 20366.1268 0.0000 26027.4014 0.0000 26027.4014 26027.4014 0.0000 LINE MINIMIZER BRACKET: DX 0.000459392 7.92091e-07 DU -0.931273 7.81814e-06 DUDX -4045.13 -6.90184 0.0746061 LINE MINIMIZER REDUCING GRADIENT FROM 4271.94 TO 4.27194 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 1509.5814 1751.0979 2972.8073 176.5931 -37.8213 -711.1607 0.0000 20367.1716 0.0000 26028.2694 0.0000 26028.2694 26028.2694 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105166 DU 0 0.86798 DUDX -4271.94 -4271.94 5941.09 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 1509.8774 1751.5863 2971.5764 176.0764 -37.8144 -711.3935 0.0000 20366.5500 0.0000 26026.4586 0.0000 26026.4586 26026.4586 0.0000 LINE MINIMIZER BRACKET: DX 0.000440688 0.00061097 DU -0.942793 1.81077 DUDX -4271.94 -5.17164 5941.09 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 1509.8217 1751.5152 2971.6046 176.1183 -37.8151 -711.3785 0.0000 20366.6102 0.0000 26026.4763 0.0000 26026.4763 26026.4763 0.0000 LINE MINIMIZER BRACKET: DX 0.000440688 6.1097e-05 DU -0.942793 0.0177161 DUDX -4271.94 -5.17164 587.325 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 1509.8716 1751.5789 2971.5783 176.0805 -37.8145 -711.3920 0.0000 20366.5560 0.0000 26026.4587 0.0000 26026.4587 26026.4587 0.0000 LINE MINIMIZER BRACKET: DX 0.000440688 6.1097e-06 DU -0.942793 0.000132678 DUDX -4271.94 -5.17164 54.0646 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 1509.8768 1751.5855 2971.5766 176.0768 -37.8144 -711.3933 0.0000 20366.5506 0.0000 26026.4586 0.0000 26026.4586 26026.4586 0.0000 LINE MINIMIZER BRACKET: DX 0.000440688 6.1097e-07 DU -0.942793 1.97338e-05 DUDX -4271.94 -5.17164 0.75193 LINE MINIMIZER REDUCING GRADIENT FROM 4587.85 TO 4.58785 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 1509.2868 1749.9549 2973.4041 176.4954 -37.8293 -711.0605 0.0000 20367.1074 0.0000 26027.3588 0.0000 26027.3588 26027.3588 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000941589 DU 0 0.900184 DUDX -4587.85 -4587.85 6518.75 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 1509.4115 1750.7327 2971.6133 176.1763 -37.8209 -711.3164 0.0000 20366.7668 0.0000 26025.5634 0.0000 26025.5634 26025.5634 0.0000 LINE MINIMIZER BRACKET: DX 0.000389607 0.000551981 DU -0.895228 1.79541 DUDX -4587.85 -5.24324 6518.75 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 1509.3706 1750.6321 2971.7007 176.1988 -37.8218 -711.2986 0.0000 20366.7991 0.0000 26025.5811 0.0000 26025.5811 26025.5811 0.0000 LINE MINIMIZER BRACKET: DX 0.000389607 5.51981e-05 DU -0.895228 0.0176771 DUDX -4587.85 -5.24324 645.14 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 1509.4071 1750.7224 2971.6212 176.1785 -37.8210 -711.3147 0.0000 20366.7700 0.0000 26025.5635 0.0000 26025.5635 26025.5635 0.0000 LINE MINIMIZER BRACKET: DX 0.000389607 5.51981e-06 DU -0.895228 0.000107103 DUDX -4587.85 -5.24324 59.7804 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 1509.4110 1750.7316 2971.6142 176.1765 -37.8209 -711.3162 0.0000 20366.7671 0.0000 26025.5633 0.0000 26025.5633 26025.5633 0.0000 LINE MINIMIZER BRACKET: DX 5.87136e-07 4.93268e-06 DU -4.59178e-05 0.00015302 DUDX -5.24324 1.67294 59.7804 LINE MINIMIZER REDUCING GRADIENT FROM 4061.64 TO 4.06164 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 1510.9756 1749.4365 2973.2542 176.5308 -37.8346 -713.2219 0.0000 20367.1639 0.0000 26026.3045 0.0000 26026.3045 26026.3045 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102366 DU 0 0.741184 DUDX -4061.64 -4061.64 5519.83 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 1509.8782 1750.0155 2971.6375 176.2547 -37.8270 -712.2006 0.0000 20366.9223 0.0000 26024.6805 0.0000 26024.6805 26024.6805 0.0000 LINE MINIMIZER BRACKET: DX 0.000434395 0.00058927 DU -0.882834 1.62402 DUDX -4061.64 -2.54151 5519.83 LINE MINIMIZER REDUCING GRADIENT FROM 4255.5 TO 4.2555 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 1508.7553 1748.3494 2972.3856 176.7430 -37.8424 -710.7504 0.0000 20367.3130 0.0000 26024.9535 0.0000 26024.9535 26024.9535 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000948761 DU 0 0.272974 DUDX -4255.5 -4255.5 4848.37 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 1509.1587 1749.0927 2971.4308 176.4248 -37.8346 -711.6315 0.0000 20367.0924 0.0000 26023.7334 0.0000 26023.7334 26023.7334 0.0000 LINE MINIMIZER BRACKET: DX 0.000444339 0.000504422 DU -0.947101 1.22008 DUDX -4255.5 -4.69863 4848.37 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 1509.0985 1749.0038 2971.4694 176.4507 -37.8354 -711.5547 0.0000 20367.1131 0.0000 26023.7453 0.0000 26023.7453 26023.7453 0.0000 LINE MINIMIZER BRACKET: DX 0.000444339 5.04422e-05 DU -0.947101 0.0118985 DUDX -4255.5 -4.69863 478.968 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 1509.1525 1749.0836 2971.4341 176.4274 -37.8347 -711.6239 0.0000 20367.0945 0.0000 26023.7335 0.0000 26023.7335 26023.7335 0.0000 LINE MINIMIZER BRACKET: DX 0.000444339 5.04422e-06 DU -0.947101 8.50492e-05 DUDX -4255.5 -4.69863 43.6548 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 1509.1580 1749.0917 2971.4312 176.4251 -37.8346 -711.6306 0.0000 20367.0926 0.0000 26023.7334 0.0000 26023.7334 26023.7334 0.0000 LINE MINIMIZER BRACKET: DX 5.49668e-07 4.49456e-06 DU -2.5273e-05 0.000110322 DUDX -4.69863 0.570549 43.6548 LINE MINIMIZER REDUCING GRADIENT FROM 4614.01 TO 4.61401 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 1509.6870 1747.1847 2972.0027 177.1330 -37.8450 -711.7306 0.0000 20367.4841 0.0000 26023.9159 0.0000 26023.9159 26023.9159 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000855157 DU 0 0.182471 DUDX -4614.01 -4614.01 5047.53 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 1509.2352 1748.0424 2971.1747 176.7052 -37.8400 -711.7948 0.0000 20367.2675 0.0000 26022.7902 0.0000 26022.7902 26022.7902 0.0000 LINE MINIMIZER BRACKET: DX 0.000408679 0.000446478 DU -0.943141 1.12561 DUDX -4614.01 -1.71439 5047.53 LINE MINIMIZER REDUCING GRADIENT FROM 4402.72 TO 4.40272 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 1508.4266 1748.3204 2971.8872 176.2824 -37.8489 -711.8735 0.0000 20367.5257 0.0000 26022.7199 0.0000 26022.7199 26022.7199 0.0000 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 1509.0813 1749.6505 2976.4514 176.2921 -37.8549 -711.1789 0.0000 20367.8795 0.0000 26030.3209 0.0000 26030.3209 26030.3209 0.0000 LINE MINIMIZER BRACKET: DX 0.000880748 0.000880748 DU -0.0703445 7.60099 DUDX -4402.72 4253.58 13040.5 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 1508.6443 1748.0534 2971.0558 176.4357 -37.8449 -711.9295 0.0000 20367.3871 0.0000 26021.8020 0.0000 26021.8020 26021.8020 0.0000 LINE MINIMIZER BRACKET: DX 0.00044849 0.000432257 DU -0.988244 0.9179 DUDX -4402.72 -2.78352 4253.58 LINE MINIMIZER REDUCING GRADIENT FROM 4511.35 TO 4.51135 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 1509.0463 1748.6273 2971.7156 176.8810 -37.8558 -714.1638 0.0000 20367.5559 0.0000 26021.8064 0.0000 26021.8064 26021.8064 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000848425 DU 0 0.00442651 DUDX -4511.35 -4511.35 4529.92 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 1508.6882 1748.2185 2970.8607 176.6035 -37.8507 -713.1348 0.0000 20367.4602 0.0000 26020.8457 0.0000 26020.8457 26020.8457 0.0000 LINE MINIMIZER BRACKET: DX 0.000423722 0.000424703 DU -0.95631 0.960737 DUDX -4511.35 -2.05098 4529.92 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4777.66 TO 4.77766 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 1541.6708 1764.8103 3434.2779 213.1354 -37.9238 -657.8034 0.0000 20365.5543 0.0000 26623.7215 0.0000 26623.7215 26623.7215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00693674 DU 0 602.876 DUDX -4777.66 -4777.66 175225 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 1506.8683 1747.4995 2974.1245 176.7927 -37.8580 -710.5941 0.0000 20367.2423 0.0000 26024.0752 0.0000 26024.0752 26024.0752 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000693674 DU 0 3.22953 DUDX -4777.66 -4777.66 14078.6 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 1508.1203 1747.9874 2970.7405 176.5771 -37.8525 -712.5509 0.0000 20367.4044 0.0000 26020.4263 0.0000 26020.4263 26020.4263 0.0000 LINE MINIMIZER BRACKET: DX 0.000175661 0.000518013 DU -0.419434 3.64897 DUDX -4777.66 2.38752 14078.6 LINE MINIMIZER REDUCING GRADIENT FROM 2065.87 TO 2.06587 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 1551.5115 1756.7857 3024.0677 187.1508 -37.9091 -703.1905 0.0000 20365.6133 0.0000 26144.0293 0.0000 26144.0293 26144.0293 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00866624 DU 0 123.603 DUDX -2065.87 -2065.87 30513.9 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 1507.7485 1746.9218 2970.7952 177.0150 -37.8581 -711.7815 0.0000 20367.2153 0.0000 26020.0561 0.0000 26020.0561 26020.0561 0.0000 LINE MINIMIZER BRACKET: DX 0.000866624 0.00779961 DU -0.370115 123.973 DUDX -2065.87 1211.24 30513.9 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 1507.7638 1747.2655 2970.6372 176.8370 -37.8560 -712.0702 0.0000 20367.2850 0.0000 26019.8621 0.0000 26019.8621 26019.8621 0.0000 LINE MINIMIZER BRACKET: DX 0.000546268 0.000320356 DU -0.564154 0.194039 DUDX -2065.87 0.122132 1211.24 LINE MINIMIZER REDUCING GRADIENT FROM 2944.58 TO 2.94458 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 1522.3178 1753.2686 2996.6457 177.8396 -37.8582 -718.7809 0.0000 20365.9879 0.0000 26059.4205 0.0000 26059.4205 26059.4205 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00416824 DU 0 39.5584 DUDX -2944.58 -2944.58 21867.5 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 1508.2339 1747.0400 2970.9286 176.6662 -37.8563 -712.9993 0.0000 20367.1247 0.0000 26019.1380 0.0000 26019.1380 26019.1380 0.0000 LINE MINIMIZER BRACKET: DX 0.000493513 0.00367473 DU -0.724153 40.2826 DUDX -2944.58 9.35602 21867.5 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 1508.1717 1747.0513 2970.8656 176.6798 -37.8562 -712.9081 0.0000 20367.1406 0.0000 26019.1447 0.0000 26019.1447 26019.1447 0.0000 LINE MINIMIZER BRACKET: DX 4.93513e-05 0.00367473 DU -0.00678061 40.2826 DUDX -285.905 9.35602 21867.5 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 1508.2275 1747.0410 2970.9220 176.6676 -37.8563 -712.9902 0.0000 20367.1262 0.0000 26019.1379 0.0000 26019.1379 26019.1379 0.0000 LINE MINIMIZER BRACKET: DX 4.44162e-05 4.93513e-06 DU -0.00684562 6.50123e-05 DUDX -285.905 -20.1687 9.35602 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 1508.2295 1747.0407 2970.9240 176.6672 -37.8563 -712.9930 0.0000 20367.1258 0.0000 26019.1379 0.0000 26019.1379 26019.1379 0.0000 LINE MINIMIZER BRACKET: DX 4.44162e-05 1.49264e-06 DU -0.00684562 5.6428e-05 DUDX -285.905 -20.1687 -11.2388 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 1508.2275 1747.0410 2970.9220 176.6676 -37.8563 -712.9902 0.0000 20367.1262 0.0000 26019.1379 0.0000 26019.1379 26019.1379 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4341.36 TO 4.34136 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 1513.1850 1757.7531 2982.8029 175.6183 -37.8486 -715.5644 0.0000 20365.9467 0.0000 26041.8931 0.0000 26041.8931 26041.8931 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00237395 DU 0 22.7552 DUDX -4341.36 -4341.36 23538.7 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 1508.1170 1747.9335 2970.4714 176.2564 -37.8551 -713.5255 0.0000 20366.9357 0.0000 26018.3334 0.0000 26018.3334 26018.3334 0.0000 LINE MINIMIZER BRACKET: DX 0.000370013 0.00200393 DU -0.804473 23.5596 DUDX -4341.36 -6.22997 23538.7 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 1508.1935 1748.5367 2970.5811 176.0719 -37.8544 -713.7947 0.0000 20366.8336 0.0000 26018.5676 0.0000 26018.5676 26018.5676 0.0000 LINE MINIMIZER BRACKET: DX 0.000370013 0.000200393 DU -0.804473 0.234226 DUDX -4341.36 -6.22997 2343.53 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 1508.1203 1747.9900 2970.4712 176.2368 -37.8550 -713.5531 0.0000 20366.9254 0.0000 26018.3356 0.0000 26018.3356 26018.3356 0.0000 LINE MINIMIZER BRACKET: DX 0.000370013 2.00393e-05 DU -0.804473 0.00221275 DUDX -4341.36 -6.22997 228.692 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 1508.1173 1747.9391 2970.4713 176.2545 -37.8551 -713.5283 0.0000 20366.9347 0.0000 26018.3334 0.0000 26018.3334 26018.3334 0.0000 LINE MINIMIZER BRACKET: DX 0.000370013 2.00393e-06 DU -0.804473 3.13613e-05 DUDX -4341.36 -6.22997 17.2616 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 1508.1170 1747.9343 2970.4714 176.2562 -37.8551 -713.5259 0.0000 20366.9355 0.0000 26018.3334 0.0000 26018.3334 26018.3334 0.0000 LINE MINIMIZER BRACKET: DX 2.85296e-07 1.71864e-06 DU -2.36323e-05 5.49935e-05 DUDX -6.22997 -2.88554 17.2616 LINE MINIMIZER REDUCING GRADIENT FROM 4164.64 TO 4.16464 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 1509.5509 1750.6147 2975.2561 177.6102 -37.8366 -712.0048 0.0000 20366.0462 0.0000 26029.2367 0.0000 26029.2367 26029.2367 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212219 DU 0 10.9033 DUDX -4164.64 -4164.64 14441.2 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 1507.5736 1747.9033 2970.0298 176.3649 -37.8509 -713.4050 0.0000 20366.7286 0.0000 26017.3442 0.0000 26017.3442 26017.3442 0.0000 LINE MINIMIZER BRACKET: DX 0.000475047 0.00164714 DU -0.989154 11.8925 DUDX -4164.64 -0.012968 14441.2 LINE MINIMIZER REDUCING GRADIENT FROM 4446.95 TO 4.44695 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 1509.6477 1750.2428 2971.7274 176.8410 -37.8382 -714.3772 0.0000 20365.7851 0.0000 26022.0287 0.0000 26022.0287 26022.0287 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00178081 DU 0 4.68445 DUDX -4446.95 -4446.95 9721.99 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 1507.5177 1748.1033 2969.4426 176.3626 -37.8469 -713.9041 0.0000 20366.4236 0.0000 26016.0989 0.0000 26016.0989 26016.0989 0.0000 LINE MINIMIZER BRACKET: DX 0.000559466 0.00122135 DU -1.24538 5.92983 DUDX -4446.95 -4.07848 9721.99 LINE MINIMIZER REDUCING GRADIENT FROM 5568.57 TO 5.56857 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 1513.0817 1747.7875 2974.1882 175.5680 -37.8273 -717.1664 0.0000 20364.7110 0.0000 26020.3427 0.0000 26020.3427 26020.3427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132976 DU 0 4.24382 DUDX -5568.57 -5568.57 11948.9 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 1508.7006 1747.5817 2969.8117 175.9697 -37.8407 -715.1715 0.0000 20365.8709 0.0000 26014.9223 0.0000 26014.9223 26014.9223 0.0000 LINE MINIMIZER BRACKET: DX 0.000422652 0.000907107 DU -1.17655 5.42037 DUDX -5568.57 1.18929 11948.9 LINE MINIMIZER REDUCING GRADIENT FROM 5548.26 TO 5.54826 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 1506.6916 1748.7280 2971.3512 175.9715 -37.8315 -709.7968 0.0000 20363.5697 0.0000 26018.6834 0.0000 26018.6834 26018.6834 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126309 DU 0 3.76113 DUDX -5548.26 -5548.26 11513.3 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 1507.4897 1747.5865 2969.3076 175.8429 -37.8378 -713.7213 0.0000 20365.1140 0.0000 26013.7815 0.0000 26013.7815 26013.7815 0.0000 LINE MINIMIZER BRACKET: DX 0.000410975 0.000852111 DU -1.14077 4.9019 DUDX -5548.26 -2.62649 11513.3 LINE MINIMIZER REDUCING GRADIENT FROM 5471.5 TO 5.4715 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 1511.2338 1750.2727 2969.6469 176.3985 -37.8260 -715.2407 0.0000 20362.5194 0.0000 26017.0046 0.0000 26017.0046 26017.0046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122905 DU 0 3.22308 DUDX -5471.5 -5471.5 10720.6 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 1508.1980 1748.1605 2968.4475 175.9001 -37.8338 -714.4560 0.0000 20364.2286 0.0000 26012.6449 0.0000 26012.6449 26012.6449 0.0000 LINE MINIMIZER BRACKET: DX 0.000415421 0.000813632 DU -1.13668 4.35976 DUDX -5471.5 -0.88973 10720.6 LINE MINIMIZER REDUCING GRADIENT FROM 5016.67 TO 5.01667 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 1512.4068 1752.1440 2969.5491 176.4778 -37.8096 -718.7136 0.0000 20361.3854 0.0000 26015.4400 0.0000 26015.4400 26015.4400 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129707 DU 0 2.79512 DUDX -5016.67 -5016.67 9336.37 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 1509.1587 1749.2224 2967.8218 175.9706 -37.8254 -716.0679 0.0000 20363.2260 0.0000 26011.5062 0.0000 26011.5062 26011.5062 0.0000 LINE MINIMIZER BRACKET: DX 0.000453663 0.000843411 DU -1.13867 3.93379 DUDX -5016.67 -2.86317 9336.37 LINE MINIMIZER REDUCING GRADIENT FROM 5164.46 TO 5.16446 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 1508.6414 1750.1926 2971.3276 174.9043 -37.7925 -713.8289 0.0000 20360.0521 0.0000 26013.4966 0.0000 26013.4966 26013.4966 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123365 DU 0 1.99045 DUDX -5164.46 -5164.46 8394.89 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 1508.4440 1749.2399 2968.2713 175.4625 -37.8130 -715.3204 0.0000 20362.0080 0.0000 26010.2924 0.0000 26010.2924 26010.2924 0.0000 LINE MINIMIZER BRACKET: DX 0.00046999 0.000763656 DU -1.21381 3.20426 DUDX -5164.46 -0.746765 8394.89 LINE MINIMIZER REDUCING GRADIENT FROM 5158.36 TO 5.15836 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 1506.9610 1752.7595 2968.4808 176.6037 -37.7925 -712.4041 0.0000 20358.8312 0.0000 26013.4396 0.0000 26013.4396 26013.4396 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121677 DU 0 3.14719 DUDX -5158.36 -5158.36 10337.8 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 1507.4824 1750.0901 2967.2595 175.7140 -37.8062 -714.4344 0.0000 20360.9413 0.0000 26009.2469 0.0000 26009.2469 26009.2469 0.0000 LINE MINIMIZER BRACKET: DX 0.000405205 0.000811562 DU -1.04551 4.1927 DUDX -5158.36 -1.79796 10337.8 LINE MINIMIZER REDUCING GRADIENT FROM 4995.03 TO 4.99503 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 1510.8810 1753.0707 2970.5526 175.7207 -37.7847 -717.0689 0.0000 20357.9294 0.0000 26013.3008 0.0000 26013.3008 26013.3008 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124455 DU 0 4.0539 DUDX -4995.03 -4995.03 11500.6 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 1508.0301 1750.6656 2967.1139 175.5911 -37.7998 -715.3148 0.0000 20360.0208 0.0000 26008.3070 0.0000 26008.3070 26008.3070 0.0000 LINE MINIMIZER BRACKET: DX 0.000376652 0.000867893 DU -0.939892 4.99379 DUDX -4995.03 3.18892 11500.6 LINE MINIMIZER REDUCING GRADIENT FROM 4973.38 TO 4.97338 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 1510.0853 1752.4335 2970.4540 175.0548 -37.7691 -715.7064 0.0000 20357.4371 0.0000 26011.9892 0.0000 26011.9892 26011.9892 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124347 DU 0 3.68225 DUDX -4973.38 -4973.38 10895.8 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 1508.2106 1750.8879 2967.0530 175.2945 -37.7903 -715.5196 0.0000 20359.2018 0.0000 26007.3380 0.0000 26007.3380 26007.3380 0.0000 LINE MINIMIZER BRACKET: DX 0.000389697 0.000853769 DU -0.968988 4.65124 DUDX -4973.38 0.114173 10895.8 LINE MINIMIZER REDUCING GRADIENT FROM 4862.49 TO 4.86249 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 1506.5103 1751.9745 2970.3527 175.5135 -37.7520 -712.0109 0.0000 20357.0915 0.0000 26011.6796 0.0000 26011.6796 26011.6796 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127527 DU 0 4.34163 DUDX -4862.49 -4862.49 11664 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 1507.1912 1750.8691 2966.9193 175.2327 -37.7791 -714.5782 0.0000 20358.5719 0.0000 26006.4268 0.0000 26006.4268 26006.4268 0.0000 LINE MINIMIZER BRACKET: DX 0.000375047 0.000900226 DU -0.911152 5.25278 DUDX -4862.49 2.87342 11664 LINE MINIMIZER REDUCING GRADIENT FROM 4192.85 TO 4.19285 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 1511.7522 1753.8765 2968.8211 175.4874 -37.7417 -717.9581 0.0000 20357.0627 0.0000 26011.3001 0.0000 26011.3001 26011.3001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149041 DU 0 4.87328 DUDX -4192.85 -4192.85 10744.8 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 1507.9108 1751.3728 2966.3394 175.1833 -37.7688 -715.6281 0.0000 20358.1389 0.0000 26005.5483 0.0000 26005.5483 26005.5483 0.0000 LINE MINIMIZER BRACKET: DX 0.00041869 0.00107172 DU -0.878575 5.75185 DUDX -4192.85 -3.68613 10744.8 LINE MINIMIZER REDUCING GRADIENT FROM 3939.05 TO 3.93905 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 1512.8005 1751.9798 2969.5441 175.3018 -37.7294 -717.8789 0.0000 20356.8848 0.0000 26010.9027 0.0000 26010.9027 26010.9027 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161165 DU 0 5.35448 DUDX -3939.05 -3939.05 10587.5 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 1508.7035 1751.1731 2966.0167 175.0914 -37.7583 -716.3285 0.0000 20357.7895 0.0000 26004.6874 0.0000 26004.6874 26004.6874 0.0000 LINE MINIMIZER BRACKET: DX 0.000437133 0.00117452 DU -0.860815 6.2153 DUDX -3939.05 -0.0799375 10587.5 LINE MINIMIZER REDUCING GRADIENT FROM 4547.71 TO 4.54771 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 1509.0424 1751.1173 2969.5932 173.6510 -37.7151 -713.1348 0.0000 20356.4916 0.0000 26009.0455 0.0000 26009.0455 26009.0455 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141985 DU 0 4.35804 DUDX -4547.71 -4547.71 10701.2 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 1508.2564 1750.7722 2965.9767 174.5405 -37.7456 -715.4695 0.0000 20357.3920 0.0000 26003.7227 0.0000 26003.7227 26003.7227 0.0000 LINE MINIMIZER BRACKET: DX 0.000423854 0.000995994 DU -0.964764 5.3228 DUDX -4547.71 -3.8338 10701.2 LINE MINIMIZER REDUCING GRADIENT FROM 4181.29 TO 4.18129 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 1511.0723 1750.6193 2969.1206 176.1491 -37.7263 -716.9769 0.0000 20355.9751 0.0000 26008.2332 0.0000 26008.2332 26008.2332 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151959 DU 0 4.51051 DUDX -4181.29 -4181.29 10123.1 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 1508.5526 1750.3481 2965.7918 174.8899 -37.7402 -716.0166 0.0000 20356.9678 0.0000 26002.7935 0.0000 26002.7935 26002.7935 0.0000 LINE MINIMIZER BRACKET: DX 0.000444353 0.00107523 DU -0.92922 5.43973 DUDX -4181.29 -0.880425 10123.1 LINE MINIMIZER REDUCING GRADIENT FROM 4200.5 TO 4.2005 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 1512.6692 1751.4217 2969.2952 176.7233 -37.7407 -719.6788 0.0000 20355.5114 0.0000 26008.2014 0.0000 26008.2014 26008.2014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145359 DU 0 5.40789 DUDX -4200.5 -4200.5 11654.4 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 1509.1956 1750.3068 2965.4780 175.2522 -37.7405 -717.0814 0.0000 20356.5725 0.0000 26001.9831 0.0000 26001.9831 26001.9831 0.0000 LINE MINIMIZER BRACKET: DX 0.000385425 0.00106816 DU -0.810363 6.21826 DUDX -4200.5 -3.93195 11654.4 LINE MINIMIZER REDUCING GRADIENT FROM 4499.91 TO 4.49991 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 1510.8544 1751.5121 2969.1432 174.7693 -37.7302 -718.2447 0.0000 20355.4817 0.0000 26005.7858 0.0000 26005.7858 26005.7858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013241 DU 0 3.80268 DUDX -4499.91 -4499.91 10261.9 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 1509.2201 1750.3537 2965.5610 174.9941 -37.7376 -717.5481 0.0000 20356.2294 0.0000 26001.0726 0.0000 26001.0726 26001.0726 0.0000 LINE MINIMIZER BRACKET: DX 0.000404129 0.000919969 DU -0.910504 4.71318 DUDX -4499.91 -5.142 10261.9 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 1509.2849 1750.4038 2965.7067 174.9489 -37.7369 -717.6408 0.0000 20356.1525 0.0000 26001.1192 0.0000 26001.1192 26001.1192 0.0000 LINE MINIMIZER BRACKET: DX 0.000404129 9.19969e-05 DU -0.910504 0.0466036 DUDX -4499.91 -5.142 1019.04 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 1509.2256 1750.3581 2965.5734 174.9894 -37.7375 -717.5576 0.0000 20356.2216 0.0000 26001.0730 0.0000 26001.0730 26001.0730 0.0000 LINE MINIMIZER BRACKET: DX 0.000404129 9.19969e-06 DU -0.910504 0.000382667 DUDX -4499.91 -5.142 97.2567 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 1509.2207 1750.3541 2965.5622 174.9936 -37.7376 -717.5490 0.0000 20356.2286 0.0000 26001.0726 0.0000 26001.0726 26001.0726 0.0000 LINE MINIMIZER BRACKET: DX 9.19969e-07 8.27972e-06 DU -2.84073e-06 0.000385508 DUDX -5.142 5.0978 97.2567 LINE MINIMIZER REDUCING GRADIENT FROM 3849.27 TO 3.84927 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 1507.7424 1752.2807 2966.5593 175.4616 -37.7195 -715.7440 0.0000 20355.4245 0.0000 26004.0050 0.0000 26004.0050 26004.0050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151567 DU 0 2.93245 DUDX -3849.27 -3849.27 7730.61 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 1508.2091 1750.6418 2965.0707 175.0263 -37.7318 -717.0655 0.0000 20355.9503 0.0000 26000.1009 0.0000 26000.1009 26000.1009 0.0000 LINE MINIMIZER BRACKET: DX 0.000504338 0.00101133 DU -0.971724 3.90417 DUDX -3849.27 -3.13234 7730.61 LINE MINIMIZER REDUCING GRADIENT FROM 3381.18 TO 3.38118 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 1512.2723 1752.9481 2967.3413 176.2163 -37.7086 -721.5230 0.0000 20355.2068 0.0000 26004.7533 0.0000 26004.7533 26004.7533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169903 DU 0 4.65242 DUDX -3381.18 -3381.18 8870.67 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 1508.7833 1750.9091 2964.7715 175.2430 -37.7255 -718.4101 0.0000 20355.7351 0.0000 25999.3064 0.0000 25999.3064 25999.3064 0.0000 LINE MINIMIZER BRACKET: DX 0.000469382 0.00122965 DU -0.794491 5.44691 DUDX -3381.18 -3.60118 8870.67 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 1509.0028 1751.0259 2964.8100 175.3139 -37.7239 -718.7483 0.0000 20355.6800 0.0000 25999.3604 0.0000 25999.3604 25999.3604 0.0000 LINE MINIMIZER BRACKET: DX 0.000469382 0.000122965 DU -0.794491 0.0540356 DUDX -3381.18 -3.60118 881.909 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 1508.8040 1750.9199 2964.7732 175.2499 -37.7254 -718.4442 0.0000 20355.7296 0.0000 25999.3070 0.0000 25999.3070 25999.3070 0.0000 LINE MINIMIZER BRACKET: DX 0.000469382 1.22965e-05 DU -0.794491 0.000594043 DUDX -3381.18 -3.60118 84.9353 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 1508.7854 1750.9102 2964.7717 175.2437 -37.7255 -718.4135 0.0000 20355.7345 0.0000 25999.3064 0.0000 25999.3064 25999.3064 0.0000 LINE MINIMIZER BRACKET: DX 1.22965e-06 1.10668e-05 DU -4.74558e-06 0.000598788 DUDX -3.60118 5.25225 84.9353 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 1508.7848 1750.9099 2964.7716 175.2435 -37.7255 -718.4125 0.0000 20355.7347 0.0000 25999.3064 0.0000 25999.3064 25999.3064 0.0000 LINE MINIMIZER BRACKET: DX 3.54409e-07 1.10668e-05 DU -2.02437e-05 0.000598788 DUDX 2.70052 5.25225 84.9353 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 1508.7854 1750.9102 2964.7717 175.2437 -37.7255 -718.4135 0.0000 20355.7345 0.0000 25999.3064 0.0000 25999.3064 25999.3064 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2969.44 TO 2.96944 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 1509.0256 1753.0214 2969.9226 174.9786 -37.7282 -717.4184 0.0000 20354.8097 0.0000 26006.6112 0.0000 26006.6112 26006.6112 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188693 DU 0 7.30485 DUDX -2969.44 -2969.44 10715.5 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 1508.3289 1751.0362 2964.7575 175.0805 -37.7262 -718.3035 0.0000 20355.5249 0.0000 25998.6983 0.0000 25998.6983 25998.6983 0.0000 LINE MINIMIZER BRACKET: DX 0.000409542 0.00147739 DU -0.608097 7.91295 DUDX -2969.44 -0.408688 10715.5 LINE MINIMIZER REDUCING GRADIENT FROM 3022.32 TO 3.02232 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 1508.1064 1752.7760 2969.9730 175.2833 -37.7417 -717.2511 0.0000 20354.2459 0.0000 26005.3918 0.0000 26005.3918 26005.3918 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0018108 DU 0 6.69349 DUDX -3022.32 -3022.32 10414.7 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 1507.7831 1751.1042 2964.8646 175.0170 -37.7299 -718.1839 0.0000 20355.2279 0.0000 25998.0830 0.0000 25998.0830 25998.0830 0.0000 LINE MINIMIZER BRACKET: DX 0.00040728 0.00140352 DU -0.615242 7.30874 DUDX -3022.32 0.795753 10414.7 LINE MINIMIZER REDUCING GRADIENT FROM 2903.82 TO 2.90382 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 1511.9716 1755.6348 2967.3975 174.4981 -37.7446 -721.6194 0.0000 20353.8278 0.0000 26003.9658 0.0000 26003.9658 26003.9658 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183393 DU 0 5.88273 DUDX -2903.82 -2903.82 9335.92 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 1508.2674 1751.8413 2964.5063 174.7803 -37.7335 -719.0986 0.0000 20354.8861 0.0000 25997.4493 0.0000 25997.4493 25997.4493 0.0000 LINE MINIMIZER BRACKET: DX 0.000435682 0.00139824 DU -0.633728 6.51646 DUDX -2903.82 -4.48853 9335.92 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 1508.4904 1752.1227 2964.5179 174.7193 -37.7347 -719.3794 0.0000 20354.7777 0.0000 25997.5139 0.0000 25997.5139 25997.5139 0.0000 LINE MINIMIZER BRACKET: DX 0.000435682 0.000139824 DU -0.633728 0.0645557 DUDX -2903.82 -4.48853 926.89 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 1508.2882 1751.8685 2964.5047 174.7738 -37.7336 -719.1269 0.0000 20354.8753 0.0000 25997.4499 0.0000 25997.4499 25997.4499 0.0000 LINE MINIMIZER BRACKET: DX 0.000435682 1.39824e-05 DU -0.633728 0.000637111 DUDX -2903.82 -4.48853 88.6277 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 1508.2695 1751.8440 2964.5061 174.7796 -37.7335 -719.1014 0.0000 20354.8851 0.0000 25997.4494 0.0000 25997.4494 25997.4494 0.0000 LINE MINIMIZER BRACKET: DX 0.000435682 1.39824e-06 DU -0.633728 7.48231e-05 DUDX -2903.82 -4.48853 4.82299 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 1508.2676 1751.8416 2964.5063 174.7802 -37.7335 -719.0989 0.0000 20354.8860 0.0000 25997.4493 0.0000 25997.4493 25997.4493 0.0000 LINE MINIMIZER BRACKET: DX 0.000435682 1.39824e-07 DU -0.633728 2.10253e-05 DUDX -2903.82 -4.48853 -3.55737 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 1508.2674 1751.8413 2964.5063 174.7803 -37.7335 -719.0986 0.0000 20354.8861 0.0000 25997.4493 0.0000 25997.4493 25997.4493 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2824.68 TO 2.82468 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 1513.4468 1753.0313 2970.4885 175.1160 -37.7370 -722.4757 0.0000 20353.4732 0.0000 26005.3429 0.0000 26005.3429 26005.3429 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184303 DU 0 7.89359 DUDX -2824.68 -2824.68 11381.5 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 1508.8739 1751.7902 2964.5282 174.7335 -37.7343 -719.8558 0.0000 20354.5970 0.0000 25996.9326 0.0000 25996.9326 25996.9326 0.0000 LINE MINIMIZER BRACKET: DX 0.000366224 0.00147681 DU -0.516696 8.41029 DUDX -2824.68 2.41243 11381.5 LINE MINIMIZER REDUCING GRADIENT FROM 2822.22 TO 2.82222 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 1508.5901 1753.0660 2968.7702 175.4842 -37.7403 -716.5047 0.0000 20353.5007 0.0000 26005.1662 0.0000 26005.1662 26005.1662 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00180569 DU 0 8.23359 DUDX -2822.22 -2822.22 11962.7 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 1508.3216 1751.7299 2964.2714 174.7692 -37.7356 -719.2917 0.0000 20354.3796 0.0000 25996.4445 0.0000 25996.4445 25996.4445 0.0000 LINE MINIMIZER BRACKET: DX 0.000345167 0.00146053 DU -0.488152 8.72174 DUDX -2822.22 -5.49454 11962.7 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 1508.1589 1751.7476 2964.3144 174.7996 -37.7361 -719.0424 0.0000 20354.2887 0.0000 25996.5308 0.0000 25996.5308 25996.5308 0.0000 LINE MINIMIZER BRACKET: DX 0.000345167 0.000146053 DU -0.488152 0.0863238 DUDX -2822.22 -5.49454 1187.71 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 1508.3035 1751.7305 2964.2717 174.7718 -37.7356 -719.2671 0.0000 20354.3705 0.0000 25996.4452 0.0000 25996.4452 25996.4452 0.0000 LINE MINIMIZER BRACKET: DX 0.000345167 1.46053e-05 DU -0.488152 0.000770433 DUDX -2822.22 -5.49454 113.79 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 1508.3198 1751.7300 2964.2714 174.7694 -37.7356 -719.2892 0.0000 20354.3788 0.0000 25996.4445 0.0000 25996.4445 25996.4445 0.0000 LINE MINIMIZER BRACKET: DX 0.000345167 1.46053e-06 DU -0.488152 5.52277e-05 DUDX -2822.22 -5.49454 6.4337 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 1508.3214 1751.7299 2964.2714 174.7692 -37.7356 -719.2915 0.0000 20354.3795 0.0000 25996.4445 0.0000 25996.4445 25996.4445 0.0000 LINE MINIMIZER BRACKET: DX 0.000345167 1.46053e-07 DU -0.488152 1.44335e-05 DUDX -2822.22 -5.49454 -4.30161 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 1508.3216 1751.7299 2964.2714 174.7692 -37.7356 -719.2917 0.0000 20354.3796 0.0000 25996.4445 0.0000 25996.4445 25996.4445 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2319.04 TO 2.31904 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 1508.1049 1751.6648 2970.8964 174.0233 -37.7460 -716.7505 0.0000 20353.8558 0.0000 26004.0487 0.0000 26004.0487 26004.0487 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217357 DU 0 7.6042 DUDX -2319.04 -2319.04 9327.56 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 1507.8168 1751.4063 2964.5756 174.4992 -37.7378 -718.8856 0.0000 20354.2670 0.0000 25995.9415 0.0000 25995.9415 25995.9415 0.0000 LINE MINIMIZER BRACKET: DX 0.000433223 0.00174034 DU -0.502983 8.10719 DUDX -2319.04 -2.86597 9327.56 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 1507.6786 1751.3197 2964.8404 174.4077 -37.7387 -718.7087 0.0000 20354.2229 0.0000 25996.0220 0.0000 25996.0220 25996.0220 0.0000 LINE MINIMIZER BRACKET: DX 0.000433223 0.000174034 DU -0.502983 0.0804946 DUDX -2319.04 -2.86597 928.156 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 1507.8013 1751.3965 2964.5984 174.4896 -37.7379 -718.8683 0.0000 20354.2626 0.0000 25995.9422 0.0000 25995.9422 25995.9422 0.0000 LINE MINIMIZER BRACKET: DX 0.000433223 1.74034e-05 DU -0.502983 0.000742293 DUDX -2319.04 -2.86597 90.2207 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 1507.8152 1751.4053 2964.5779 174.4982 -37.7378 -718.8839 0.0000 20354.2665 0.0000 25995.9414 0.0000 25995.9414 25995.9414 0.0000 LINE MINIMIZER BRACKET: DX 1.74034e-06 1.56631e-05 DU -3.52289e-05 0.000777522 DUDX -2.86597 6.4426 90.2207 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 1507.8154 1751.4054 2964.5776 174.4983 -37.7378 -718.8841 0.0000 20354.2666 0.0000 25995.9414 0.0000 25995.9414 25995.9414 0.0000 LINE MINIMIZER BRACKET: DX 2.10086e-07 1.56631e-05 DU -2.10452e-06 0.000777522 DUDX 5.31893 6.4426 90.2207 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 1507.8152 1751.4053 2964.5779 174.4982 -37.7378 -718.8839 0.0000 20354.2665 0.0000 25995.9414 0.0000 25995.9414 25995.9414 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2237.27 TO 2.23727 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 1516.0334 1751.1884 2967.9997 174.8881 -37.7482 -724.4018 0.0000 20354.1415 0.0000 26002.1012 0.0000 26002.1012 26002.1012 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00224375 DU 0 6.15977 DUDX -2237.27 -2237.27 7735.53 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 1509.1044 1751.0041 2964.5490 174.4895 -37.7403 -720.2590 0.0000 20354.2295 0.0000 25995.3773 0.0000 25995.3773 25995.3773 0.0000 LINE MINIMIZER BRACKET: DX 0.000503743 0.00174001 DU -0.564152 6.72392 DUDX -2237.27 -2.13373 7735.53 LINE MINIMIZER REDUCING GRADIENT FROM 2489.47 TO 2.48947 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 1507.3459 1752.2703 2967.3467 174.6406 -37.7591 -713.6821 0.0000 20353.8868 0.0000 26004.0490 0.0000 26004.0490 26004.0490 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206357 DU 0 8.67172 DUDX -2489.47 -2489.47 10933 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 1508.2954 1750.9270 2964.0758 174.4111 -37.7440 -719.2247 0.0000 20354.1566 0.0000 25994.8973 0.0000 25994.8973 25994.8973 0.0000 LINE MINIMIZER BRACKET: DX 0.000383844 0.00167972 DU -0.480017 9.15174 DUDX -2489.47 -10.2441 10933 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 1508.0104 1750.9382 2964.0110 174.3921 -37.7455 -718.7452 0.0000 20354.1260 0.0000 25994.9869 0.0000 25994.9869 25994.9869 0.0000 LINE MINIMIZER BRACKET: DX 0.000383844 0.000167972 DU -0.480017 0.089646 DUDX -2489.47 -10.2441 1077.16 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 1508.2650 1750.9269 2964.0654 174.4088 -37.7441 -719.1775 0.0000 20354.1535 0.0000 25994.8981 0.0000 25994.8981 25994.8981 0.0000 LINE MINIMIZER BRACKET: DX 0.000383844 1.67972e-05 DU -0.480017 0.000792377 DUDX -2489.47 -10.2441 98.4286 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 1508.2923 1750.9270 2964.0747 174.4109 -37.7440 -719.2199 0.0000 20354.1562 0.0000 25994.8972 0.0000 25994.8972 25994.8972 0.0000 LINE MINIMIZER BRACKET: DX 1.67972e-06 1.51175e-05 DU -2.3145e-05 0.000815522 DUDX -10.2441 0.622414 98.4286 LINE MINIMIZER REDUCING GRADIENT FROM 2348.9 TO 2.3489 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 1511.5870 1750.1384 2968.7670 175.2486 -37.7669 -717.1926 0.0000 20353.4045 0.0000 26004.1860 0.0000 26004.1860 26004.1860 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00225746 DU 0 9.28874 DUDX -2348.9 -2348.9 10589.8 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 1508.3849 1750.4682 2963.9069 174.4468 -37.7483 -719.0526 0.0000 20354.0091 0.0000 25994.4150 0.0000 25994.4150 25994.4150 0.0000 LINE MINIMIZER BRACKET: DX 0.000410186 0.00184727 DU -0.482223 9.77096 DUDX -2348.9 -2.32235 10589.8 LINE MINIMIZER REDUCING GRADIENT FROM 2578.83 TO 2.57883 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 1516.2388 1749.1182 2967.4255 175.1752 -37.7765 -722.5407 0.0000 20352.6774 0.0000 26000.3179 0.0000 26000.3179 26000.3179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212379 DU 0 5.90288 DUDX -2578.83 -2578.83 8130.74 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 1509.6819 1749.7599 2963.9114 174.5142 -37.7553 -720.0287 0.0000 20353.6736 0.0000 25993.7569 0.0000 25993.7569 25993.7569 0.0000 LINE MINIMIZER BRACKET: DX 0.000511072 0.00161272 DU -0.658127 6.56101 DUDX -2578.83 2.68836 8130.74 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 1509.5352 1749.8197 2963.8869 174.5044 -37.7546 -719.9350 0.0000 20353.7067 0.0000 25993.7634 0.0000 25993.7634 25993.7634 0.0000 LINE MINIMIZER BRACKET: DX 5.11072e-05 0.00161272 DU -0.00647388 6.56101 DUDX -255.275 2.68836 8130.74 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 1509.6671 1749.7657 2963.9087 174.5132 -37.7553 -720.0194 0.0000 20353.6768 0.0000 25993.7569 0.0000 25993.7569 25993.7569 0.0000 LINE MINIMIZER BRACKET: DX 4.59965e-05 5.11072e-06 DU -0.00647684 2.96011e-06 DUDX -255.275 -23.1062 2.68836 LINE MINIMIZER REDUCING GRADIENT FROM 2576.54 TO 2.57654 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 1508.6580 1749.2276 2967.4915 175.0318 -37.7614 -714.2397 0.0000 20351.7649 0.0000 26000.1727 0.0000 26000.1727 26000.1727 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219127 DU 0 6.41577 DUDX -2576.54 -2576.54 8431.23 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 1508.8805 1749.2293 2963.7909 174.5127 -37.7570 -718.7725 0.0000 20353.2124 0.0000 25993.0964 0.0000 25993.0964 25993.0964 0.0000 LINE MINIMIZER BRACKET: DX 0.000512851 0.00167842 DU -0.660486 7.07625 DUDX -2576.54 0.237767 8431.23 LINE MINIMIZER REDUCING GRADIENT FROM 2416.09 TO 2.41609 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 1509.3416 1752.9707 2966.6467 175.4395 -37.7506 -716.7926 0.0000 20351.0733 0.0000 26000.9287 0.0000 26000.9287 26000.9287 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233256 DU 0 7.83225 DUDX -2416.09 -2416.09 9150.29 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 1508.3612 1749.6390 2963.3936 174.5871 -37.7559 -718.4678 0.0000 20352.7482 0.0000 25992.5054 0.0000 25992.5054 25992.5054 0.0000 LINE MINIMIZER BRACKET: DX 0.000488031 0.00184453 DU -0.590978 8.42322 DUDX -2416.09 -4.95406 9150.29 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 1508.2496 1749.8453 2963.3801 174.6316 -37.7554 -718.3376 0.0000 20352.5749 0.0000 25992.5887 0.0000 25992.5887 25992.5887 0.0000 LINE MINIMIZER BRACKET: DX 0.000488031 0.000184453 DU -0.590978 0.083225 DUDX -2416.09 -4.95406 907.533 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 1508.3479 1749.6584 2963.3889 174.5911 -37.7558 -718.4551 0.0000 20352.7307 0.0000 25992.5061 0.0000 25992.5061 25992.5061 0.0000 LINE MINIMIZER BRACKET: DX 0.000488031 1.84453e-05 DU -0.590978 0.000706979 DUDX -2416.09 -4.95406 86.269 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 1508.3598 1749.6409 2963.3931 174.5875 -37.7559 -718.4665 0.0000 20352.7464 0.0000 25992.5054 0.0000 25992.5054 25992.5054 0.0000 LINE MINIMIZER BRACKET: DX 1.84453e-06 1.66008e-05 DU -3.79645e-05 0.000744943 DUDX -4.95406 4.16794 86.269 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 1508.3600 1749.6407 2963.3932 174.5875 -37.7559 -718.4667 0.0000 20352.7466 0.0000 25992.5054 0.0000 25992.5054 25992.5054 0.0000 LINE MINIMIZER BRACKET: DX 1.84453e-07 1.66008e-05 DU -1.56036e-05 0.000744943 DUDX 3.25572 4.16794 86.269 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 1508.3598 1749.6409 2963.3931 174.5875 -37.7559 -718.4665 0.0000 20352.7464 0.0000 25992.5054 0.0000 25992.5054 25992.5054 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2595.69 TO 2.59569 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 1513.2409 1751.9262 2969.7620 175.7580 -37.7538 -721.2317 0.0000 20350.4320 0.0000 26002.1335 0.0000 26002.1335 26002.1335 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215639 DU 0 9.62814 DUDX -2595.69 -2595.69 11508.7 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 1508.7505 1749.7524 2963.3287 174.6814 -37.7557 -719.0710 0.0000 20352.3057 0.0000 25991.9920 0.0000 25991.9920 25991.9920 0.0000 LINE MINIMIZER BRACKET: DX 0.000396377 0.00176002 DU -0.513375 10.1415 DUDX -2595.69 4.52 11508.7 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 1508.7012 1749.7350 2963.3100 174.6695 -37.7557 -719.0125 0.0000 20352.3495 0.0000 25991.9970 0.0000 25991.9970 25991.9970 0.0000 LINE MINIMIZER BRACKET: DX 3.96377e-05 0.00176002 DU -0.00499967 10.1415 DUDX -255.347 4.52 11508.7 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 1508.7455 1749.7506 2963.3266 174.6802 -37.7557 -719.0651 0.0000 20352.3101 0.0000 25991.9921 0.0000 25991.9921 25991.9921 0.0000 LINE MINIMIZER BRACKET: DX 3.96377e-06 0.00176002 DU -4.04608e-05 10.1415 DUDX -21.465 4.52 11508.7 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 1508.7497 1749.7521 2963.3284 174.6812 -37.7557 -719.0701 0.0000 20352.3064 0.0000 25991.9920 0.0000 25991.9920 25991.9920 0.0000 LINE MINIMIZER BRACKET: DX 3.35552e-06 6.08251e-07 DU -4.32238e-05 2.76304e-06 DUDX -21.465 0.532683 4.52 LINE MINIMIZER REDUCING GRADIENT FROM 3035.84 TO 3.03584 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 1510.6932 1749.5880 2968.2231 176.0648 -37.7669 -717.2409 0.0000 20349.6511 0.0000 25999.2124 0.0000 25999.2124 25999.2124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183397 DU 0 7.2204 DUDX -3035.84 -3035.84 10900.8 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 1508.6590 1749.3821 2963.2970 174.8613 -37.7584 -718.7652 0.0000 20351.7111 0.0000 25991.3868 0.0000 25991.3868 25991.3868 0.0000 LINE MINIMIZER BRACKET: DX 0.000399236 0.00143473 DU -0.605257 7.82565 DUDX -3035.84 2.98177 10900.8 LINE MINIMIZER REDUCING GRADIENT FROM 2994.37 TO 2.99437 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 1509.2116 1749.1407 2965.2113 175.7764 -37.7686 -714.7770 0.0000 20349.1759 0.0000 25995.9704 0.0000 25995.9704 25995.9704 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185372 DU 0 4.58361 DUDX -2994.37 -2994.37 7943.94 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 1508.2656 1748.9518 2962.9531 175.0011 -37.7615 -717.7803 0.0000 20350.9960 0.0000 25990.6257 0.0000 25990.6257 25990.6257 0.0000 LINE MINIMIZER BRACKET: DX 0.000507654 0.00134607 DU -0.761061 5.34467 DUDX -2994.37 -3.32183 7943.94 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 1508.2301 1748.8837 2962.9717 175.0522 -37.7623 -717.5056 0.0000 20350.8090 0.0000 25990.6787 0.0000 25990.6787 25990.6787 0.0000 LINE MINIMIZER BRACKET: DX 0.000507654 0.000134607 DU -0.761061 0.0530012 DUDX -2994.37 -3.32183 790.658 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 1508.2608 1748.9441 2962.9528 175.0060 -37.7616 -717.7531 0.0000 20350.9772 0.0000 25990.6261 0.0000 25990.6261 25990.6261 0.0000 LINE MINIMIZER BRACKET: DX 0.000507654 1.34607e-05 DU -0.761061 0.000447602 DUDX -2994.37 -3.32183 76.0621 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 1508.2651 1748.9510 2962.9530 175.0016 -37.7615 -717.7776 0.0000 20350.9941 0.0000 25990.6257 0.0000 25990.6257 25990.6257 0.0000 LINE MINIMIZER BRACKET: DX 1.34607e-06 1.21146e-05 DU -2.1819e-05 0.000469421 DUDX -3.32183 4.61647 76.0621 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 1508.2652 1748.9511 2962.9530 175.0015 -37.7615 -717.7779 0.0000 20350.9943 0.0000 25990.6257 0.0000 25990.6257 25990.6257 0.0000 LINE MINIMIZER BRACKET: DX 1.49191e-07 1.21146e-05 DU -3.33499e-05 0.000469421 DUDX 3.73668 4.61647 76.0621 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 1508.2651 1748.9510 2962.9530 175.0016 -37.7615 -717.7776 0.0000 20350.9941 0.0000 25990.6257 0.0000 25990.6257 25990.6257 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2895.86 TO 2.89586 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 1512.8619 1747.6813 2968.1884 175.0699 -37.7558 -717.7532 0.0000 20348.4387 0.0000 25996.7312 0.0000 25996.7312 25996.7312 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00193247 DU 0 6.10555 DUDX -2895.86 -2895.86 9206.2 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 1508.8605 1748.3126 2963.1634 174.8945 -37.7605 -717.8779 0.0000 20350.3643 0.0000 25989.9570 0.0000 25989.9570 25989.9570 0.0000 LINE MINIMIZER BRACKET: DX 0.000462085 0.00147038 DU -0.668683 6.77423 DUDX -2895.86 1.77103 9206.2 LINE MINIMIZER REDUCING GRADIENT FROM 3345.29 TO 3.34529 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 1510.3958 1749.2598 2965.9023 176.3356 -37.7462 -714.7234 0.0000 20347.9371 0.0000 25997.3611 0.0000 25997.3611 25997.3611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170062 DU 0 7.40413 DUDX -3345.29 -3345.29 12052.7 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 1508.7079 1748.2111 2962.6066 175.0841 -37.7577 -717.3340 0.0000 20349.8215 0.0000 25989.3395 0.0000 25989.3395 25989.3395 0.0000 LINE MINIMIZER BRACKET: DX 0.000369465 0.00133116 DU -0.617474 8.02161 DUDX -3345.29 3.46416 12052.7 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 1508.7110 1748.2135 2962.6335 175.0621 -37.7580 -717.3919 0.0000 20349.8754 0.0000 25989.3456 0.0000 25989.3456 25989.3456 0.0000 LINE MINIMIZER BRACKET: DX 3.69465e-05 0.00133116 DU -0.00613004 8.02161 DUDX -331.565 3.46416 12052.7 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 1508.7081 1748.2112 2962.6090 175.0819 -37.7577 -717.3398 0.0000 20349.8269 0.0000 25989.3396 0.0000 25989.3396 25989.3396 0.0000 LINE MINIMIZER BRACKET: DX 3.69465e-06 0.00133116 DU -6.45771e-05 8.02161 DUDX -30.0404 3.46416 12052.7 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 1508.7079 1748.2111 2962.6068 175.0839 -37.7577 -717.3346 0.0000 20349.8221 0.0000 25989.3396 0.0000 25989.3396 25989.3396 0.0000 LINE MINIMIZER BRACKET: DX 3.69465e-07 0.00133116 DU -5.40411e-05 8.02161 DUDX 0.113799 3.46416 12052.7 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 1508.7079 1748.2111 2962.6066 175.0841 -37.7577 -717.3340 0.0000 20349.8215 0.0000 25989.3395 0.0000 25989.3395 25989.3395 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3562.3 TO 3.5623 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 1509.3662 1747.9588 2967.4573 175.7118 -37.7347 -714.2399 0.0000 20347.5817 0.0000 25996.1012 0.0000 25996.1012 25996.1012 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162933 DU 0 6.76171 DUDX -3562.3 -3562.3 11880.3 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 1508.3498 1747.8118 2962.5905 175.1085 -37.7527 -716.7292 0.0000 20349.2904 0.0000 25988.6691 0.0000 25988.6691 25988.6691 0.0000 LINE MINIMIZER BRACKET: DX 0.000376294 0.00125304 DU -0.670405 7.43212 DUDX -3562.3 -3.72127 11880.3 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 1508.2983 1747.7243 2962.7365 175.1326 -37.7510 -716.5132 0.0000 20349.1153 0.0000 25988.7429 0.0000 25988.7429 25988.7429 0.0000 LINE MINIMIZER BRACKET: DX 0.000376294 0.000125304 DU -0.670405 0.0737486 DUDX -3562.3 -3.72127 1180.94 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 1508.3431 1747.8021 2962.6017 175.1105 -37.7525 -716.7079 0.0000 20349.2728 0.0000 25988.6698 0.0000 25988.6698 25988.6698 0.0000 LINE MINIMIZER BRACKET: DX 0.000376294 1.25304e-05 DU -0.670405 0.000652553 DUDX -3562.3 -3.72127 114.71 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 1508.3491 1747.8108 2962.5916 175.1087 -37.7527 -716.7270 0.0000 20349.2886 0.0000 25988.6691 0.0000 25988.6691 25988.6691 0.0000 LINE MINIMIZER BRACKET: DX 0.000376294 1.25304e-06 DU -0.670405 6.30592e-06 DUDX -3562.3 -3.72127 8.12141 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 1508.3496 1747.8116 2962.5907 175.1085 -37.7527 -716.7287 0.0000 20349.2900 0.0000 25988.6691 0.0000 25988.6691 25988.6691 0.0000 LINE MINIMIZER BRACKET: DX 2.66337e-07 9.86703e-07 DU -4.27423e-05 4.90482e-05 DUDX -3.72127 -1.20404 8.12141 LINE MINIMIZER REDUCING GRADIENT FROM 3101.15 TO 3.10115 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 1509.5968 1749.0171 2966.3898 176.0615 -37.7415 -715.7858 0.0000 20347.2241 0.0000 25994.7621 0.0000 25994.7621 25994.7621 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192295 DU 0 6.09307 DUDX -3101.15 -3101.15 9456.02 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 1508.0946 1747.7311 2962.4675 175.2169 -37.7502 -716.5929 0.0000 20348.7633 0.0000 25987.9302 0.0000 25987.9302 25987.9302 0.0000 LINE MINIMIZER BRACKET: DX 0.000475565 0.00144738 DU -0.738904 6.83198 DUDX -3101.15 -5.19743 9456.02 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 1508.0901 1747.7560 2962.5687 175.2665 -37.7494 -716.5390 0.0000 20348.6049 0.0000 25987.9977 0.0000 25987.9977 25987.9977 0.0000 LINE MINIMIZER BRACKET: DX 0.000475565 0.000144738 DU -0.738904 0.0675417 DUDX -3101.15 -5.19743 938.164 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 1508.0926 1747.7326 2962.4747 175.2215 -37.7502 -716.5878 0.0000 20348.7475 0.0000 25987.9309 0.0000 25987.9309 25987.9309 0.0000 LINE MINIMIZER BRACKET: DX 0.000475565 1.44738e-05 DU -0.738904 0.000721436 DUDX -3101.15 -5.19743 89.1146 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 1508.0943 1747.7313 2962.4682 175.2174 -37.7502 -716.5924 0.0000 20348.7618 0.0000 25987.9302 0.0000 25987.9302 25987.9302 0.0000 LINE MINIMIZER BRACKET: DX 0.000475565 1.44738e-06 DU -0.738904 8.44863e-05 DUDX -3101.15 -5.19743 4.23353 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 1508.0945 1747.7312 2962.4676 175.2169 -37.7502 -716.5929 0.0000 20348.7632 0.0000 25987.9302 0.0000 25987.9302 25987.9302 0.0000 LINE MINIMIZER BRACKET: DX 0.000475565 1.44738e-07 DU -0.738904 7.49234e-05 DUDX -3101.15 -5.19743 -4.25427 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 1508.0946 1747.7311 2962.4675 175.2169 -37.7502 -716.5929 0.0000 20348.7633 0.0000 25987.9302 0.0000 25987.9302 25987.9302 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3363.42 TO 3.36342 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 1512.9483 1749.3030 2966.2790 176.3136 -37.7435 -717.8940 0.0000 20346.6970 0.0000 25995.9035 0.0000 25995.9035 25995.9035 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00181758 DU 0 7.9733 DUDX -3363.42 -3363.42 12132.2 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 1508.5698 1747.6768 2962.1456 175.3425 -37.7491 -717.0164 0.0000 20348.2983 0.0000 25987.2674 0.0000 25987.2674 25987.2674 0.0000 LINE MINIMIZER BRACKET: DX 0.000394396 0.00142318 DU -0.662783 8.63608 DUDX -3363.42 1.3195 12132.2 LINE MINIMIZER REDUCING GRADIENT FROM 3533.56 TO 3.53356 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 1512.6630 1749.3662 2967.0264 174.4679 -37.7332 -715.3736 0.0000 20346.0908 0.0000 25996.5077 0.0000 25996.5077 25996.5077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175839 DU 0 9.24029 DUDX -3533.56 -3533.56 14038.9 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 1508.8811 1747.6315 2961.8506 175.0179 -37.7462 -716.8286 0.0000 20347.8369 0.0000 25986.6432 0.0000 25986.6432 25986.6432 0.0000 LINE MINIMIZER BRACKET: DX 0.000353494 0.0014049 DU -0.624151 9.86445 DUDX -3533.56 1.636 14038.9 LINE MINIMIZER REDUCING GRADIENT FROM 2796.92 TO 2.79692 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 1506.0329 1749.1775 2964.4042 176.4770 -37.7134 -709.4374 0.0000 20345.2793 0.0000 25994.2201 0.0000 25994.2201 25994.2201 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022434 DU 0 7.57688 DUDX -2796.92 -2796.92 9569.55 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 1507.5136 1747.5538 2961.4723 175.2226 -37.7391 -715.3283 0.0000 20347.2363 0.0000 25985.9312 0.0000 25985.9312 25985.9312 0.0000 LINE MINIMIZER BRACKET: DX 0.000508122 0.00173528 DU -0.711988 8.28887 DUDX -2796.92 -5.01059 9569.55 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 1507.1436 1747.5846 2961.4712 175.3094 -37.7366 -714.7928 0.0000 20347.0338 0.0000 25986.0132 0.0000 25986.0132 25986.0132 0.0000 LINE MINIMIZER BRACKET: DX 0.000508122 0.000173528 DU -0.711988 0.0819151 DUDX -2796.92 -5.01059 949.572 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 1507.4744 1747.5555 2961.4692 175.2309 -37.7389 -715.2752 0.0000 20347.2160 0.0000 25985.9319 0.0000 25985.9319 25985.9319 0.0000 LINE MINIMIZER BRACKET: DX 0.000508122 1.73528e-05 DU -0.711988 0.000679102 DUDX -2796.92 -5.01059 90.4205 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 1507.5097 1747.5539 2961.4719 175.2234 -37.7391 -715.3230 0.0000 20347.2343 0.0000 25985.9313 0.0000 25985.9313 25985.9313 0.0000 LINE MINIMIZER BRACKET: DX 0.000508122 1.73528e-06 DU -0.711988 4.28403e-05 DUDX -2796.92 -5.01059 4.53227 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 1507.5132 1747.5538 2961.4722 175.2227 -37.7391 -715.3277 0.0000 20347.2362 0.0000 25985.9313 0.0000 25985.9313 25985.9313 0.0000 LINE MINIMIZER BRACKET: DX 0.000508122 1.73528e-07 DU -0.711988 1.52753e-05 DUDX -2796.92 -5.01059 -4.05628 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 1507.5136 1747.5538 2961.4723 175.2226 -37.7391 -715.3283 0.0000 20347.2363 0.0000 25985.9312 0.0000 25985.9312 25985.9312 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2741.03 TO 2.74103 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 1516.6048 1749.8862 2967.4871 176.6626 -37.6912 -721.7204 0.0000 20344.6422 0.0000 25995.8715 0.0000 25995.8715 25995.8715 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00226279 DU 0 9.94029 DUDX -2741.03 -2741.03 11531.4 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 1508.7134 1747.6515 2961.3448 175.3560 -37.7302 -716.7198 0.0000 20346.7196 0.0000 25985.3353 0.0000 25985.3353 25985.3353 0.0000 LINE MINIMIZER BRACKET: DX 0.000434709 0.00182808 DU -0.595967 10.5363 DUDX -2741.03 -0.653231 11531.4 LINE MINIMIZER REDUCING GRADIENT FROM 3209.17 TO 3.20917 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 1512.5299 1748.9874 2965.7843 175.4617 -37.6810 -718.4009 0.0000 20344.5688 0.0000 25991.2502 0.0000 25991.2502 25991.2502 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188311 DU 0 5.91488 DUDX -3209.17 -3209.17 9512.68 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 1509.0991 1747.6102 2961.4236 175.2665 -37.7182 -717.2666 0.0000 20346.1554 0.0000 25984.5701 0.0000 25984.5701 25984.5701 0.0000 LINE MINIMIZER BRACKET: DX 0.000475828 0.00140728 DU -0.765203 6.68009 DUDX -3209.17 -6.12997 9512.68 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 1509.2879 1747.6470 2961.5821 175.2551 -37.7145 -717.4127 0.0000 20345.9910 0.0000 25984.6359 0.0000 25984.6359 25984.6359 0.0000 LINE MINIMIZER BRACKET: DX 0.000475828 0.000140728 DU -0.765203 0.0658775 DUDX -3209.17 -6.12997 942.496 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 1509.1164 1747.6129 2961.4367 175.2651 -37.7178 -717.2816 0.0000 20346.1389 0.0000 25984.5706 0.0000 25984.5706 25984.5706 0.0000 LINE MINIMIZER BRACKET: DX 0.000475828 1.40728e-05 DU -0.765203 0.000544098 DUDX -3209.17 -6.12997 88.7057 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 1509.1008 1747.6105 2961.4249 175.2664 -37.7181 -717.2681 0.0000 20346.1537 0.0000 25984.5700 0.0000 25984.5700 25984.5700 0.0000 LINE MINIMIZER BRACKET: DX 1.40728e-06 1.26655e-05 DU -6.54225e-05 0.000609521 DUDX -6.12997 3.35319 88.7057 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 1509.1006 1747.6104 2961.4248 175.2664 -37.7181 -717.2680 0.0000 20346.1539 0.0000 25984.5700 0.0000 25984.5700 25984.5700 0.0000 LINE MINIMIZER BRACKET: DX 1.40728e-07 1.26655e-05 DU -2.44005e-05 0.000609521 DUDX 2.40489 3.35319 88.7057 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 1509.1008 1747.6105 2961.4249 175.2664 -37.7181 -717.2681 0.0000 20346.1537 0.0000 25984.5700 0.0000 25984.5700 25984.5700 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3748.5 TO 3.7485 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 1507.2074 1747.7569 2963.5494 176.8705 -37.6748 -713.9125 0.0000 20344.6424 0.0000 25988.4393 0.0000 25988.4393 25988.4393 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157514 DU 0 3.86927 DUDX -3748.5 -3748.5 8683.01 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 1508.0290 1747.2908 2961.1661 175.6455 -37.7054 -716.4243 0.0000 20345.6748 0.0000 25983.6765 0.0000 25983.6765 25983.6765 0.0000 LINE MINIMIZER BRACKET: DX 0.000475781 0.00109936 DU -0.893526 4.76279 DUDX -3748.5 -6.12365 8683.01 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 1507.8426 1747.2617 2961.2175 175.7461 -37.7025 -716.2087 0.0000 20345.5667 0.0000 25983.7234 0.0000 25983.7234 25983.7234 0.0000 LINE MINIMIZER BRACKET: DX 0.000475781 0.000109936 DU -0.893526 0.0469688 DUDX -3748.5 -6.12365 859.828 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 1508.0093 1747.2872 2961.1694 175.6553 -37.7051 -716.4031 0.0000 20345.6640 0.0000 25983.6769 0.0000 25983.6769 25983.6769 0.0000 LINE MINIMIZER BRACKET: DX 0.000475781 1.09936e-05 DU -0.893526 0.000427251 DUDX -3748.5 -6.12365 80.4484 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 1508.0270 1747.2905 2961.1664 175.6464 -37.7054 -716.4222 0.0000 20345.6738 0.0000 25983.6765 0.0000 25983.6765 25983.6765 0.0000 LINE MINIMIZER BRACKET: DX 1.09936e-06 9.89421e-06 DU -5.35303e-06 0.000432604 DUDX -6.12365 2.53326 80.4484 LINE MINIMIZER REDUCING GRADIENT FROM 3755.96 TO 3.75596 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 1512.4874 1749.2252 2961.9729 177.1154 -37.7017 -720.1666 0.0000 20344.5822 0.0000 25987.5147 0.0000 25987.5147 25987.5147 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155869 DU 0 3.83827 DUDX -3755.96 -3755.96 8714.37 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 1508.8229 1747.5435 2960.5078 175.9838 -37.7047 -717.6839 0.0000 20345.3199 0.0000 25982.7895 0.0000 25982.7895 25982.7895 0.0000 LINE MINIMIZER BRACKET: DX 0.000470725 0.00108796 DU -0.887013 4.72528 DUDX -3755.96 -10.4658 8714.37 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 1509.0745 1747.6427 2960.4667 176.0748 -37.7045 -717.9595 0.0000 20345.2408 0.0000 25982.8355 0.0000 25982.8355 25982.8355 0.0000 LINE MINIMIZER BRACKET: DX 0.000470725 0.000108796 DU -0.887013 0.0460762 DUDX -3755.96 -10.4658 857.178 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 1508.8469 1747.5528 2960.5018 175.9927 -37.7047 -717.7117 0.0000 20345.3120 0.0000 25982.7898 0.0000 25982.7898 25982.7898 0.0000 LINE MINIMIZER BRACKET: DX 0.000470725 1.08796e-05 DU -0.887013 0.000382546 DUDX -3755.96 -10.4658 76.2633 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 1508.8257 1747.5446 2960.5071 175.9848 -37.7047 -717.6871 0.0000 20345.3191 0.0000 25982.7895 0.0000 25982.7895 25982.7895 0.0000 LINE MINIMIZER BRACKET: DX 0.000470725 1.24776e-06 DU -0.887013 4.86495e-05 DUDX -3755.96 -10.4658 -0.519368 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 1508.8229 1747.5435 2960.5078 175.9838 -37.7047 -717.6839 0.0000 20345.3199 0.0000 25982.7895 0.0000 25982.7895 25982.7895 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3914.64 TO 3.91464 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 1512.2156 1746.4655 2965.1763 177.1911 -37.7139 -720.4902 0.0000 20344.3797 0.0000 25987.2241 0.0000 25987.2241 25987.2241 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151268 DU 0 4.43468 DUDX -3914.64 -3914.64 9801.85 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 1509.2605 1746.9147 2960.8321 176.2186 -37.7078 -718.6016 0.0000 20345.0245 0.0000 25981.9410 0.0000 25981.9410 25981.9410 0.0000 LINE MINIMIZER BRACKET: DX 0.000432466 0.00108021 DU -0.848448 5.28313 DUDX -3914.64 -7.33912 9801.85 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 1509.4360 1746.7976 2961.0395 176.2911 -37.7085 -718.8165 0.0000 20344.9538 0.0000 25981.9931 0.0000 25981.9931 25981.9931 0.0000 LINE MINIMIZER BRACKET: DX 0.000432466 0.000108021 DU -0.848448 0.0520459 DUDX -3914.64 -7.33912 970.325 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 1509.2768 1746.9023 2960.8505 176.2256 -37.7078 -718.6233 0.0000 20345.0173 0.0000 25981.9414 0.0000 25981.9414 25981.9414 0.0000 LINE MINIMIZER BRACKET: DX 0.000432466 1.08021e-05 DU -0.848448 0.000420975 DUDX -3914.64 -7.33912 90.3999 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 1509.2621 1746.9135 2960.8339 176.2193 -37.7078 -718.6037 0.0000 20345.0238 0.0000 25981.9410 0.0000 25981.9410 25981.9410 0.0000 LINE MINIMIZER BRACKET: DX 0.000432466 1.08021e-06 DU -0.848448 2.28027e-05 DUDX -3914.64 -7.33912 2.43452 LINE MINIMIZER REDUCING GRADIENT FROM 3930.88 TO 3.93088 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 1504.5438 1747.7090 2965.2053 176.2030 -37.7071 -714.2203 0.0000 20343.9471 0.0000 25985.6808 0.0000 25985.6808 25985.6808 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00148424 DU 0 3.73981 DUDX -3930.88 -3930.88 8984.05 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 1507.3197 1746.8282 2961.2563 176.1030 -37.7081 -717.4144 0.0000 20344.6663 0.0000 25981.0511 0.0000 25981.0511 25981.0511 0.0000 LINE MINIMIZER BRACKET: DX 0.000452239 0.001032 DU -0.889977 4.62979 DUDX -3930.88 -3.81389 8984.05 LINE MINIMIZER REDUCING GRADIENT FROM 3681.4 TO 3.6814 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 1512.1426 1748.2210 2962.3491 178.2869 -37.7001 -721.9478 0.0000 20343.7741 0.0000 25985.1258 0.0000 25985.1258 25985.1258 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156614 DU 0 4.07473 DUDX -3681.4 -3681.4 8906.89 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 1508.1653 1746.9011 2960.7188 176.6285 -37.7062 -718.8780 0.0000 20344.3752 0.0000 25980.2047 0.0000 25980.2047 25980.2047 0.0000 LINE MINIMIZER BRACKET: DX 0.000458812 0.00110733 DU -0.84637 4.9211 DUDX -3681.4 -6.69244 8906.89 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 1508.4397 1746.9602 2960.6954 176.7695 -37.7057 -719.2145 0.0000 20344.3084 0.0000 25980.2531 0.0000 25980.2531 25980.2531 0.0000 LINE MINIMIZER BRACKET: DX 0.000458812 0.000110733 DU -0.84637 0.0483878 DUDX -3681.4 -6.69244 881.625 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 1508.1915 1746.9062 2960.7146 176.6424 -37.7061 -718.9119 0.0000 20344.3684 0.0000 25980.2051 0.0000 25980.2051 25980.2051 0.0000 LINE MINIMIZER BRACKET: DX 0.000458812 1.10733e-05 DU -0.84637 0.000394188 DUDX -3681.4 -6.69244 82.1135 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 1508.1679 1746.9016 2960.7183 176.6299 -37.7062 -718.8814 0.0000 20344.3745 0.0000 25980.2047 0.0000 25980.2047 25980.2047 0.0000 LINE MINIMIZER BRACKET: DX 0.000458812 1.10733e-06 DU -0.84637 1.20812e-05 DUDX -3681.4 -6.69244 2.18788 LINE MINIMIZER REDUCING GRADIENT FROM 3410.65 TO 3.41065 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 1511.7606 1747.5952 2964.7381 177.8417 -37.7077 -720.9948 0.0000 20343.5747 0.0000 25986.8077 0.0000 25986.8077 25986.8077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167134 DU 0 6.60305 DUDX -3410.65 -3410.65 11325.5 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 1508.5541 1746.7787 2960.4874 176.7922 -37.7069 -719.5245 0.0000 20344.1626 0.0000 25979.5436 0.0000 25979.5436 25979.5436 0.0000 LINE MINIMIZER BRACKET: DX 0.000387177 0.00128416 DU -0.661064 7.26411 DUDX -3410.65 -3.41735 11325.5 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 1508.7416 1746.7757 2960.5653 176.8618 -37.7071 -719.7174 0.0000 20344.0958 0.0000 25979.6158 0.0000 25979.6158 25979.6158 0.0000 LINE MINIMIZER BRACKET: DX 0.000387177 0.000128416 DU -0.661064 0.0721504 DUDX -3410.65 -3.41735 1127.28 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 1508.5715 1746.7776 2960.4917 176.7988 -37.7070 -719.5442 0.0000 20344.1558 0.0000 25979.5443 0.0000 25979.5443 25979.5443 0.0000 LINE MINIMIZER BRACKET: DX 0.000387177 1.28416e-05 DU -0.661064 0.000630074 DUDX -3410.65 -3.41735 109.636 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 1508.5558 1746.7786 2960.4878 176.7929 -37.7069 -719.5264 0.0000 20344.1619 0.0000 25979.5436 0.0000 25979.5436 25979.5436 0.0000 LINE MINIMIZER BRACKET: DX 1.28416e-06 1.15574e-05 DU -7.64735e-05 0.000706547 DUDX -3.41735 7.88786 109.636 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 1508.5556 1746.7786 2960.4877 176.7928 -37.7069 -719.5262 0.0000 20344.1619 0.0000 25979.5436 0.0000 25979.5436 25979.5436 0.0000 LINE MINIMIZER BRACKET: DX 1.28416e-07 1.15574e-05 DU -9.41582e-06 0.000706547 DUDX 6.75727 7.88786 109.636 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 1508.5558 1746.7786 2960.4878 176.7929 -37.7069 -719.5264 0.0000 20344.1619 0.0000 25979.5436 0.0000 25979.5436 25979.5436 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3875.86 TO 3.87586 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 1509.8238 1745.1999 2964.3701 176.2260 -37.7107 -718.2862 0.0000 20343.6522 0.0000 25983.2749 0.0000 25983.2749 25983.2749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145938 DU 0 3.73137 DUDX -3875.86 -3875.86 8976.19 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 1508.4080 1745.9597 2960.8043 176.5232 -37.7085 -719.2713 0.0000 20343.9775 0.0000 25978.6929 0.0000 25978.6929 25978.6929 0.0000 LINE MINIMIZER BRACKET: DX 0.000439658 0.00101972 DU -0.850662 4.58203 DUDX -3875.86 4.56875 8976.19 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 1508.4022 1746.0283 2960.7394 176.5463 -37.7084 -719.3014 0.0000 20343.9948 0.0000 25978.7012 0.0000 25978.7012 25978.7012 0.0000 LINE MINIMIZER BRACKET: DX 4.39658e-05 0.00101972 DU -0.00832437 4.58203 DUDX -383.1 4.56875 8976.19 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 1508.4072 1745.9664 2960.7975 176.5255 -37.7085 -719.2744 0.0000 20343.9792 0.0000 25978.6929 0.0000 25978.6929 25978.6929 0.0000 LINE MINIMIZER BRACKET: DX 4.39658e-06 0.00101972 DU -3.92671e-05 4.58203 DUDX -34.1946 4.56875 8976.19 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 1508.4079 1745.9609 2960.8031 176.5236 -37.7085 -719.2718 0.0000 20343.9778 0.0000 25978.6929 0.0000 25978.6929 25978.6929 0.0000 LINE MINIMIZER BRACKET: DX 7.43956e-07 0.00101972 DU -2.40703e-05 4.58203 DUDX -1.99048 4.56875 8976.19 LINE MINIMIZER REDUCING GRADIENT FROM 3585.91 TO 3.58591 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 1510.0344 1743.4547 2965.8131 176.9143 -37.7174 -718.5239 0.0000 20343.7422 0.0000 25983.7174 0.0000 25983.7174 25983.7174 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157597 DU 0 5.02448 DUDX -3585.91 -3585.91 9967.92 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 1508.3961 1744.9883 2961.0425 176.5017 -37.7113 -719.1597 0.0000 20343.8873 0.0000 25977.9449 0.0000 25977.9449 25977.9449 0.0000 LINE MINIMIZER BRACKET: DX 0.000417126 0.00115885 DU -0.748059 5.77254 DUDX -3585.91 -0.824064 9967.92 LINE MINIMIZER REDUCING GRADIENT FROM 3903.21 TO 3.90321 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 1513.8550 1745.0549 2964.0241 178.1688 -37.7119 -722.9243 0.0000 20343.9249 0.0000 25984.3916 0.0000 25984.3916 25984.3916 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014447 DU 0 6.44672 DUDX -3903.21 -3903.21 12839.1 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 1509.1839 1744.6996 2960.5936 176.7712 -37.7119 -720.1200 0.0000 20343.8702 0.0000 25977.2866 0.0000 25977.2866 25977.2866 0.0000 LINE MINIMIZER BRACKET: DX 0.000337036 0.00110766 DU -0.658233 7.10495 DUDX -3903.21 -2.64958 12839.1 LINE MINIMIZER REDUCING GRADIENT FROM 3389.17 TO 3.38917 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 1513.8372 1743.6936 2964.6586 177.8263 -37.6891 -724.0546 0.0000 20344.3357 0.0000 25982.6077 0.0000 25982.6077 25982.6077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166258 DU 0 5.32107 DUDX -3389.17 -3389.17 9794.33 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 1509.8118 1744.1079 2960.6919 176.9279 -37.7065 -721.2334 0.0000 20343.9623 0.0000 25976.5620 0.0000 25976.5620 25976.5620 0.0000 LINE MINIMIZER BRACKET: DX 0.000427544 0.00123503 DU -0.724678 6.04575 DUDX -3389.17 -0.722106 9794.33 LINE MINIMIZER REDUCING GRADIENT FROM 3107.11 TO 3.10711 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 1507.0178 1744.3239 2964.4587 177.3162 -37.6794 -717.6372 0.0000 20345.1076 0.0000 25982.9076 0.0000 25982.9076 25982.9076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00181163 DU 0 6.34566 DUDX -3107.11 -3107.11 10139.5 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 1508.6354 1743.8011 2960.5646 176.9068 -37.7005 -720.5139 0.0000 20344.2051 0.0000 25975.8986 0.0000 25975.8986 25975.8986 0.0000 LINE MINIMIZER BRACKET: DX 0.0004258 0.00138583 DU -0.663371 7.00903 DUDX -3107.11 -7.6282 10139.5 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 1508.3213 1743.7486 2960.6569 176.9148 -37.6985 -720.2632 0.0000 20344.2876 0.0000 25975.9675 0.0000 25975.9675 25975.9675 0.0000 LINE MINIMIZER BRACKET: DX 0.0004258 0.000138583 DU -0.663371 0.0689423 DUDX -3107.11 -7.6282 1002.73 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 1508.6025 1743.7948 2960.5708 176.9073 -37.7003 -720.4892 0.0000 20344.2134 0.0000 25975.8992 0.0000 25975.8992 25975.8992 0.0000 LINE MINIMIZER BRACKET: DX 0.0004258 1.38583e-05 DU -0.663371 0.000635603 DUDX -3107.11 -7.6282 93.3706 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 1508.6321 1743.8004 2960.5652 176.9069 -37.7005 -720.5115 0.0000 20344.2059 0.0000 25975.8986 0.0000 25975.8986 25975.8986 0.0000 LINE MINIMIZER BRACKET: DX 1.38583e-06 1.24725e-05 DU -2.00014e-05 0.000655604 DUDX -7.6282 2.47126 93.3706 LINE MINIMIZER REDUCING GRADIENT FROM 3044.95 TO 3.04495 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 1511.6556 1741.3344 2966.1254 177.8274 -37.6649 -722.6962 0.0000 20345.8550 0.0000 25982.4369 0.0000 25982.4369 25982.4369 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184653 DU 0 6.53829 DUDX -3044.95 -3044.95 10133.9 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 1508.7706 1742.8495 2960.9363 177.0076 -37.6927 -721.1844 0.0000 20344.5613 0.0000 25975.2482 0.0000 25975.2482 25975.2482 0.0000 LINE MINIMIZER BRACKET: DX 0.000426872 0.00141966 DU -0.650381 7.18867 DUDX -3044.95 -1.89069 10133.9 LINE MINIMIZER REDUCING GRADIENT FROM 3210.35 TO 3.21035 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 1511.0295 1741.8106 2967.2330 178.0107 -37.6709 -722.8867 0.0000 20346.2859 0.0000 25983.8122 0.0000 25983.8122 25983.8122 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175423 DU 0 8.56401 DUDX -3210.35 -3210.35 12994.8 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 1508.7030 1742.2980 2961.0928 177.0900 -37.6888 -721.6865 0.0000 20344.8801 0.0000 25974.6887 0.0000 25974.6887 25974.6887 0.0000 LINE MINIMIZER BRACKET: DX 0.000347969 0.00140627 DU -0.559529 9.12353 DUDX -3210.35 -5.51387 12994.8 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 1508.7478 1742.1236 2961.3092 177.1397 -37.6871 -721.8663 0.0000 20345.0120 0.0000 25974.7789 0.0000 25974.7789 25974.7789 0.0000 LINE MINIMIZER BRACKET: DX 0.000347969 0.000140627 DU -0.559529 0.0902834 DUDX -3210.35 -5.51387 1290.96 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 1508.7056 1742.2793 2961.1105 177.0946 -37.6886 -721.7051 0.0000 20344.8932 0.0000 25974.6895 0.0000 25974.6895 25974.6895 0.0000 LINE MINIMIZER BRACKET: DX 0.000347969 1.40627e-05 DU -0.559529 0.000813403 DUDX -3210.35 -5.51387 124.098 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 1508.7032 1742.2961 2961.0946 177.0905 -37.6887 -721.6883 0.0000 20344.8814 0.0000 25974.6886 0.0000 25974.6886 25974.6886 0.0000 LINE MINIMIZER BRACKET: DX 1.40627e-06 1.26564e-05 DU -3.96846e-05 0.000853087 DUDX -5.51387 7.44699 124.098 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 1508.7032 1742.2963 2961.0944 177.0905 -37.6887 -721.6881 0.0000 20344.8813 0.0000 25974.6887 0.0000 25974.6887 25974.6887 0.0000 LINE MINIMIZER BRACKET: DX 1.46809e-07 1.26564e-05 DU -4.32135e-05 0.000853087 DUDX 6.09386 7.44699 124.098 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 1508.7032 1742.2961 2961.0946 177.0905 -37.6887 -721.6883 0.0000 20344.8814 0.0000 25974.6886 0.0000 25974.6886 25974.6886 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2594.7 TO 2.5947 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 1508.4661 1742.4334 2965.3509 178.6641 -37.6838 -721.5196 0.0000 20345.9767 0.0000 25981.6878 0.0000 25981.6878 25981.6878 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215168 DU 0 6.99919 DUDX -2594.7 -2594.7 9111.01 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 1508.0256 1741.9427 2961.1155 177.3193 -37.6881 -721.7455 0.0000 20345.0990 0.0000 25974.0686 0.0000 25974.0686 25974.0686 0.0000 LINE MINIMIZER BRACKET: DX 0.000477372 0.0016743 DU -0.620004 7.61919 DUDX -2594.7 -2.63168 9111.01 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 1507.8722 1741.8706 2961.2475 177.4159 -37.6878 -721.7528 0.0000 20345.1788 0.0000 25974.1444 0.0000 25974.1444 25974.1444 0.0000 LINE MINIMIZER BRACKET: DX 0.000477372 0.00016743 DU -0.620004 0.0757473 DUDX -2594.7 -2.63168 906.996 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 1508.0083 1741.9343 2961.1258 177.3286 -37.6881 -721.7466 0.0000 20345.1069 0.0000 25974.0693 0.0000 25974.0693 25974.0693 0.0000 LINE MINIMIZER BRACKET: DX 0.000477372 1.6743e-05 DU -0.620004 0.000686422 DUDX -2594.7 -2.63168 88.3172 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 1508.0239 1741.9418 2961.1165 177.3203 -37.6881 -721.7456 0.0000 20345.0998 0.0000 25974.0686 0.0000 25974.0686 25974.0686 0.0000 LINE MINIMIZER BRACKET: DX 1.6743e-06 1.50687e-05 DU -5.79911e-06 0.000692221 DUDX -2.63168 6.46318 88.3172 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 1508.0244 1741.9421 2961.1162 177.3200 -37.6881 -721.7456 0.0000 20345.0996 0.0000 25974.0686 0.0000 25974.0686 25974.0686 0.0000 LINE MINIMIZER BRACKET: DX 1.12925e-06 5.45058e-07 DU -1.5251e-05 9.45193e-06 DUDX -2.63168 3.50231 6.46318 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 1508.0246 1741.9422 2961.1161 177.3199 -37.6881 -721.7456 0.0000 20345.0995 0.0000 25974.0686 0.0000 25974.0686 25974.0686 0.0000 LINE MINIMIZER BRACKET: DX 1.01298e-06 1.16269e-07 DU -2.99568e-05 1.47058e-05 DUDX -2.63168 2.87084 3.50231 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 1508.0247 1741.9422 2961.1160 177.3199 -37.6881 -721.7456 0.0000 20345.0995 0.0000 25974.0686 0.0000 25974.0686 25974.0686 0.0000 LINE MINIMIZER BRACKET: DX 1.01298e-07 1.16269e-07 DU -4.36782e-05 1.47058e-05 DUDX 2.32058 2.87084 3.50231 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 1508.0246 1741.9422 2961.1161 177.3199 -37.6881 -721.7456 0.0000 20345.0995 0.0000 25974.0686 0.0000 25974.0686 25974.0686 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2344.82 TO 2.34482 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 1509.6674 1744.4225 2964.8858 178.3482 -37.6740 -725.1539 0.0000 20345.2650 0.0000 25979.7611 0.0000 25979.7611 25979.7611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00231821 DU 0 5.69249 DUDX -2344.82 -2344.82 7253.15 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 1507.8669 1742.1506 2961.1423 177.4655 -37.6851 -722.6482 0.0000 20345.1134 0.0000 25973.4053 0.0000 25973.4053 25973.4053 0.0000 LINE MINIMIZER BRACKET: DX 0.000566183 0.00175203 DU -0.663271 6.35576 DUDX -2344.82 1.20939 7253.15 LINE MINIMIZER REDUCING GRADIENT FROM 3090.4 TO 3.0904 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 1513.0972 1745.2983 2967.1855 178.0817 -37.6628 -730.3900 0.0000 20344.9797 0.0000 25980.5895 0.0000 25980.5895 25980.5895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173426 DU 0 7.18418 DUDX -3090.4 -3090.4 11354.7 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 1508.5698 1742.4885 2961.2950 177.4823 -37.6808 -724.3815 0.0000 20345.0606 0.0000 25972.8339 0.0000 25972.8339 25972.8339 0.0000 LINE MINIMIZER BRACKET: DX 0.000370498 0.00136376 DU -0.571404 7.75559 DUDX -3090.4 5.13612 11354.7 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 1508.4894 1742.4465 2961.2518 177.4778 -37.6812 -724.2102 0.0000 20345.0653 0.0000 25972.8395 0.0000 25972.8395 25972.8395 0.0000 LINE MINIMIZER BRACKET: DX 3.70498e-05 0.00136376 DU -0.00556068 7.75559 DUDX -304.227 5.13612 11354.7 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 1508.5617 1742.4842 2961.2904 177.4818 -37.6808 -724.3644 0.0000 20345.0611 0.0000 25972.8340 0.0000 25972.8340 25972.8340 0.0000 LINE MINIMIZER BRACKET: DX 3.70498e-06 0.00136376 DU -6.93879e-05 7.75559 DUDX -25.7984 5.13612 11354.7 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 1508.5689 1742.4880 2961.2945 177.4823 -37.6808 -724.3797 0.0000 20345.0606 0.0000 25972.8339 0.0000 25972.8339 25972.8339 0.0000 LINE MINIMIZER BRACKET: DX 3.30629e-06 3.98695e-07 DU -0.000111498 4.21103e-05 DUDX -25.7984 1.80722 5.13612 LINE MINIMIZER REDUCING GRADIENT FROM 3291.02 TO 3.29102 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 1510.5043 1744.2125 2964.6906 178.7163 -37.6647 -727.1189 0.0000 20344.7033 0.0000 25978.0435 0.0000 25978.0435 25978.0435 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160517 DU 0 5.20959 DUDX -3291.02 -3291.02 9790.19 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 1508.5445 1742.5714 2961.2699 177.6752 -37.6772 -725.1586 0.0000 20344.9433 0.0000 25972.1685 0.0000 25972.1685 25972.1685 0.0000 LINE MINIMIZER BRACKET: DX 0.000404087 0.00120108 DU -0.665332 5.87492 DUDX -3291.02 -1.96017 9790.19 LINE MINIMIZER REDUCING GRADIENT FROM 2441.57 TO 2.44157 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 1504.3276 1743.8216 2965.2218 178.7532 -37.6514 -721.4898 0.0000 20345.0558 0.0000 25978.0388 0.0000 25978.0388 25978.0388 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00210862 DU 0 5.87023 DUDX -2441.57 -2441.57 8015.95 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 1507.0162 1742.5102 2961.3407 177.8255 -37.6716 -724.3984 0.0000 20344.9443 0.0000 25971.5668 0.0000 25971.5668 25971.5668 0.0000 LINE MINIMIZER BRACKET: DX 0.000492619 0.001616 DU -0.601752 6.47199 DUDX -2441.57 -1.41667 8015.95 LINE MINIMIZER REDUCING GRADIENT FROM 2616.47 TO 2.61647 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 1516.0728 1744.2090 2967.4727 177.7187 -37.6344 -734.5183 0.0000 20345.5028 0.0000 25978.8233 0.0000 25978.8233 25978.8233 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191227 DU 0 7.25657 DUDX -2616.47 -2616.47 10220.8 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 1508.3958 1742.5625 2961.6032 177.7023 -37.6644 -726.5805 0.0000 20345.0364 0.0000 25971.0554 0.0000 25971.0554 25971.0554 0.0000 LINE MINIMIZER BRACKET: DX 0.000390208 0.00152207 DU -0.511379 7.76794 DUDX -2616.47 -4.03734 10220.8 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 1508.9988 1742.6239 2961.8427 177.6684 -37.6615 -727.4152 0.0000 20345.0754 0.0000 25971.1324 0.0000 25971.1324 25971.1324 0.0000 LINE MINIMIZER BRACKET: DX 0.000390208 0.000152207 DU -0.511379 0.0769998 DUDX -2616.47 -4.03734 1015.82 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 1508.4544 1742.5676 2961.6237 177.6986 -37.6641 -726.6643 0.0000 20345.0403 0.0000 25971.0561 0.0000 25971.0561 25971.0561 0.0000 LINE MINIMIZER BRACKET: DX 0.000390208 1.52207e-05 DU -0.511379 0.000722638 DUDX -2616.47 -4.03734 97.9259 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 1508.4016 1742.5630 2961.6052 177.7019 -37.6644 -726.5888 0.0000 20345.0368 0.0000 25971.0554 0.0000 25971.0554 25971.0554 0.0000 LINE MINIMIZER BRACKET: DX 0.000390208 1.52207e-06 DU -0.511379 1.78586e-06 DUDX -2616.47 -4.03734 6.15854 LINE MINIMIZER REDUCING GRADIENT FROM 2656.25 TO 2.65625 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 1509.6992 1744.0155 2964.2230 179.4159 -37.6434 -728.6465 0.0000 20345.7658 0.0000 25976.8295 0.0000 25976.8295 25976.8295 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183391 DU 0 5.77413 DUDX -2656.25 -2656.25 8958.64 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 1508.2109 1742.5699 2961.3572 177.9899 -37.6600 -727.1501 0.0000 20345.1803 0.0000 25970.4981 0.0000 25970.4981 25970.4981 0.0000 LINE MINIMIZER BRACKET: DX 0.000419596 0.00141432 DU -0.557302 6.33143 DUDX -2656.25 -0.68668 8958.64 LINE MINIMIZER REDUCING GRADIENT FROM 2460.42 TO 2.46042 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 1503.2465 1743.3628 2964.5952 178.7201 -37.6325 -722.6096 0.0000 20345.6899 0.0000 25975.3724 0.0000 25975.3724 25975.3724 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00195247 DU 0 4.87428 DUDX -2460.42 -2460.42 7463.86 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 1506.5326 1742.4633 2961.3341 178.0690 -37.6536 -726.1262 0.0000 20345.2821 0.0000 25969.9012 0.0000 25969.9012 25969.9012 0.0000 LINE MINIMIZER BRACKET: DX 0.000484567 0.0014679 DU -0.59686 5.47114 DUDX -2460.42 -2.61189 7463.86 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 1506.0822 1742.4705 2961.4348 178.1062 -37.6516 -725.8027 0.0000 20345.3161 0.0000 25969.9555 0.0000 25969.9555 25969.9555 0.0000 LINE MINIMIZER BRACKET: DX 0.000484567 0.00014679 DU -0.59686 0.0543027 DUDX -2460.42 -2.61189 742.396 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 1506.4864 1742.4632 2961.3419 178.0724 -37.6534 -726.0942 0.0000 20345.2853 0.0000 25969.9017 0.0000 25969.9017 25969.9017 0.0000 LINE MINIMIZER BRACKET: DX 0.000484567 1.4679e-05 DU -0.59686 0.000428621 DUDX -2460.42 -2.61189 71.8822 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 1506.5280 1742.4632 2961.3349 178.0693 -37.6535 -726.1230 0.0000 20345.2824 0.0000 25969.9012 0.0000 25969.9012 25969.9012 0.0000 LINE MINIMIZER BRACKET: DX 1.4679e-06 1.32111e-05 DU -2.52394e-05 0.00045386 DUDX -2.61189 4.83744 71.8822 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 1506.5285 1742.4632 2961.3348 178.0693 -37.6535 -726.1234 0.0000 20345.2824 0.0000 25969.9012 0.0000 25969.9012 25969.9012 0.0000 LINE MINIMIZER BRACKET: DX 1.61152e-07 1.32111e-05 DU -2.80306e-05 0.00045386 DUDX 4.0196 4.83744 71.8822 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 1506.5280 1742.4632 2961.3349 178.0693 -37.6535 -726.1230 0.0000 20345.2824 0.0000 25969.9012 0.0000 25969.9012 25969.9012 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2678.75 TO 2.67875 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: 44.109, 0.0217037/step Wall: 44.3862, 0.0218429/step, 0 hours remaining, 82.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1506.5280 1742.4632 2961.3349 178.0693 -37.6535 -726.1230 0.0000 20345.2824 0.0000 25969.9012 0.0000 25969.9012 25969.9012 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, 82.910 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, 82.910 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 1506.5280 1742.4632 2961.3349 178.0693 -37.6535 -726.1230 0.0000 20345.2824 4395.0976 30364.9988 301.0363 25969.9012 30351.0851 301.0363 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 2394.0180 2891.8451 3244.9279 289.4181 -38.5550 -531.7424 0.0000 20442.0433 2630.3152 31322.2702 180.1599 28691.9550 31341.5969 169.8308 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 2506.8077 2955.6278 3304.8407 284.6980 -37.6677 -538.7089 0.0000 20508.0971 3021.7588 32005.4534 206.9713 28983.6947 32028.6205 195.8478 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 2472.1438 3083.6383 3285.8639 291.9191 -38.5720 -507.2324 0.0000 20535.2623 3327.0086 32450.0316 227.8790 29123.0230 32477.9729 215.6051 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 2631.5582 3171.6535 3309.0244 327.2731 -37.7668 -494.8971 0.0000 20532.2761 3353.6551 32792.7766 229.7041 29439.1215 32817.6161 229.1830 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 2600.5102 3204.2590 3334.7298 326.7969 -38.3258 -527.2933 0.0000 20571.4051 3595.5538 33067.6358 246.2726 29472.0820 33099.4786 239.7046 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 2634.8769 3236.4620 3356.4718 312.7603 -38.0717 -513.3115 0.0000 20635.8762 3725.0523 33350.1163 255.1425 29625.0640 33384.1177 250.5254 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 2704.5316 3225.7679 3394.6036 331.2627 -36.9933 -521.2902 0.0000 20572.2378 3796.2448 33466.3648 260.0187 29670.1200 33499.2083 257.6030 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 2721.1532 3336.5960 3388.7941 334.1819 -35.6369 -497.4444 0.0000 20566.9597 3874.4503 33689.0539 265.3753 29814.6036 33726.0755 263.4957 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 2756.4705 3356.5183 3372.0174 327.0893 -36.4175 -535.5331 0.0000 20568.0780 3952.9185 33761.1414 270.7498 29808.2229 33796.5783 270.1222 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: 57.9981, 0.0138532/step Wall: 58.3643, 0.0139417/step, 0.770666 hours remaining, 83.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 2752.2067 3341.0043 3383.3551 329.1284 -38.1137 -478.0980 0.0000 20532.6832 4003.9216 33826.0877 274.2432 29822.1662 33853.7268 271.4893 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, 83.184 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, 83.184 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 2708.9094 3297.1243 3377.0988 321.3502 -38.3239 -460.1527 0.0000 20578.7457 4047.0475 33831.7993 277.1971 29784.7519 33870.0881 273.8525 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 2825.0179 3364.7713 3371.0862 355.9150 -38.2256 -524.2096 0.0000 20597.5994 4034.8125 33986.7670 276.3591 29951.9545 34015.6636 274.0685 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 2802.7869 3392.1040 3376.6356 340.6821 -39.8751 -479.6193 0.0000 20558.4886 4090.3683 34041.5712 280.1643 29951.2028 34080.7200 280.8619 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 2764.1805 3370.7526 3365.6195 341.2604 -37.9362 -489.7492 0.0000 20574.1500 4137.4148 34025.6924 283.3867 29888.2776 34065.1358 280.2996 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 2801.2602 3378.8727 3353.0312 360.8779 -38.6524 -525.0613 0.0000 20638.9171 4109.1342 34078.3795 281.4496 29969.2453 34119.0992 279.5473 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 2805.7563 3371.9811 3368.6787 327.4453 -38.3181 -489.8183 0.0000 20622.6125 4177.8413 34146.1787 286.1556 29968.3375 34184.0419 281.8935 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 2796.9032 3385.3818 3353.9538 357.7581 -39.5391 -449.0695 0.0000 20625.8940 4173.9946 34205.2769 285.8922 30031.2822 34241.6705 285.8487 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 2832.4284 3498.5686 3365.3199 325.7560 -38.3873 -564.5567 0.0000 20587.2246 4200.2293 34206.5827 287.6891 30006.3534 34243.9316 286.9781 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 2853.3375 3387.3590 3391.9817 379.0708 -40.1205 -560.9201 0.0000 20600.7909 4197.1007 34208.6001 287.4748 30011.4994 34249.9179 286.9018 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: 71.4975, 0.0134995/step Wall: 71.9466, 0.0135823/step, 0.747025 hours remaining, 83.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 2826.2085 3480.5403 3399.9727 339.0590 -39.3711 -519.3623 0.0000 20586.7509 4277.4567 34351.2546 292.9786 30073.7979 34386.0182 288.9620 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, 83.184 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, 83.184 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 2865.6503 3390.5364 3374.8375 325.5836 -39.2111 -459.1322 0.0000 20606.8914 4241.6659 34306.8218 290.5272 30065.1559 34342.2487 290.9978 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 2851.8270 3476.8133 3364.6675 341.1427 -40.9149 -548.4900 0.0000 20597.3529 4288.5640 34330.9626 293.7394 30042.3985 34374.6486 292.1901 LDB: ============= START OF LOAD BALANCING ============== 76.3553 LDB: ============== END OF LOAD BALANCING =============== 76.3554 LDB: =============== DONE WITH MIGRATION ================ 76.3554 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 2867.8261 3500.6443 3389.9814 350.8680 -40.2236 -459.4504 0.0000 20526.5070 4267.9495 34404.1022 292.3275 30136.1527 34444.2566 292.7230 LDB: ============= START OF LOAD BALANCING ============== 77.8281 LDB: ============== END OF LOAD BALANCING =============== 77.8281 LDB: =============== DONE WITH MIGRATION ================ 77.8282 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 2853.1094 3531.5029 3369.9535 345.0605 -38.1361 -456.8470 0.0000 20549.0016 4188.5240 34342.1688 286.8873 30153.6448 34378.6398 292.1452 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 2884.5584 3443.2263 3380.8401 361.8294 -39.6601 -441.4756 0.0000 20526.1703 4266.1334 34381.6222 292.2031 30115.4889 34423.4231 293.3052 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 2848.1206 3519.6885 3402.5840 320.9320 -40.1193 -464.2706 0.0000 20517.2770 4313.1705 34417.3828 295.4248 30104.2123 34453.6159 294.9271 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 2890.3909 3475.4380 3413.0955 343.8380 -39.4538 -507.3208 0.0000 20544.2579 4239.3829 34359.6287 290.3708 30120.2457 34403.6638 292.7507 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 2907.2451 3446.2852 3357.7425 324.6342 -39.5912 -490.5988 0.0000 20536.0090 4394.5843 34436.3104 301.0011 30041.7260 34472.9969 295.3849 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 2927.4087 3422.4510 3401.7637 363.4033 -38.3640 -523.0935 0.0000 20560.1720 4307.7926 34421.5338 295.0565 30113.7412 34468.0310 295.4372 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: 85.592, 0.0140944/step Wall: 86.127, 0.0141804/step, 0.775985 hours remaining, 83.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 2911.8064 3470.6660 3367.3921 349.1716 -38.3176 -455.6850 0.0000 20554.5795 4291.8358 34451.4488 293.9635 30159.6130 34487.6016 295.8767 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, 83.352 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, 83.352 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 2903.2601 3530.8689 3360.5738 343.5368 -40.0987 -493.3922 0.0000 20530.5941 4316.3603 34451.7031 295.6433 30135.3428 34491.1246 297.3537 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 2924.4903 3479.7424 3383.1821 341.0015 -37.4967 -514.2146 0.0000 20560.9973 4326.4935 34464.1958 296.3374 30137.7023 34502.6929 296.4400 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 2956.4156 3487.0447 3396.3477 324.0252 -37.5506 -519.6456 0.0000 20594.6058 4307.1231 34508.3659 295.0106 30201.2428 34550.4608 296.6666 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 2898.9679 3475.5309 3390.5987 348.6282 -37.3599 -505.5284 0.0000 20574.9644 4351.7735 34497.5754 298.0689 30145.8019 34533.0120 299.4436 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 2858.8724 3476.4290 3399.3560 364.9465 -37.3226 -462.3416 0.0000 20587.4143 4341.0805 34528.4346 297.3365 30187.3542 34566.9912 298.1672 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 3016.7804 3456.1279 3389.8460 341.8048 -38.3137 -531.7104 0.0000 20587.7114 4230.3373 34452.5837 289.7513 30222.2464 34491.5594 298.4261 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 2946.7720 3560.3687 3400.8354 361.4400 -38.7867 -566.4551 0.0000 20470.6699 4309.8571 34444.7013 295.1979 30134.8442 34489.3452 296.0130 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 2924.1820 3434.8338 3376.4284 353.6191 -38.1990 -482.9518 0.0000 20513.2367 4301.0185 34382.1677 294.5925 30081.1492 34420.1081 295.7304 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 2833.8257 3510.7540 3335.5658 332.3628 -38.1503 -428.2228 0.0000 20561.5634 4384.2455 34491.9443 300.2930 30107.6987 34530.3831 296.3043 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: 99.1779, 0.013586/step Wall: 99.7977, 0.0136706/step, 0.744291 hours remaining, 83.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 2913.5241 3481.9086 3356.5734 333.2632 -38.1176 -503.6621 0.0000 20582.8239 4317.2209 34443.5344 295.7022 30126.3135 34481.5334 297.5679 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, 83.352 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 2920.6728 3418.2628 3365.1354 347.6403 -38.9262 -531.5080 0.0000 20606.1657 4382.6212 34470.0640 300.1817 30087.4429 34506.9863 296.8926 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 2883.8372 3520.2426 3351.4144 353.5239 -37.7503 -508.7293 0.0000 20551.8395 4294.0099 34408.3879 294.1124 30114.3780 34447.3095 297.3710 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 2889.7820 3483.9743 3372.7524 317.2524 -38.0513 -495.2621 0.0000 20545.5627 4314.0488 34390.0592 295.4850 30076.0105 34427.7871 296.3482 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 2937.5007 3452.3103 3338.4758 343.3505 -36.7226 -537.1263 0.0000 20559.1428 4334.1422 34391.0735 296.8612 30056.9312 34433.3986 295.2114 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 2905.1112 3487.1862 3375.0772 343.4575 -35.7649 -470.0481 0.0000 20501.2701 4257.9919 34364.2811 291.6454 30106.2892 34396.9617 296.8200 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 2980.3213 3401.3515 3418.0675 329.7343 -36.5700 -490.9505 0.0000 20502.0378 4358.2065 34462.1985 298.5095 30103.9920 34499.8463 295.6377 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 2966.1297 3495.1229 3339.7237 333.1325 -36.6690 -528.1051 0.0000 20482.0295 4385.0523 34436.4165 300.3483 30051.3642 34473.9590 297.8864 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 2920.2491 3406.2441 3332.7871 363.9232 -35.8870 -502.3362 0.0000 20556.9463 4407.8970 34449.8237 301.9130 30041.9267 34488.4527 298.3244 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 2969.9488 3463.2302 3373.3644 364.4244 -37.2530 -506.7111 0.0000 20551.6844 4309.3848 34488.0730 295.1655 30178.6881 34526.9011 298.1116 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: 112.78, 0.0136024/step Wall: 113.485, 0.013687/step, 0.741377 hours remaining, 83.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 2940.6320 3488.4361 3391.9540 347.7089 -37.4720 -476.7604 0.0000 20533.6488 4364.4360 34552.5834 298.9362 30188.1473 34593.8410 300.3573 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, 83.352 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 2896.4270 3469.5475 3345.7644 347.1939 -36.8408 -427.5388 0.0000 20528.2718 4402.3518 34525.1768 301.5332 30122.8249 34557.2851 300.3364 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 2934.1323 3411.7563 3398.8047 345.8403 -36.4214 -550.0697 0.0000 20599.8432 4393.0097 34496.8955 300.8933 30103.8857 34536.9725 300.0145 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 2924.8057 3583.8888 3361.9398 341.3389 -37.8721 -501.1635 0.0000 20554.2397 4341.2723 34568.4496 297.3496 30227.1773 34602.5104 299.6343 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 2933.5878 3470.5726 3341.8649 358.1466 -37.3212 -496.9644 0.0000 20514.3884 4387.5903 34471.8651 300.5221 30084.2748 34511.8109 300.1204 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 2920.1385 3454.4652 3363.0200 340.5682 -36.5310 -522.6496 0.0000 20531.5935 4445.4580 34496.0628 304.4857 30050.6048 34536.3155 298.3003 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 2916.9449 3492.7430 3371.3499 343.3425 -38.4408 -512.1929 0.0000 20562.7676 4330.0235 34466.5378 296.5791 30136.5143 34504.0836 299.8741 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 2878.0457 3490.7187 3371.6710 335.7095 -39.1900 -485.2039 0.0000 20546.8262 4329.5154 34428.0926 296.5443 30098.5772 34465.3512 298.5035 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 2898.5002 3422.7437 3376.4312 343.3552 -38.7291 -490.8375 0.0000 20537.4165 4420.8788 34469.7590 302.8021 30048.8803 34511.8024 298.3834 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 2908.6301 3515.0124 3377.1851 326.0225 -38.2380 -478.1833 0.0000 20517.1462 4351.4653 34479.0405 298.0478 30127.5751 34516.2635 300.3220 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: 126.43, 0.0136498/step Wall: 127.22, 0.0137355/step, 0.740188 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 2895.7447 3493.5068 3354.0639 317.9417 -38.4212 -550.2235 0.0000 20566.6416 4404.3140 34443.5679 301.6676 30039.2540 34483.2517 298.8591 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, 83.504 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 2916.6349 3504.2964 3366.9752 343.1359 -39.0214 -509.8071 0.0000 20543.8247 4392.0296 34518.0681 300.8262 30126.0386 34560.9345 300.4348 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 2952.5447 3447.8914 3370.7430 343.4711 -38.5839 -457.9311 0.0000 20526.1338 4391.8560 34536.1250 300.8143 30144.2690 34574.8338 301.6857 LDB: ============= START OF LOAD BALANCING ============== 131.455 LDB: ============== END OF LOAD BALANCING =============== 131.456 LDB: =============== DONE WITH MIGRATION ================ 131.456 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 2915.5182 3415.0399 3385.0775 337.7514 -38.4004 -514.7313 0.0000 20541.0325 4472.5533 34513.8411 306.3415 30041.2878 34554.1171 301.8504 LDB: ============= START OF LOAD BALANCING ============== 132.832 LDB: ============== END OF LOAD BALANCING =============== 132.832 LDB: =============== DONE WITH MIGRATION ================ 132.832 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 2950.9262 3473.3025 3388.4649 331.2003 -39.4588 -514.1614 0.0000 20529.6923 4478.3941 34598.3601 306.7416 30119.9660 34633.4983 302.7422 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 2948.1699 3532.3224 3386.4875 359.0437 -40.2532 -596.4390 0.0000 20576.0906 4453.3341 34618.7559 305.0251 30165.4218 34661.1279 305.9567 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 2905.3537 3484.8160 3361.1005 361.8890 -38.1089 -503.9367 0.0000 20517.5831 4440.8282 34529.5250 304.1686 30088.6968 34571.8158 305.1193 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 2922.0034 3532.9499 3377.3850 330.9326 -37.4388 -548.4510 0.0000 20532.2802 4428.3956 34538.0570 303.3170 30109.6614 34576.6403 302.3899 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 2914.4221 3531.0949 3352.3705 341.1490 -39.2915 -476.3323 0.0000 20501.7667 4366.4145 34491.5939 299.0717 30125.1794 34527.3983 301.2908 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 2947.6248 3566.7147 3343.2727 339.4854 -39.4107 -538.5945 0.0000 20465.7658 4370.6576 34455.5156 299.3623 30084.8580 34497.6171 300.7617 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: 140.119, 0.0136891/step Wall: 140.994, 0.0137736/step, 0.73842 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 2957.9937 3549.5983 3348.4784 343.2321 -39.8335 -575.2317 0.0000 20522.2671 4365.8554 34472.3597 299.0334 30106.5043 34509.4738 300.3130 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, 83.504 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 2941.8079 3466.8791 3390.8528 347.1965 -39.8720 -535.5093 0.0000 20569.4084 4326.3856 34467.1491 296.3300 30140.7635 34509.1679 300.5194 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 2883.4498 3490.2674 3377.6935 339.6200 -40.2476 -451.7018 0.0000 20480.3317 4421.2037 34500.6168 302.8244 30079.4130 34537.2992 300.5581 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 2930.5448 3552.9081 3377.3420 322.9925 -40.6206 -503.5563 0.0000 20513.4720 4361.8329 34514.9154 298.7579 30153.0825 34552.9377 300.3095 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 2952.0085 3516.7198 3353.6103 356.7781 -40.0143 -547.5661 0.0000 20539.7303 4406.5085 34537.7751 301.8179 30131.2666 34576.9871 302.5163 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 2918.5161 3496.4430 3376.3130 333.6503 -38.1872 -474.7664 0.0000 20497.2731 4387.2901 34496.5321 300.5015 30109.2420 34538.9392 300.6549 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 2906.8664 3562.2380 3330.3254 346.1352 -38.9589 -545.9943 0.0000 20516.2051 4342.7647 34419.5815 297.4518 30076.8169 34459.7276 299.7690 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 2920.8768 3506.4903 3367.2747 352.5856 -39.0553 -463.4129 0.0000 20502.6831 4329.8467 34477.2890 296.5670 30147.4422 34512.6084 299.6578 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 2959.8669 3486.4883 3340.7960 333.5877 -39.0063 -509.2334 0.0000 20532.4770 4354.8450 34459.8211 298.2793 30104.9761 34496.3988 300.2339 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 2957.0975 3409.5574 3396.9986 317.3658 -40.1341 -486.5945 0.0000 20497.1051 4387.2485 34438.6442 300.4987 30051.3957 34477.0367 298.9330 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: 154.032, 0.0139127/step Wall: 154.994, 0.0140001/step, 0.746675 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 3014.3719 3438.7547 3344.7855 359.1707 -37.9254 -529.5046 0.0000 20525.4413 4377.6126 34492.7067 299.8387 30115.0941 34533.5333 299.2472 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, 83.504 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 3023.7801 3468.5827 3392.5302 348.3067 -38.2860 -503.4662 0.0000 20484.6252 4332.2816 34508.3544 296.7338 30176.0727 34546.3057 302.1481 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 2884.8970 3553.8524 3375.8288 329.9503 -39.0996 -486.3875 0.0000 20510.1912 4386.5905 34515.8230 300.4536 30129.2325 34553.3681 300.7366 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 2925.2377 3549.9701 3370.3908 334.1924 -39.9157 -488.2611 0.0000 20488.7685 4440.9722 34581.3549 304.1784 30140.3827 34623.9969 303.7747 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 2957.4322 3468.3401 3329.3430 307.6484 -39.1918 -494.2101 0.0000 20535.0789 4398.6875 34463.1284 301.2822 30064.4409 34501.9272 302.1785 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 2919.1955 3513.2252 3324.2116 345.8271 -40.8190 -477.8117 0.0000 20548.3811 4383.0424 34515.2523 300.2106 30132.2098 34547.2162 301.1509 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 2929.4327 3532.4535 3322.8500 326.1597 -39.2976 -510.8203 0.0000 20534.3100 4371.3439 34466.4319 299.4093 30095.0880 34503.1431 301.8413 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 2961.4561 3495.2251 3336.7775 347.6798 -39.8402 -472.6435 0.0000 20487.2638 4363.8242 34479.7428 298.8943 30115.9186 34514.1189 301.4004 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 2982.4600 3510.3757 3348.0005 343.1950 -40.4232 -539.1692 0.0000 20514.6311 4358.1790 34477.2489 298.5076 30119.0699 34521.4887 300.9328 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 2974.3522 3472.5012 3342.6290 316.9801 -39.9150 -469.7785 0.0000 20464.3736 4430.6357 34491.7783 303.4704 30061.1426 34532.3345 301.7812 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: 167.883, 0.0138508/step Wall: 168.93, 0.0139365/step, 0.739407 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 2907.3293 3499.5963 3281.7308 353.7930 -40.6203 -461.8877 0.0000 20494.6538 4391.0764 34425.6717 300.7609 30034.5952 34461.3940 300.5915 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 2932.0755 3465.7431 3354.4533 340.0456 -38.9763 -511.2226 0.0000 20503.5425 4330.6928 34376.3539 296.6250 30045.6610 34417.0301 296.9203 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 2993.1201 3469.6446 3374.4955 347.7541 -38.7041 -590.5734 0.0000 20494.9764 4362.2302 34412.9434 298.7851 30050.7131 34452.6463 298.0512 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 2925.9284 3550.0632 3314.3492 339.8138 -39.3985 -489.8413 0.0000 20494.5729 4254.8394 34350.3270 291.4295 30095.4876 34392.0054 297.5182 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 2936.2991 3403.4786 3321.0015 343.6968 -40.0686 -426.6934 0.0000 20496.1667 4294.6808 34328.5615 294.1584 30033.8806 34362.0028 297.4933 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 2896.7290 3476.9696 3330.5505 371.4104 -39.5268 -498.1633 0.0000 20477.1856 4343.0298 34358.1848 297.4700 30015.1550 34391.3666 296.7211 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 2918.6379 3406.7669 3321.1686 340.5038 -39.9021 -479.6436 0.0000 20483.9413 4311.4639 34262.9367 295.3079 29951.4728 34300.4369 296.7131 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 2969.6722 3429.3805 3285.9513 344.6565 -38.8075 -517.5547 0.0000 20481.2834 4373.5869 34328.1687 299.5630 29954.5817 34369.5719 296.2036 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 2941.9191 3458.5986 3345.6997 330.7237 -38.3722 -492.2365 0.0000 20510.5874 4344.8340 34401.7537 297.5936 30056.9197 34443.5684 297.3398 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 2954.5726 3424.6794 3338.4869 333.8250 -40.0616 -516.6178 0.0000 20469.2288 4379.1252 34343.2384 299.9423 29964.1132 34385.3174 297.2336 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: 181.875, 0.0139927/step Wall: 183.012, 0.0140821/step, 0.743222 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 2936.1464 3474.1011 3327.0729 325.8741 -40.4243 -494.8453 0.0000 20516.3572 4289.0904 34333.3725 293.7755 30044.2821 34370.4293 296.9688 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 2949.6030 3471.6145 3314.8269 355.8435 -38.3007 -509.8988 0.0000 20481.4110 4325.3878 34350.4873 296.2616 30025.0995 34391.8968 297.3399 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 2961.6810 3440.5400 3343.3062 359.4773 -38.4797 -516.3128 0.0000 20510.2789 4371.7612 34432.2521 299.4379 30060.4908 34469.7462 299.3695 LDB: ============= START OF LOAD BALANCING ============== 187.286 LDB: ============== END OF LOAD BALANCING =============== 187.286 LDB: =============== DONE WITH MIGRATION ================ 187.286 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 2920.1291 3483.4728 3336.9968 338.5456 -39.0786 -510.3081 0.0000 20502.5743 4381.6350 34413.9669 300.1142 30032.3319 34456.1061 300.3052 LDB: ============= START OF LOAD BALANCING ============== 188.681 LDB: ============== END OF LOAD BALANCING =============== 188.681 LDB: =============== DONE WITH MIGRATION ================ 188.681 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 2875.1937 3458.0769 3328.1977 370.1711 -38.8068 -488.0714 0.0000 20482.3725 4390.6086 34377.7423 300.7288 29987.1338 34418.8437 299.2870 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 2863.5632 3502.0128 3331.2892 375.1433 -37.4261 -494.8948 0.0000 20489.3693 4356.6342 34385.6911 298.4018 30029.0569 34425.2651 297.2455 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 2985.9452 3445.5404 3320.0706 350.8978 -38.0152 -550.4358 0.0000 20547.3477 4355.1655 34416.5162 298.3012 30061.3507 34459.9520 298.4341 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 2936.0440 3524.3577 3315.6343 332.9648 -39.4815 -479.5768 0.0000 20530.5029 4314.7739 34435.2192 295.5346 30120.4454 34469.1955 299.2591 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 2930.8405 3436.0582 3330.9649 363.9324 -40.4316 -472.3676 0.0000 20529.5297 4347.4697 34425.9962 297.7741 30078.5265 34460.1698 300.6061 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 2873.6667 3503.5571 3319.8526 360.7351 -39.2360 -442.9321 0.0000 20486.6635 4352.5752 34414.8821 298.1238 30062.3069 34448.6358 300.3739 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: 195.689, 0.0138141/step Wall: 196.91, 0.0138979/step, 0.729637 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 2933.7989 3407.1498 3358.1853 358.1570 -39.8955 -558.4078 0.0000 20518.9386 4438.0330 34415.9593 303.9771 29977.9262 34464.6783 298.6861 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 2955.2664 3429.3767 3330.6533 346.6206 -40.7498 -524.0393 0.0000 20527.6943 4398.4386 34423.2608 301.2651 30024.8222 34469.2561 299.5354 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 3017.0432 3443.4153 3346.5449 348.7782 -40.7766 -490.2927 0.0000 20494.6350 4341.8873 34461.2345 297.3917 30119.3472 34499.9977 299.4776 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 2942.0237 3459.5675 3341.4308 332.1313 -38.4499 -494.6935 0.0000 20505.6523 4378.1431 34425.8053 299.8750 30047.6622 34469.0348 301.1336 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 2991.1331 3444.0165 3318.1707 334.5469 -38.4704 -493.0817 0.0000 20506.1929 4401.5453 34464.0533 301.4779 30062.5079 34502.2209 300.8148 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 2956.8464 3445.6901 3350.5243 380.6342 -38.7036 -536.5888 0.0000 20496.3468 4482.5787 34537.3280 307.0282 30054.7493 34576.8462 303.7838 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 2972.6300 3473.3028 3368.6155 354.9010 -40.0307 -489.2510 0.0000 20470.0207 4367.8324 34478.0207 299.1688 30110.1884 34520.6144 302.7187 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 3032.6405 3526.9157 3353.2323 353.3737 -41.6915 -557.8967 0.0000 20478.0357 4310.4574 34455.0671 295.2390 30144.6097 34497.5903 302.3367 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 2959.8575 3497.6581 3328.9744 323.7194 -41.8180 -566.6718 0.0000 20535.3497 4336.3316 34373.4009 297.0112 30037.0694 34418.5547 299.3836 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 2937.8682 3418.2423 3321.1437 346.7036 -41.4293 -460.3398 0.0000 20500.1613 4311.9714 34334.3214 295.3427 30022.3500 34369.7143 297.9604 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: 209.353, 0.0136632/step Wall: 210.658, 0.0137478/step, 0.717943 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 2936.3349 3421.6598 3327.6245 340.4384 -40.7598 -482.4446 0.0000 20505.8579 4383.0508 34391.7619 300.2112 30008.7111 34429.0154 297.9883 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 2930.2685 3525.2972 3320.6686 332.0750 -39.3561 -536.9109 0.0000 20514.0680 4361.5270 34407.6373 298.7369 30046.1103 34445.9771 299.5120 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 2988.9987 3533.7891 3303.0173 333.2095 -40.2986 -515.6128 0.0000 20453.9355 4364.6531 34421.6918 298.9510 30057.0386 34462.1953 301.6169 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 2887.6321 3442.6936 3327.9158 350.7774 -41.8897 -523.1501 0.0000 20506.5801 4485.9067 34436.4659 307.2561 29950.5593 34481.1801 302.0322 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 2932.2779 3477.4578 3410.5568 346.5624 -42.0057 -509.5860 0.0000 20471.8599 4396.4172 34483.5403 301.1267 30087.1231 34524.7852 301.0576 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 2944.9536 3445.5011 3380.7898 354.5970 -41.1849 -481.7461 0.0000 20458.0218 4434.6974 34495.6296 303.7486 30060.9322 34534.8868 303.4165 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 2920.9721 3435.3894 3358.7211 369.8687 -40.7295 -470.3093 0.0000 20444.5993 4485.4873 34503.9991 307.2274 30018.5118 34544.6594 303.5282 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 2946.6208 3479.5376 3387.7873 366.3411 -40.8356 -479.4252 0.0000 20441.6336 4427.9149 34529.5745 303.2841 30101.6597 34574.0598 303.7353 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 3004.5989 3428.4096 3383.1130 341.4944 -39.9881 -489.6494 0.0000 20459.8882 4459.0448 34546.9113 305.4163 30087.8665 34586.8390 304.7128 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 2922.1258 3495.6657 3356.1987 350.7191 -39.5655 -472.3818 0.0000 20510.5325 4431.4137 34554.7082 303.5237 30123.2945 34588.1579 305.8452 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: 222.889, 0.0135361/step Wall: 224.279, 0.013621/step, 0.707537 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 2965.3047 3437.4784 3335.3951 351.9966 -38.9575 -492.4273 0.0000 20539.3605 4440.1551 34538.3056 304.1225 30098.1505 34579.8379 304.5825 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 2957.3063 3422.4844 3342.9346 347.5059 -38.2285 -440.4953 0.0000 20531.9003 4432.7493 34556.1570 303.6152 30123.4077 34600.0878 303.3156 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 2991.9622 3506.7575 3300.5210 343.5936 -38.6362 -463.7490 0.0000 20476.1965 4432.4019 34549.0473 303.5914 30116.6454 34590.0559 304.7154 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 3012.6265 3435.1010 3324.9624 369.4040 -38.7182 -537.8318 0.0000 20497.7190 4410.6765 34473.9395 302.1034 30063.2629 34517.3861 304.7752 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 3021.3839 3438.8126 3329.6519 339.5655 -38.7499 -531.3259 0.0000 20532.2700 4328.1879 34419.7960 296.4534 30091.6081 34460.8175 301.5634 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 2928.2553 3476.5020 3322.5799 355.3342 -38.6344 -486.6899 0.0000 20490.9303 4420.4589 34468.7364 302.7734 30048.2775 34503.5846 301.6270 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 2951.6481 3437.0922 3335.5261 333.6630 -40.3770 -505.5447 0.0000 20477.1709 4356.6078 34345.7864 298.4000 29989.1786 34387.3253 300.9974 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 3007.4404 3473.3959 3372.7607 315.4046 -39.6977 -543.3984 0.0000 20469.1223 4316.6746 34371.7023 295.6648 30055.0277 34412.2808 298.6441 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 2946.6405 3458.4586 3374.8157 334.5901 -40.1761 -556.8227 0.0000 20424.3451 4337.7755 34279.6268 297.1101 29941.8512 34323.5583 298.7157 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 2964.4395 3406.2992 3348.4787 343.7534 -38.8424 -473.1773 0.0000 20427.9173 4326.0751 34304.9436 296.3087 29978.8685 34342.3420 296.9776 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: 236.495, 0.0136065/step Wall: 237.969, 0.01369/step, 0.707317 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 2953.5714 3436.0324 3348.3341 359.3458 -39.5469 -493.6413 0.0000 20400.8667 4355.0851 34320.0473 298.2957 29964.9622 34359.9149 296.6650 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 2980.8560 3470.0584 3355.8291 339.4416 -40.0588 -509.0565 0.0000 20444.3184 4324.9654 34366.3536 296.2327 30041.3882 34405.0249 297.4047 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 2963.6522 3415.6466 3345.5066 349.7890 -41.1281 -500.8195 0.0000 20464.6218 4338.1404 34335.4091 297.1351 29997.2687 34375.9761 298.4298 LDB: ============= START OF LOAD BALANCING ============== 242.225 LDB: ============== END OF LOAD BALANCING =============== 242.226 LDB: =============== DONE WITH MIGRATION ================ 242.226 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 2933.1261 3470.9188 3347.1979 342.8580 -40.7432 -504.7806 0.0000 20459.4269 4361.5000 34369.5038 298.7351 30008.0038 34411.2279 297.7428 LDB: ============= START OF LOAD BALANCING ============== 243.639 LDB: ============== END OF LOAD BALANCING =============== 243.639 LDB: =============== DONE WITH MIGRATION ================ 243.64 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 3001.3591 3398.7602 3329.9690 372.1206 -38.8104 -500.4277 0.0000 20446.2198 4360.5807 34369.7711 298.6721 30009.1905 34408.9346 298.5688 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 2947.5375 3459.1524 3332.6696 379.3715 -39.0543 -437.3674 0.0000 20405.1521 4381.3510 34428.8123 300.0947 30047.4613 34468.2945 300.0726 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 3000.5045 3453.8219 3346.9025 343.0565 -38.6317 -497.6718 0.0000 20454.3473 4395.0956 34457.4247 301.0362 30062.3290 34496.2708 301.3280 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 2888.6774 3474.7338 3323.3015 362.3395 -38.4381 -440.6586 0.0000 20460.9154 4394.3778 34425.2487 300.9870 30030.8709 34469.1220 300.6828 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 2968.8455 3492.5845 3361.2982 338.7112 -39.0686 -524.6921 0.0000 20461.3197 4252.7311 34311.7295 291.2851 30058.9985 34351.3953 300.0157 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 2958.0519 3508.8891 3332.6866 338.6988 -39.7963 -537.5256 0.0000 20493.6388 4280.2619 34334.9051 293.1708 30054.6432 34372.6434 297.1342 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: 250.249, 0.0137539/step Wall: 251.805, 0.0138358/step, 0.711005 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 2945.9972 3422.8966 3333.9136 369.8070 -40.6491 -508.9284 0.0000 20451.8485 4402.3602 34377.2457 301.5337 29974.8855 34418.4713 297.8792 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 2863.4986 3503.8861 3316.1262 357.8916 -40.0120 -489.6729 0.0000 20443.3953 4379.0900 34334.2029 299.9399 29955.1129 34375.3464 299.4442 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 2985.6174 3456.5254 3363.6023 370.4926 -40.1880 -458.1021 0.0000 20362.1290 4332.3364 34372.4131 296.7376 30040.0766 34406.5410 298.6485 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 2962.7559 3477.7611 3378.5350 345.7363 -40.5900 -507.9641 0.0000 20373.8972 4383.2879 34373.4192 300.2274 29990.1313 34416.3988 300.4987 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 2943.9226 3447.7365 3375.2856 349.2094 -41.7797 -485.5751 0.0000 20390.9663 4385.0666 34364.8322 300.3492 29979.7656 34403.9186 300.6302 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 2978.0543 3517.4847 3331.4343 355.4920 -39.6977 -526.1250 0.0000 20370.6535 4360.6500 34347.9462 298.6769 29987.2962 34393.0513 299.6671 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 2954.8656 3446.9356 3361.7832 364.8479 -39.4451 -523.1536 0.0000 20477.8271 4385.0331 34428.6939 300.3470 30043.6608 34469.8563 301.7288 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 2973.5320 3507.7763 3345.9587 336.5670 -40.4415 -500.9420 0.0000 20432.8224 4339.7192 34394.9921 297.2432 30055.2729 34433.0418 301.2182 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 2892.6427 3471.1070 3366.9781 350.2128 -40.2302 -508.0308 0.0000 20436.8729 4394.3855 34363.9379 300.9875 29969.5524 34401.2123 302.0682 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 2934.6194 3472.3812 3349.8123 328.9084 -40.1010 -518.0460 0.0000 20383.6045 4422.1080 34333.2869 302.8863 29911.1789 34376.1067 300.4179 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: 263.913, 0.0136637/step Wall: 265.55, 0.0137447/step, 0.702509 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 2959.9462 3456.4652 3338.6655 337.7734 -39.5250 -516.7613 0.0000 20374.2408 4383.4474 34294.2521 300.2383 29910.8048 34326.7031 299.2219 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 2982.6076 3339.8440 3356.9760 361.6100 -41.3446 -460.6040 0.0000 20407.9902 4403.3291 34350.4083 301.6001 29947.0792 34389.0377 299.4872 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 2949.5132 3415.0032 3335.1794 342.4101 -41.3049 -530.2062 0.0000 20446.6498 4416.8711 34334.1157 302.5276 29917.2446 34377.9578 299.8476 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 2904.9887 3454.0518 3347.3181 338.3349 -41.8143 -478.3761 0.0000 20428.1201 4413.4528 34366.0760 302.2935 29952.6232 34401.8852 300.0132 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 2896.4637 3520.1515 3355.5340 354.4074 -42.2199 -493.3260 0.0000 20411.1824 4373.0068 34375.2000 299.5232 30002.1932 34408.9599 300.6781 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 2964.0906 3473.2765 3338.6661 345.2304 -41.0749 -491.6212 0.0000 20380.6235 4436.7262 34405.9174 303.8876 29969.1912 34442.2803 302.7484 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 2978.3534 3435.5708 3341.5621 356.4504 -41.1007 -548.6525 0.0000 20428.1658 4437.5592 34387.9085 303.9447 29950.3493 34432.0801 301.3674 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 2973.4071 3426.9715 3350.1252 345.5432 -41.3372 -478.3479 0.0000 20407.5954 4374.3284 34358.2856 299.6137 29983.9572 34402.9060 299.8446 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 2979.4486 3443.0191 3380.8078 351.8138 -42.2719 -489.2311 0.0000 20379.0073 4352.1320 34354.7256 298.0934 30002.5936 34397.4899 300.4523 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 2954.4117 3414.4859 3375.7369 338.8546 -41.7115 -536.4012 0.0000 20423.2496 4409.8486 34338.4746 302.0467 29928.6259 34380.7360 300.7070 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: 277.552, 0.0136388/step Wall: 279.271, 0.0137208/step, 0.697475 hours remaining, 83.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 2915.5368 3446.3339 3352.4451 363.0388 -40.2529 -465.8126 0.0000 20414.5384 4439.7433 34425.5708 304.0943 29985.8275 34456.8288 301.7156 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 2930.7544 3539.4903 3384.9273 323.8152 -40.6286 -514.3651 0.0000 20376.7704 4401.3458 34402.1097 301.4643 30000.7639 34442.5463 302.0145 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 2972.7150 3446.2253 3409.8477 360.6741 -41.5499 -538.1678 0.0000 20357.6422 4360.1752 34327.5617 298.6443 29967.3865 34367.5618 301.7400 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 2916.8067 3480.2193 3307.1969 349.2070 -41.2651 -450.7876 0.0000 20340.1161 4325.1910 34226.6844 296.2481 29901.4934 34267.8897 299.0803 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 2960.4194 3487.0348 3346.7771 363.1639 -41.0561 -527.2917 0.0000 20361.2373 4339.6411 34289.9258 297.2379 29950.2847 34326.7903 296.2224 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 2957.3166 3418.3065 3377.5251 334.6327 -40.7044 -510.1380 0.0000 20391.3634 4325.2546 34253.5566 296.2525 29928.3019 34295.7649 298.4109 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 2944.5447 3499.9129 3342.7719 353.3879 -40.9268 -569.2897 0.0000 20406.4739 4370.3713 34307.2461 299.3427 29936.8748 34347.2510 297.4370 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 2923.3428 3547.9351 3316.9529 339.0329 -40.3660 -531.4862 0.0000 20422.5418 4341.2305 34319.1838 297.3467 29977.9534 34359.0502 298.7364 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 2926.3641 3438.1036 3328.8927 334.8120 -41.9292 -489.1677 0.0000 20419.3638 4404.2666 34320.7059 301.6643 29916.4393 34366.1735 300.1327 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 2908.1962 3521.6024 3333.3358 352.0110 -40.6088 -525.1395 0.0000 20448.6757 4365.7544 34363.8274 299.0265 29998.0730 34399.5843 299.5222 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: 291.616, 0.0140643/step Wall: 293.423, 0.0141521/step, 0.715467 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 2970.2520 3464.4193 3355.2275 353.0788 -39.8731 -488.6567 0.0000 20398.4583 4355.7335 34368.6395 298.3401 30012.9061 34407.4463 300.2695 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 2919.8441 3527.6455 3397.0586 335.0078 -39.9818 -563.0650 0.0000 20401.9413 4376.1647 34354.6152 299.7395 29978.4505 34391.4685 301.2656 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 2913.8704 3406.3251 3360.2101 336.6491 -41.9117 -592.9756 0.0000 20459.4459 4447.6147 34289.2281 304.6334 29841.6133 34332.9927 299.8861 LDB: ============= START OF LOAD BALANCING ============== 297.572 LDB: ============== END OF LOAD BALANCING =============== 297.572 LDB: =============== DONE WITH MIGRATION ================ 297.572 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 2912.1723 3441.9222 3359.2532 351.4366 -41.0921 -506.4933 0.0000 20411.9330 4443.6808 34372.8128 304.3639 29929.1319 34410.1888 299.7238 LDB: ============= START OF LOAD BALANCING ============== 298.95 LDB: ============== END OF LOAD BALANCING =============== 298.95 LDB: =============== DONE WITH MIGRATION ================ 298.95 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 2929.1947 3458.3770 3353.1349 346.1049 -40.4801 -472.6951 0.0000 20422.5239 4361.8531 34358.0134 298.7593 29996.1603 34391.8971 300.8509 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 2950.2420 3474.9829 3318.9819 336.1100 -39.9530 -488.7855 0.0000 20416.3945 4430.8637 34398.8365 303.4861 29967.9729 34438.6411 302.2980 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 2960.3770 3490.2204 3369.2403 360.0949 -40.6649 -552.6558 0.0000 20420.7570 4398.7764 34406.1453 301.2883 30007.3688 34449.6020 301.5767 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 2959.4119 3530.1212 3359.3057 354.1868 -41.0011 -558.7399 0.0000 20391.2770 4409.8160 34404.3775 302.0444 29994.5615 34444.5887 301.6370 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 2934.0762 3432.2737 3367.6834 358.9698 -41.1954 -468.2389 0.0000 20434.3555 4458.3793 34476.3036 305.3707 30017.9243 34516.9634 305.0972 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 2979.9556 3512.2097 3349.3058 358.9280 -42.0898 -552.6932 0.0000 20385.0977 4462.5085 34453.2224 305.6535 29990.7139 34495.4270 305.2714 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: 305.188, 0.0135719/step Wall: 307.076, 0.0136536/step, 0.686475 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 3000.1298 3483.2163 3391.7074 344.4273 -42.6181 -583.1765 0.0000 20435.2901 4456.8426 34485.8189 305.2654 30028.9763 34526.0579 304.6073 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 2909.5101 3473.6631 3393.0408 381.4403 -39.5516 -446.0700 0.0000 20377.3654 4440.1275 34489.5255 304.1206 30049.3980 34527.1440 304.4484 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 2965.5715 3530.0120 3361.8639 371.0425 -39.1179 -528.0203 0.0000 20414.1864 4355.1905 34430.7286 298.3029 30075.5381 34466.8684 303.6718 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 2987.6562 3480.2552 3300.1116 349.7669 -38.9824 -527.5711 0.0000 20398.5861 4444.9252 34394.7477 304.4492 29949.8224 34436.8166 302.5726 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 2979.6435 3481.2378 3299.2595 343.6824 -38.9658 -534.0101 0.0000 20405.5445 4353.6756 34290.0673 298.1992 29936.3917 34329.9096 300.4188 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 2967.4574 3495.0176 3299.5719 366.9274 -39.5816 -547.2417 0.0000 20423.0260 4324.9792 34290.1562 296.2336 29965.1770 34336.0771 299.0148 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 2980.7076 3568.0627 3326.8795 353.3920 -39.4305 -578.6813 0.0000 20412.4425 4281.1243 34304.4967 293.2299 30023.3724 34347.7082 299.1004 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 2911.8477 3445.4315 3349.8578 361.0356 -38.9927 -499.0135 0.0000 20403.5273 4373.1938 34306.8875 299.5360 29933.6937 34342.8367 298.7871 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 2927.2182 3506.4618 3332.1338 341.1502 -38.7669 -494.0418 0.0000 20396.9782 4353.3657 34324.4992 298.1779 29971.1335 34363.9946 300.3418 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 2912.8495 3485.6024 3330.6687 348.2263 -39.2770 -488.9610 0.0000 20414.2130 4351.3932 34314.7150 298.0428 29963.3218 34356.3821 299.5369 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: 319.832, 0.0146445/step Wall: 321.814, 0.014738/step, 0.736902 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 2908.0318 3460.1011 3302.2124 354.2378 -39.7383 -512.8269 0.0000 20427.8409 4426.1016 34325.9604 303.1599 29899.8588 34364.6296 300.5640 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 2944.7491 3485.1774 3327.8459 338.9940 -39.3085 -524.4528 0.0000 20412.6168 4378.6841 34324.3060 299.9121 29945.6220 34367.4628 299.3516 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 2927.5973 3467.3449 3354.6179 351.9413 -40.1009 -480.1675 0.0000 20417.7031 4300.0123 34298.9484 294.5236 29998.9361 34339.1887 299.1286 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 2862.3924 3439.5168 3360.7652 349.5980 -41.0481 -473.7541 0.0000 20418.1553 4340.0567 34255.6822 297.2664 29915.6255 34293.3575 298.6688 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 2875.5496 3479.7244 3320.9949 343.9281 -39.5627 -519.7059 0.0000 20453.5924 4311.9787 34226.4995 295.3432 29914.5207 34266.5656 295.8644 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 2996.0779 3412.8359 3307.2403 336.8984 -40.0126 -478.1792 0.0000 20454.6632 4337.9010 34327.4250 297.1187 29989.5240 34363.7020 297.1412 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 2976.2141 3502.5240 3333.9235 348.7125 -39.1511 -570.5755 0.0000 20436.1686 4339.9908 34327.8069 297.2618 29987.8161 34369.7881 299.8597 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 2928.9392 3453.7916 3374.5832 346.5896 -41.3872 -465.8304 0.0000 20373.1055 4379.2339 34349.0253 299.9497 29969.7914 34387.0176 300.9115 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 2826.6540 3484.6725 3349.3062 361.7027 -39.3639 -501.0350 0.0000 20389.2559 4473.5116 34344.7041 306.4072 29871.1925 34382.2615 300.2230 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 2949.3830 3434.7986 3344.5027 339.3667 -40.0452 -503.8801 0.0000 20425.5479 4328.3038 34277.9774 296.4614 29949.6736 34319.0801 299.5073 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: 333.986, 0.0141538/step Wall: 336.058, 0.0142432/step, 0.708205 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 2986.1503 3518.4064 3353.8966 322.6039 -39.9753 -594.0106 0.0000 20421.6424 4358.5238 34327.2374 298.5312 29968.7136 34371.1900 299.5781 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 2931.6515 3502.1233 3350.3894 349.2637 -40.7686 -533.3217 0.0000 20419.7379 4359.3568 34338.4324 298.5883 29979.0756 34378.4057 299.3609 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 2920.4744 3430.4527 3342.3883 340.8063 -41.0419 -467.9912 0.0000 20430.9239 4380.9825 34336.9949 300.0695 29956.0124 34370.4989 300.9947 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 2933.8857 3499.2143 3323.2531 332.4453 -39.9976 -506.0360 0.0000 20432.4331 4376.8685 34352.0664 299.7877 29975.1980 34392.1197 299.1740 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 2971.1933 3488.3169 3351.9936 349.5959 -38.8919 -563.0502 0.0000 20405.1826 4372.5182 34336.8583 299.4898 29964.3401 34381.5992 299.5943 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 2900.4070 3463.5264 3337.4872 347.0928 -40.3928 -457.4407 0.0000 20417.1408 4373.9496 34341.7705 299.5878 29967.8208 34378.5201 301.4235 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 2940.9226 3499.3074 3305.9509 319.9896 -39.9206 -520.6788 0.0000 20461.5106 4440.8944 34407.9761 304.1731 29967.0817 34449.6771 301.5492 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 2960.2263 3493.0478 3344.1556 346.9611 -38.4214 -529.4469 0.0000 20451.3429 4341.8901 34369.7555 297.3919 30027.8654 34405.9889 301.1854 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 2901.0616 3381.6636 3386.4322 323.3649 -39.3492 -461.9292 0.0000 20437.2109 4422.4878 34350.9426 302.9124 29928.4548 34387.0593 301.3473 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 2974.7689 3403.0323 3362.1165 350.9462 -39.2167 -530.9181 0.0000 20439.4711 4400.6784 34360.8786 301.4186 29960.2002 34399.6965 300.6330 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: 347.902, 0.0139158/step Wall: 350.063, 0.0140055/step, 0.692496 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 2938.8670 3479.6180 3325.7994 340.0275 -38.3476 -516.1055 0.0000 20413.1958 4397.0482 34340.1029 301.1699 29943.0547 34383.2715 301.8337 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 2946.3019 3545.4008 3291.6174 341.9659 -37.5842 -523.9010 0.0000 20434.8402 4310.9861 34309.6273 295.2752 29998.6411 34348.6370 300.5938 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 2897.3174 3490.8340 3333.1925 342.6567 -39.1298 -513.7791 0.0000 20437.3890 4326.8131 34275.2938 296.3592 29948.4807 34316.1024 300.3229 LDB: ============= START OF LOAD BALANCING ============== 354.406 LDB: ============== END OF LOAD BALANCING =============== 354.406 LDB: =============== DONE WITH MIGRATION ================ 354.406 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 2858.7997 3533.4387 3325.5238 343.8166 -39.7375 -443.4893 0.0000 20421.0499 4293.3627 34292.7647 294.0681 29999.4020 34328.4295 297.7282 LDB: ============= START OF LOAD BALANCING ============== 355.844 LDB: ============== END OF LOAD BALANCING =============== 355.845 LDB: =============== DONE WITH MIGRATION ================ 355.845 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 2955.0972 3409.7971 3350.3892 358.5762 -39.9762 -519.0758 0.0000 20375.3791 4423.8015 34313.9883 303.0023 29890.1868 34356.9864 298.9519 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 2915.0833 3529.2695 3370.3212 331.0576 -41.6316 -552.5398 0.0000 20367.4469 4307.4690 34226.4760 295.0343 29919.0070 34269.9784 298.4704 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 2918.1622 3480.6231 3357.3194 351.8653 -39.6835 -527.7908 0.0000 20366.6101 4333.0900 34240.1958 296.7892 29907.1058 34281.5095 297.8095 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 2918.3661 3480.1771 3330.1814 346.2957 -38.5733 -525.1396 0.0000 20412.3806 4405.3594 34329.0474 301.7392 29923.6880 34369.3541 300.3814 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 2862.3251 3503.0665 3332.6867 351.5477 -38.9483 -524.4062 0.0000 20420.7853 4447.6914 34354.7483 304.6386 29907.0568 34391.6121 300.4286 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 2933.3971 3413.3858 3357.3917 336.0523 -40.5100 -489.3307 0.0000 20409.3485 4392.8998 34312.6345 300.8858 29919.7347 34353.2411 300.7428 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: 362.124, 0.0142222/step Wall: 364.377, 0.0143136/step, 0.703754 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 2881.0116 3422.2674 3366.4639 366.6925 -38.4342 -525.3361 0.0000 20402.2011 4337.5260 34212.3922 297.0930 29874.8662 34253.0235 298.0884 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 2893.7667 3430.4528 3341.0747 353.9367 -38.5432 -473.6020 0.0000 20385.3989 4331.0711 34223.5556 296.6509 29892.4846 34264.7070 296.9925 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 2890.6562 3524.3310 3342.5553 355.6275 -38.9239 -504.6147 0.0000 20372.2641 4367.5767 34309.4721 299.1513 29941.8955 34348.3214 298.2305 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 2967.2182 3499.5316 3346.5564 342.8199 -38.9282 -563.8739 0.0000 20386.8989 4336.7101 34276.9331 297.0371 29940.2229 34317.0914 300.0893 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 2892.2215 3463.9730 3372.9831 341.6701 -37.3504 -484.8863 0.0000 20398.5899 4301.0359 34248.2368 294.5937 29947.2009 34287.9305 298.8561 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 2968.5472 3476.2734 3332.4212 347.6757 -38.7466 -606.6107 0.0000 20391.0757 4437.4908 34308.1266 303.9400 29870.6358 34351.6598 299.7475 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 2958.7067 3494.7176 3324.0517 365.9617 -39.3130 -596.8787 0.0000 20404.1909 4394.6014 34306.0383 301.0023 29911.4369 34346.3637 299.0992 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 2886.5180 3417.3869 3352.9734 336.6517 -39.2027 -470.0141 0.0000 20353.6567 4448.9764 34286.9464 304.7267 29837.9700 34330.7399 299.5404 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 2922.3759 3452.2483 3334.6525 347.7104 -37.4940 -454.1193 0.0000 20345.2152 4413.0192 34323.6083 302.2638 29910.5891 34366.7759 300.9632 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 3002.2898 3507.0131 3312.5945 337.1960 -39.3515 -493.8457 0.0000 20368.8794 4362.1281 34356.9037 298.7781 29994.7756 34398.6180 302.0915 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: 376.381, 0.0142569/step Wall: 378.725, 0.0143487/step, 0.70149 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 2918.2130 3491.4448 3291.9067 336.5496 -38.6332 -513.1544 0.0000 20458.1120 4472.6520 34417.0906 306.3483 29944.4386 34457.6514 301.9485 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 2952.7184 3498.4527 3311.4805 323.9419 -37.8180 -480.7663 0.0000 20394.6941 4432.8804 34395.5835 303.6242 29962.7031 34431.8104 303.7592 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 3008.2982 3518.2928 3350.4811 329.8053 -38.6173 -560.3047 0.0000 20413.8378 4370.8645 34392.6577 299.3765 30021.7932 34436.7524 301.0158 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 2898.4039 3545.3318 3339.4682 345.8525 -39.4610 -507.7518 0.0000 20418.5770 4417.7956 34418.2161 302.5910 30000.4205 34453.1907 303.9539 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 2969.6671 3557.6538 3318.0006 334.8929 -37.7161 -535.3833 0.0000 20385.6570 4444.5389 34437.3108 304.4227 29992.7719 34473.9608 304.6090 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 2971.3325 3429.8797 3371.1250 354.9385 -37.9080 -559.6307 0.0000 20399.5574 4347.7228 34277.0172 297.7914 29929.2944 34316.2960 302.3611 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 2983.7670 3401.2481 3304.3935 337.7820 -39.5320 -484.2616 0.0000 20391.5981 4422.7418 34317.7368 302.9298 29894.9950 34359.8830 300.0485 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 2922.0778 3551.4894 3307.3661 358.0959 -38.7850 -510.6908 0.0000 20332.6201 4367.8579 34290.0315 299.1706 29922.1736 34330.9297 301.2194 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 3001.5518 3419.6480 3343.2919 345.5358 -39.3936 -538.5604 0.0000 20389.6160 4282.4074 34204.0969 293.3177 29921.6895 34245.6654 298.1055 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 2897.2106 3506.8058 3337.1684 336.7597 -39.2320 -486.3204 0.0000 20395.1213 4293.9719 34241.4852 294.1098 29947.5133 34278.2393 297.8600 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: 391.071, 0.0146903/step Wall: 393.512, 0.0147863/step, 0.71878 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 2912.5941 3446.8402 3325.1769 345.5849 -38.8589 -534.4246 0.0000 20421.1613 4389.8387 34267.9126 300.6761 29878.0739 34303.2696 298.3494 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 2929.4290 3488.6096 3266.6361 335.8679 -37.7466 -503.4385 0.0000 20392.3221 4388.5601 34260.2395 300.5885 29871.6794 34302.2262 298.7840 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 2970.3032 3463.2734 3308.0248 345.7957 -38.7499 -511.5383 0.0000 20382.6416 4410.5872 34330.3377 302.0972 29919.7505 34371.5671 298.8937 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 2915.6138 3516.7244 3343.0442 337.4325 -39.4132 -500.2564 0.0000 20378.8072 4336.1955 34288.1480 297.0019 29951.9525 34326.8804 301.3442 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 2911.7709 3503.0079 3320.9561 347.3082 -38.8038 -520.7565 0.0000 20370.4694 4401.2953 34295.2475 301.4608 29893.9522 34339.8386 299.9120 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 2911.9500 3474.4904 3314.6698 340.1754 -37.8522 -524.0321 0.0000 20363.9052 4469.2309 34312.5374 306.1140 29843.3065 34358.7419 299.8503 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 2876.7337 3432.5676 3328.4250 348.9904 -38.5675 -472.4703 0.0000 20391.7904 4404.6525 34272.1218 301.6908 29867.4693 34310.1146 299.4663 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 2933.7449 3478.1879 3334.5909 325.5606 -38.4932 -517.5239 0.0000 20396.0813 4275.2091 34187.3575 292.8247 29912.1483 34223.2675 298.2191 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 2903.6455 3418.3004 3312.9751 339.8997 -39.0110 -535.7929 0.0000 20417.3205 4397.8096 34215.1469 301.2221 29817.3373 34254.4715 296.8681 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 2973.4969 3457.4600 3347.2849 336.5263 -37.6501 -588.0716 0.0000 20391.1996 4365.4195 34245.6655 299.0035 29880.2459 34292.9636 298.2570 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: 405.03, 0.0139587/step Wall: 407.559, 0.014047/step, 0.67894 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 2939.5162 3488.9757 3288.2419 358.0262 -38.4111 -579.3224 0.0000 20397.9535 4396.9809 34251.9609 301.1653 29854.9800 34299.2890 298.4197 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 2984.8639 3473.0493 3331.8281 363.1675 -39.0118 -484.1895 0.0000 20385.8651 4333.9269 34349.4996 296.8465 30015.5727 34386.2938 300.0255 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 2964.0968 3573.2900 3288.2701 340.8262 -39.4113 -572.1633 0.0000 20436.6985 4446.0040 34437.6110 304.5231 29991.6070 34475.3102 303.5894 LDB: ============= START OF LOAD BALANCING ============== 412.076 LDB: ============== END OF LOAD BALANCING =============== 412.076 LDB: =============== DONE WITH MIGRATION ================ 412.076 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 2985.7286 3490.9197 3303.7052 359.4158 -39.2765 -549.9932 0.0000 20419.3227 4430.1630 34399.9853 303.4381 29969.8223 34438.5739 303.6408 LDB: ============= START OF LOAD BALANCING ============== 413.605 LDB: ============== END OF LOAD BALANCING =============== 413.605 LDB: =============== DONE WITH MIGRATION ================ 413.605 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 3013.4858 3546.2739 3306.1083 351.4484 -38.0643 -526.6663 0.0000 20389.9336 4384.4228 34426.9424 300.3051 30042.5196 34465.8767 303.4658 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 2950.3263 3457.2253 3360.2034 362.6939 -39.6949 -509.7103 0.0000 20373.4143 4416.1858 34370.6440 302.4807 29954.4581 34405.1469 304.2883 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 2942.6109 3507.1100 3335.5760 342.8838 -40.9244 -465.5108 0.0000 20375.2435 4396.7833 34393.7724 301.1518 29996.9891 34435.4311 303.1766 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 3024.1673 3453.4135 3360.3083 369.1578 -39.3775 -526.8209 0.0000 20392.9603 4427.2691 34461.0779 303.2398 30033.8088 34502.9110 303.9929 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 2961.8525 3495.5564 3342.1071 358.7679 -36.8616 -486.2341 0.0000 20348.3767 4464.5200 34448.0850 305.7913 29983.5650 34491.2508 305.7348 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 2962.7389 3469.5758 3357.5643 366.9056 -40.1337 -486.5251 0.0000 20365.0074 4474.2839 34469.4171 306.4601 29995.1333 34504.2147 305.9290 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: 419.755, 0.0147255/step Wall: 422.38, 0.014821/step, 0.712231 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 2939.6986 3417.2336 3360.3404 329.9102 -40.5348 -459.7105 0.0000 20377.7611 4434.7474 34359.4462 303.7521 29924.6987 34398.9615 304.3873 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 2898.7276 3516.2178 3313.6343 351.9456 -38.6916 -437.0654 0.0000 20352.3702 4442.6328 34399.7712 304.2922 29957.1385 34437.8108 302.4842 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 2925.0577 3497.1613 3384.3062 355.0174 -39.0672 -574.0953 0.0000 20375.7627 4386.6359 34310.7786 300.4567 29924.1427 34355.2831 302.4660 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 2977.2895 3441.3514 3333.6760 326.2513 -38.3410 -544.4017 0.0000 20371.8148 4458.2670 34325.9073 305.3630 29867.6402 34369.5153 300.9395 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 2942.6524 3495.5203 3361.8762 365.8127 -37.9949 -543.9805 0.0000 20375.4156 4432.3379 34391.6397 303.5870 29959.3018 34433.9929 303.2658 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 2878.5268 3521.2170 3331.6980 349.1537 -38.8664 -504.6027 0.0000 20365.4403 4442.5468 34345.1135 304.2863 29902.5668 34385.9614 303.3975 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 2929.5781 3428.6198 3375.2522 353.0555 -37.8870 -527.4368 0.0000 20380.1254 4461.7670 34363.0742 305.6027 29901.3072 34403.5448 303.6237 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 2963.4683 3471.2650 3380.5101 348.6780 -38.2599 -580.4620 0.0000 20387.5952 4311.1520 34243.9465 295.2866 29932.7945 34286.2949 300.7988 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 2871.1126 3431.3218 3327.8435 347.6190 -36.7292 -509.4243 0.0000 20374.4764 4464.3251 34270.5449 305.7779 29806.2198 34313.6763 299.7630 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 2910.8482 3449.2562 3331.9253 355.0365 -38.5043 -467.8313 0.0000 20345.3130 4374.8592 34260.9029 299.6501 29886.0437 34297.3859 300.0759 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: 433.514, 0.013759/step Wall: 436.225, 0.0138455/step, 0.661505 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 2873.1301 3479.5826 3360.4606 368.0084 -36.9273 -488.0238 0.0000 20339.5849 4378.7664 34274.5820 299.9177 29895.8156 34312.0949 301.2540 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 2917.9478 3523.1777 3338.5130 349.5277 -37.4083 -485.6473 0.0000 20312.4576 4389.9609 34308.5293 300.6845 29918.5684 34347.6178 301.1198 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 2934.7766 3505.5512 3309.6608 339.7478 -38.7779 -494.3361 0.0000 20360.8932 4396.0712 34313.5869 301.1030 29917.5157 34353.6542 302.6876 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 2906.6879 3491.5915 3304.9579 325.6422 -40.7141 -558.2570 0.0000 20412.2250 4491.5164 34333.6498 307.6404 29842.1335 34377.5234 302.0936 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 2939.5277 3514.2051 3301.8906 362.5711 -39.4936 -471.5500 0.0000 20370.7472 4348.1713 34326.0693 297.8222 29977.8980 34361.5462 301.3645 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 2958.7633 3509.1862 3303.5640 339.4286 -39.0861 -530.3016 0.0000 20410.2413 4375.7681 34327.5637 299.7124 29951.7955 34363.8489 302.2001 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 3000.9452 3469.3814 3343.6563 367.2916 -39.4819 -539.7813 0.0000 20361.9629 4394.1825 34358.1567 300.9736 29963.9742 34398.8671 301.6230 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 2920.8345 3482.7551 3315.3248 349.8330 -39.8086 -534.2935 0.0000 20426.0541 4464.5274 34385.2267 305.7918 29920.6993 34426.4577 302.5827 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 2957.6578 3461.8696 3301.1144 371.4374 -38.7662 -501.1264 0.0000 20370.0247 4328.6271 34250.8384 296.4835 29922.2112 34293.5470 301.1141 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 2896.0442 3486.8470 3292.4439 336.3267 -38.9019 -512.8171 0.0000 20381.4117 4359.2258 34200.5803 298.5793 29841.3545 34238.8123 298.7428 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: 447.254, 0.0137399/step Wall: 450.051, 0.0138263/step, 0.656751 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 3022.0442 3460.3973 3313.5280 339.3205 -38.5788 -562.3024 0.0000 20363.0567 4428.8121 34326.2777 303.3455 29897.4655 34371.9657 299.8632 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 2994.2648 3409.1553 3293.1621 378.6773 -38.5431 -467.7716 0.0000 20357.6084 4471.5138 34398.0670 306.2703 29926.5532 34437.7941 302.1727 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 2922.0490 3447.1974 3320.1473 369.1173 -37.5316 -480.2285 0.0000 20359.0239 4435.5055 34335.2803 303.8040 29899.7748 34372.1774 303.0438 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 2945.4107 3574.2071 3297.7855 319.0441 -38.9257 -522.6622 0.0000 20393.5227 4427.5821 34395.9643 303.2613 29968.3822 34437.1041 302.6202 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 2958.4511 3529.1021 3322.9470 337.3971 -39.4945 -570.9029 0.0000 20406.1608 4449.7923 34393.4529 304.7825 29943.6606 34434.9974 303.4893 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 2922.4985 3439.2991 3312.2071 346.6099 -38.8734 -463.3478 0.0000 20355.0609 4417.3406 34290.7949 302.5598 29873.4543 34338.1257 302.2757 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 2983.6949 3478.3727 3341.8100 364.1679 -38.8954 -588.1871 0.0000 20404.1513 4332.0990 34277.2134 296.7213 29945.1144 34316.1161 300.3178 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 2866.7013 3554.4985 3292.9752 347.6177 -40.1849 -520.4520 0.0000 20345.3890 4385.0786 34231.6234 300.3501 29846.5447 34277.5457 299.6862 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 2891.3043 3517.0860 3332.8187 339.2739 -38.5401 -544.1146 0.0000 20396.8263 4394.6394 34289.2940 301.0049 29894.6546 34330.9151 300.0254 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 2862.0960 3514.7083 3374.0268 348.3821 -37.7677 -497.2407 0.0000 20332.1192 4368.2936 34264.6175 299.2004 29896.3239 34300.4771 301.2818 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: 461.284, 0.0140297/step Wall: 464.169, 0.0141178/step, 0.666672 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 2885.6742 3453.1897 3351.2609 354.8147 -38.6302 -488.7112 0.0000 20365.5350 4340.0526 34223.1857 297.2661 29883.1331 34266.9594 301.2684 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 2856.4186 3429.9448 3346.5182 370.0167 -39.1280 -518.5432 0.0000 20357.5044 4403.9570 34206.6885 301.6431 29802.7314 34248.5979 299.8289 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 2914.3952 3487.4154 3306.6525 333.4955 -37.1502 -533.1881 0.0000 20351.2261 4382.6456 34205.4921 300.1834 29822.8465 34249.0717 297.9342 LDB: ============= START OF LOAD BALANCING ============== 468.655 LDB: ============== END OF LOAD BALANCING =============== 468.656 LDB: =============== DONE WITH MIGRATION ================ 468.656 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 2864.4536 3466.1676 3327.5715 343.4318 -37.4913 -531.3369 0.0000 20376.8064 4312.6671 34122.2696 295.3903 29809.6026 34162.1466 297.1429 LDB: ============= START OF LOAD BALANCING ============== 470.157 LDB: ============== END OF LOAD BALANCING =============== 470.157 LDB: =============== DONE WITH MIGRATION ================ 470.157 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 2858.7411 3381.6170 3315.7643 336.2717 -36.6077 -450.0776 0.0000 20381.6339 4279.2301 34066.5729 293.1001 29787.3428 34102.2901 295.3699 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 2875.1791 3459.0560 3330.4412 354.7412 -38.1142 -546.0034 0.0000 20355.7506 4322.5925 34113.6431 296.0702 29791.0506 34149.1295 294.1548 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 2903.6002 3438.4858 3357.7548 358.5849 -37.2076 -517.9758 0.0000 20324.5384 4285.5948 34113.3755 293.5361 29827.7807 34149.8900 297.7034 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 2926.4366 3413.5594 3276.3378 336.5803 -36.1291 -518.6153 0.0000 20325.8194 4385.4142 34109.4033 300.3731 29723.9891 34147.3356 294.0411 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 2888.6659 3473.4850 3310.1234 328.6265 -37.9547 -495.5237 0.0000 20307.2543 4347.3350 34122.0118 297.7649 29774.6768 34161.4324 296.8455 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 2971.6276 3437.1995 3328.6145 344.5109 -38.0789 -560.1034 0.0000 20336.3921 4254.5127 34074.6749 291.4071 29820.1623 34110.9731 295.9207 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: 475.668, 0.0143837/step Wall: 478.643, 0.0144742/step, 0.679481 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 2913.5024 3469.1313 3330.8364 348.9395 -37.2295 -521.5785 0.0000 20365.9203 4303.0070 34172.5290 294.7287 29869.5219 34213.6129 296.9867 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 2947.2711 3393.2529 3313.7780 357.1578 -37.7226 -515.9219 0.0000 20368.9231 4378.7791 34205.5176 299.9186 29826.7385 34240.6169 298.3570 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 2959.3531 3414.8831 3313.8464 366.3994 -38.6271 -570.8054 0.0000 20347.1731 4382.1121 34174.3348 300.1469 29792.2227 34215.7318 297.0519 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 2962.0314 3442.0102 3295.2047 374.4425 -37.0792 -525.1029 0.0000 20391.1463 4287.7170 34190.3700 293.6814 29902.6530 34220.7112 297.3799 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 2896.7466 3417.0634 3309.0345 345.9660 -36.3180 -522.2191 0.0000 20409.3264 4336.5846 34156.1844 297.0285 29819.5998 34194.9318 297.1156 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 2907.6093 3429.2849 3323.6133 337.8223 -37.7941 -552.4119 0.0000 20384.6331 4378.7372 34171.4941 299.9157 29792.7569 34205.1322 297.5168 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 2877.1838 3483.6803 3314.7120 356.4509 -36.9065 -495.6836 0.0000 20335.8257 4387.0098 34222.2722 300.4823 29835.2625 34259.6124 299.2335 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 2924.7350 3461.7699 3293.3724 318.8219 -37.6019 -544.9927 0.0000 20346.6837 4430.7756 34193.5638 303.4800 29762.7882 34230.5322 298.4936 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 2867.5196 3491.4421 3341.8236 336.8617 -38.5494 -541.5244 0.0000 20371.1742 4298.6017 34127.3491 294.4269 29828.7473 34171.0902 297.3352 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 2911.4669 3448.5757 3325.6255 326.0573 -37.0055 -516.4343 0.0000 20361.9604 4347.9714 34168.2174 297.8085 29820.2460 34202.6889 297.0969 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: 489.241, 0.0135729/step Wall: 492.302, 0.0136582/step, 0.637384 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 2796.7888 3371.7103 3326.3685 363.6846 -36.4372 -496.2774 0.0000 20414.9767 4383.8227 34124.6370 300.2640 29740.8143 34159.5104 296.5725 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 2891.6397 3487.2326 3309.2533 343.3478 -36.3956 -541.3309 0.0000 20398.1061 4335.9144 34187.7675 296.9826 29851.8530 34224.2510 296.6776 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 2919.4415 3438.1586 3327.9040 335.2301 -38.4167 -525.5206 0.0000 20367.9910 4348.1681 34172.9560 297.8219 29824.7878 34213.9582 299.1173 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 2965.5382 3380.2316 3326.6857 317.9772 -38.6942 -530.0197 0.0000 20372.5411 4313.1080 34107.3678 295.4205 29794.2598 34148.2626 296.1432 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 2902.9206 3452.4979 3318.5193 364.1250 -36.8366 -525.8209 0.0000 20375.4455 4281.2445 34132.0953 293.2381 29850.8508 34171.5898 296.5956 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 2893.0878 3457.0587 3318.7121 332.0976 -37.7167 -507.6651 0.0000 20407.4293 4302.6092 34165.6127 294.7014 29863.0035 34203.8193 296.1645 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 2894.9478 3441.4200 3304.8963 351.9688 -37.7025 -564.6026 0.0000 20385.9703 4380.4047 34157.3027 300.0299 29776.8981 34200.9105 297.2386 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 2938.5504 3438.8039 3350.0395 335.8006 -36.9244 -578.4607 0.0000 20338.1466 4315.4763 34101.4323 295.5828 29785.9559 34145.9012 296.0283 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 2858.6433 3403.1843 3319.0351 349.6395 -36.9983 -469.9417 0.0000 20360.1638 4309.8753 34093.6013 295.1991 29783.7260 34131.8025 295.0456 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 2892.3953 3449.3163 3309.0920 353.4907 -37.4219 -520.6385 0.0000 20334.4908 4413.8610 34194.5856 302.3215 29780.7246 34234.1187 296.7167 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: 502.797, 0.0135564/step Wall: 505.942, 0.0136399/step, 0.632738 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 2916.7260 3440.8113 3337.4652 370.5940 -38.1113 -516.8326 0.0000 20361.4817 4330.8282 34202.9625 296.6343 29872.1343 34242.2470 299.7639 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 2945.8334 3467.5135 3380.0470 368.4869 -37.8622 -514.2998 0.0000 20345.3737 4291.2211 34246.3137 293.9214 29955.0925 34282.2919 298.7924 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 2943.6327 3507.5454 3315.1478 334.5025 -37.0949 -526.3328 0.0000 20330.1306 4367.4900 34235.0213 299.1454 29867.5314 34272.7547 301.3038 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 2900.2370 3467.4425 3354.3220 325.3239 -38.1941 -511.6392 0.0000 20347.3520 4433.8164 34278.6604 303.6883 29844.8440 34317.8978 300.4669 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 2939.5191 3533.0957 3310.8067 352.7087 -38.2091 -523.2342 0.0000 20326.0289 4425.3953 34326.1112 303.1115 29900.7158 34363.7998 302.2978 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 2929.6564 3522.8630 3329.1800 358.2951 -39.0974 -562.7341 0.0000 20356.8302 4417.2211 34312.2143 302.5516 29894.9932 34352.9833 303.7748 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 2976.4183 3418.6304 3332.4064 360.4886 -37.4561 -523.4440 0.0000 20340.5064 4362.2826 34229.8326 298.7887 29867.5500 34268.8258 301.6896 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 2936.4634 3484.8167 3334.2779 362.7891 -37.8551 -574.4809 0.0000 20350.1121 4362.2799 34218.4032 298.7885 29856.1232 34255.9685 300.5652 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 2873.2477 3438.9001 3304.4331 352.1189 -37.5183 -474.7942 0.0000 20392.8077 4305.0065 34154.2013 294.8656 29849.1949 34189.9899 298.6460 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 2903.5760 3440.6280 3308.6350 346.9098 -37.7361 -522.4039 0.0000 20350.5926 4314.4762 34104.6776 295.5142 29790.2014 34143.9648 297.2871 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: 516.438, 0.0136413/step Wall: 519.666, 0.0137245/step, 0.632852 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 2914.6057 3417.2080 3334.1156 378.5517 -37.2545 -558.9324 0.0000 20398.7606 4280.7002 34127.7548 293.2008 29847.0546 34166.9042 295.9407 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 2930.2795 3510.2550 3296.2659 342.0519 -39.7532 -543.4905 0.0000 20348.4465 4271.6692 34115.7242 292.5822 29844.0550 34152.6921 295.9153 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 2922.6560 3443.0106 3320.4684 356.2809 -38.2179 -532.2356 0.0000 20370.4271 4268.4335 34110.8230 292.3606 29842.3895 34149.9497 296.1323 LDB: ============= START OF LOAD BALANCING ============== 523.887 LDB: ============== END OF LOAD BALANCING =============== 523.887 LDB: =============== DONE WITH MIGRATION ================ 523.887 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 2869.5252 3521.8731 3336.8415 345.8484 -37.0324 -536.3793 0.0000 20340.0659 4280.9124 34121.6548 293.2153 29840.7424 34157.9822 296.7073 LDB: ============= START OF LOAD BALANCING ============== 525.256 LDB: ============== END OF LOAD BALANCING =============== 525.256 LDB: =============== DONE WITH MIGRATION ================ 525.256 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 2949.2400 3479.1779 3338.2495 338.8830 -38.1126 -554.6103 0.0000 20390.8959 4298.0238 34201.7473 294.3874 29903.7235 34241.7553 296.4547 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 2917.5232 3444.1687 3308.5406 350.2160 -38.2927 -599.7615 0.0000 20391.6577 4348.6952 34122.7471 297.8580 29774.0520 34166.2207 297.4559 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 2869.8163 3455.4066 3315.9995 351.1380 -38.9390 -600.6786 0.0000 20373.2488 4348.6256 34074.6173 297.8533 29725.9917 34113.8180 294.6622 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 2975.9509 3384.0931 3301.4007 342.8087 -38.4720 -516.1918 0.0000 20390.1332 4296.7205 34136.4434 294.2981 29839.7229 34174.3704 297.0351 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 2911.3830 3446.0070 3292.9800 339.2323 -40.4479 -542.9804 0.0000 20393.4341 4376.5770 34176.1851 299.7678 29799.6082 34221.1956 296.0637 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 2915.8173 3421.3809 3303.0776 360.4978 -38.6672 -529.1038 0.0000 20373.7715 4312.6640 34119.4381 295.3901 29806.7741 34157.9910 298.1709 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: 530.189, 0.013751/step Wall: 533.5, 0.0138343/step, 0.634073 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 2928.5431 3407.8595 3330.8267 364.4066 -37.5284 -589.4934 0.0000 20411.1010 4354.7193 34170.4344 298.2706 29815.7151 34211.2575 297.1675 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 2972.1708 3478.3218 3334.3101 352.9646 -38.2777 -556.1575 0.0000 20360.9442 4283.6452 34187.9216 293.4025 29904.2763 34225.5832 298.6292 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 2901.2578 3469.2034 3325.4377 330.6703 -38.3708 -528.2743 0.0000 20357.5313 4312.4527 34129.9081 295.3756 29817.4554 34168.7552 298.0753 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 2895.5213 3400.0698 3374.1843 356.3739 -38.1288 -530.5929 0.0000 20356.2962 4320.0386 34133.7624 295.8952 29813.7238 34173.6606 296.6630 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 2872.3939 3513.0297 3337.3652 339.1895 -39.2028 -580.5104 0.0000 20401.2986 4349.7922 34193.3558 297.9332 29843.5637 34234.7258 298.4154 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 2882.2315 3413.0897 3344.6488 362.7185 -40.3753 -511.6962 0.0000 20371.5979 4415.2281 34237.4430 302.4151 29822.2149 34278.6976 298.6630 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 2910.5798 3497.7216 3314.0987 345.1110 -38.1972 -530.6221 0.0000 20379.1786 4301.1792 34179.0496 294.6035 29877.8704 34219.6599 299.1750 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 2958.0669 3443.3780 3343.6531 336.6310 -37.7448 -588.2073 0.0000 20338.1644 4350.4836 34144.4248 297.9805 29793.9413 34189.7360 297.6688 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 2918.8064 3466.0905 3329.6762 318.5013 -38.2445 -519.6493 0.0000 20369.3772 4368.9690 34213.5267 299.2467 29844.5577 34248.5478 297.7443 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 2913.2259 3430.7622 3313.1412 342.9528 -39.4981 -552.5137 0.0000 20383.5275 4427.4608 34219.0587 303.2530 29791.5979 34256.2460 299.1296 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: 544.557, 0.0143676/step Wall: 547.959, 0.0144589/step, 0.658685 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 2889.4301 3463.8643 3298.7273 358.7370 -37.6011 -507.9790 0.0000 20401.9987 4301.9605 34169.1376 294.6570 29867.1772 34211.5593 297.8493 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 2957.5488 3444.7499 3297.6565 338.8755 -38.5203 -565.0324 0.0000 20404.0623 4375.8658 34215.2061 299.7190 29839.3403 34256.0805 298.1539 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 2934.7200 3451.7207 3315.6811 339.5367 -38.6188 -491.1113 0.0000 20364.9114 4303.4349 34180.2747 294.7580 29876.8398 34217.3496 299.0816 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 2917.6005 3503.9179 3296.3626 362.7578 -38.6440 -482.7717 0.0000 20347.4036 4285.7064 34192.3331 293.5437 29906.6267 34229.9764 297.8559 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 2889.4705 3526.0144 3292.2062 339.3646 -38.0659 -539.0321 0.0000 20370.7475 4315.7847 34156.4899 295.6039 29840.7052 34201.7718 298.3691 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 2919.7756 3473.1950 3311.2310 320.2858 -37.6476 -556.8066 0.0000 20319.4237 4377.4406 34126.8975 299.8269 29749.4569 34166.2130 298.5959 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 2955.7748 3439.5978 3318.4639 342.1670 -38.0896 -564.3621 0.0000 20339.9179 4323.9315 34117.4011 296.1619 29793.4696 34159.1080 296.9185 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 2834.7798 3475.0862 3335.9196 333.3689 -38.6910 -509.4696 0.0000 20359.1973 4399.2671 34189.4584 301.3219 29790.1913 34227.9883 298.2863 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 2950.0076 3390.8637 3296.2902 365.8911 -38.4055 -551.4830 0.0000 20382.4538 4397.7022 34193.3201 301.2147 29795.6179 34236.4162 298.9137 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 2938.0546 3462.5397 3298.3664 360.2195 -37.5855 -562.9992 0.0000 20361.9743 4371.9809 34192.5507 299.4530 29820.5698 34229.3068 299.5679 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: 558.059, 0.0135024/step Wall: 561.545, 0.0135854/step, 0.615118 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 2993.2813 3495.6240 3326.7735 335.3463 -37.1204 -591.5238 0.0000 20348.5487 4312.6543 34183.5839 295.3895 29870.9295 34224.0206 298.9364 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 2882.7301 3453.9875 3320.1998 323.4656 -37.7830 -479.8217 0.0000 20353.7030 4367.2320 34183.7133 299.1277 29816.4813 34221.7589 299.1257 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 2951.0395 3439.2749 3317.7079 352.4759 -39.1813 -531.3875 0.0000 20351.7394 4404.3741 34246.0430 301.6717 29841.6689 34283.3967 299.5681 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 2978.2018 3391.9174 3323.2836 335.3186 -39.3064 -520.5602 0.0000 20404.7446 4374.9682 34248.5675 299.6576 29873.5994 34286.7865 300.4779 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 2917.7890 3476.2073 3295.8609 338.6690 -39.5795 -498.0642 0.0000 20402.9706 4350.8873 34244.7404 298.0082 29893.8531 34279.9845 300.4845 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 2985.8770 3462.6732 3307.4717 349.7428 -39.2265 -532.9850 0.0000 20341.8652 4320.0187 34195.4370 295.8939 29875.4183 34230.9899 300.2516 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 2940.8311 3517.8996 3287.7714 348.8482 -39.4505 -544.6332 0.0000 20353.1520 4289.8683 34154.2867 293.8288 29864.4185 34193.9305 299.1363 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 2978.2923 3472.4906 3310.3242 356.9058 -38.4761 -574.1036 0.0000 20356.1759 4313.6445 34175.2536 295.4573 29861.6091 34209.1055 298.5104 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 2952.6831 3443.8453 3307.2719 342.1007 -39.1456 -576.0747 0.0000 20391.1373 4386.8727 34208.6907 300.4729 29821.8181 34244.1141 298.0927 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 2954.4203 3457.0529 3285.6178 330.9838 -39.0541 -532.8998 0.0000 20372.0012 4369.1296 34197.2518 299.2577 29828.1222 34237.2326 299.2800 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: 571.802, 0.0137427/step Wall: 575.371, 0.0138259/step, 0.622164 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 2929.9096 3476.2007 3322.5571 338.0859 -39.1750 -521.9670 0.0000 20352.1924 4379.5005 34237.3042 299.9680 29857.8036 34280.5067 299.6865 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 2898.7029 3486.1281 3295.3045 341.5855 -41.1382 -552.1433 0.0000 20379.4345 4374.5952 34182.4693 299.6320 29807.8741 34222.4772 298.9346 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 2882.0846 3477.3699 3280.1782 346.8853 -40.0563 -513.3819 0.0000 20370.8620 4323.5860 34127.5279 296.1382 29803.9418 34165.3958 297.3236 LDB: ============= START OF LOAD BALANCING ============== 579.612 LDB: ============== END OF LOAD BALANCING =============== 579.612 LDB: =============== DONE WITH MIGRATION ================ 579.612 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 2870.8602 3459.6470 3300.1925 318.7489 -40.3120 -517.8717 0.0000 20353.9712 4346.8181 34092.0543 297.7295 29745.2362 34128.3284 295.4417 LDB: ============= START OF LOAD BALANCING ============== 580.962 LDB: ============== END OF LOAD BALANCING =============== 580.962 LDB: =============== DONE WITH MIGRATION ================ 580.962 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 2913.9764 3472.8844 3301.0318 339.0963 -40.8376 -511.0300 0.0000 20350.0487 4286.7409 34111.9109 293.6146 29825.1700 34147.0668 296.9227 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 2992.3261 3492.5140 3281.2381 329.3314 -38.7167 -537.8060 0.0000 20331.7147 4302.8310 34153.4326 294.7166 29850.6016 34195.1430 298.2052 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 2883.2150 3414.8496 3331.2622 338.0083 -37.5604 -473.2872 0.0000 20358.2973 4317.1783 34131.9632 295.6993 29814.7848 34173.2161 296.0264 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 2958.7582 3419.3191 3335.0094 364.2945 -39.6411 -573.5507 0.0000 20413.8093 4306.2375 34184.2363 294.9500 29877.9988 34217.7388 297.4581 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 2872.3108 3491.8081 3288.9629 327.3146 -38.9171 -503.1545 0.0000 20360.1780 4360.2537 34158.7564 298.6497 29798.5027 34194.8142 297.3321 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 2891.6044 3443.2081 3307.3729 352.2864 -39.3631 -550.7239 0.0000 20350.3113 4312.4835 34067.1797 295.3778 29754.6962 34102.4355 296.4024 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: 585.678, 0.0138758/step Wall: 589.332, 0.0139611/step, 0.62437 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 2957.3914 3416.3347 3333.4819 334.6180 -38.9990 -584.1035 0.0000 20387.1768 4311.4027 34117.3031 295.3037 29805.9003 34155.6096 295.6467 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 2911.2635 3441.6892 3314.8771 353.5204 -39.3971 -525.6314 0.0000 20365.1431 4330.0922 34151.5568 296.5838 29821.4646 34191.8385 295.5454 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 2940.3877 3483.6996 3286.4583 337.8365 -39.0768 -525.8888 0.0000 20359.7009 4321.6696 34164.7871 296.0070 29843.1174 34204.9412 299.1907 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 2930.8008 3516.1556 3336.4707 338.4856 -39.3588 -534.1430 0.0000 20332.1494 4281.7792 34162.3396 293.2747 29880.5604 34201.7029 298.0324 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 2947.0302 3520.6574 3308.0376 332.6232 -37.9918 -547.1343 0.0000 20326.0443 4331.9508 34181.2175 296.7112 29849.2666 34218.8453 298.8661 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 2896.5217 3462.8313 3338.5782 357.0536 -40.1810 -554.7633 0.0000 20382.8004 4333.3157 34176.1566 296.8046 29842.8409 34219.6064 298.1188 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 2836.7055 3461.6669 3284.5281 336.7621 -38.7179 -532.2534 0.0000 20401.6791 4392.6082 34142.9787 300.8658 29750.3705 34182.7074 298.3041 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 2910.8909 3411.6209 3355.1296 356.2692 -37.6226 -521.3061 0.0000 20355.2985 4366.9645 34197.2448 299.1094 29830.2803 34239.6267 298.6832 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 2926.7697 3481.3220 3314.5622 362.7968 -40.0802 -556.2129 0.0000 20377.5144 4375.9399 34242.6118 299.7241 29866.6720 34281.3469 300.2305 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 2938.2910 3537.8495 3342.7309 362.5113 -37.5474 -597.9005 0.0000 20385.0288 4379.6528 34310.6164 299.9784 29930.9636 34353.5112 301.2612 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: 599.266, 0.0135884/step Wall: 603.003, 0.0136717/step, 0.607633 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 2886.4842 3445.2577 3367.6782 341.6499 -39.7258 -525.8261 0.0000 20385.8645 4376.9459 34238.3285 299.7930 29861.3826 34273.5809 303.1026 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 2997.4078 3417.4737 3338.6642 347.5134 -40.1658 -547.7545 0.0000 20357.1243 4329.3510 34199.6141 296.5331 29870.2631 34235.6857 298.6332 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 2910.3686 3463.0867 3352.3675 358.8503 -39.1198 -576.5959 0.0000 20318.7412 4306.0720 34093.7707 294.9386 29787.6987 34133.2776 297.3819 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 2919.4618 3385.4787 3321.1378 371.6930 -39.4067 -559.8645 0.0000 20307.5559 4420.5513 34126.6073 302.7797 29706.0560 34166.9744 296.3060 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 2921.1549 3475.6395 3315.6693 331.9248 -39.6687 -542.1249 0.0000 20359.0829 4285.9285 34107.6062 293.5589 29821.6777 34145.5001 295.9674 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 2900.1367 3442.7655 3316.2431 356.4176 -39.9686 -570.2949 0.0000 20374.2190 4308.7701 34088.2883 295.1234 29779.5181 34130.1301 295.1404 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 3032.1118 3410.1853 3325.8263 374.6883 -40.5137 -576.2715 0.0000 20309.9032 4283.0249 34118.9547 293.3600 29835.9298 34160.1771 296.6744 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 2921.3451 3462.2376 3297.2026 349.3397 -39.4657 -511.8855 0.0000 20350.1892 4322.8638 34151.8268 296.0887 29828.9630 34187.8770 298.3034 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 2891.4679 3487.0403 3281.8221 355.2760 -38.3470 -523.1130 0.0000 20342.6577 4380.6075 34177.4115 300.0438 29796.8040 34224.8872 298.9538 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 2954.6376 3477.3465 3311.6556 353.2699 -38.4656 -556.5392 0.0000 20346.8285 4335.3860 34184.1192 296.9464 29848.7333 34219.9688 297.2773 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: 613.015, 0.0137487/step Wall: 616.836, 0.0138326/step, 0.61094 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 2905.7112 3520.4052 3321.4116 345.0315 -38.3158 -552.7387 0.0000 20346.6462 4394.2556 34242.4068 300.9786 29848.1512 34285.7976 300.7395 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 2970.4631 3432.3417 3297.2292 344.1026 -38.4285 -524.2578 0.0000 20377.2989 4413.1604 34271.9097 302.2735 29858.7493 34313.3247 301.3799 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 2904.7749 3495.2851 3327.5551 341.6050 -37.5825 -506.0600 0.0000 20379.7983 4340.7042 34246.0801 297.3107 29905.3759 34281.8384 302.4453 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 2951.7225 3417.5332 3313.8693 362.9538 -39.1261 -555.6553 0.0000 20378.4047 4405.5491 34235.2512 301.7522 29829.7020 34275.6555 300.7136 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 2961.0360 3491.3143 3323.0669 346.6060 -37.4934 -615.4784 0.0000 20392.2333 4352.4309 34213.7156 298.1139 29861.2847 34254.4942 300.6124 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 2929.3224 3447.1488 3342.7997 338.8177 -39.2790 -531.7502 0.0000 20367.0126 4360.5688 34214.6409 298.6713 29854.0721 34252.8049 301.0334 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 2950.5558 3464.3369 3328.6942 344.9424 -38.0100 -548.9691 0.0000 20362.4365 4340.7851 34204.7719 297.3162 29863.9868 34240.0399 299.3807 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 2923.9143 3464.7031 3326.0199 352.2674 -37.1614 -503.0490 0.0000 20303.5468 4336.1480 34166.3891 296.9986 29830.2411 34204.8789 299.9245 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 2967.2097 3419.0740 3327.5584 364.0071 -38.8810 -555.9637 0.0000 20324.1872 4382.6845 34189.8761 300.1861 29807.1916 34222.8641 298.9166 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 2936.5064 3489.5082 3334.3044 354.4141 -39.4565 -601.1408 0.0000 20338.3070 4406.3080 34218.7509 301.8041 29812.4429 34263.2300 300.1759 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: 626.982, 0.0139676/step Wall: 630.892, 0.0140555/step, 0.616882 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 2931.1056 3437.6021 3338.0523 336.4884 -39.1645 -520.4462 0.0000 20353.6315 4387.3930 34224.6622 300.5086 29837.2692 34260.8164 300.2443 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 2959.3307 3520.0103 3318.9793 321.2500 -37.8866 -539.3864 0.0000 20321.5451 4347.3878 34211.2302 297.7685 29863.8424 34251.9971 300.8884 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 2925.3104 3480.5195 3313.4138 351.4942 -39.4275 -517.7298 0.0000 20313.7397 4341.4193 34168.7396 297.3597 29827.3204 34207.4857 298.6719 LDB: ============= START OF LOAD BALANCING ============== 635.798 LDB: ============== END OF LOAD BALANCING =============== 635.799 LDB: =============== DONE WITH MIGRATION ================ 635.799 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 2968.3429 3415.4475 3300.8129 341.2547 -39.6600 -535.4635 0.0000 20358.4185 4412.2485 34221.4015 302.2110 29809.1530 34265.3371 301.1615 LDB: ============= START OF LOAD BALANCING ============== 637.245 LDB: ============== END OF LOAD BALANCING =============== 637.245 LDB: =============== DONE WITH MIGRATION ================ 637.245 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 2930.9440 3407.1710 3312.4191 362.3556 -38.9515 -488.1499 0.0000 20350.0663 4404.4459 34240.3005 301.6766 29835.8546 34279.5161 301.9512 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 2929.2634 3463.5005 3339.7413 380.7088 -38.6186 -516.7420 0.0000 20343.2007 4353.5418 34254.5959 298.1900 29901.0541 34293.9676 300.8251 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 2966.3661 3487.0951 3362.5828 326.4605 -39.1943 -537.1765 0.0000 20294.9403 4364.2063 34225.2803 298.9204 29861.0740 34260.3491 300.6507 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 2957.2623 3490.9385 3317.3496 351.6841 -39.1243 -592.6621 0.0000 20333.3578 4430.1410 34248.9469 303.4366 29818.8059 34293.5525 301.2114 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 2896.0647 3522.9749 3292.3955 335.9013 -38.4220 -520.7439 0.0000 20349.8553 4358.6038 34196.6297 298.5367 29838.0258 34231.0509 301.1834 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 2898.7878 3536.5389 3326.0314 354.0753 -38.5661 -544.2689 0.0000 20372.1888 4318.1459 34222.9332 295.7656 29904.7873 34261.0232 300.2619 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: 641.39, 0.0144076/step Wall: 645.391, 0.014499/step, 0.632318 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 2958.7818 3492.4468 3322.5566 360.1874 -39.3266 -540.3701 0.0000 20308.3071 4403.9819 34266.5649 301.6448 29862.5830 34303.8358 301.4908 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 2926.9403 3440.0220 3357.0985 339.8282 -38.0951 -490.2851 0.0000 20299.4427 4378.0146 34212.9661 299.8662 29834.9515 34249.4351 300.9708 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 2851.8131 3426.1872 3329.0789 338.5522 -37.9541 -452.4039 0.0000 20329.5338 4402.5730 34187.3802 301.5483 29784.8072 34225.1051 301.0725 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 2955.1197 3514.8885 3277.7683 352.6637 -37.3428 -561.6264 0.0000 20344.9295 4409.8930 34256.2936 302.0497 29846.4006 34297.4632 300.5227 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 2942.7261 3467.6352 3287.3019 324.2682 -38.3665 -512.4343 0.0000 20339.5880 4437.6460 34248.3646 303.9506 29810.7186 34290.4012 304.0518 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 2904.8705 3495.1158 3311.2603 349.8351 -38.7383 -580.5611 0.0000 20286.9917 4465.5263 34194.3003 305.8602 29728.7740 34241.2046 301.4907 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 2962.9948 3514.4602 3294.1166 323.7482 -37.4410 -562.9980 0.0000 20313.8323 4381.0531 34189.7661 300.0743 29808.7130 34227.6331 300.0685 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 2934.5361 3431.0856 3304.1923 331.6082 -37.1307 -514.2687 0.0000 20301.1136 4353.8873 34105.0238 298.2137 29751.1365 34142.7270 299.0063 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 2903.8556 3437.2051 3284.6331 322.4004 -37.4990 -517.2212 0.0000 20344.5877 4393.0842 34131.0460 300.8984 29737.9618 34173.7685 298.7877 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 2921.6185 3434.5979 3313.6862 328.5570 -35.9790 -551.5699 0.0000 20350.3314 4291.5138 34052.7558 293.9415 29761.2420 34094.9089 296.4282 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: 655.14, 0.0137497/step Wall: 659.228, 0.0138378/step, 0.599638 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 2944.7407 3372.4171 3312.0417 359.4240 -38.9720 -564.1800 0.0000 20355.8280 4294.2258 34035.5253 294.1272 29741.2995 34080.1844 294.1399 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 2931.6155 3430.4677 3309.3052 312.6711 -38.9412 -513.7005 0.0000 20265.5947 4349.1123 34046.1248 297.8866 29697.0126 34086.6618 295.5853 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 2967.9183 3434.5729 3295.4704 337.8113 -39.5878 -572.4478 0.0000 20306.3147 4352.1894 34082.2414 298.0974 29730.0520 34119.6730 295.9710 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 2972.0752 3466.7310 3304.3140 341.3488 -39.4320 -503.9278 0.0000 20274.1396 4273.0390 34088.2877 292.6761 29815.2487 34124.7203 296.9490 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 2889.0703 3452.6924 3297.4642 312.6550 -39.3552 -533.2709 0.0000 20320.9508 4354.1053 34054.3119 298.2286 29700.2065 34090.2441 296.2772 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 2956.5117 3404.5819 3304.4611 313.2662 -38.5031 -490.9995 0.0000 20333.6666 4239.8904 34022.8753 290.4056 29782.9849 34060.0015 296.5341 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 2936.0926 3482.1203 3271.7346 349.7887 -36.8189 -534.4160 0.0000 20314.4616 4311.7168 34094.6798 295.3252 29782.9629 34134.3340 295.7495 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 2894.3884 3403.0412 3324.7493 372.5950 -38.3444 -452.1456 0.0000 20258.0410 4296.6734 34058.9984 294.2949 29762.3249 34096.0111 297.6773 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 2855.6531 3510.4380 3258.3114 342.6023 -37.4473 -478.7712 0.0000 20247.0259 4296.2613 33994.0736 294.2666 29697.8123 34031.8301 296.6952 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 2926.2599 3460.5547 3290.4468 350.5720 -38.2165 -560.7132 0.0000 20279.5751 4301.4595 34009.9383 294.6227 29708.4788 34049.6652 293.5292 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: 668.827, 0.0136868/step Wall: 673.002, 0.0137735/step, 0.593025 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 2947.2046 3456.3210 3308.4363 341.8031 -38.2540 -553.5888 0.0000 20281.5728 4282.4516 34025.9465 293.3208 29743.4950 34062.8925 295.5345 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 2934.1870 3467.9225 3285.8553 336.2911 -40.0356 -541.8314 0.0000 20268.4437 4295.9253 34006.7579 294.2436 29710.8326 34044.4677 295.7891 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 2917.7381 3426.7051 3307.6526 334.9042 -38.4656 -520.4190 0.0000 20250.3670 4252.1038 33930.5862 291.2421 29678.4825 33969.9096 292.9523 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 2888.8962 3461.3371 3303.5583 362.3146 -38.4413 -557.8795 0.0000 20264.6389 4283.7896 33968.2140 293.4124 29684.4243 34008.0393 293.9568 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 2851.7858 3482.1764 3268.3221 353.7746 -36.1875 -508.3142 0.0000 20302.2775 4275.8707 33989.7053 292.8700 29713.8346 34030.5382 294.1981 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 2910.1618 3431.3303 3315.3359 344.1116 -35.7354 -539.5637 0.0000 20316.2209 4287.0724 34028.9338 293.6373 29741.8614 34070.7293 295.0665 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 2868.7728 3458.8661 3323.1831 358.1532 -38.4675 -538.6412 0.0000 20310.3407 4341.6448 34083.8520 297.3751 29742.2072 34125.4827 296.0381 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 2929.1448 3474.5004 3332.0506 360.1512 -39.5844 -552.9655 0.0000 20261.4236 4315.3588 34080.0795 295.5747 29764.7207 34120.7547 295.9753 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 2855.3195 3376.9818 3361.9182 341.8496 -38.8794 -464.8415 0.0000 20259.6403 4370.5449 34062.5335 299.3546 29691.9886 34104.9176 297.8046 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 2902.5827 3411.6021 3368.2689 359.3419 -39.4892 -523.8800 0.0000 20288.1955 4348.9588 34115.5805 297.8761 29766.6217 34151.4983 298.1230 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: 682.608, 0.0137814/step Wall: 686.867, 0.0138654/step, 0.593131 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 2883.9201 3484.1436 3307.5941 365.2995 -39.2584 -513.0775 0.0000 20308.1319 4337.4287 34134.1819 297.0863 29796.7533 34174.1354 298.4141 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 2955.5880 3468.5287 3297.3775 350.6767 -37.6203 -571.1651 0.0000 20310.0364 4346.2801 34119.7020 297.6926 29773.4219 34155.1070 299.3735 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 2912.4943 3521.8717 3305.1762 323.6123 -36.9641 -541.9478 0.0000 20351.0030 4355.1390 34190.3845 298.2994 29835.2456 34229.2389 298.2406 LDB: ============= START OF LOAD BALANCING ============== 691.163 LDB: ============== END OF LOAD BALANCING =============== 691.163 LDB: =============== DONE WITH MIGRATION ================ 691.163 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 3013.4462 3508.3383 3295.3496 346.8129 -35.8382 -559.1733 0.0000 20325.0592 4314.1137 34208.1085 295.4894 29893.9948 34244.7910 301.1402 LDB: ============= START OF LOAD BALANCING ============== 692.609 LDB: ============== END OF LOAD BALANCING =============== 692.609 LDB: =============== DONE WITH MIGRATION ================ 692.609 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 2896.9305 3455.5860 3335.9108 344.6738 -37.4587 -518.0406 0.0000 20342.0719 4387.3262 34206.9999 300.5040 29819.6737 34245.3106 302.0633 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 2936.5735 3491.6136 3293.0370 355.8014 -38.0136 -573.1024 0.0000 20278.3864 4384.1362 34128.4321 300.2855 29744.2959 34169.2717 300.9072 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 2927.5664 3514.5727 3281.0982 346.9301 -37.7336 -508.9040 0.0000 20273.2651 4358.5864 34155.3812 298.5355 29796.7948 34195.1333 299.3019 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 2948.3227 3473.0221 3328.8503 344.5804 -38.4725 -539.6100 0.0000 20310.4453 4375.2077 34202.3460 299.6740 29827.1382 34240.4212 300.6860 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 2894.2620 3532.1066 3297.6544 318.7244 -38.1286 -528.9646 0.0000 20329.3873 4396.0268 34201.0684 301.1000 29805.0415 34244.3099 301.8351 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 2886.3812 3461.0359 3299.7125 344.0393 -38.8231 -487.3874 0.0000 20324.9583 4385.7333 34175.6499 300.3949 29789.9166 34217.5035 299.3205 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: 696.423, 0.0138151/step Wall: 700.769, 0.0139021/step, 0.59084 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 2919.1419 3463.2531 3270.0402 353.1414 -37.8812 -482.1183 0.0000 20285.1303 4365.7973 34136.5045 299.0294 29770.7072 34175.8004 300.1620 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 3005.0589 3432.6734 3289.4498 364.0960 -38.9950 -537.9503 0.0000 20306.4521 4335.0701 34155.8550 296.9248 29820.7850 34195.2248 299.2800 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 2919.3879 3504.0240 3284.0529 329.3091 -38.4784 -487.7994 0.0000 20317.5172 4328.1583 34156.1717 296.4514 29828.0134 34196.8495 298.9209 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 2932.1420 3417.5276 3360.1048 349.7541 -36.9172 -474.1034 0.0000 20262.7780 4371.9953 34183.2811 299.4539 29811.2858 34226.4047 300.5813 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 2874.4999 3419.9320 3294.6585 338.7874 -37.5223 -513.3924 0.0000 20326.0914 4389.9287 34092.9832 300.6823 29703.0545 34126.4997 300.3106 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 2851.6512 3523.5088 3273.6089 338.1037 -38.3341 -507.9617 0.0000 20318.4318 4361.6997 34120.7083 298.7488 29759.0086 34155.3896 298.0713 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 2972.8214 3477.7393 3289.2014 348.0851 -38.0511 -561.5912 0.0000 20245.3116 4390.4834 34123.9999 300.7203 29733.5166 34164.2305 300.0166 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 2915.8650 3471.5439 3312.3870 346.9423 -39.5868 -528.3556 0.0000 20296.7075 4374.9628 34150.4661 299.6572 29775.5033 34196.3553 298.9506 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 2968.5229 3491.6899 3322.6890 348.7775 -40.5139 -567.0602 0.0000 20284.2408 4332.0742 34140.4202 296.7196 29808.3460 34179.6086 300.4172 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 2879.0729 3493.4283 3280.2852 351.8363 -37.7867 -501.9649 0.0000 20288.4982 4388.7983 34142.1676 300.6048 29753.3693 34186.2181 298.7132 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: 710.25, 0.0138274/step Wall: 714.684, 0.0139147/step, 0.587508 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 2948.7816 3417.8717 3323.8100 347.3055 -38.8317 -518.9105 0.0000 20302.3844 4298.1114 34080.5223 294.3934 29782.4109 34116.0028 299.0241 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 2914.9332 3509.4676 3281.1457 340.0740 -38.5417 -536.2365 0.0000 20259.2898 4355.1534 34085.2856 298.3004 29730.1322 34125.6349 296.9367 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 2949.7313 3405.0752 3266.5736 349.0777 -38.2957 -512.8671 0.0000 20284.8041 4364.4610 34068.5600 298.9379 29704.0990 34104.7576 298.1221 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 2954.5219 3397.3398 3295.8972 346.3765 -38.1113 -533.7651 0.0000 20305.7220 4289.4626 34017.4436 293.8010 29727.9809 34052.0547 295.5804 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 2963.6043 3406.5919 3308.7092 358.1804 -39.3730 -535.0803 0.0000 20281.1570 4386.8129 34130.6026 300.4689 29743.7897 34174.1148 296.5893 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 2967.1728 3365.5211 3350.8158 358.3034 -39.6990 -516.7500 0.0000 20305.5756 4290.5738 34081.5135 293.8771 29790.9397 34118.3641 297.9015 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 3007.2475 3491.3968 3309.5849 351.6139 -38.8280 -545.0698 0.0000 20243.0998 4341.1865 34160.2317 297.3437 29819.0452 34199.1251 298.0329 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 2972.6543 3473.0943 3305.7572 347.7622 -39.8607 -532.0969 0.0000 20255.6437 4381.7281 34164.6821 300.1206 29782.9540 34198.7798 300.0260 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 2973.2290 3487.7082 3331.7976 361.2765 -38.8920 -551.1862 0.0000 20262.3084 4404.1657 34230.4072 301.6574 29826.2415 34263.7635 301.3569 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 2951.1445 3505.7791 3340.1215 349.3752 -38.0711 -523.9042 0.0000 20295.9545 4342.4282 34222.8278 297.4288 29880.3996 34261.8766 300.2827 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: 724.161, 0.0139105/step Wall: 728.682, 0.0139977/step, 0.587127 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 2912.3632 3385.4635 3372.8121 353.7954 -38.5880 -531.9234 0.0000 20302.8178 4401.4187 34158.1593 301.4693 29756.7405 34197.6787 300.2940 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 2914.1459 3463.6633 3313.2602 350.5298 -40.0854 -524.2402 0.0000 20248.9586 4352.6572 34078.8896 298.1294 29726.2323 34112.9643 298.4147 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 2889.3441 3377.6232 3340.2047 361.7241 -40.4201 -520.8782 0.0000 20271.3090 4342.0475 34020.9543 297.4027 29678.9068 34060.0346 296.8958 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 2929.1134 3472.3557 3300.8832 347.3135 -40.3033 -543.7801 0.0000 20286.2516 4316.8130 34068.6470 295.6743 29751.8340 34114.9278 296.1133 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 2924.5954 3441.4400 3276.6985 363.5321 -39.5181 -508.3970 0.0000 20259.0732 4270.4154 33987.8397 292.4964 29717.4243 34029.4262 297.3148 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 2882.7265 3426.1066 3265.8361 354.7147 -39.0121 -480.1636 0.0000 20263.5928 4339.1825 34012.9834 297.2065 29673.8009 34055.6578 296.1911 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 2891.1939 3518.7240 3282.6672 343.6593 -36.9532 -573.8364 0.0000 20326.5477 4322.8340 34074.8364 296.0867 29752.0024 34116.0495 295.7131 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 2942.9472 3508.8904 3287.4297 354.8809 -38.1421 -566.3588 0.0000 20326.8895 4307.4994 34124.0364 295.0364 29816.5369 34163.1577 296.3740 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 2916.7714 3445.8744 3291.8578 341.0156 -38.5487 -532.2972 0.0000 20298.4222 4390.8447 34113.9402 300.7450 29723.0954 34155.1966 299.1842 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 2939.9016 3468.5836 3305.6334 354.5027 -39.4873 -453.5168 0.0000 20232.9855 4310.5421 34119.1447 295.2448 29808.6026 34154.5148 298.0897 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: 737.974, 0.0138131/step Wall: 742.58, 0.013898/step, 0.579085 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 2898.2641 3511.9452 3310.2725 346.6762 -40.0359 -516.5672 0.0000 20273.9428 4378.5354 34163.0330 299.9019 29784.4976 34201.5534 299.8459 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 2934.2153 3505.2728 3327.5507 358.5641 -37.6354 -587.2556 0.0000 20303.1174 4342.1228 34145.9522 297.4079 29803.8293 34191.2070 300.3880 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 2930.3319 3503.0386 3300.8856 356.9595 -38.7359 -532.4080 0.0000 20269.7986 4370.9532 34160.8234 299.3826 29789.8702 34201.0326 300.3855 LDB: ============= START OF LOAD BALANCING ============== 746.763 LDB: ============== END OF LOAD BALANCING =============== 746.763 LDB: =============== DONE WITH MIGRATION ================ 746.763 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 2937.9594 3514.2640 3330.5593 342.6541 -37.8023 -539.0319 0.0000 20246.5740 4425.5954 34220.7720 303.1252 29795.1766 34259.2520 302.5743 LDB: ============= START OF LOAD BALANCING ============== 748.155 LDB: ============== END OF LOAD BALANCING =============== 748.155 LDB: =============== DONE WITH MIGRATION ================ 748.155 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 2910.8684 3454.8367 3322.1965 350.7925 -37.8946 -545.7696 0.0000 20269.6845 4358.0548 34082.7693 298.4991 29724.7144 34122.0555 300.1851 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 2899.4635 3384.2686 3312.6079 333.2408 -37.5610 -510.3120 0.0000 20319.5065 4488.6475 34189.8618 307.4439 29701.2143 34229.2524 300.6027 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 2882.2831 3539.1790 3293.9645 345.2635 -38.5571 -512.1769 0.0000 20332.9318 4348.0076 34190.8955 297.8109 29842.8879 34228.2467 301.2818 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 3000.6844 3487.7469 3313.0980 351.8908 -39.3475 -570.7176 0.0000 20328.8985 4288.6494 34160.9030 293.7453 29872.2536 34204.4008 299.9193 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 2825.5425 3509.1414 3297.8572 354.4171 -38.8249 -489.1019 0.0000 20317.8651 4372.8379 34149.7343 299.5117 29776.8964 34192.2065 301.2562 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 2906.4325 3485.9621 3309.9012 345.6534 -37.9704 -493.7432 0.0000 20281.4922 4414.7645 34212.4923 302.3834 29797.7278 34253.1338 301.3397 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: 751.655, 0.0136811/step Wall: 756.346, 0.0137666/step, 0.569784 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 2934.3116 3503.2995 3280.4478 374.9942 -38.4804 -552.2955 0.0000 20294.0717 4380.1275 34176.4764 300.0109 29796.3490 34211.6726 301.8879 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 2948.9932 3457.1557 3316.4076 352.7354 -39.9793 -591.8473 0.0000 20338.8429 4431.6103 34213.9184 303.5372 29782.3081 34258.8174 300.6106 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 2878.5516 3478.1787 3313.7869 347.7728 -38.0124 -560.3834 0.0000 20284.6673 4460.5201 34165.0816 305.5173 29704.5615 34207.2802 300.1297 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 2951.6080 3490.9711 3292.3274 349.3240 -37.8142 -549.5676 0.0000 20313.2250 4326.6553 34136.7289 296.3484 29810.0736 34170.1075 298.1843 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 2964.3622 3498.6055 3322.3981 342.6854 -36.7398 -550.2480 0.0000 20228.9473 4348.1104 34118.1211 297.8180 29770.0107 34155.7843 301.2470 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 2915.2264 3479.3421 3280.4809 333.9617 -39.2827 -525.9398 0.0000 20306.2645 4333.9904 34084.0435 296.8508 29750.0531 34122.6135 299.3787 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 2994.3504 3465.4495 3311.6604 345.1865 -40.1966 -587.4958 0.0000 20266.7105 4321.9480 34077.6128 296.0260 29755.6648 34113.4115 297.4105 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 2888.1709 3451.0558 3312.3680 337.7988 -38.0714 -517.0279 0.0000 20267.0778 4357.6584 34059.0304 298.4720 29701.3720 34105.1545 297.0817 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 2903.6253 3424.9045 3294.2451 364.0536 -37.9740 -491.6580 0.0000 20291.2462 4312.4339 34060.8766 295.3744 29748.4427 34095.1162 299.0949 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 2920.8346 3505.3461 3331.6469 342.5236 -38.6740 -538.1595 0.0000 20306.0186 4303.4438 34132.9802 294.7586 29829.5364 34168.1686 298.5635 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: 765.544, 0.0138886/step Wall: 770.321, 0.013975/step, 0.574527 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 2927.5101 3372.8421 3303.8535 335.4356 -39.1035 -489.7728 0.0000 20283.0115 4433.0692 34126.8457 303.6371 29693.7765 34166.0478 298.4575 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 2949.1319 3405.7425 3304.1098 372.4826 -37.6557 -527.0629 0.0000 20240.0500 4401.4951 34108.2932 301.4745 29706.7982 34144.4673 298.5957 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 2943.6495 3471.3502 3279.2188 338.4727 -36.5211 -553.0711 0.0000 20287.8998 4327.2246 34058.2233 296.3874 29730.9987 34102.5278 298.6094 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 2900.1381 3471.6359 3295.7976 346.9012 -39.0857 -587.7038 0.0000 20301.8462 4374.3210 34063.8506 299.6132 29689.5296 34104.8154 298.1055 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 2876.9537 3515.7211 3328.7569 334.2599 -37.8222 -512.1152 0.0000 20235.3757 4361.3845 34102.5145 298.7272 29741.1300 34144.4251 298.7936 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 2909.5351 3454.7072 3325.7471 362.9810 -37.6553 -553.7653 0.0000 20259.1669 4412.6590 34133.3757 302.2391 29720.7167 34170.9036 300.5001 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 2936.1210 3401.0992 3304.3015 356.4399 -39.3587 -546.9479 0.0000 20301.4839 4371.9506 34085.0897 299.4509 29713.1391 34129.6621 298.4144 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 2963.3015 3420.3459 3280.8691 333.8267 -39.2398 -546.5751 0.0000 20264.6003 4412.7361 34089.8646 302.2444 29677.1285 34132.4870 297.9014 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 2963.8221 3436.1554 3319.5660 330.5347 -38.1449 -591.2462 0.0000 20316.7741 4354.9368 34092.3980 298.2855 29737.4612 34134.3248 296.9214 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 2901.6547 3436.0184 3310.3709 339.1200 -37.1538 -563.1272 0.0000 20318.3163 4336.3823 34041.5815 297.0147 29705.1992 34083.7332 297.6814 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: 779.085, 0.0135411/step Wall: 783.946, 0.0136249/step, 0.556352 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 2873.1169 3485.1084 3317.0655 331.6829 -36.2444 -533.1057 0.0000 20306.6296 4271.9970 34016.2502 292.6047 29744.2533 34056.8981 295.8007 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 2932.1585 3433.8940 3356.0936 351.1369 -40.0968 -612.1745 0.0000 20326.1483 4355.8370 34102.9970 298.3472 29747.1600 34144.1494 296.5561 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 2921.0064 3424.1662 3346.5396 360.0891 -39.4497 -557.6635 0.0000 20307.6260 4299.8343 34062.1483 294.5114 29762.3140 34106.0612 297.4225 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 2902.6585 3397.0463 3361.9016 346.6217 -38.0543 -527.8404 0.0000 20302.1925 4389.6937 34134.2195 300.6662 29744.5258 34165.7498 298.8586 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 2972.8794 3470.1782 3318.2202 337.3406 -37.2326 -522.6213 0.0000 20271.1472 4311.2465 34121.1582 295.2930 29809.9117 34163.4115 298.5201 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 2894.4021 3432.9366 3316.1967 350.8440 -36.4401 -563.5938 0.0000 20330.5892 4408.4321 34133.3670 301.9496 29724.9348 34170.9787 299.4360 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 2908.0875 3425.7561 3309.5877 339.7077 -38.9853 -593.5974 0.0000 20303.0792 4381.3303 34034.9658 300.0933 29653.6355 34076.9185 297.1121 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 2961.8975 3354.6765 3302.4506 356.5229 -38.8469 -563.5116 0.0000 20329.9891 4323.2258 34026.4039 296.1135 29703.1781 34066.2654 295.7807 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 2853.4201 3409.5522 3322.6004 359.1965 -38.7400 -539.2415 0.0000 20280.1035 4368.0402 34014.9313 299.1830 29646.8911 34061.7115 296.1089 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 2947.3686 3407.0522 3315.5410 359.5493 -37.5426 -551.3670 0.0000 20224.7797 4340.9184 34006.2996 297.3254 29665.3811 34045.9767 296.9294 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: 792.662, 0.0135776/step Wall: 797.606, 0.0136594/step, 0.553967 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 2918.2665 3408.6212 3334.9980 342.2824 -38.7267 -544.3658 0.0000 20294.6973 4335.6780 34051.4509 296.9664 29715.7729 34090.7866 296.6587 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 2976.6284 3400.4923 3306.5427 328.4007 -39.6712 -523.0028 0.0000 20304.8346 4306.6262 34060.8509 294.9766 29754.2248 34097.8892 295.0115 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 2984.4131 3427.5838 3322.9550 345.4209 -39.1701 -551.8101 0.0000 20277.6912 4265.8118 34032.8956 292.1810 29767.0839 34070.5559 296.5965 LDB: ============= START OF LOAD BALANCING ============== 801.898 LDB: ============== END OF LOAD BALANCING =============== 801.898 LDB: =============== DONE WITH MIGRATION ================ 801.898 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 2946.2463 3409.2982 3304.1355 358.1368 -39.7046 -553.4796 0.0000 20319.3291 4276.0959 34020.0577 292.8854 29743.9617 34057.0683 296.0003 LDB: ============= START OF LOAD BALANCING ============== 803.295 LDB: ============== END OF LOAD BALANCING =============== 803.295 LDB: =============== DONE WITH MIGRATION ================ 803.295 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 2926.6846 3394.4894 3331.3367 326.9927 -40.4941 -545.9005 0.0000 20344.5187 4328.5852 34066.2127 296.4806 29737.6275 34109.1598 295.7319 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 2938.0819 3427.0631 3305.8985 339.4672 -39.4226 -550.7849 0.0000 20324.7975 4387.0132 34132.1140 300.4826 29745.1008 34175.2646 299.0388 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 2897.7244 3408.2426 3344.1114 336.3630 -39.6817 -529.1601 0.0000 20305.5995 4406.3371 34129.5363 301.8061 29723.1992 34168.3478 299.6379 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 2936.8358 3433.3897 3331.9391 332.9607 -37.8604 -482.9933 0.0000 20289.6984 4269.7364 34073.7063 292.4499 29803.9699 34106.6773 299.0226 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 2914.8511 3450.8064 3320.9316 351.1792 -37.6887 -547.6407 0.0000 20268.5656 4323.5901 34044.5946 296.1385 29721.0046 34083.2281 296.9235 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 2889.1666 3476.7234 3331.2774 350.3950 -38.0340 -568.6649 0.0000 20308.2819 4352.9162 34102.0617 298.1471 29749.1454 34143.7656 298.4302 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: 806.383, 0.0137208/step Wall: 811.41, 0.0138046/step, 0.556018 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 2925.6247 3473.3189 3314.3679 327.0931 -37.5463 -497.5894 0.0000 20295.5590 4277.2095 34078.0374 292.9617 29800.8279 34112.1801 299.3547 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 2930.5371 3418.3518 3322.2409 354.1748 -38.5645 -549.2894 0.0000 20306.3262 4365.6509 34109.4278 299.0194 29743.7769 34147.8989 296.9605 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 2896.9335 3452.6577 3331.2342 330.4289 -38.0271 -535.6951 0.0000 20284.7929 4416.7461 34139.0711 302.5191 29722.3250 34179.4255 299.2923 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 2986.0979 3416.3730 3304.1559 335.5960 -37.8494 -545.3379 0.0000 20324.1147 4334.7314 34117.8817 296.9016 29783.1503 34155.2163 299.6439 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 2897.2166 3336.9446 3334.7786 344.8485 -38.1419 -532.0402 0.0000 20333.4567 4395.4493 34072.5122 301.0604 29677.0629 34120.0357 298.3550 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 2861.2570 3442.0550 3344.7807 330.9289 -38.6313 -578.2555 0.0000 20317.8145 4398.7718 34078.7212 301.2880 29679.9493 34125.0613 297.6082 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 2918.4824 3407.2321 3288.5023 342.5100 -36.8977 -477.5442 0.0000 20258.4564 4337.3496 34038.0908 297.0809 29700.7412 34076.9837 296.1407 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 2883.6095 3427.9500 3301.5230 332.4989 -37.6651 -515.5463 0.0000 20272.9533 4394.3369 34059.6601 300.9842 29665.3232 34100.9713 296.7764 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 2926.0329 3459.4609 3311.4037 341.0108 -38.1990 -582.5761 0.0000 20295.5953 4351.3189 34064.0474 298.0377 29712.7285 34105.4009 298.1908 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 2948.4744 3389.4945 3330.3377 340.2393 -38.6018 -556.8689 0.0000 20287.9003 4386.2106 34087.1860 300.4276 29700.9755 34131.6819 298.0440 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: 820.106, 0.013723/step Wall: 825.219, 0.0138087/step, 0.552348 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 2888.8744 3436.6515 3279.4420 336.8466 -38.0659 -504.4318 0.0000 20282.1919 4411.8613 34093.3701 302.1845 29681.5087 34133.5846 298.9753 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 2970.0772 3410.2586 3297.5927 353.0538 -37.8602 -478.4321 0.0000 20246.8148 4395.7551 34157.2599 301.0813 29761.5048 34196.1075 299.0922 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 2938.0566 3494.5552 3316.4238 340.0714 -37.3585 -531.3135 0.0000 20269.6535 4360.4881 34150.5765 298.6658 29790.0885 34190.2915 300.1768 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 2894.4645 3539.9452 3310.9350 333.1755 -37.3855 -560.9562 0.0000 20285.3983 4363.2562 34128.8329 298.8554 29765.5768 34169.2742 300.0324 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 3022.8080 3459.3336 3332.2504 341.7855 -36.3019 -534.3890 0.0000 20266.8434 4363.1093 34215.4393 298.8453 29852.3300 34252.5230 301.3457 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 2976.3011 3502.6326 3299.7462 337.3047 -35.5517 -548.7796 0.0000 20292.8134 4371.8792 34196.3459 299.4460 29824.4667 34234.8912 302.9261 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 2953.6564 3456.1494 3287.4333 350.6782 -37.1332 -545.5333 0.0000 20343.2318 4286.1449 34094.6275 293.5737 29808.4826 34133.4096 299.7709 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 2925.9944 3446.6116 3350.7573 324.9641 -35.8478 -565.3568 0.0000 20299.5473 4319.5399 34066.2100 295.8611 29746.6701 34102.4328 298.9935 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 2903.0872 3408.0050 3337.8442 349.9954 -38.5486 -552.0805 0.0000 20298.2222 4400.9322 34107.4571 301.4359 29706.5248 34150.4171 298.7617 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 2883.6448 3452.5924 3319.3388 348.8168 -38.6137 -522.8660 0.0000 20278.4901 4429.9067 34151.3100 303.4205 29721.4033 34191.4586 301.7397 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: 833.953, 0.0138467/step Wall: 839.153, 0.0139335/step, 0.553471 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 2941.1155 3479.9253 3306.9690 336.9379 -37.8823 -532.7112 0.0000 20310.2945 4314.3611 34119.0099 295.5064 29804.6488 34159.0373 297.9798 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 2985.9911 3459.7128 3307.8468 329.5173 -37.1124 -585.2996 0.0000 20265.8359 4412.5638 34139.0557 302.2326 29726.4919 34183.7882 300.1248 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 2957.5586 3414.4792 3304.8893 350.9490 -36.7923 -494.3032 0.0000 20313.4726 4326.7087 34136.9619 296.3521 29810.2532 34171.1417 301.1108 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 2898.1622 3438.4107 3319.2002 342.9117 -37.0713 -528.5409 0.0000 20265.3508 4446.2203 34144.6438 304.5379 29698.4235 34181.6676 299.9333 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 2924.7461 3381.2373 3329.2822 339.4915 -38.6748 -500.9442 0.0000 20267.9582 4414.0921 34117.1884 302.3373 29703.0963 34160.4691 300.1865 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 2926.2633 3395.9067 3339.9333 346.2379 -38.3856 -482.5413 0.0000 20301.4090 4363.4034 34152.2267 298.8655 29788.8233 34188.1953 300.7439 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 2989.7261 3508.4414 3298.4475 336.9345 -37.7621 -603.0229 0.0000 20300.0991 4327.8882 34120.7518 296.4329 29792.8636 34160.6736 299.8325 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 2971.4190 3507.3286 3330.9216 334.4775 -39.0733 -598.9257 0.0000 20282.1595 4333.8497 34122.1568 296.8412 29788.3071 34163.9116 298.6936 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 2926.8067 3464.5960 3313.6996 341.5620 -39.5028 -496.2624 0.0000 20239.6327 4420.3701 34170.9018 302.7673 29750.5318 34216.1631 300.5049 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 2908.4846 3474.7084 3307.8972 350.2462 -39.1736 -546.1529 0.0000 20278.5827 4424.1185 34158.7112 303.0241 29734.5927 34197.6242 301.2314 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: 847.57, 0.0136169/step Wall: 852.852, 0.0136996/step, 0.540373 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 2950.3634 3519.3351 3312.6911 337.2796 -38.9522 -501.0722 0.0000 20283.9134 4359.0655 34222.6237 298.5683 29863.5582 34258.8674 301.3963 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 2979.2864 3412.1886 3336.5079 359.9101 -38.3406 -514.2018 0.0000 20276.4023 4442.8722 34254.6251 304.3086 29811.7529 34291.2008 302.8017 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 2879.8962 3498.1135 3346.2670 355.7453 -36.6904 -505.5930 0.0000 20287.1479 4397.4124 34222.2989 301.1949 29824.8865 34261.3608 303.3558 LDB: ============= START OF LOAD BALANCING ============== 856.991 LDB: ============== END OF LOAD BALANCING =============== 856.991 LDB: =============== DONE WITH MIGRATION ================ 856.991 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 2971.9493 3440.6620 3318.0031 344.2483 -38.3644 -538.1262 0.0000 20304.3258 4460.6177 34263.3155 305.5240 29802.6978 34297.4288 303.2043 LDB: ============= START OF LOAD BALANCING ============== 858.333 LDB: ============== END OF LOAD BALANCING =============== 858.333 LDB: =============== DONE WITH MIGRATION ================ 858.333 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 2908.5201 3478.1337 3330.7860 331.4299 -37.9639 -486.6669 0.0000 20273.4834 4459.2054 34256.9277 305.4273 29797.7223 34299.4436 304.1108 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 2952.2710 3487.6060 3280.5070 335.4293 -38.3289 -506.4457 0.0000 20273.4000 4395.6540 34180.0928 301.0744 29784.4387 34218.4468 302.2289 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 2929.8585 3497.3002 3328.1738 354.1790 -38.6815 -540.0926 0.0000 20298.0088 4443.9737 34272.7200 304.3840 29828.7463 34313.8813 303.1963 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 2964.8302 3544.4885 3332.1848 331.3082 -38.6976 -537.2427 0.0000 20333.5913 4300.5769 34231.0396 294.5622 29930.4627 34267.2034 302.2144 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 2921.4353 3450.3559 3332.7039 351.5681 -39.6222 -522.8603 0.0000 20326.1362 4396.9140 34216.6309 301.1607 29819.7170 34252.3542 301.4944 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 2944.9752 3433.3051 3325.9547 336.9064 -39.2708 -508.9948 0.0000 20255.5636 4366.7571 34115.1965 299.0952 29748.4394 34156.6100 302.0512 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: 861.122, 0.0135521/step Wall: 866.488, 0.0136361/step, 0.534082 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 2928.3916 3440.0565 3296.7454 330.8187 -39.7774 -500.6398 0.0000 20289.1715 4400.6340 34145.4005 301.4155 29744.7665 34186.0207 299.7999 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 2919.9164 3440.8947 3347.2426 333.8887 -38.1603 -511.4348 0.0000 20304.7031 4306.9746 34104.0250 295.0004 29797.0504 34141.2096 299.3959 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 2898.7081 3445.2390 3355.6637 339.0528 -37.3761 -508.4239 0.0000 20293.5713 4314.8289 34101.2639 295.5384 29786.4350 34133.2142 299.1877 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 3035.3839 3492.1262 3313.2168 356.7387 -37.5059 -589.0810 0.0000 20298.1179 4277.4281 34146.4247 292.9767 29868.9966 34185.0186 299.3364 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 2887.2864 3509.9644 3351.1738 364.9864 -40.1515 -571.0970 0.0000 20299.8385 4340.3686 34142.3697 297.2877 29802.0011 34185.7954 300.5116 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 2919.1194 3510.4135 3299.1455 313.9577 -39.3108 -552.8372 0.0000 20301.8263 4366.5473 34118.8617 299.0808 29752.3144 34158.7887 298.9428 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 2935.9192 3395.0798 3324.8184 363.1728 -37.6298 -525.2601 0.0000 20336.1088 4338.2922 34130.5013 297.1455 29792.2091 34168.1778 299.6388 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 2892.2757 3535.8295 3301.5605 344.1979 -37.9806 -525.4181 0.0000 20281.6678 4243.0627 34035.1953 290.6229 29792.1326 34070.7241 296.9549 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 2956.4588 3461.1924 3301.4188 361.2085 -39.1139 -565.9290 0.0000 20279.7502 4325.8220 34080.8077 296.2914 29754.9857 34119.5878 296.7290 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 2913.1766 3443.6165 3330.9179 355.1133 -37.3600 -571.0721 0.0000 20288.9029 4390.8851 34114.1802 300.7478 29723.2951 34158.2810 297.7889 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: 874.73, 0.0136083/step Wall: 880.182, 0.0136942/step, 0.532552 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 2900.6866 3460.7936 3333.8254 353.1570 -38.6825 -511.6975 0.0000 20324.6775 4356.3187 34179.0788 298.3802 29822.7601 34216.8752 298.1738 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 2931.2309 3471.3678 3315.6463 332.8585 -37.7634 -549.8572 0.0000 20331.1603 4406.6054 34201.2485 301.8245 29794.6431 34242.5746 302.2071 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 2936.7195 3467.0724 3299.8053 336.6481 -37.9908 -530.3425 0.0000 20300.0681 4363.6073 34135.5874 298.8794 29771.9801 34180.2699 302.8288 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 2919.6649 3472.0423 3310.2394 346.8851 -38.6994 -520.0146 0.0000 20294.8711 4344.1835 34129.1722 297.5490 29784.9887 34169.7844 300.0303 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 2894.4959 3385.1177 3322.3131 341.3148 -37.3257 -512.4139 0.0000 20309.5246 4422.1923 34125.2189 302.8921 29703.0266 34160.7344 298.4900 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 2979.8904 3457.5691 3312.3011 341.9472 -39.0512 -544.9186 0.0000 20300.8248 4379.6725 34188.2353 299.9798 29808.5628 34226.2475 298.9728 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 2967.5758 3453.5750 3293.0497 359.5135 -37.6612 -546.4034 0.0000 20296.1802 4359.5358 34145.3654 298.6005 29785.8296 34181.9831 301.7089 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 2896.7417 3483.5675 3279.7519 360.2078 -37.0237 -542.9157 0.0000 20339.1984 4341.0495 34120.5773 297.3344 29779.5278 34162.3297 298.6314 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 2893.2402 3434.0650 3334.5120 343.1854 -38.6390 -473.1303 0.0000 20254.2914 4319.3849 34066.9095 295.8505 29747.5245 34100.4650 298.4330 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 2893.1834 3414.0445 3303.8740 336.1521 -37.6145 -527.7585 0.0000 20288.5977 4416.4612 34086.9399 302.4996 29670.4786 34124.0119 298.7285 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: 888.209, 0.0134785/step Wall: 893.746, 0.0135633/step, 0.523694 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 2912.1960 3496.6479 3286.6489 370.0804 -36.3647 -569.0444 0.0000 20282.5003 4401.3261 34143.9906 301.4629 29742.6645 34185.0417 298.3185 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 2902.4670 3505.0421 3320.0504 333.4957 -36.6350 -542.4220 0.0000 20339.5115 4343.2717 34164.7813 297.4866 29821.5097 34200.3106 301.8889 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 2956.6339 3472.4337 3299.2901 367.2924 -38.0971 -570.3688 0.0000 20341.7320 4330.4025 34159.3187 296.6051 29828.9162 34197.1339 300.0113 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 2826.6939 3506.5820 3276.4775 342.6905 -38.2171 -512.9219 0.0000 20314.4826 4399.3479 34115.1353 301.3274 29715.7873 34154.2295 298.9570 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 2954.9382 3365.3048 3305.4320 353.2597 -36.6125 -496.5265 0.0000 20310.2064 4327.7408 34083.7428 296.4228 29756.0020 34118.0733 298.5899 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 2922.5780 3464.0952 3327.5087 342.2981 -35.7164 -508.9125 0.0000 20277.2133 4328.9590 34118.0235 296.5062 29789.0644 34150.8044 298.9362 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 2968.5396 3460.2553 3309.8478 331.1001 -36.4082 -534.0400 0.0000 20275.5715 4317.3887 34092.2547 295.7137 29774.8660 34130.6024 300.4398 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 2954.7635 3435.6884 3313.0146 348.1449 -37.8033 -517.9537 0.0000 20273.2739 4316.1740 34085.3025 295.6305 29769.1285 34128.5218 301.2753 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 2926.2673 3407.8203 3311.0089 353.4802 -37.3255 -543.3129 0.0000 20269.5376 4428.2136 34115.6895 303.3045 29687.4760 34159.1447 298.4470 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 2886.2261 3470.3632 3313.7885 355.8585 -39.9629 -482.5526 0.0000 20269.6285 4320.5913 34093.9405 295.9331 29773.3493 34122.3474 298.7506 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: 901.835, 0.0136261/step Wall: 907.459, 0.0137131/step, 0.525669 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 2881.5438 3428.0698 3350.0237 353.7351 -39.1898 -531.0396 0.0000 20313.4978 4361.2773 34117.9181 298.7198 29756.6408 34155.4314 299.2178 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 2902.3497 3410.6917 3349.8852 327.4750 -38.7559 -483.1253 0.0000 20285.3414 4424.5094 34178.3713 303.0508 29753.8620 34219.7696 300.5200 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 2901.9374 3475.0101 3293.8789 360.2049 -37.7931 -525.8129 0.0000 20280.0305 4392.8957 34140.3516 300.8855 29747.4558 34180.1162 302.5306 LDB: ============= START OF LOAD BALANCING ============== 911.736 LDB: ============== END OF LOAD BALANCING =============== 911.736 LDB: =============== DONE WITH MIGRATION ================ 911.736 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 2841.4400 3523.2866 3292.6784 368.7226 -38.4791 -498.8929 0.0000 20296.6072 4367.1058 34152.4686 299.1190 29785.3629 34189.8481 301.2935 LDB: ============= START OF LOAD BALANCING ============== 913.143 LDB: ============== END OF LOAD BALANCING =============== 913.143 LDB: =============== DONE WITH MIGRATION ================ 913.143 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 2927.0674 3471.9398 3280.3141 355.5322 -36.8425 -541.8153 0.0000 20298.5693 4396.3710 34151.1360 301.1235 29754.7651 34188.1181 301.5440 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 2870.3281 3494.3170 3309.3465 373.9380 -37.4669 -576.5010 0.0000 20302.3072 4375.6776 34111.9463 299.7062 29736.2688 34154.0956 300.6256 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 2951.0697 3453.4381 3321.6122 327.4442 -37.8904 -531.1491 0.0000 20252.8926 4419.0690 34156.4863 302.6782 29737.4173 34196.0911 300.3697 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 2910.7203 3446.2367 3283.3173 329.9104 -36.8647 -506.8303 0.0000 20307.3709 4430.2076 34164.0682 303.4411 29733.8606 34204.2003 300.6180 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 2909.4079 3503.3492 3327.7974 344.4882 -36.8959 -499.0997 0.0000 20265.7648 4390.4730 34205.2850 300.7195 29814.8120 34250.4342 300.5717 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 2892.4713 3548.1037 3327.6330 335.7170 -37.4479 -470.9184 0.0000 20244.0506 4408.7187 34248.3280 301.9693 29839.6092 34284.6598 304.2426 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: 915.512, 0.0136773/step Wall: 921.219, 0.0137601/step, 0.523646 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 2888.5129 3484.6195 3363.4506 347.7031 -36.5215 -510.2604 0.0000 20271.3398 4439.4991 34248.3432 304.0775 29808.8441 34284.3549 303.6448 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 2940.3447 3432.6197 3331.5938 356.3679 -37.6529 -513.7183 0.0000 20259.9576 4390.5645 34160.0770 300.7258 29769.5125 34198.9068 301.5952 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 2916.3151 3443.3620 3310.3746 367.4308 -37.0108 -507.7034 0.0000 20254.0443 4375.0175 34121.8301 299.6609 29746.8126 34163.7440 300.2685 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 2933.6543 3460.8551 3319.5984 343.6475 -36.7487 -577.4204 0.0000 20302.7683 4332.0840 34078.4386 296.7203 29746.3545 34117.1604 300.3935 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 2937.6270 3391.8842 3309.0123 362.5949 -38.4105 -516.7727 0.0000 20282.4244 4307.7902 34036.1498 295.0563 29728.3596 34072.4615 296.2233 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 2925.7114 3448.7381 3286.8217 355.5838 -37.4082 -490.9087 0.0000 20294.2635 4243.4555 34026.2571 290.6498 29782.8016 34060.0144 296.7149 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 2925.1099 3432.4101 3328.6041 339.4897 -37.9146 -612.5432 0.0000 20317.7485 4277.6366 33970.5410 292.9910 29692.9045 34008.6668 296.2900 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 2904.9470 3438.6736 3307.0211 314.2597 -37.7616 -482.2800 0.0000 20285.7345 4328.9783 34059.5726 296.5075 29730.5944 34095.8767 295.1637 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 2865.3517 3409.0829 3311.8156 347.3768 -39.3103 -484.0552 0.0000 20314.8651 4356.7992 34081.9258 298.4131 29725.1266 34119.0035 299.4989 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 2893.1468 3437.1246 3284.2492 329.1459 -37.9595 -502.5776 0.0000 20271.5816 4355.1057 34029.8166 298.2971 29674.7109 34067.2239 295.7630 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: 929.092, 0.0135799/step Wall: 934.886, 0.013667/step, 0.51631 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 2907.7993 3335.3805 3306.7931 362.3617 -36.6757 -502.2125 0.0000 20316.8619 4346.9404 34037.2487 297.7378 29690.3083 34073.4246 296.7118 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 2906.3803 3467.1304 3305.2770 333.1273 -38.3120 -560.7917 0.0000 20311.7753 4336.7894 34061.3761 297.0426 29724.5866 34095.2961 296.2693 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 2871.9680 3454.4748 3302.6382 348.9473 -37.3020 -540.2363 0.0000 20311.8807 4284.4965 33996.8674 293.4608 29712.3709 34043.6254 295.8972 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 2970.9427 3389.1466 3319.0803 351.3072 -38.1104 -533.0422 0.0000 20247.0503 4286.5833 33992.9577 293.6038 29706.3743 34037.4440 294.8106 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 2890.4450 3404.2274 3306.7477 359.4190 -38.1966 -534.1773 0.0000 20272.8615 4289.8652 33951.1919 293.8285 29661.3268 33989.1762 294.8894 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 2920.0165 3417.8116 3289.5905 347.9037 -38.8212 -512.8750 0.0000 20263.7530 4272.9162 33960.2952 292.6677 29687.3790 33998.1212 293.2850 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 2905.7842 3362.9847 3306.5324 355.2266 -36.1465 -486.4815 0.0000 20230.1607 4376.7342 34014.7948 299.7785 29638.0606 34051.8206 296.1147 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 2899.2118 3425.6073 3338.7940 337.7409 -37.4707 -525.1210 0.0000 20247.7878 4311.1718 33997.7220 295.2879 29686.5502 34035.0951 295.2428 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 2899.8998 3415.2431 3329.8717 359.7069 -37.6768 -519.5004 0.0000 20261.4270 4311.1330 34020.1043 295.2853 29708.9713 34058.7787 295.7056 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 2903.9322 3425.8862 3292.1411 359.3984 -39.7512 -562.2687 0.0000 20261.1507 4321.9720 33962.4608 296.0277 29640.4888 34002.6610 295.0342 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: 942.791, 0.0136993/step Wall: 948.671, 0.0137854/step, 0.516952 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 2919.2289 3335.1192 3307.8981 359.2751 -39.4022 -498.2157 0.0000 20234.3922 4340.5882 33958.8837 297.3028 29618.2955 33994.6304 294.4835 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 2973.1424 3442.1120 3302.5725 323.5786 -39.1591 -523.8913 0.0000 20258.4135 4243.7791 33980.5478 290.6719 29736.7686 34020.8062 295.5401 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 2972.5052 3408.7188 3295.3667 338.1465 -37.2764 -611.3983 0.0000 20319.3292 4305.5177 33990.9096 294.9007 29685.3918 34031.8214 295.8965 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 2914.2767 3434.6427 3301.4701 349.7801 -38.5661 -531.1029 0.0000 20282.3040 4305.6056 34018.4102 294.9067 29712.8046 34051.5788 295.7485 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 2885.6159 3471.0546 3350.1833 343.9006 -37.6915 -572.0137 0.0000 20279.1782 4287.7898 34008.0171 293.6864 29720.2273 34046.1282 295.8379 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 2863.4851 3450.5389 3285.0167 343.8553 -36.9214 -539.0452 0.0000 20318.8904 4274.2085 33960.0283 292.7562 29685.8198 33997.7477 295.9937 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 2856.3566 3467.7500 3271.5172 332.1597 -37.2958 -516.1517 0.0000 20348.2202 4247.2918 33969.8480 290.9125 29722.5562 34006.3752 293.6838 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 2884.8695 3507.4654 3294.6689 339.6408 -38.6172 -583.3312 0.0000 20272.4207 4341.6621 34018.7791 297.3763 29677.1169 34057.7205 295.4161 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 2874.7641 3455.3787 3270.6789 353.5727 -39.1257 -546.0174 0.0000 20255.8315 4334.9543 33960.0372 296.9169 29625.0828 34006.8827 294.5967 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 2894.7592 3369.3596 3307.6624 352.5083 -36.5206 -555.7504 0.0000 20317.6323 4324.2922 33973.9431 296.1866 29649.6509 34014.2233 295.2647 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: 956.235, 0.0134438/step Wall: 962.199, 0.0135279/step, 0.503539 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 2904.8078 3469.3169 3312.5761 333.9704 -38.6928 -508.2107 0.0000 20265.2134 4263.8768 34002.8579 292.0485 29738.9811 34042.8385 295.2479 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 2916.9752 3509.1277 3287.8264 345.9177 -38.3775 -504.2789 0.0000 20280.6085 4242.3267 34040.1258 290.5725 29797.7991 34075.2244 296.7469 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 2961.9731 3455.2355 3284.5752 348.9587 -38.1628 -530.5485 0.0000 20248.7087 4415.4405 34146.1803 302.4297 29730.7399 34183.3707 298.2089 LDB: ============= START OF LOAD BALANCING ============== 966.485 LDB: ============== END OF LOAD BALANCING =============== 966.485 LDB: =============== DONE WITH MIGRATION ================ 966.485 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 2945.4223 3434.1598 3309.9228 326.0687 -38.2701 -485.5941 0.0000 20252.6462 4372.3393 34116.6950 299.4775 29744.3556 34153.5225 299.5123 LDB: ============= START OF LOAD BALANCING ============== 967.873 LDB: ============== END OF LOAD BALANCING =============== 967.874 LDB: =============== DONE WITH MIGRATION ================ 967.874 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 2944.0790 3449.9375 3314.0014 345.5932 -37.0032 -470.9223 0.0000 20278.5056 4340.7436 34164.9348 297.3134 29824.1912 34200.6140 300.0164 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 2894.7735 3484.5057 3296.1112 344.0041 -36.4286 -534.2268 0.0000 20321.2443 4359.7097 34129.6929 298.6125 29769.9832 34163.1042 299.0100 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 2869.8845 3460.4225 3313.1985 357.4905 -36.6547 -466.9850 0.0000 20270.7076 4364.8682 34132.9320 298.9658 29768.0639 34167.3575 301.6128 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 2986.0003 3536.8163 3304.9234 350.0471 -37.2658 -559.4743 0.0000 20269.2241 4262.2777 34112.5486 291.9390 29850.2710 34148.5489 299.9963 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 2882.6903 3529.0879 3292.1380 348.9864 -38.3772 -470.9842 0.0000 20237.5173 4330.2400 34111.2986 296.5940 29781.0586 34145.7835 299.5358 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 2927.2481 3497.7425 3310.0927 359.5291 -38.2655 -562.1586 0.0000 20277.3137 4269.6746 34041.1766 292.4456 29771.5020 34085.2798 297.2957 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: 969.953, 0.0137179/step Wall: 976.004, 0.0138051/step, 0.510023 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 2975.9260 3391.5630 3294.5152 332.4904 -37.4167 -521.3820 0.0000 20259.3374 4283.3643 33978.3977 293.3833 29695.0334 34018.4004 296.0292 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 2909.8945 3382.2355 3316.5657 364.2589 -38.0793 -525.1386 0.0000 20291.4187 4234.5959 33935.7513 290.0430 29701.1554 33975.6939 294.6380 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 2893.2065 3406.7626 3280.0938 357.7273 -38.4147 -513.3645 0.0000 20259.3927 4266.9319 33912.3356 292.2578 29645.4037 33952.8905 294.1821 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 2919.2475 3443.1632 3295.5121 328.3640 -37.7925 -562.7011 0.0000 20274.9152 4264.6245 33925.3329 292.0997 29660.7084 33964.2079 293.0635 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 2895.9477 3338.9179 3335.2411 346.5683 -38.5461 -487.8519 0.0000 20257.3340 4312.7905 33960.4017 295.3988 29647.6111 33998.5968 293.3007 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 2939.8376 3418.6871 3300.4036 340.3787 -39.9848 -599.8697 0.0000 20272.0906 4330.7772 33962.3204 296.6308 29631.5432 34004.4893 294.1051 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 2942.0297 3427.6989 3290.0629 355.4803 -40.2397 -533.0939 0.0000 20261.7986 4270.9564 33974.6933 292.5334 29703.7369 34013.3675 295.4917 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 2896.8117 3492.5595 3302.0396 315.8679 -39.8309 -548.2524 0.0000 20236.5641 4321.1106 33976.8702 295.9687 29655.7596 34019.5648 294.2581 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 2866.3958 3437.0239 3301.6707 352.8907 -39.4961 -568.5026 0.0000 20238.7923 4389.8157 33978.5903 300.6745 29588.7747 34019.0113 295.5935 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 2899.3258 3532.0361 3280.1767 371.3814 -39.1797 -554.7697 0.0000 20234.7810 4293.7970 34017.5486 294.0979 29723.7516 34053.0319 295.8669 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: 983.615, 0.0136623/step Wall: 989.752, 0.0137478/step, 0.504086 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 2913.0239 3498.5903 3304.5290 351.8142 -39.9528 -515.3880 0.0000 20275.8202 4217.9123 34006.3491 288.9002 29788.4368 34042.6042 296.1685 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 2927.9016 3428.9408 3308.3525 365.5945 -39.7652 -555.9909 0.0000 20304.9989 4317.5613 34057.5934 295.7256 29740.0321 34102.4668 297.2058 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 3006.5941 3440.1502 3305.2624 327.5337 -39.1024 -567.9514 0.0000 20286.2912 4327.6097 34086.3875 296.4138 29758.7778 34123.8597 297.2437 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 2956.1131 3470.3138 3311.9926 364.8945 -40.7439 -571.1858 0.0000 20245.8878 4329.8259 34067.0980 296.5656 29737.2721 34110.0163 298.1004 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 2977.9993 3474.5833 3301.9860 342.4806 -41.0107 -553.4911 0.0000 20259.4141 4352.5539 34114.5156 298.1223 29761.9616 34151.0040 298.8358 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 2959.8794 3476.8101 3318.3115 330.2043 -39.5856 -525.4660 0.0000 20251.9267 4347.3718 34119.4522 297.7674 29772.0804 34159.1182 299.7251 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 2945.0963 3378.6844 3318.0189 369.0552 -40.9131 -542.3533 0.0000 20302.2200 4422.9637 34152.7721 302.9450 29729.8084 34194.3407 300.0987 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 2903.2855 3486.2098 3298.5283 345.0448 -39.9661 -545.8107 0.0000 20272.6673 4370.1978 34090.1567 299.3308 29719.9590 34125.2872 298.7811 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 2894.6722 3467.8367 3279.7280 359.1299 -39.3541 -520.2361 0.0000 20261.7963 4339.6612 34043.2340 297.2393 29703.5728 34081.7204 297.7738 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 2851.8044 3396.2131 3307.3373 342.9285 -40.6588 -553.7818 0.0000 20262.7051 4361.2133 33927.7611 298.7154 29566.5478 33965.7350 295.2679 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: 997.226, 0.0136105/step Wall: 1003.45, 0.0136929/step, 0.498268 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 2943.3082 3389.8237 3323.5726 338.6082 -39.6889 -514.0711 0.0000 20231.1551 4265.5700 33938.2778 292.1645 29672.7078 33979.2343 293.7617 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 2898.4847 3459.8934 3293.9304 337.8298 -39.3499 -551.6200 0.0000 20262.9806 4253.6351 33915.7842 291.3470 29662.1491 33957.6803 293.1467 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 2929.8304 3464.0352 3307.0778 368.9532 -40.6776 -578.9849 0.0000 20254.8977 4372.9905 34078.1223 299.5221 29705.1318 34119.0697 295.2481 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 2904.6913 3413.9224 3318.4638 342.0190 -38.6679 -472.8389 0.0000 20255.4180 4447.5001 34170.5077 304.6255 29723.0076 34208.6136 299.2040 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 2913.1405 3454.8878 3297.8559 357.5713 -38.0100 -501.8044 0.0000 20221.0916 4421.9142 34126.6469 302.8731 29704.7327 34169.0131 300.8699 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 2970.7113 3468.5893 3335.8899 356.3566 -38.2972 -577.5881 0.0000 20272.1690 4315.3565 34103.1873 295.5745 29787.8308 34146.7109 300.2869 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 2942.6463 3438.0568 3340.4980 375.3812 -37.9809 -505.6289 0.0000 20238.3981 4321.1892 34112.5598 295.9740 29791.3706 34155.4368 297.3963 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 2917.1550 3435.3244 3306.1147 360.7131 -39.1155 -503.3686 0.0000 20225.4272 4392.1204 34094.3706 300.8324 29702.2502 34135.5727 298.7434 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 2919.6592 3435.7065 3350.1248 330.1585 -39.7706 -500.4372 0.0000 20220.1422 4338.7096 34054.2930 297.1741 29715.5834 34090.0134 298.7883 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 2943.7010 3431.1423 3321.2078 345.2601 -39.0942 -538.3388 0.0000 20238.7114 4375.1201 34077.7097 299.6680 29702.5896 34116.3948 297.0453 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: 1010.8, 0.013578/step Wall: 1017.1, 0.0136582/step, 0.493214 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 2821.5688 3453.0557 3264.8581 352.7239 -38.8991 -441.4122 0.0000 20236.5330 4401.5561 34049.9844 301.4787 29648.4283 34086.2261 297.6284 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 2940.4067 3508.8770 3290.8497 337.7882 -37.9676 -548.2209 0.0000 20229.1974 4292.3415 34013.2720 293.9982 29720.9305 34052.5536 297.1740 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 2933.2476 3543.5217 3241.2527 352.1132 -39.7557 -557.9366 0.0000 20243.7458 4331.3201 34047.5090 296.6679 29716.1889 34087.2268 296.3971 LDB: ============= START OF LOAD BALANCING ============== 1021.37 LDB: ============== END OF LOAD BALANCING =============== 1021.37 LDB: =============== DONE WITH MIGRATION ================ 1021.37 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 2967.9964 3406.9382 3277.0196 371.7431 -38.6954 -496.7815 0.0000 20266.1198 4288.8499 34043.1900 293.7590 29754.3401 34081.1639 296.1588 LDB: ============= START OF LOAD BALANCING ============== 1022.71 LDB: ============== END OF LOAD BALANCING =============== 1022.71 LDB: =============== DONE WITH MIGRATION ================ 1022.71 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 2887.9608 3531.7089 3296.2747 351.0732 -38.9121 -539.7982 0.0000 20275.6010 4358.8505 34122.7588 298.5536 29763.9083 34160.4962 298.0456 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 2939.0436 3469.9816 3322.2347 345.9341 -38.7320 -566.5112 0.0000 20292.0306 4317.5640 34081.5453 295.7257 29763.9813 34121.5580 298.4817 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 2936.2507 3395.2206 3271.0712 355.4281 -38.1561 -544.3200 0.0000 20255.6813 4411.9785 34043.1544 302.1925 29631.1758 34086.4618 298.1273 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 2925.7220 3500.9509 3282.0537 347.1800 -37.8640 -499.1600 0.0000 20234.5431 4309.1523 34062.5780 295.1496 29753.4257 34105.9212 298.2352 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 2900.4542 3467.7800 3234.1681 354.9921 -38.2575 -541.5309 0.0000 20298.4007 4335.2775 34011.2843 296.9390 29676.0068 34051.1264 298.0739 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 2907.0293 3398.8550 3300.8680 350.8049 -39.3768 -547.8411 0.0000 20283.1157 4342.8404 33996.2955 297.4570 29653.4551 34038.4350 295.3103 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: 1024.28, 0.0134775/step Wall: 1030.66, 0.0135589/step, 0.485861 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 2887.1675 3374.6070 3307.6296 354.3750 -38.6699 -506.8649 0.0000 20257.6564 4314.8577 33950.7585 295.5404 29635.9007 33991.9643 294.6023 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 2868.2605 3435.9780 3305.8224 354.0068 -38.1743 -545.6599 0.0000 20302.8980 4380.4400 34063.5714 300.0323 29683.1315 34105.0644 295.4194 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 2923.2436 3460.9078 3308.2975 345.3349 -37.7893 -522.9251 0.0000 20242.2285 4403.3783 34122.6763 301.6035 29719.2980 34157.6886 297.7177 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 2911.2217 3492.6669 3294.5116 352.1090 -37.9990 -505.7095 0.0000 20249.9221 4397.8646 34154.5874 301.2258 29756.7228 34191.8593 300.2190 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 2897.3979 3490.5863 3305.1063 345.4498 -36.1547 -530.2667 0.0000 20280.1195 4443.8958 34196.1342 304.3787 29752.2384 34231.3077 301.8680 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 2972.9526 3494.1262 3259.3605 354.7497 -35.9119 -506.1411 0.0000 20268.3881 4383.9723 34191.4965 300.2743 29807.5242 34231.5916 302.0252 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 2907.1119 3513.8709 3277.4779 355.4665 -37.8591 -524.3985 0.0000 20278.8152 4361.7765 34132.2613 298.7540 29770.4848 34175.4822 301.5947 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 2933.5782 3465.9312 3280.9132 329.7726 -39.1130 -497.4462 0.0000 20255.5570 4435.7023 34164.8954 303.8175 29729.1931 34206.6593 300.8878 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 2906.1274 3483.9351 3278.0049 347.0124 -38.2865 -497.6622 0.0000 20289.1775 4393.4366 34161.7452 300.9225 29768.3086 34200.5715 299.9596 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 2922.5889 3499.2452 3272.3199 346.0849 -39.4246 -508.9410 0.0000 20260.9169 4417.6122 34170.4023 302.5784 29752.7901 34216.5055 300.5395 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: 1037.91, 0.0136283/step Wall: 1044.37, 0.0137115/step, 0.487521 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 2942.6761 3428.2964 3266.4210 341.1352 -39.1881 -458.6354 0.0000 20259.0918 4395.2653 34135.0623 301.0478 29739.7971 34174.4083 299.6557 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 3027.7417 3444.0660 3315.3270 345.7775 -38.5547 -520.2717 0.0000 20228.4332 4276.6952 34079.2143 292.9265 29802.5191 34120.0136 298.9106 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 2903.5899 3450.3467 3292.8339 362.9562 -37.0151 -526.6373 0.0000 20274.3137 4375.0698 34095.4578 299.6645 29720.3880 34136.7117 298.6777 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 2920.0436 3404.5335 3298.4370 325.1327 -37.0847 -497.8301 0.0000 20287.1662 4341.6698 34042.0681 297.3768 29700.3983 34077.9320 297.6914 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 2943.3304 3423.8191 3281.7916 338.2896 -37.4668 -545.4397 0.0000 20273.3823 4340.2586 34017.9652 297.2802 29677.7066 34061.2385 295.8281 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 2991.2253 3415.5172 3299.0205 334.5588 -37.5687 -561.2120 0.0000 20267.9043 4330.4040 34039.8494 296.6052 29709.4454 34081.8397 296.0649 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 2905.7008 3474.5301 3286.3509 355.2549 -38.7666 -499.9238 0.0000 20292.4583 4311.0001 34086.6047 295.2762 29775.6045 34122.9517 298.6846 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 2971.5322 3417.6668 3278.6577 337.6197 -38.6201 -561.5058 0.0000 20323.9270 4365.9893 34095.2667 299.0426 29729.2774 34136.9391 299.4236 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 2930.8034 3418.8014 3299.2974 359.1840 -39.3754 -523.8633 0.0000 20252.9686 4381.0480 34078.8640 300.0740 29697.8160 34120.7023 298.6323 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 2956.5316 3512.4424 3298.0567 329.9483 -38.1170 -553.2605 0.0000 20255.3304 4312.9010 34073.8329 295.4064 29760.9319 34112.9290 298.2613 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: 1051.42, 0.0135103/step Wall: 1057.96, 0.0135909/step, 0.479457 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 2933.4143 3446.3264 3261.0174 358.6782 -38.9101 -532.0208 0.0000 20265.1104 4431.5512 34125.1672 303.5331 29693.6159 34161.5000 299.3988 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 2912.6524 3492.2008 3324.9572 363.2661 -39.3473 -475.1863 0.0000 20260.3884 4311.2414 34150.1727 295.2927 29838.9313 34184.5218 299.0254 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 3002.6387 3489.0633 3295.5559 318.8939 -38.5951 -578.7871 0.0000 20276.4062 4294.4152 34059.5909 294.1402 29765.1757 34098.2758 297.6143 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 2921.6298 3491.8814 3279.8953 359.4696 -38.6203 -595.5941 0.0000 20300.6052 4353.0968 34072.3637 298.1595 29719.2669 34115.5020 297.6123 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 2972.6970 3464.4043 3265.5712 324.4926 -38.8610 -527.8232 0.0000 20326.9386 4369.0062 34156.4258 299.2492 29787.4196 34198.4997 298.4959 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 2883.5018 3495.3305 3277.4873 347.7497 -38.5706 -505.2877 0.0000 20295.3937 4313.1799 34068.7845 295.4255 29755.6047 34102.6789 298.6956 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 2934.3070 3513.4134 3268.5670 324.8281 -39.8077 -540.3835 0.0000 20278.4544 4312.7504 34052.1291 295.3960 29739.3786 34088.5572 296.2483 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 2843.2992 3581.5170 3263.9834 321.5898 -40.0785 -537.8519 0.0000 20292.1464 4333.0464 34057.6518 296.7862 29724.6054 34096.8956 299.0055 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 2930.8711 3391.1678 3261.6551 346.9174 -38.0264 -491.2951 0.0000 20295.2620 4410.0344 34106.5863 302.0594 29696.5519 34150.7996 297.4285 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 2972.6657 3474.7546 3272.3294 336.4714 -39.2546 -575.9042 0.0000 20292.8174 4383.7225 34117.6021 300.2572 29733.8797 34165.4044 300.1579 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: 1065.14, 0.0137157/step Wall: 1071.77, 0.0138006/step, 0.483022 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 2942.9008 3490.2552 3249.4997 345.6428 -38.5052 -561.8761 0.0000 20249.8474 4377.5922 34055.3568 299.8373 29677.7646 34095.4475 298.9257 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 2949.9249 3436.5631 3246.8976 335.7101 -39.3610 -524.6700 0.0000 20245.7065 4351.7542 34002.5253 298.0676 29650.7711 34036.1024 298.5261 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 2943.1860 3499.5153 3242.7152 331.0872 -36.8529 -519.5247 0.0000 20234.4792 4327.0215 34021.6268 296.3735 29694.6053 34064.6383 295.1975 LDB: ============= START OF LOAD BALANCING ============== 1075.93 LDB: ============== END OF LOAD BALANCING =============== 1075.93 LDB: =============== DONE WITH MIGRATION ================ 1075.93 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 2916.8489 3523.1373 3263.7396 348.6686 -37.8885 -534.9775 0.0000 20276.9321 4297.7764 34054.2371 294.3704 29756.4607 34096.4665 296.1394 LDB: ============= START OF LOAD BALANCING ============== 1077.3 LDB: ============== END OF LOAD BALANCING =============== 1077.3 LDB: =============== DONE WITH MIGRATION ================ 1077.3 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 2931.2226 3412.1454 3278.7101 347.3389 -37.7511 -537.1341 0.0000 20263.2891 4384.8005 34042.6214 300.3310 29657.8210 34086.5077 297.1508 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 2979.3886 3426.8337 3292.2559 342.5143 -39.0819 -601.3790 0.0000 20268.1508 4368.5152 34037.1976 299.2156 29668.6823 34078.6033 296.9254 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 2933.0818 3529.2442 3265.8581 349.9138 -39.1452 -571.4971 0.0000 20297.0657 4282.3219 34046.8432 293.3119 29764.5212 34086.8792 298.3621 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 2965.0657 3446.4187 3292.4771 324.5506 -39.0388 -570.9240 0.0000 20279.5135 4327.4510 34025.5138 296.4029 29698.0628 34064.8770 296.1176 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 2932.4861 3441.2254 3298.8262 353.5243 -38.6571 -543.1473 0.0000 20275.6747 4376.4402 34096.3726 299.7584 29719.9324 34142.1797 296.8896 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 2981.5937 3465.4989 3244.9286 334.4115 -39.3730 -528.2201 0.0000 20299.6087 4367.7863 34126.2346 299.1657 29758.4483 34166.5650 300.5671 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: 1078.62, 0.0134891/step Wall: 1085.34, 0.0135702/step, 0.471186 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 2976.3706 3490.9125 3264.5324 351.8595 -38.7444 -572.9814 0.0000 20306.8048 4389.6573 34168.4112 300.6637 29778.7539 34208.3624 299.2975 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 2936.7621 3502.6104 3270.5503 334.5630 -37.9136 -528.5854 0.0000 20252.6747 4338.6193 34069.2808 297.1679 29730.6615 34110.9101 299.0570 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 2990.1972 3466.4108 3272.5921 347.1639 -37.7600 -509.6505 0.0000 20255.7195 4295.2006 34079.8735 294.1940 29784.6729 34114.1233 297.2081 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 2980.5356 3524.9052 3288.6280 362.0803 -40.2555 -576.0396 0.0000 20270.9101 4326.2075 34136.9714 296.3178 29810.7640 34171.4496 299.1489 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 2892.4867 3443.0909 3284.0481 362.3887 -40.3701 -549.8960 0.0000 20250.2152 4412.4884 34054.4518 302.2275 29641.9634 34100.8718 298.9259 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 2918.1598 3558.0892 3323.9392 352.0292 -39.6067 -539.3884 0.0000 20208.8973 4350.8242 34132.9437 298.0039 29782.1195 34179.3965 298.6323 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 2970.5861 3533.4557 3284.1388 350.2215 -39.9186 -524.0369 0.0000 20288.1086 4301.0043 34163.5595 294.5915 29862.5552 34202.9593 300.3866 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 2942.4668 3495.7147 3281.9607 343.7363 -38.3360 -581.7887 0.0000 20316.4702 4367.5729 34127.7971 299.1510 29760.2241 34169.5467 299.8360 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 2935.3632 3433.2996 3278.4780 343.4219 -36.6196 -515.0537 0.0000 20303.4453 4360.8958 34103.2304 298.6937 29742.3346 34143.0071 299.1943 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 2939.0805 3466.6900 3287.0409 333.0029 -38.7522 -488.5183 0.0000 20251.9706 4414.9648 34165.4793 302.3971 29750.5144 34203.9109 300.8600 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: 1092.02, 0.0133972/step Wall: 1098.81, 0.013475/step, 0.464139 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 2990.3766 3440.0245 3268.0264 337.4578 -37.8699 -515.7443 0.0000 20258.3343 4284.7416 34025.3472 293.4776 29740.6056 34063.2617 299.5819 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 2955.9874 3478.1116 3272.0330 361.0474 -37.5712 -558.6918 0.0000 20243.7702 4311.0808 34025.7675 295.2817 29714.6866 34070.6313 296.9921 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 2956.6518 3468.4295 3247.7839 326.5439 -38.0806 -503.0066 0.0000 20278.9798 4245.5856 33982.8875 290.7957 29737.3019 34022.4782 295.1778 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 2852.1245 3496.1303 3265.4869 329.3331 -40.0567 -494.1295 0.0000 20299.5116 4300.1231 34008.5234 294.5312 29708.4003 34040.2430 294.7918 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 2844.6022 3489.9152 3268.1542 340.5402 -36.6431 -526.9025 0.0000 20294.7520 4371.5800 34045.9982 299.4255 29674.4183 34085.9421 297.1255 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 2923.0677 3440.1887 3309.4582 343.4961 -36.6497 -579.4598 0.0000 20282.0766 4323.5486 34005.7265 296.1356 29682.1779 34046.1351 295.7454 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 2968.0369 3498.6060 3277.6364 348.4272 -38.6120 -551.3562 0.0000 20284.2147 4282.8450 34069.7980 293.3477 29786.9530 34110.4733 297.1960 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 2867.4990 3471.1948 3280.2861 352.5310 -37.6652 -513.3337 0.0000 20301.5810 4345.3955 34067.4886 297.6320 29722.0931 34107.7799 298.6105 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 2883.3168 3393.5030 3319.5847 330.7258 -37.1368 -523.5315 0.0000 20313.5054 4388.0712 34068.0385 300.5550 29679.9674 34105.6488 297.8555 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 2984.7751 3467.0288 3235.3834 346.4048 -36.4278 -591.6282 0.0000 20297.4954 4395.9557 34098.9873 301.0951 29703.0316 34138.4224 298.6980 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: 1105.54, 0.0135193/step Wall: 1112.41, 0.0136008/step, 0.464693 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 2926.3518 3458.1116 3276.2103 336.0161 -38.8350 -516.7295 0.0000 20281.7386 4456.3906 34179.2544 305.2345 29722.8639 34222.4443 301.5430 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 2910.4628 3515.8782 3257.1502 325.6753 -38.0825 -489.6589 0.0000 20259.5818 4432.7308 34173.7377 303.6139 29741.0069 34216.3633 301.0945 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 2947.1023 3514.4840 3278.2007 341.9697 -37.2741 -521.6010 0.0000 20281.4438 4322.5561 34126.8816 296.0677 29804.3255 34161.3808 301.2986 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 2832.4002 3497.9261 3325.4084 345.9698 -38.6618 -502.1405 0.0000 20283.5704 4428.3622 34172.8347 303.3147 29744.4726 34212.8459 300.5713 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 2978.1589 3467.5462 3320.1531 334.4896 -38.6249 -586.7397 0.0000 20332.8480 4324.7256 34132.5567 296.2163 29807.8311 34176.6974 300.2224 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 2967.5430 3545.9659 3318.7704 356.0282 -39.2008 -584.5687 0.0000 20284.8209 4330.3474 34179.7062 296.6013 29849.3588 34220.6418 300.6303 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 2990.8680 3503.7491 3251.6521 345.2692 -37.3328 -501.0418 0.0000 20251.4082 4418.5152 34223.0872 302.6403 29804.5720 34260.6658 301.8753 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 2916.9739 3475.8013 3293.2653 348.0519 -37.1054 -506.2252 0.0000 20268.0471 4458.2086 34217.0176 305.3590 29758.8089 34253.2615 304.7771 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 2975.7541 3522.4098 3286.5856 365.0119 -38.3834 -579.8657 0.0000 20271.7746 4390.6816 34193.9685 300.7338 29803.2869 34234.1207 301.9491 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 2913.2053 3454.2462 3292.3304 361.0236 -37.6875 -570.6677 0.0000 20274.8361 4498.7536 34186.0400 308.1361 29687.2864 34230.3559 303.6899 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: 1119, 0.0134577/step Wall: 1125.95, 0.01354/step, 0.458856 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 2960.3787 3451.7702 3305.6677 337.1188 -38.5588 -545.1239 0.0000 20269.1883 4457.6133 34198.0544 305.3182 29740.4410 34244.4493 302.1960 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 2899.5781 3564.3546 3264.7629 329.4201 -39.5293 -473.7719 0.0000 20248.7667 4386.5992 34180.1804 300.4542 29793.5812 34215.5642 302.3878 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 2938.9078 3473.3895 3288.4548 341.6141 -38.5174 -500.9604 0.0000 20265.9366 4431.8296 34200.6547 303.5522 29768.8251 34237.1790 301.7050 LDB: ============= START OF LOAD BALANCING ============== 1130.11 LDB: ============== END OF LOAD BALANCING =============== 1130.11 LDB: =============== DONE WITH MIGRATION ================ 1130.11 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 2959.6995 3465.0389 3311.4870 344.0194 -39.0920 -530.8912 0.0000 20249.6165 4404.6833 34164.5613 301.6929 29759.8780 34201.1229 301.2639 LDB: ============= START OF LOAD BALANCING ============== 1131.45 LDB: ============== END OF LOAD BALANCING =============== 1131.45 LDB: =============== DONE WITH MIGRATION ================ 1131.45 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 2936.7142 3512.7563 3314.5076 332.7048 -38.5025 -557.1488 0.0000 20264.1065 4350.6677 34115.8058 297.9931 29765.1381 34161.2965 301.1315 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 2969.3348 3505.3276 3263.3859 357.0836 -37.0401 -521.1746 0.0000 20263.0322 4318.8841 34118.8333 295.8162 29799.9492 34159.6935 300.4512 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 2877.9484 3469.1718 3319.3796 334.3833 -37.7725 -485.6896 0.0000 20268.6687 4363.1961 34109.2858 298.8513 29746.0897 34152.4231 299.0409 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 2977.8476 3521.0611 3309.8962 353.7652 -37.6489 -510.5706 0.0000 20265.6243 4295.6215 34175.5964 294.2228 29879.9749 34211.9735 301.4840 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 2928.7237 3529.6598 3312.8764 336.9085 -37.9096 -559.6946 0.0000 20262.0138 4391.5801 34164.1579 300.7954 29772.5778 34205.9327 301.7544 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 2934.5705 3431.9145 3323.3781 354.0385 -38.3278 -556.0282 0.0000 20307.2934 4375.5035 34132.3425 299.6942 29756.8390 34172.1163 300.4875 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: 1132.51, 0.0135063/step Wall: 1139.54, 0.0135875/step, 0.456692 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 2879.4634 3460.4375 3292.4135 341.9422 -37.0543 -562.3431 0.0000 20332.7928 4365.0664 34072.7184 298.9794 29707.6520 34111.8542 299.3821 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 2880.0021 3414.4685 3287.3957 361.6191 -37.5675 -537.5810 0.0000 20304.2525 4382.9962 34055.5855 300.2074 29672.5893 34093.1432 297.4021 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 2882.0541 3571.7155 3276.2337 347.1533 -38.1811 -503.6560 0.0000 20244.4769 4287.3865 34067.1829 293.6588 29779.7964 34106.6752 299.4953 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 2917.4948 3458.4518 3306.3908 329.2239 -39.5968 -501.8922 0.0000 20263.2966 4329.5996 34062.9684 296.5501 29733.3689 34100.5279 297.6995 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 2927.2460 3520.3715 3288.6269 356.4712 -38.9586 -584.9275 0.0000 20273.6769 4322.1723 34064.6788 296.0414 29742.5064 34105.6217 298.4568 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 2842.7724 3460.9694 3296.9972 340.6980 -37.6483 -506.1088 0.0000 20247.3648 4411.2368 34056.2815 302.1417 29645.0447 34096.0362 298.2984 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 2831.8614 3471.0869 3273.3870 337.5937 -38.7108 -524.2904 0.0000 20318.6134 4361.2263 34030.7675 298.7163 29669.5412 34074.3714 296.2178 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 2861.8723 3479.7196 3327.8854 363.0882 -37.6324 -531.0671 0.0000 20315.0363 4336.3900 34115.2923 297.0152 29778.9024 34151.4426 298.5255 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 2871.2663 3535.1381 3347.5208 350.8669 -37.3568 -544.1946 0.0000 20270.5257 4346.5840 34140.3505 297.7134 29793.7664 34181.1315 299.6506 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 2883.4437 3489.7960 3312.1846 327.7580 -38.8624 -548.0962 0.0000 20330.1467 4362.3134 34118.6837 298.7908 29756.3704 34159.1678 300.0993 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: 1146.14, 0.0136307/step Wall: 1153.25, 0.0137125/step, 0.457084 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 2980.1907 3451.2321 3331.6059 348.9308 -38.1543 -595.4747 0.0000 20295.2080 4393.4210 34166.9594 300.9215 29773.5384 34210.1450 301.9866 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 2946.3222 3459.7788 3287.8968 339.0403 -38.5115 -548.9230 0.0000 20273.6330 4428.3615 34147.5981 303.3147 29719.2366 34190.2693 301.4975 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 2959.4074 3475.4925 3308.9102 355.1940 -37.3050 -541.5766 0.0000 20246.9025 4306.0943 34073.1191 294.9401 29767.0248 34113.2680 299.3637 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 2944.9960 3499.5363 3281.4765 353.3117 -39.3128 -560.1385 0.0000 20288.2126 4327.0844 34095.1662 296.3778 29768.0818 34134.3976 296.9836 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 2922.2572 3427.8600 3315.7095 336.6991 -39.5375 -522.8308 0.0000 20234.0112 4416.6322 34090.8008 302.5113 29674.1686 34136.1248 299.7794 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 2968.7165 3377.6464 3313.7621 353.6632 -38.5184 -491.1752 0.0000 20248.2780 4315.3763 34047.7489 295.5759 29732.3726 34086.9788 298.2390 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 2926.4155 3488.4403 3298.3398 354.1095 -37.1086 -570.6798 0.0000 20259.0460 4385.5183 34104.0810 300.3802 29718.5627 34147.6437 299.2719 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 2976.1695 3526.2732 3300.1969 338.6253 -39.7495 -576.9318 0.0000 20256.9156 4342.7327 34124.2319 297.4496 29781.4992 34160.6091 299.2912 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 2931.3559 3473.7621 3280.7521 352.1509 -38.8380 -525.5043 0.0000 20274.8166 4418.6001 34167.0953 302.6461 29748.4951 34210.6472 301.3239 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 2988.8155 3467.3573 3287.6366 360.6786 -39.0152 -532.7589 0.0000 20272.5213 4333.8617 34139.0967 296.8420 29805.2350 34180.5421 300.6235 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: 1159.92, 0.0137888/step Wall: 1167.13, 0.013874/step, 0.458612 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 2900.3849 3440.7500 3289.3936 345.0170 -38.3656 -493.1530 0.0000 20311.2055 4360.5762 34115.8086 298.6718 29755.2324 34153.4312 300.1244 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 2897.0042 3532.2264 3284.8477 350.2351 -39.4824 -544.7361 0.0000 20281.7504 4358.3596 34120.2049 298.5200 29761.8453 34160.4077 299.3264 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 2986.0112 3497.9443 3280.6969 352.3414 -38.0657 -557.6412 0.0000 20279.2791 4315.9828 34116.5488 295.6174 29800.5660 34156.7582 299.8987 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 2955.9280 3418.7760 3268.3585 351.5761 -38.5752 -517.7758 0.0000 20270.2469 4335.5595 34044.0940 296.9583 29708.5345 34082.9462 298.0321 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 2946.2579 3437.8383 3285.7035 381.9781 -38.5186 -600.9225 0.0000 20289.9671 4428.9981 34131.3018 303.3583 29702.3037 34171.1663 297.6578 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 2947.8548 3531.8074 3276.3089 341.3257 -40.4972 -492.1313 0.0000 20237.8470 4312.9441 34115.4594 295.4093 29802.5153 34154.4905 299.0807 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 2936.5474 3513.0485 3299.5856 358.4594 -38.0139 -557.6996 0.0000 20237.3172 4398.5972 34147.8417 301.2760 29749.2445 34189.4660 299.7983 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 2971.7567 3418.2168 3303.2311 353.3658 -40.0351 -475.8372 0.0000 20216.3451 4368.9542 34115.9972 299.2456 29747.0430 34147.7621 299.7963 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 3010.2725 3406.6870 3366.0315 367.5764 -38.0857 -560.9242 0.0000 20220.8444 4350.3490 34122.7510 297.9713 29772.4020 34169.4988 299.5739 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 2889.2512 3526.1827 3307.9997 331.3230 -38.8381 -519.2457 0.0000 20206.1462 4386.7420 34089.5610 300.4640 29702.8190 34129.3043 299.8016 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: 1173.76, 0.0138327/step Wall: 1181.04, 0.013918/step, 0.456203 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 2965.2200 3469.6536 3300.1887 331.4880 -37.8951 -529.2602 0.0000 20285.2368 4335.8257 34120.4574 296.9766 29784.6317 34158.2931 299.8634 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 2906.7312 3505.5814 3305.3206 356.8515 -40.5398 -522.5913 0.0000 20257.1205 4362.0942 34130.5682 298.7758 29768.4740 34168.0178 301.4317 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 2922.6830 3427.0834 3296.1307 344.0756 -37.3838 -558.9906 0.0000 20288.8580 4456.3272 34138.7836 305.2301 29682.4563 34184.2273 301.5466 LDB: ============= START OF LOAD BALANCING ============== 1185.31 LDB: ============== END OF LOAD BALANCING =============== 1185.31 LDB: =============== DONE WITH MIGRATION ================ 1185.31 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 2910.9873 3464.1465 3299.7943 344.2508 -40.8117 -518.0162 0.0000 20307.1119 4398.9937 34166.4565 301.3032 29767.4628 34207.9339 300.4840 LDB: ============= START OF LOAD BALANCING ============== 1186.72 LDB: ============== END OF LOAD BALANCING =============== 1186.72 LDB: =============== DONE WITH MIGRATION ================ 1186.72 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 2890.6762 3438.1342 3284.7230 355.5051 -38.8812 -495.8551 0.0000 20286.6081 4403.5012 34124.4116 301.6119 29720.9104 34166.2222 301.3745 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 2921.3208 3528.5660 3316.1197 355.4733 -38.6339 -578.8341 0.0000 20276.0622 4365.3348 34145.4089 298.9977 29780.0740 34186.0513 299.8960 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 2940.5444 3498.5790 3324.0565 349.5569 -41.0882 -575.4269 0.0000 20221.3886 4437.8850 34155.4953 303.9670 29717.6103 34199.2896 301.9317 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 2920.8773 3498.2275 3297.9767 359.8519 -39.4138 -557.7321 0.0000 20234.0644 4459.2076 34173.0595 305.4274 29713.8519 34217.1565 301.8895 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 2972.1366 3478.8764 3303.8164 371.1448 -38.0616 -603.6818 0.0000 20264.4631 4412.4920 34161.1859 302.2277 29748.6939 34203.2411 300.4117 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 2971.7077 3463.4402 3256.1800 339.9998 -39.1121 -522.5282 0.0000 20307.7489 4384.5670 34162.0032 300.3150 29777.4362 34202.8997 301.3296 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: 1187.54, 0.0137872/step Wall: 1194.91, 0.0138699/step, 0.450772 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 2979.1503 3417.0000 3313.9684 362.6025 -38.0298 -507.3018 0.0000 20284.7541 4393.9607 34206.1044 300.9584 29812.1437 34245.0298 300.0268 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 3024.8690 3526.8548 3302.4642 323.7984 -38.0618 -531.7466 0.0000 20248.1501 4367.2645 34223.5926 299.1299 29856.3281 34267.2818 302.4564 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 2957.5700 3499.0209 3259.7467 354.3323 -37.3074 -487.7440 0.0000 20256.0875 4368.1314 34169.8376 299.1893 29801.7062 34213.6735 302.9340 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 2984.9920 3565.5881 3250.3259 348.2757 -37.2404 -557.5482 0.0000 20308.9268 4417.0701 34280.3899 302.5413 29863.3198 34320.8190 303.4872 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 2944.8048 3530.1046 3312.6172 353.2100 -39.3595 -525.0056 0.0000 20249.8816 4439.0841 34265.3373 304.0491 29826.2532 34309.7835 306.7662 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 2982.2232 3439.3250 3280.5487 369.7162 -39.3898 -475.3203 0.0000 20269.7600 4436.5373 34263.4003 303.8747 29826.8629 34306.2917 304.4839 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 2977.7319 3521.4353 3284.8091 347.9173 -37.9649 -559.9995 0.0000 20252.5862 4453.6632 34240.1786 305.0477 29786.5154 34282.2933 303.3400 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 2944.7029 3469.1238 3246.3931 364.8611 -38.5260 -506.6116 0.0000 20300.8893 4402.9239 34183.7565 301.5724 29780.8326 34224.1151 301.8512 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 2927.0203 3496.3908 3286.0964 358.5869 -39.2108 -496.2081 0.0000 20266.7694 4342.7538 34142.1988 297.4511 29799.4450 34178.7858 300.6624 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 2973.0261 3449.6885 3280.1039 338.3575 -38.6158 -553.0252 0.0000 20276.5495 4373.8677 34099.9520 299.5822 29726.0843 34139.9909 299.5885 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: 1201.09, 0.0135496/step Wall: 1208.55, 0.0136336/step, 0.439305 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 2933.4129 3528.7203 3312.5307 343.4798 -37.5809 -553.2171 0.0000 20297.3774 4304.2357 34128.9588 294.8128 29824.7230 34166.5020 300.8208 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 2877.2470 3497.4899 3275.6959 344.5707 -37.3346 -538.6687 0.0000 20292.6493 4431.1300 34142.7797 303.5043 29711.6497 34181.9157 300.0380 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 2904.1344 3535.0498 3290.6200 342.3162 -39.7496 -507.4200 0.0000 20296.1065 4382.0123 34203.0696 300.1400 29821.0572 34244.4034 302.1660 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 2952.6436 3446.9453 3318.8126 364.9759 -37.9961 -536.0020 0.0000 20276.9073 4409.0305 34195.3170 301.9906 29786.2865 34236.5362 302.2230 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 2885.6712 3433.6792 3317.1636 343.3986 -38.6312 -501.4441 0.0000 20272.0816 4398.2896 34110.2085 301.2549 29711.9189 34159.1347 301.2516 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 2917.6246 3479.7669 3331.4811 333.7251 -37.0100 -516.0808 0.0000 20267.1448 4391.8687 34168.5204 300.8151 29776.6517 34201.9343 301.0805 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 2922.7830 3451.5108 3327.5844 334.5297 -38.3897 -560.3543 0.0000 20234.6592 4405.8910 34078.2141 301.7756 29672.3231 34114.1386 298.7139 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 2994.7857 3397.0544 3264.6427 336.1274 -38.4385 -587.7195 0.0000 20296.1329 4435.0550 34097.6401 303.7731 29662.5850 34138.6101 298.3877 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 2838.6710 3382.9429 3296.5873 351.1785 -38.6000 -493.9439 0.0000 20331.6567 4319.0998 33987.5922 295.8309 29668.4924 34025.7159 296.9848 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 2843.8457 3412.5140 3275.8123 330.5833 -38.8943 -485.8940 0.0000 20276.3696 4329.8067 33944.1433 296.5643 29614.3366 33981.2730 295.1130 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: 1214.71, 0.0136131/step Wall: 1222.24, 0.0136958/step, 0.437503 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 2893.1205 3383.1326 3294.5539 357.6367 -39.2483 -524.8806 0.0000 20307.0854 4230.3991 33901.7993 289.7555 29671.4002 33935.5622 292.9154 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 2905.7670 3408.4512 3273.8203 357.4258 -39.3906 -564.2470 0.0000 20282.1704 4363.9089 33987.9060 298.9001 29623.9971 34026.8276 293.8734 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 2916.7630 3444.5375 3291.7145 352.3454 -39.5661 -535.6292 0.0000 20241.2683 4282.5609 33953.9943 293.3283 29671.4334 33990.3119 295.5330 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 2971.2294 3438.6206 3289.0346 328.1421 -38.0595 -565.5665 0.0000 20312.0722 4245.3175 33980.7904 290.7773 29735.4729 34018.9382 295.6798 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 2816.7638 3427.6091 3341.5827 343.9500 -39.5886 -508.6318 0.0000 20303.1599 4294.5766 33979.4218 294.1513 29684.8453 34013.8013 294.7614 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 2892.5012 3469.6080 3303.4107 354.4096 -39.4097 -496.7890 0.0000 20252.7731 4253.7939 33990.2978 291.3579 29736.5040 34028.4058 295.0832 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 2950.6809 3453.5980 3315.0699 336.9302 -39.8723 -554.4369 0.0000 20236.1412 4296.2429 33994.3539 294.2654 29698.1110 34030.8021 295.8083 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 2977.6552 3438.5158 3306.0324 332.4686 -37.1664 -471.2888 0.0000 20226.7161 4287.7658 34060.6989 293.6848 29772.9331 34097.8693 297.4009 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 2925.3235 3435.1367 3289.4466 332.3089 -38.9204 -541.7426 0.0000 20261.9278 4412.2071 34075.6874 302.2082 29663.4803 34112.9774 297.5649 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 2922.6911 3434.0787 3297.2411 369.3164 -39.1044 -525.4581 0.0000 20290.3638 4279.6207 34028.7493 293.1269 29749.1286 34069.5526 296.7595 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: 1228.15, 0.0134452/step Wall: 1235.77, 0.0135268/step, 0.428347 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 2890.1991 3492.3046 3298.6762 332.1174 -40.1701 -537.0422 0.0000 20263.8739 4370.0957 34070.0546 299.3238 29699.9589 34111.3858 298.2950 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 2904.5236 3477.3853 3280.7587 328.5227 -38.8014 -513.9098 0.0000 20283.9007 4349.5472 34071.9272 297.9164 29722.3800 34104.3968 297.3795 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 2891.3198 3498.5208 3277.9007 344.9913 -39.4291 -524.0697 0.0000 20277.0379 4359.4802 34085.7520 298.5967 29726.2718 34125.7079 298.0883 LDB: ============= START OF LOAD BALANCING ============== 1239.98 LDB: ============== END OF LOAD BALANCING =============== 1239.98 LDB: =============== DONE WITH MIGRATION ================ 1239.98 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 2949.5603 3489.5650 3301.9986 334.6506 -40.2857 -531.2637 0.0000 20273.0876 4369.3184 34146.6310 299.2706 29777.3127 34188.4952 297.8591 LDB: ============= START OF LOAD BALANCING ============== 1241.34 LDB: ============== END OF LOAD BALANCING =============== 1241.34 LDB: =============== DONE WITH MIGRATION ================ 1241.34 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 2917.3216 3471.3709 3307.9839 346.4904 -40.7577 -538.6128 0.0000 20286.9952 4363.7089 34114.5004 298.8864 29750.7915 34155.7171 301.1430 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 2911.4101 3454.8537 3324.9000 339.5840 -39.3870 -522.6909 0.0000 20324.4800 4323.8665 34117.0164 296.1574 29793.1499 34154.6845 299.0182 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 2959.3289 3395.6598 3288.1945 334.4774 -39.5429 -548.8634 0.0000 20341.9047 4386.4114 34117.5704 300.4414 29731.1590 34151.8088 299.8739 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 2930.4373 3519.8710 3327.5629 362.6540 -39.1829 -531.6584 0.0000 20298.1391 4255.6207 34123.4437 291.4830 29867.8229 34156.9653 298.4004 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 2909.6172 3570.1564 3302.1689 342.4285 -38.4299 -527.1383 0.0000 20245.7475 4394.5465 34199.0968 300.9986 29804.5503 34241.1165 300.8358 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 2939.9433 3472.5756 3313.8253 353.2815 -39.5373 -531.0088 0.0000 20235.2821 4406.0974 34150.4590 301.7897 29744.3616 34192.6021 301.0758 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: 1241.74, 0.0135922/step Wall: 1249.44, 0.0136755/step, 0.429258 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 2950.8739 3379.2747 3302.5228 349.4621 -39.2634 -463.5277 0.0000 20289.8064 4399.4076 34168.5563 301.3315 29769.1487 34202.4127 300.7751 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 2954.6039 3420.8443 3294.9974 357.5373 -38.8377 -557.6506 0.0000 20326.2120 4424.6174 34182.3241 303.0582 29757.7066 34223.4515 301.8367 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 2989.0952 3445.3455 3262.9861 328.9455 -37.5713 -546.2121 0.0000 20335.6696 4421.1900 34199.4486 302.8235 29778.2586 34236.7329 301.9091 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 2986.2789 3419.4657 3275.7021 367.2216 -38.9007 -535.9947 0.0000 20324.6351 4364.3521 34162.7601 298.9304 29798.4080 34199.0769 300.9042 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 2970.4566 3425.0638 3282.5246 343.2848 -40.0835 -522.6931 0.0000 20244.1675 4409.5231 34112.2440 302.0244 29702.7208 34156.8185 301.0214 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 2946.4546 3493.1158 3312.0159 345.5599 -38.8643 -569.7049 0.0000 20292.3698 4308.9186 34089.8655 295.1336 29780.9469 34128.1330 299.1063 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 2932.0009 3468.5049 3296.4890 328.8188 -39.0206 -582.7910 0.0000 20263.4259 4344.4598 34011.8877 297.5679 29667.4279 34048.1182 298.0533 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 2986.2674 3404.8474 3249.5654 338.4644 -38.9040 -515.6744 0.0000 20257.9703 4362.9857 34045.5222 298.8368 29682.5365 34083.5977 296.0587 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 2969.8127 3510.8225 3277.3430 332.6021 -40.7991 -488.6223 0.0000 20242.3308 4293.7364 34097.2262 294.0937 29803.4898 34132.6898 297.8449 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 2981.1365 3493.4030 3237.8377 362.2012 -39.7955 -538.6559 0.0000 20237.3951 4379.6099 34113.1320 299.9755 29733.5222 34153.6697 299.2790 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: 1255.23, 0.013487/step Wall: 1263.02, 0.0135705/step, 0.422194 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 2908.7270 3457.3798 3273.6838 341.8935 -39.2867 -493.5833 0.0000 20255.5036 4348.7711 34053.0887 297.8632 29704.3176 34094.8398 297.9593 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 2940.4292 3428.0063 3271.3227 341.4738 -40.0898 -507.4539 0.0000 20282.2730 4399.8694 34115.8307 301.3631 29715.9614 34153.6113 298.6069 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 2959.5468 3444.9758 3301.5292 343.1320 -39.9493 -444.7551 0.0000 20242.7936 4340.0894 34147.3624 297.2686 29807.2730 34185.9479 301.1020 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 2975.5948 3503.8747 3285.3640 336.4291 -39.4210 -540.5818 0.0000 20240.4413 4368.8864 34130.5875 299.2410 29761.7011 34171.8178 300.3718 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 2933.8750 3434.9529 3299.0330 338.0786 -40.9076 -509.1927 0.0000 20265.3447 4408.6253 34129.8092 301.9629 29721.1839 34164.8186 301.3367 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 3000.2111 3387.5159 3247.9591 356.7248 -42.2631 -582.2074 0.0000 20281.9659 4438.9085 34088.8149 304.0371 29649.9064 34131.9985 300.0944 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 2941.5686 3464.7979 3280.5043 349.5733 -39.6457 -492.5335 0.0000 20274.8891 4294.8639 34074.0178 294.1709 29779.1540 34116.5013 298.3718 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 2929.1736 3463.5376 3284.3756 349.0841 -38.2200 -551.1186 0.0000 20312.5818 4333.9161 34083.3301 296.8458 29749.4140 34121.6820 298.4676 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 2916.8831 3460.8207 3276.5223 349.3782 -39.1367 -549.3923 0.0000 20245.3918 4449.1805 34109.6475 304.7406 29660.4671 34155.1886 299.5617 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 2878.4802 3544.5959 3262.5212 337.5446 -38.9341 -531.4759 0.0000 20273.6995 4402.1846 34128.6160 301.5217 29726.4314 34165.8805 300.1338 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: 1268.87, 0.0136378/step Wall: 1276.74, 0.0137207/step, 0.423056 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 2933.6842 3425.0578 3303.5455 323.9044 -39.1868 -550.6084 0.0000 20257.9248 4345.5619 33999.8833 297.6434 29654.3214 34041.4930 298.9623 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 2858.1445 3426.0902 3282.6141 343.5510 -40.6113 -487.9082 0.0000 20274.5349 4378.7756 34035.1908 299.9184 29656.4152 34074.5217 297.1778 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 2917.3997 3485.2562 3262.0966 359.3205 -40.7638 -544.0181 0.0000 20312.1683 4343.8181 34095.2775 297.5240 29751.4595 34131.8656 298.5287 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 2946.7829 3507.3960 3284.3750 351.7530 -39.8258 -576.5513 0.0000 20293.1332 4352.6881 34119.7511 298.1315 29767.0630 34160.5201 298.0700 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 2981.0134 3512.9827 3266.8163 347.6415 -38.2612 -557.2249 0.0000 20264.8577 4288.7922 34066.6178 293.7551 29777.8255 34108.0049 299.6975 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 2924.5837 3440.1915 3292.0304 328.7542 -40.5596 -555.8968 0.0000 20305.3659 4396.8830 34091.3523 301.1586 29694.4692 34134.3148 297.6758 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 2898.8724 3528.0608 3271.4640 341.4225 -39.0170 -495.5726 0.0000 20267.2118 4358.0552 34130.4971 298.4991 29772.4419 34167.0561 299.8771 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 2927.9389 3487.0824 3312.3874 329.2219 -39.3664 -529.9129 0.0000 20271.7268 4342.1198 34101.1979 297.4077 29759.0781 34141.1057 298.8001 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 2831.8419 3537.9406 3295.5168 344.7719 -39.0835 -478.0168 0.0000 20292.9882 4296.4983 34082.4575 294.2829 29785.9592 34123.7240 297.6697 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 2903.7290 3490.9704 3292.6350 348.3633 -38.8851 -523.9689 0.0000 20246.5828 4395.1815 34114.6080 301.0420 29719.4265 34153.3069 298.7687 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: 1282.47, 0.0136012/step Wall: 1290.42, 0.0136819/step, 0.418058 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 2963.5190 3464.8505 3279.9507 358.6241 -38.0397 -523.6230 0.0000 20266.5478 4347.1310 34118.9604 297.7509 29771.8294 34156.7297 299.2502 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 2898.1382 3524.0893 3275.4930 339.5717 -39.0997 -516.6585 0.0000 20289.1751 4342.7443 34113.4533 297.4504 29770.7090 34151.7859 299.3605 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 2940.4229 3482.2951 3270.8365 344.8566 -37.3528 -516.7862 0.0000 20297.2011 4310.9079 34092.3812 295.2698 29781.4732 34130.0026 300.1688 LDB: ============= START OF LOAD BALANCING ============== 1294.61 LDB: ============== END OF LOAD BALANCING =============== 1294.61 LDB: =============== DONE WITH MIGRATION ================ 1294.61 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 2930.6373 3461.3547 3265.1014 336.5473 -39.5900 -480.2474 0.0000 20282.6559 4347.2339 34103.6931 297.7579 29756.4592 34137.2544 298.2941 LDB: ============= START OF LOAD BALANCING ============== 1295.98 LDB: ============== END OF LOAD BALANCING =============== 1295.98 LDB: =============== DONE WITH MIGRATION ================ 1295.98 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 2880.4858 3487.3982 3290.2596 335.7476 -38.1096 -467.7791 0.0000 20268.4667 4383.7549 34140.2241 300.2594 29756.4692 34172.8809 299.9964 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 2952.0638 3506.8890 3259.5939 353.0669 -38.8875 -542.5424 0.0000 20296.6844 4316.4716 34103.3397 295.6509 29786.8681 34145.8398 300.7823 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 2941.0830 3435.4089 3268.1856 329.7281 -38.3147 -560.4482 0.0000 20316.3202 4431.9653 34123.9281 303.5615 29691.9629 34168.2163 299.7676 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 2945.1681 3516.4664 3271.4342 333.4164 -38.5728 -560.9605 0.0000 20298.7056 4421.6420 34187.2994 302.8544 29765.6574 34232.1910 300.5867 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 2924.3389 3416.3706 3305.7865 354.4618 -38.0011 -546.1763 0.0000 20298.9741 4446.1803 34161.9348 304.5351 29715.7545 34193.9815 302.8267 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 2912.4583 3503.5609 3271.8101 348.7308 -38.1897 -563.5662 0.0000 20301.8837 4416.6561 34153.3441 302.5129 29736.6879 34191.0752 300.8450 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: 1296.28, 0.0138077/step Wall: 1304.31, 0.0138926/step, 0.420637 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 2982.9112 3486.1934 3249.3964 340.9801 -39.1939 -526.2525 0.0000 20257.2893 4431.7163 34183.0403 303.5445 29751.3239 34220.9814 301.8978 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 2917.9965 3516.8477 3272.1582 350.9948 -40.4872 -536.2690 0.0000 20300.9276 4381.8545 34164.0230 300.1292 29782.1685 34209.8277 302.4997 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 2912.6584 3409.9970 3255.8682 327.7404 -40.8477 -530.7859 0.0000 20325.6823 4511.4985 34171.8112 309.0090 29660.3127 34212.7237 301.6532 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 2963.9180 3440.3196 3265.6902 315.4238 -37.5121 -545.3008 0.0000 20337.4866 4416.8782 34156.9034 302.5281 29740.0253 34195.8642 302.3419 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 2939.5564 3473.8819 3306.5019 357.1516 -37.9384 -585.0831 0.0000 20331.9068 4330.2197 34116.1967 296.5926 29785.9769 34154.8121 301.4466 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 2934.5205 3423.1817 3313.9244 320.3594 -37.9533 -588.7924 0.0000 20320.2570 4501.1428 34186.6400 308.2997 29685.4972 34228.8685 300.8833 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 2916.8487 3530.9641 3304.5894 351.5986 -40.7122 -513.9715 0.0000 20271.1591 4395.0093 34215.4854 301.0303 29820.4761 34255.5111 302.3144 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 2983.1233 3473.7131 3259.5197 365.3036 -39.0290 -537.0637 0.0000 20292.3299 4403.8396 34201.7365 301.6351 29797.8969 34236.2158 303.9106 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 2930.1859 3473.9505 3314.0746 351.2238 -37.6533 -496.8564 0.0000 20273.9037 4379.1737 34188.0024 299.9456 29808.8287 34225.4547 303.2619 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 2901.5188 3421.6023 3315.2053 358.9733 -38.8368 -518.7190 0.0000 20318.6425 4452.6753 34211.0618 304.9800 29758.3865 34249.2821 302.1950 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: 1310.23, 0.0139467/step Wall: 1318.34, 0.0140317/step, 0.420952 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 2922.7675 3460.8930 3292.8587 339.7277 -39.9140 -518.5331 0.0000 20313.6789 4422.6628 34194.1415 302.9243 29771.4787 34229.1758 302.9776 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 2989.5655 3458.0597 3301.9339 358.9463 -40.2946 -574.2980 0.0000 20285.0712 4385.0945 34164.0786 300.3512 29778.9841 34205.9586 302.6914 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 2954.8078 3558.3242 3302.6579 341.8671 -39.4584 -570.5051 0.0000 20255.4412 4357.1433 34160.2781 298.4367 29803.1348 34200.0627 301.7866 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 2885.4619 3475.2904 3318.4880 338.0224 -38.1293 -498.7597 0.0000 20264.3677 4429.5814 34174.3228 303.3982 29744.7414 34213.3308 302.4435 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 3021.4981 3474.8786 3287.3552 341.9747 -40.0101 -584.8869 0.0000 20320.5904 4382.3457 34203.7456 300.1629 29821.4000 34242.7858 301.8305 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 2950.8583 3459.4631 3285.6604 359.4984 -38.9969 -457.2648 0.0000 20275.8747 4370.5985 34205.6917 299.3583 29835.0932 34239.8808 302.9135 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 2919.7565 3416.3192 3276.8682 337.7425 -37.6830 -489.1885 0.0000 20304.1079 4460.4562 34188.3791 305.5130 29727.9229 34228.1384 302.6202 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 2909.4083 3486.4916 3288.4720 333.4546 -37.9647 -543.3067 0.0000 20271.4187 4435.0704 34143.0441 303.7742 29707.9737 34182.5203 301.5124 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 2954.2300 3428.0362 3312.2404 353.7931 -38.5610 -640.1990 0.0000 20314.7587 4377.5644 34061.8629 299.8354 29684.2985 34105.4221 299.6556 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 2901.3010 3399.4311 3278.5308 343.5151 -38.8622 -563.0578 0.0000 20295.8136 4401.4517 34018.1233 301.4715 29616.6716 34064.9192 296.2738 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: 1323.95, 0.0137257/step Wall: 1332.15, 0.013811/step, 0.410494 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 2878.9490 3458.5221 3301.0155 330.2901 -37.5653 -531.2140 0.0000 20290.9596 4344.6603 34035.6173 297.5817 29690.9569 34078.8410 297.2622 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 2863.1750 3441.6787 3248.5272 353.6189 -37.8756 -528.9872 0.0000 20285.8610 4337.5619 33963.5597 297.0955 29625.9979 34001.5076 296.4253 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 2940.1088 3430.9332 3256.2537 337.1301 -39.1668 -544.9730 0.0000 20284.8388 4265.3077 33930.4324 292.1465 29665.1248 33966.3506 295.6913 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 2930.4694 3389.2664 3266.0061 334.6734 -39.4263 -532.7467 0.0000 20269.7121 4319.9218 33937.8763 295.8872 29617.9544 33980.4045 293.5429 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 2865.0812 3375.8544 3323.1533 355.0085 -38.5031 -510.8187 0.0000 20252.5604 4326.0695 33948.4054 296.3083 29622.3359 33986.4375 295.8767 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 2868.1685 3500.5510 3291.4264 358.1775 -38.6318 -559.9694 0.0000 20262.8791 4307.3080 33989.9093 295.0233 29682.6013 34028.0145 295.2694 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 2872.0837 3462.2882 3279.4746 315.8766 -39.3759 -504.4666 0.0000 20286.4858 4338.2886 34010.6549 297.1452 29672.3663 34054.8898 296.9776 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 2939.1215 3422.6879 3278.5235 336.3200 -38.8736 -547.9876 0.0000 20291.3495 4356.5497 34037.6911 298.3960 29681.1414 34076.1575 296.4747 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 2916.5267 3447.5876 3295.0627 339.4837 -39.0985 -522.9397 0.0000 20280.1443 4252.0127 33968.7796 291.2359 29716.7669 34004.3397 296.0358 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 2876.3755 3463.3084 3304.8232 317.7513 -37.2574 -507.9009 0.0000 20268.3466 4354.6875 34040.1343 298.2685 29685.4468 34073.4702 296.7973 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: 1337.46, 0.0135057/step Wall: 1345.74, 0.0135888/step, 0.400115 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 2924.2013 3442.2305 3279.1184 330.9978 -37.8903 -521.9575 0.0000 20275.0654 4320.6103 34012.3758 295.9344 29691.7656 34049.4403 296.9551 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 2891.5826 3449.5121 3263.6851 347.6742 -37.0659 -540.6870 0.0000 20261.5367 4311.2075 33947.4454 295.2904 29636.2378 33985.3912 295.5357 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 2971.4216 3421.7025 3260.2841 347.4286 -37.9126 -542.1704 0.0000 20281.9426 4320.0200 34022.7164 295.8940 29702.6964 34059.5998 296.2709 LDB: ============= START OF LOAD BALANCING ============== 1349.97 LDB: ============== END OF LOAD BALANCING =============== 1349.97 LDB: =============== DONE WITH MIGRATION ================ 1349.97 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 2912.7679 3406.3596 3302.9530 337.7720 -39.1824 -537.9491 0.0000 20302.1431 4437.1405 34122.0047 303.9160 29684.8642 34161.8895 299.0155 LDB: ============= START OF LOAD BALANCING ============== 1351.34 LDB: ============== END OF LOAD BALANCING =============== 1351.34 LDB: =============== DONE WITH MIGRATION ================ 1351.34 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 2906.9053 3488.6668 3284.7745 357.5812 -37.3224 -527.0041 0.0000 20253.1484 4324.1063 34050.8560 296.1738 29726.7497 34089.8020 297.9671 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 2944.2675 3502.8263 3257.0113 351.7967 -38.1409 -577.9398 0.0000 20279.0573 4336.5481 34055.4264 297.0260 29718.8784 34097.3215 297.4779 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 2939.0298 3418.4970 3297.0325 326.6037 -39.1383 -525.9067 0.0000 20297.8201 4388.0366 34101.9746 300.5527 29713.9381 34148.9918 297.9175 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 2890.2620 3379.8942 3279.3377 327.6473 -38.8668 -503.4328 0.0000 20335.7482 4365.4642 34036.0540 299.0066 29670.5899 34080.9865 298.4462 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 2865.0806 3406.0874 3278.5986 334.6304 -38.3961 -478.8901 0.0000 20299.6582 4313.3178 33980.0868 295.4349 29666.7689 34016.8326 297.0552 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 2908.7612 3443.6161 3274.5398 345.6619 -38.7493 -527.5718 0.0000 20249.8571 4333.5633 33989.6783 296.8216 29656.1150 34029.9987 296.4610 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: 1351.22, 0.0137634/step Wall: 1359.59, 0.0138491/step, 0.403932 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 2902.0013 3505.8551 3304.9365 347.6238 -38.3318 -512.5129 0.0000 20254.2844 4299.6596 34063.5161 294.4994 29763.8565 34103.4374 297.1117 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 2945.1886 3464.5975 3334.3012 336.1471 -38.4615 -570.0843 0.0000 20275.5547 4369.0756 34116.3189 299.2540 29747.2433 34157.7430 299.4583 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 2913.8836 3413.7243 3294.0741 355.1737 -38.1388 -523.3259 0.0000 20271.9142 4390.9743 34078.2795 300.7539 29687.3052 34119.4239 300.0722 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 2972.0223 3499.1737 3291.7840 358.8302 -39.8328 -526.9087 0.0000 20232.5534 4344.2810 34131.9032 297.5557 29787.6221 34168.0719 298.9974 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 2907.7770 3473.9148 3292.2400 360.2856 -39.2539 -496.3576 0.0000 20293.5921 4358.7941 34150.9922 298.5497 29792.1981 34185.5477 301.1861 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 2924.1847 3486.2800 3293.0591 363.4346 -38.5062 -577.9313 0.0000 20280.1586 4330.5467 34061.2263 296.6150 29730.6796 34097.7852 299.0008 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 2876.2314 3502.3177 3285.0215 368.8275 -37.6373 -509.7908 0.0000 20223.0915 4396.8328 34104.8942 301.1552 29708.0613 34143.2354 298.4847 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 2946.8130 3401.3958 3257.5738 332.2760 -38.1716 -511.2980 0.0000 20296.3284 4360.1757 34045.0931 298.6444 29684.9173 34084.8134 299.1914 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 2919.1643 3495.1052 3253.7042 342.2189 -36.4626 -535.8211 0.0000 20265.4012 4325.0191 34028.3292 296.2364 29703.3101 34066.8251 298.2030 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 2895.0019 3402.4084 3279.6098 350.5945 -37.8448 -556.2443 0.0000 20310.5628 4364.2101 34008.2984 298.9207 29644.0883 34050.7510 295.6043 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: 1364.95, 0.0137329/step Wall: 1373.41, 0.0138178/step, 0.399182 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 2900.4094 3472.3869 3295.4777 327.1925 -38.0672 -590.7386 0.0000 20305.8066 4351.3869 34023.8543 298.0424 29672.4674 34061.4038 296.2949 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 2919.4564 3463.9289 3272.5025 351.5995 -37.9055 -524.7114 0.0000 20238.3409 4347.6039 34030.8152 297.7833 29683.2113 34069.0631 297.5370 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 2890.3737 3474.8958 3281.4932 344.1770 -37.9351 -552.2652 0.0000 20279.6758 4343.1775 34023.5928 297.4801 29680.4153 34066.5391 297.4636 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 2931.9611 3466.1546 3275.6455 342.7937 -37.3668 -530.8383 0.0000 20295.1657 4313.3251 34056.8407 295.4354 29743.5156 34097.0163 296.1014 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 2870.8439 3425.7577 3287.1344 337.9283 -37.7075 -506.7207 0.0000 20307.6747 4350.5639 34035.4747 297.9860 29684.9108 34074.4657 298.7701 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 2927.0362 3454.4070 3300.5349 351.4739 -38.0684 -547.9467 0.0000 20285.0841 4301.9802 34034.5014 294.6584 29732.5212 34073.5472 296.7415 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 2858.2501 3500.3480 3266.9425 343.0891 -39.0013 -506.9314 0.0000 20289.2790 4320.2282 34032.2042 295.9082 29711.9760 34065.8056 296.7017 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 2918.4059 3495.0860 3279.2627 347.2971 -36.3396 -592.0366 0.0000 20255.7033 4295.6325 33963.0113 294.2236 29667.3788 34001.3007 295.1360 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 2884.0909 3454.0385 3291.2847 353.9492 -39.1114 -541.0691 0.0000 20298.8024 4305.1130 34007.0983 294.8729 29701.9853 34039.0827 296.8512 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 2929.2923 3526.9003 3291.1474 357.2411 -38.6393 -590.5934 0.0000 20286.4108 4332.6410 34094.4002 296.7584 29761.7592 34133.2261 297.7265 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: 1378.58, 0.013624/step Wall: 1387.12, 0.0137082/step, 0.392207 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 2889.2939 3435.7383 3272.7930 342.4378 -39.3508 -528.0274 0.0000 20264.5780 4425.1388 34062.6016 303.0939 29637.4628 34104.1758 299.8562 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 2848.2695 3446.2469 3272.9023 359.7721 -37.5037 -450.7232 0.0000 20226.1106 4391.6090 34056.6836 300.7974 29665.0745 34092.2255 299.4262 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 2921.9145 3487.0959 3286.9600 339.9530 -37.8276 -545.6620 0.0000 20278.3126 4376.4912 34107.2376 299.7619 29730.7463 34149.3300 299.0259 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 2983.7061 3475.1706 3289.6850 352.1503 -37.3665 -584.5960 0.0000 20313.3825 4293.4001 34085.5321 294.0707 29792.1320 34123.9024 299.3069 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 2933.9909 3410.6768 3313.8071 363.1556 -37.4377 -548.4729 0.0000 20297.3102 4317.1313 34050.1614 295.6961 29733.0301 34095.7131 298.8570 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 2920.0530 3460.9829 3281.5850 342.3437 -38.8966 -498.4261 0.0000 20224.3473 4259.5534 33951.5426 291.7524 29691.9892 33989.0259 295.5702 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 2963.2538 3439.2234 3291.7327 335.4170 -36.1707 -517.4439 0.0000 20234.2745 4321.9982 34032.2851 296.0295 29710.2868 34076.0673 295.7130 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 2880.3150 3415.3664 3268.8917 341.7607 -36.8531 -516.9941 0.0000 20294.5474 4338.0668 33985.1009 297.1301 29647.0341 34027.0665 295.6220 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 2976.7377 3449.4900 3257.6985 335.9829 -37.7140 -544.6779 0.0000 20288.4380 4318.3759 34044.3308 295.7814 29725.9550 34078.6962 296.3309 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 2863.4617 3504.1630 3293.5064 320.2719 -37.4633 -474.2867 0.0000 20275.3991 4306.6661 34051.7182 294.9793 29745.0521 34090.8962 297.3080 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: 1392.22, 0.0136463/step Wall: 1400.85, 0.0137305/step, 0.38903 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 2921.7373 3428.2500 3257.9340 347.8720 -35.6034 -511.5390 0.0000 20257.6549 4367.8494 34034.1552 299.1700 29666.3058 34073.5093 297.8669 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 2963.3080 3446.2255 3283.6962 336.5230 -37.8978 -583.4927 0.0000 20302.6224 4309.9792 34020.9639 295.2062 29710.9847 34068.5240 296.3115 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 2977.6240 3470.2402 3256.9541 332.1016 -37.8627 -522.8977 0.0000 20284.7199 4348.5289 34109.4084 297.8466 29760.8794 34150.7731 297.3824 LDB: ============= START OF LOAD BALANCING ============== 1405.06 LDB: ============== END OF LOAD BALANCING =============== 1405.06 LDB: =============== DONE WITH MIGRATION ================ 1405.06 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 2875.0908 3384.9545 3282.9387 354.6190 -36.7823 -558.8480 0.0000 20320.5285 4491.7045 34114.2057 307.6533 29622.5013 34156.6328 300.7151 LDB: ============= START OF LOAD BALANCING ============== 1406.55 LDB: ============== END OF LOAD BALANCING =============== 1406.55 LDB: =============== DONE WITH MIGRATION ================ 1406.55 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 2902.2373 3468.5865 3250.0293 354.4676 -37.5296 -511.6823 0.0000 20310.6036 4322.2329 34058.9453 296.0455 29736.7124 34099.7363 298.1143 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 2945.4983 3476.9600 3265.1585 324.7129 -39.4350 -549.3562 0.0000 20268.3150 4356.2334 34048.0869 298.3743 29691.8535 34091.7782 297.3880 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 2976.3985 3402.7697 3295.0424 349.5960 -38.6056 -549.4133 0.0000 20261.0481 4392.7576 34089.5933 300.8760 29696.8357 34129.2311 299.5307 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 2956.5257 3505.8226 3328.0176 353.6197 -39.5633 -534.2129 0.0000 20286.0887 4324.9191 34181.2172 296.2295 29856.2981 34222.2649 300.3171 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 2930.7290 3424.9629 3281.5530 334.5841 -38.4489 -555.9092 0.0000 20304.7150 4450.7981 34132.9839 304.8514 29682.1859 34176.2804 301.0468 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 2922.9302 3384.6019 3267.4048 357.7991 -38.2651 -488.5215 0.0000 20295.9532 4410.8907 34112.7934 302.1180 29701.9027 34150.8650 300.5173 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: 1407.08, 0.0148613/step Wall: 1415.8, 0.0149543/step, 0.419551 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 2925.6758 3551.7301 3272.0752 338.1339 -38.8865 -540.8723 0.0000 20277.7619 4305.3941 34091.0123 294.8922 29785.6182 34124.8902 299.2966 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 2924.6270 3330.9624 3307.8055 362.6569 -37.2360 -522.1005 0.0000 20315.2196 4365.8388 34047.7737 299.0323 29681.9349 34086.9575 299.4025 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 2916.6491 3436.5305 3292.8453 333.3190 -37.5647 -563.1565 0.0000 20367.3106 4239.2762 33985.2096 290.3635 29745.9334 34020.3106 295.3091 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 2981.7584 3443.6705 3293.9951 332.7689 -37.5075 -601.7711 0.0000 20326.2990 4334.9822 34074.1956 296.9188 29739.2134 34115.5421 296.2464 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 2948.7971 3448.5738 3291.9397 343.3883 -38.4157 -521.2500 0.0000 20311.6862 4345.8945 34130.6137 297.6662 29784.7193 34163.4102 298.8230 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 2880.2096 3511.1147 3265.9277 349.6807 -38.9046 -566.0905 0.0000 20331.8162 4339.3407 34073.0945 297.2173 29733.7538 34112.7567 298.5273 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 2878.4735 3519.9065 3295.6060 337.8596 -39.1566 -571.4263 0.0000 20327.7893 4325.1042 34074.1563 296.2422 29749.0520 34114.2254 298.8536 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 2881.0273 3507.6342 3240.2013 349.4543 -38.3303 -513.1746 0.0000 20282.6559 4419.1884 34128.6565 302.6864 29709.4681 34169.0890 299.8916 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 2944.6000 3495.2228 3270.1559 355.7316 -37.8322 -507.4467 0.0000 20261.5389 4376.3972 34158.3674 299.7554 29781.9703 34200.5176 300.0856 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 2954.5550 3435.1984 3265.1174 356.1290 -37.7959 -547.2676 0.0000 20276.4107 4365.2007 34067.5477 298.9886 29702.3470 34110.7635 299.0948 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: 1420.65, 0.0135702/step Wall: 1429.46, 0.0136546/step, 0.379295 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 2898.6784 3447.9632 3278.4344 356.7479 -39.1245 -523.8853 0.0000 20250.3951 4410.1360 34079.3451 302.0663 29669.2090 34121.3178 299.7480 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 2933.4255 3453.0337 3293.1193 337.8307 -38.6923 -534.8534 0.0000 20279.9201 4322.9472 34046.7307 296.0945 29723.7835 34087.4396 297.8630 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 2944.6446 3474.9474 3291.5341 348.9802 -38.9551 -541.8559 0.0000 20254.2753 4318.6219 34052.1923 295.7982 29733.5704 34087.1996 298.4596 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 2948.4557 3370.3392 3277.3024 359.1063 -38.8228 -553.0010 0.0000 20247.8225 4456.8044 34068.0066 305.2628 29611.2022 34111.3075 297.2009 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 2949.0316 3525.8203 3288.9660 349.9002 -38.3401 -582.4379 0.0000 20238.4475 4313.7980 34045.1856 295.4678 29731.3875 34085.0622 298.2628 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 2975.6769 3464.2269 3248.3663 338.7899 -38.7859 -530.3287 0.0000 20276.5059 4368.3607 34102.8120 299.2050 29734.4513 34141.9486 299.7241 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 2913.3421 3407.4776 3292.8380 323.6686 -40.0668 -510.0732 0.0000 20315.8784 4391.5971 34094.6618 300.7965 29703.0648 34135.1896 299.4375 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 3007.3757 3472.5217 3244.3603 350.4218 -39.2409 -574.3558 0.0000 20308.3327 4373.0729 34142.4883 299.5277 29769.4154 34180.8033 298.7365 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 2959.2779 3393.0055 3291.3873 367.9859 -39.3898 -554.7812 0.0000 20343.2481 4365.6458 34126.3795 299.0190 29760.7337 34167.2268 300.1365 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 2910.0558 3492.2197 3288.7271 332.4220 -39.3649 -574.9085 0.0000 20316.8092 4391.2500 34117.2104 300.7728 29725.9604 34160.0964 300.9253 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: 1434.15, 0.0134906/step Wall: 1443.03, 0.0135705/step, 0.373189 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 2937.5445 3493.7939 3305.7657 341.1841 -39.0105 -571.5965 0.0000 20274.3552 4325.0102 34067.0468 296.2358 29742.0366 34108.9359 299.5404 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 2934.1535 3391.2261 3302.4187 360.6804 -38.2903 -537.8592 0.0000 20278.4619 4330.1704 34020.9615 296.5892 29690.7911 34057.8641 297.2769 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 2926.8532 3455.9970 3299.0316 334.8280 -39.0739 -573.2090 0.0000 20257.7745 4388.9033 34051.1048 300.6120 29662.2015 34090.7818 298.3670 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 2920.0569 3405.7289 3338.1140 332.7666 -38.7379 -543.7848 0.0000 20270.7574 4343.0878 34027.9889 297.4740 29684.9011 34066.4445 298.6642 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 2964.5447 3424.7659 3311.2061 321.2272 -40.1240 -579.8001 0.0000 20290.8009 4394.4269 34087.0476 300.9904 29692.6207 34130.8072 299.1685 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 2904.2106 3472.4577 3318.6820 335.2798 -39.5324 -514.1373 0.0000 20303.3312 4308.5042 34088.7957 295.1052 29780.2915 34124.8747 300.2139 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 2909.2805 3465.3885 3268.5684 337.6144 -38.8989 -533.2607 0.0000 20312.1949 4357.4658 34078.3529 298.4588 29720.8872 34118.7688 299.2925 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 2879.7433 3377.0579 3328.5720 338.6362 -37.4340 -492.8718 0.0000 20306.4696 4378.1769 34078.3502 299.8773 29700.1733 34120.9481 298.8201 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 2915.5010 3414.3042 3295.7005 325.0077 -36.8342 -549.7522 0.0000 20284.1678 4387.6994 34035.7941 300.5296 29648.0947 34078.3565 299.0925 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 2926.5675 3402.9098 3284.5481 345.3886 -37.9628 -544.5277 0.0000 20260.2756 4358.5971 33995.7961 298.5363 29637.1990 34036.0746 297.1039 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: 1447.78, 0.0136386/step Wall: 1456.75, 0.0137203/step, 0.373497 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 2899.2878 3438.1938 3269.7528 324.3190 -39.9774 -520.8617 0.0000 20292.4802 4326.5450 33989.7395 296.3409 29663.1946 34027.6460 295.4951 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 2936.9617 3383.2763 3299.9072 344.0807 -38.1844 -577.2583 0.0000 20250.9150 4338.7009 33938.3992 297.1735 29599.6983 33979.0011 295.1191 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 2919.3198 3410.7358 3324.1107 342.3762 -38.5952 -563.0038 0.0000 20288.4499 4340.7275 34024.1211 297.3123 29683.3936 34065.6865 294.7184 LDB: ============= START OF LOAD BALANCING ============== 1461.03 LDB: ============== END OF LOAD BALANCING =============== 1461.03 LDB: =============== DONE WITH MIGRATION ================ 1461.03 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 2898.7653 3365.4073 3332.0731 349.8459 -38.8470 -502.7384 0.0000 20275.0156 4347.4931 34027.0148 297.7757 29679.5216 34065.5620 297.5276 LDB: ============= START OF LOAD BALANCING ============== 1462.42 LDB: ============== END OF LOAD BALANCING =============== 1462.42 LDB: =============== DONE WITH MIGRATION ================ 1462.42 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 2908.0671 3384.4157 3305.8790 343.6483 -39.5818 -503.6868 0.0000 20251.9043 4413.4464 34064.0923 302.2931 29650.6459 34106.4752 299.9026 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 2871.5478 3447.8048 3335.6718 354.8068 -39.4092 -504.2590 0.0000 20269.8987 4375.0225 34111.0843 299.6613 29736.0617 34147.1914 298.6703 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 2937.7896 3541.4522 3300.1384 332.4549 -39.0019 -561.2112 0.0000 20233.2503 4369.7013 34114.5738 299.2968 29744.8724 34154.8020 300.0956 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 2904.7185 3476.9608 3286.3049 362.7179 -39.3657 -578.7390 0.0000 20283.5252 4429.1670 34125.2896 303.3698 29696.1225 34166.3197 298.9940 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 2946.9994 3453.1021 3275.6433 351.8208 -39.4305 -555.1797 0.0000 20301.0379 4305.5320 34039.5253 294.9016 29733.9932 34072.6225 299.1783 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 2925.1841 3488.0498 3270.8894 344.8609 -38.7477 -506.6833 0.0000 20289.0655 4297.0809 34069.6998 294.3228 29772.6189 34107.7445 297.3465 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: 1461.51, 0.0137215/step Wall: 1470.55, 0.013805/step, 0.371969 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 2891.6294 3477.1140 3288.1106 341.4601 -39.6818 -559.9035 0.0000 20256.2753 4351.7254 34006.7295 298.0656 29655.0041 34046.1810 298.2756 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 2910.4702 3480.6414 3294.6195 320.8665 -40.2425 -549.1573 0.0000 20261.9769 4407.8765 34087.0512 301.9116 29679.1746 34129.2304 298.2358 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 2842.2558 3453.1550 3288.0226 361.3328 -41.0916 -474.0144 0.0000 20273.3040 4420.2052 34123.1693 302.7560 29702.9642 34160.4155 300.8390 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 2922.7624 3492.5553 3238.4140 336.3173 -40.2458 -512.6948 0.0000 20316.2597 4414.1803 34167.5483 302.3433 29753.3681 34207.6947 300.6199 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 2941.1153 3469.5989 3276.3099 331.4749 -39.8978 -475.2501 0.0000 20319.9993 4412.7039 34236.0543 302.2422 29823.3504 34275.1921 302.5357 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 2988.0603 3433.9469 3272.4367 355.0549 -40.3233 -542.2044 0.0000 20335.7761 4454.9008 34257.6480 305.1324 29802.7472 34303.4863 303.2157 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 2935.5145 3494.9098 3269.3817 337.2863 -39.4197 -570.0518 0.0000 20308.2514 4462.9329 34198.8051 305.6826 29735.8722 34241.0496 304.2380 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 2970.7149 3439.6683 3324.4413 332.7199 -39.9977 -547.9479 0.0000 20295.6612 4432.9558 34208.2158 303.6294 29775.2600 34249.7611 301.9802 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 2887.4644 3425.7495 3312.2508 341.7767 -41.8527 -513.7322 0.0000 20263.9266 4492.5152 34168.0982 307.7088 29675.5831 34208.3230 302.9762 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 2855.6951 3536.5166 3270.2988 337.3603 -38.4057 -523.0870 0.0000 20252.1633 4433.7654 34124.3067 303.6848 29690.5413 34162.1115 300.3213 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: 1475.08, 0.0135761/step Wall: 1484.21, 0.0136615/step, 0.364308 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 2899.3608 3412.9399 3331.9774 344.7809 -39.0194 -530.5269 0.0000 20314.5330 4393.4840 34127.5298 300.9258 29734.0458 34168.6678 302.2584 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 2928.8030 3449.0066 3287.3530 341.9762 -38.9711 -599.0116 0.0000 20294.4071 4433.8457 34097.4089 303.6903 29663.5632 34134.3005 299.6159 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 2924.1698 3469.4522 3302.9310 344.9097 -39.6875 -558.2066 0.0000 20289.4703 4359.6026 34092.6416 298.6051 29733.0390 34134.2345 298.8380 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 2909.6008 3438.6573 3312.3403 352.8009 -38.7932 -579.0768 0.0000 20288.3470 4427.7268 34111.6031 303.2712 29683.8763 34151.1072 300.1540 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 2972.0432 3502.6455 3290.8613 350.1938 -38.6415 -541.1110 0.0000 20315.5498 4295.1190 34146.6600 294.1884 29851.5410 34189.4796 299.7321 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 2934.9019 3502.4127 3276.3791 352.7151 -38.9958 -559.9972 0.0000 20326.4428 4389.6995 34183.5581 300.6666 29793.8586 34224.8793 301.6167 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 2942.5212 3463.2504 3300.5678 346.0877 -39.5455 -497.7096 0.0000 20291.6129 4411.4634 34218.2483 302.1573 29806.7849 34255.5033 303.8003 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 2941.8680 3514.3473 3305.3214 337.3404 -37.6376 -534.7119 0.0000 20257.4691 4444.5756 34228.5723 304.4252 29783.9967 34266.1601 304.2215 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 2927.3408 3504.3094 3295.3643 347.1441 -39.1177 -509.4219 0.0000 20272.7368 4407.1662 34205.5219 301.8629 29798.3558 34245.7648 302.5587 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 2926.1380 3493.6290 3296.6157 341.2414 -40.4751 -519.2253 0.0000 20268.9879 4376.2613 34143.1728 299.7461 29766.9115 34177.9338 301.8602 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: 1488.74, 0.013654/step Wall: 1497.95, 0.0137374/step, 0.362515 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 2959.3881 3466.5591 3261.9919 352.2501 -38.6916 -592.6906 0.0000 20298.7150 4346.3764 34053.8984 297.6992 29707.5220 34099.1948 298.6310 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 2925.3421 3522.0503 3281.9914 326.1348 -38.5475 -514.7827 0.0000 20264.0867 4285.1588 34051.4338 293.5062 29766.2750 34086.6285 298.6406 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 2884.8261 3448.8556 3289.0743 341.8950 -39.1231 -552.5093 0.0000 20288.1590 4397.7988 34058.9763 301.2213 29661.1776 34102.3134 298.9739 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 2891.6087 3433.6051 3256.1471 336.4180 -40.2829 -458.5323 0.0000 20290.2814 4375.4503 34084.6954 299.6906 29709.2450 34125.6588 299.3114 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 2896.2420 3442.0081 3274.9340 348.2976 -39.5751 -492.6649 0.0000 20281.0566 4404.8447 34115.1430 301.7039 29710.2983 34153.5918 299.8462 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 2881.1660 3512.3983 3288.1625 329.9507 -40.8593 -582.2649 0.0000 20325.0209 4427.4338 34141.0081 303.2511 29713.5743 34185.0101 301.8835 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 2929.9721 3465.7441 3265.4103 329.7143 -38.7637 -488.2775 0.0000 20318.5291 4301.3054 34083.6340 294.6121 29782.3286 34121.7151 299.2630 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 2925.8167 3448.0874 3289.3690 322.6115 -40.3067 -532.4715 0.0000 20299.3177 4399.0346 34111.4587 301.3060 29712.4241 34150.5572 299.8712 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 2942.7496 3470.7048 3287.6140 313.8351 -37.7231 -513.6619 0.0000 20272.1674 4356.7801 34092.4659 298.4118 29735.6858 34132.1197 299.0377 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 2897.5993 3382.3693 3301.6689 340.7992 -40.2285 -553.9274 0.0000 20287.4064 4378.3353 33994.0224 299.8882 29615.6871 34033.9410 297.7659 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: 1502.42, 0.0136798/step Wall: 1511.72, 0.013767/step, 0.35947 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 2841.9785 3380.9135 3333.0806 345.2817 -37.9605 -491.7609 0.0000 20275.8521 4359.7276 34007.1126 298.6137 29647.3851 34045.2744 296.0486 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 2909.8616 3407.8833 3308.9531 357.1891 -37.0766 -544.1450 0.0000 20284.6403 4386.7071 34074.0128 300.4616 29687.3057 34112.5431 297.0116 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 2871.7269 3417.8608 3295.2347 355.7573 -37.1578 -522.5783 0.0000 20273.0097 4353.9426 34007.7959 298.2174 29653.8534 34051.7073 298.0596 LDB: ============= START OF LOAD BALANCING ============== 1516.04 LDB: ============== END OF LOAD BALANCING =============== 1516.04 LDB: =============== DONE WITH MIGRATION ================ 1516.04 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 2897.7292 3390.8225 3291.1520 343.1101 -39.5932 -528.2933 0.0000 20269.9435 4342.3336 33967.2044 297.4223 29624.8708 34005.1222 295.9046 LDB: ============= START OF LOAD BALANCING ============== 1517.53 LDB: ============== END OF LOAD BALANCING =============== 1517.53 LDB: =============== DONE WITH MIGRATION ================ 1517.53 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 2886.9828 3419.0177 3317.4610 347.0425 -38.4992 -528.3045 0.0000 20291.1913 4280.3042 33975.1959 293.1737 29694.8917 34004.4540 295.8272 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 2874.7945 3432.2610 3278.6766 333.9148 -39.7020 -584.3772 0.0000 20320.7192 4334.0888 33950.3758 296.8576 29616.2870 33997.2039 294.3403 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 2921.7974 3445.0927 3301.9008 358.2522 -39.1126 -578.5858 0.0000 20282.3493 4211.7107 33903.4045 288.4755 29691.6938 33945.1090 293.7486 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 2933.8112 3419.5687 3295.7547 342.4743 -38.0062 -577.0204 0.0000 20249.1748 4256.7470 33882.5040 291.5602 29625.7570 33922.1057 292.9651 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 2876.0338 3360.7232 3296.1167 344.5099 -39.8749 -489.8793 0.0000 20276.6725 4283.7240 33908.0258 293.4079 29624.3018 33947.1749 292.7002 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 2864.1274 3425.1080 3302.7832 338.5012 -39.3397 -546.7466 0.0000 20278.1000 4250.7700 33873.3035 291.1508 29622.5335 33911.2319 292.5209 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: 1516.56, 0.0141482/step Wall: 1525.96, 0.0142384/step, 0.367825 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 2900.8525 3391.7500 3302.7081 335.0332 -39.7806 -540.0631 0.0000 20249.3509 4312.0061 33911.8570 295.3451 29599.8509 33948.1554 293.1764 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 2893.7316 3379.1703 3291.8689 369.3075 -39.4327 -531.7088 0.0000 20270.7351 4307.1773 33940.8492 295.0143 29633.6719 33983.0910 294.4394 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 2942.9474 3465.5743 3300.2141 349.9133 -38.9606 -635.4860 0.0000 20286.4803 4300.3768 33971.0596 294.5485 29670.6827 34014.4270 294.9554 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 2818.0023 3437.4302 3305.0196 340.1118 -38.0327 -454.9990 0.0000 20253.3426 4268.7613 33929.6361 292.3831 29660.8748 33967.5907 293.8291 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 2922.2151 3397.9878 3287.5902 345.2318 -37.9787 -552.5923 0.0000 20275.6588 4354.7265 33992.8392 298.2711 29638.1127 34036.7413 294.9463 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 2914.9897 3372.1225 3307.3527 350.8127 -38.7656 -480.4488 0.0000 20260.0366 4352.7246 34038.8243 298.1340 29686.0997 34076.1391 296.7253 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 2916.4837 3409.6878 3281.1782 375.2334 -39.3008 -472.7520 0.0000 20291.8237 4317.0013 34079.3553 295.6872 29762.3540 34116.4845 298.9530 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 2975.7571 3403.0152 3280.7959 344.6041 -37.9593 -525.9454 0.0000 20280.6038 4391.1760 34112.0474 300.7677 29720.8714 34153.4426 298.6025 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 2930.1572 3455.8093 3311.3306 352.8211 -39.5351 -522.4189 0.0000 20255.8214 4352.2714 34096.2571 298.1030 29743.9857 34136.1558 299.9562 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 2946.5584 3411.5293 3286.0812 347.6658 -38.8526 -480.7620 0.0000 20240.8207 4360.9558 34073.9965 298.6978 29713.0408 34110.4923 299.3141 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: 1530.39, 0.0138223/step Wall: 1539.87, 0.0139101/step, 0.35548 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 2924.4202 3462.1457 3272.4844 376.2942 -40.3069 -480.2086 0.0000 20237.0774 4386.7490 34138.6555 300.4645 29751.9065 34177.0509 300.1814 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 2950.5138 3452.2460 3298.6963 339.7808 -41.0450 -571.3902 0.0000 20333.5002 4391.6765 34153.9785 300.8020 29762.3020 34195.1569 301.5131 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 2901.8638 3421.0405 3301.7508 335.2092 -39.9007 -565.4051 0.0000 20300.0056 4571.6573 34226.2216 313.1295 29654.5642 34271.3581 303.2594 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 2908.8043 3432.4570 3335.7332 357.8758 -39.4782 -493.8641 0.0000 20317.7728 4389.3589 34208.6597 300.6432 29819.3008 34246.0415 303.8774 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 2939.6075 3498.6683 3276.5297 349.9759 -38.6467 -532.8053 0.0000 20274.9986 4331.4019 34099.7298 296.6736 29768.3279 34138.6495 301.3325 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 2853.0652 3434.4226 3304.5025 345.3694 -38.5668 -554.0318 0.0000 20337.4582 4452.9131 34135.1324 304.9963 29682.2193 34171.9411 300.7970 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 2906.0817 3433.1455 3257.1139 351.5259 -39.8872 -480.8768 0.0000 20333.2075 4391.5550 34151.8656 300.7937 29760.3106 34192.6553 301.1029 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 2887.8320 3431.1905 3298.2162 345.7509 -39.2622 -500.6470 0.0000 20324.2982 4379.9148 34127.2934 299.9964 29747.3786 34165.5212 300.4642 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 2942.1022 3482.8684 3281.5210 371.7144 -37.6811 -545.6484 0.0000 20290.5437 4307.2196 34092.6398 295.0172 29785.4202 34128.0842 299.5496 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 2953.0931 3478.9776 3274.5872 329.6426 -37.2865 -556.2254 0.0000 20250.9555 4352.1044 34045.8484 298.0915 29693.7441 34088.0375 297.7954 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: 1544.16, 0.01377/step Wall: 1553.72, 0.0138558/step, 0.350244 hours remaining, 83.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 2951.7851 3455.4228 3281.9194 321.1882 -36.5528 -538.4428 0.0000 20275.4912 4325.4599 34036.2711 296.2666 29710.8111 34080.2682 299.5090 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 2950.6525 3490.4074 3258.0339 323.6450 -37.2290 -522.4149 0.0000 20298.3644 4321.1850 34082.6444 295.9738 29761.4594 34121.2370 299.1954 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 2925.5576 3467.4869 3303.8843 333.3171 -38.8627 -572.7425 0.0000 20309.0858 4383.6253 34111.3518 300.2505 29727.7265 34147.9959 298.8971 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 2922.1773 3392.3425 3288.7697 329.7438 -39.0689 -508.9859 0.0000 20304.1251 4383.3570 34072.4607 300.2321 29689.1037 34113.7518 299.3406 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 2926.1356 3415.9203 3285.5325 354.2349 -40.0828 -492.0505 0.0000 20273.2910 4374.1049 34097.0858 299.5984 29722.9809 34136.3584 299.3459 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 2955.4058 3500.4809 3260.3169 354.8405 -39.3657 -542.7873 0.0000 20272.5177 4362.4079 34123.8167 298.7973 29761.4088 34166.4810 298.8176 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 2963.3076 3471.4247 3286.1088 341.9334 -40.5407 -494.4706 0.0000 20228.7953 4451.3780 34207.9364 304.8912 29756.5584 34246.0749 302.1563 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 2942.3416 3426.0628 3314.7214 355.1081 -37.2464 -530.5230 0.0000 20288.3729 4418.9143 34177.7517 302.6676 29758.8374 34218.7485 304.5490 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 2978.3367 3450.8565 3269.5392 328.5246 -38.0789 -548.9234 0.0000 20295.6201 4422.0220 34157.8969 302.8805 29735.8749 34201.5858 301.0633 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 2918.6191 3444.4081 3321.4223 348.3482 -38.0625 -575.9447 0.0000 20273.4726 4373.7472 34066.0104 299.5739 29692.2631 34109.0639 300.3559 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: 1557.87, 0.0137112/step Wall: 1567.52, 0.0137944/step, 0.34486 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 2945.5531 3456.3304 3269.5739 344.3626 -37.2246 -520.6744 0.0000 20290.7584 4351.8598 34100.5392 298.0748 29748.6794 34140.7041 299.4622 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 2978.8343 3470.3107 3308.6890 337.3760 -37.4368 -539.1903 0.0000 20273.3081 4295.7899 34087.6809 294.2344 29791.8909 34126.8192 298.9605 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 2978.1476 3402.6725 3269.3858 345.5397 -37.0904 -567.9626 0.0000 20234.5185 4357.8439 33983.0549 298.4847 29625.2110 34026.3846 298.0055 LDB: ============= START OF LOAD BALANCING ============== 1571.82 LDB: ============== END OF LOAD BALANCING =============== 1571.82 LDB: =============== DONE WITH MIGRATION ================ 1571.82 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 2947.7160 3458.7021 3291.3794 335.1570 -39.0673 -597.0102 0.0000 20286.4833 4308.4909 33991.8511 295.1043 29683.3602 34030.5499 296.2620 LDB: ============= START OF LOAD BALANCING ============== 1573.24 LDB: ============== END OF LOAD BALANCING =============== 1573.24 LDB: =============== DONE WITH MIGRATION ================ 1573.24 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 2959.2819 3373.7580 3284.2818 347.1863 -38.5750 -543.9435 0.0000 20279.9496 4386.8989 34048.8379 300.4747 29661.9390 34089.6252 296.5264 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 2958.9473 3433.6541 3291.9045 359.7833 -37.0523 -550.9837 0.0000 20276.0578 4346.0911 34078.4022 297.6797 29732.3111 34116.1953 297.8801 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 2878.2209 3485.1835 3244.2142 338.5315 -37.1806 -551.8269 0.0000 20298.1429 4430.3292 34085.6147 303.4494 29655.2855 34130.4728 300.0529 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 3006.7480 3460.9285 3267.2262 343.4767 -37.1698 -533.2942 0.0000 20245.0145 4348.3817 34101.3115 297.8366 29752.9299 34141.6841 298.6357 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 2966.4218 3420.2505 3287.4959 347.5539 -39.0482 -499.0644 0.0000 20250.2751 4371.5176 34105.4023 299.4212 29733.8847 34145.8018 299.7789 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 3032.4267 3405.0621 3230.9784 361.1822 -39.4343 -516.5669 0.0000 20259.4481 4370.2813 34103.3776 299.3365 29733.0963 34146.2937 299.3686 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: 1571.64, 0.0137735/step Wall: 1581.38, 0.0138609/step, 0.342673 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 2905.4992 3403.6465 3280.9325 329.9824 -38.2336 -499.2150 0.0000 20285.2451 4370.8614 34038.7186 299.3763 29667.8572 34079.9978 298.6735 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 2975.8003 3440.5671 3275.4004 359.2799 -37.5160 -551.0262 0.0000 20254.5728 4428.1720 34145.2503 303.3017 29717.0783 34185.0653 300.2944 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 2886.8065 3462.8342 3308.0879 357.7041 -38.3063 -531.8432 0.0000 20275.1337 4362.9556 34083.3724 298.8348 29720.4168 34120.5991 300.3204 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 2993.2235 3375.9556 3300.0337 354.4643 -38.4558 -521.5740 0.0000 20277.2574 4324.2944 34065.1990 296.1867 29740.9047 34106.8368 298.7257 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 2951.4442 3470.8967 3269.5056 339.5200 -39.3740 -535.1548 0.0000 20276.4003 4364.5310 34097.7691 298.9427 29733.2381 34134.5943 299.3673 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 3004.5763 3451.9253 3294.2081 359.7435 -38.0941 -575.1504 0.0000 20293.5486 4376.2535 34167.0107 299.7456 29790.7572 34209.2076 299.6100 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 3026.1657 3447.8849 3270.6313 354.8318 -37.6130 -560.6866 0.0000 20281.9205 4364.7896 34147.9243 298.9604 29783.1347 34184.2951 301.0977 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 2968.4248 3458.8294 3297.4716 338.5695 -38.1936 -580.0219 0.0000 20259.5888 4483.8716 34188.5401 307.1168 29704.6686 34234.9194 302.8222 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 2958.3229 3456.2592 3274.2704 345.1787 -37.5206 -497.9886 0.0000 20287.4433 4403.9653 34189.9305 301.6437 29785.9652 34234.2164 301.9647 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 2910.6657 3465.0172 3265.7699 339.8236 -37.8551 -501.5665 0.0000 20317.6056 4432.6072 34192.0674 303.6055 29759.4603 34231.3272 303.1079 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: 1585.12, 0.013482/step Wall: 1594.94, 0.013566/step, 0.331614 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 2962.1689 3479.4566 3298.2708 346.3374 -37.5582 -540.4781 0.0000 20284.6263 4412.7398 34205.5636 302.2447 29792.8238 34247.8363 303.1790 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 2925.6126 3464.6280 3315.9651 330.6569 -40.3229 -517.0155 0.0000 20280.2677 4326.5237 34086.3156 296.3394 29759.7919 34128.3911 300.5487 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 2931.5946 3465.3738 3318.4564 351.2022 -39.7548 -541.3177 0.0000 20271.5409 4383.0348 34140.1302 300.2101 29757.0954 34173.3688 301.7385 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 2976.8513 3538.9645 3300.9514 348.2001 -40.6612 -579.3068 0.0000 20265.1053 4354.1475 34164.2522 298.2315 29810.1047 34206.6638 301.0748 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 2967.3059 3452.1721 3281.1874 358.1295 -39.0290 -528.8621 0.0000 20248.6788 4415.6366 34155.2190 302.4431 29739.5824 34195.4502 302.3196 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 2929.5244 3566.8431 3275.5776 355.4300 -38.8235 -547.5899 0.0000 20285.8293 4346.9778 34173.7687 297.7404 29826.7910 34213.2101 300.7035 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 2913.0520 3429.8148 3316.1519 352.7296 -38.5364 -581.4686 0.0000 20296.1283 4408.4963 34096.3680 301.9540 29687.8716 34141.2704 301.5476 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 2944.9120 3446.4532 3271.1323 339.7894 -38.0536 -555.4443 0.0000 20304.1986 4314.5781 34027.5657 295.5212 29712.9876 34066.8335 298.2273 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 2966.9741 3467.1647 3299.4048 355.2457 -38.5606 -587.3044 0.0000 20251.3113 4352.5130 34066.7486 298.1195 29714.2356 34111.2076 297.8498 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 2891.7809 3458.8169 3289.0642 340.9470 -37.8189 -485.5626 0.0000 20220.8011 4402.0449 34080.0736 301.5122 29678.0286 34118.7567 298.9765 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: 1598.81, 0.0136857/step Wall: 1608.71, 0.0137701/step, 0.332777 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 2926.6621 3470.7655 3292.0413 322.8803 -37.9092 -558.0241 0.0000 20295.9683 4387.4600 34099.8441 300.5132 29712.3841 34145.5293 298.8373 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 2931.8643 3476.3144 3288.5725 334.5846 -38.9364 -543.0056 0.0000 20318.3888 4323.9967 34091.7793 296.1663 29767.7826 34127.7904 300.1017 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 2881.2806 3522.8375 3260.8003 337.0707 -39.2145 -479.8304 0.0000 20237.9985 4442.8549 34163.7975 304.3074 29720.9427 34203.9615 301.3008 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 2954.5323 3462.5477 3292.6735 370.2565 -37.8229 -532.1146 0.0000 20237.9338 4367.2846 34115.2909 299.1313 29748.0063 34153.0554 301.0111 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 2895.1721 3479.4850 3283.7467 337.6583 -38.0665 -514.9568 0.0000 20305.9018 4311.0130 34059.9536 295.2770 29748.9406 34093.3989 299.1117 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 2930.6514 3406.4241 3308.0475 336.3057 -38.3919 -524.5383 0.0000 20270.5807 4307.1870 33996.2663 295.0150 29689.0793 34037.5863 296.5132 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 2829.5650 3424.2758 3259.4092 324.6331 -38.5176 -491.8681 0.0000 20298.2348 4384.7820 33990.5142 300.3298 29605.7322 34029.0390 295.0777 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 2917.4218 3387.3083 3266.9843 369.3750 -38.4938 -511.5444 0.0000 20262.4953 4314.3726 33967.9192 295.5071 29653.5466 34002.3114 295.5174 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 2928.8719 3472.0116 3284.2317 361.9818 -38.6198 -528.6796 0.0000 20260.4656 4344.7045 34084.9676 297.5847 29740.2631 34125.4018 297.2096 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 2891.0848 3492.6277 3288.4360 362.0118 -37.9228 -561.3088 0.0000 20273.3339 4425.5940 34133.8566 303.1251 29708.2626 34178.5674 300.0361 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: 1613.2, 0.0143881/step Wall: 1623.19, 0.0144793/step, 0.345894 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 2918.7699 3433.8222 3269.5122 351.8542 -39.0977 -524.9872 0.0000 20316.5739 4413.3010 34139.7485 302.2831 29726.4475 34181.3850 301.0770 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 2963.5271 3410.4522 3268.0374 346.6476 -37.6384 -512.1729 0.0000 20318.9161 4291.8875 34049.6566 293.9671 29757.7690 34086.5501 299.4791 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 2912.3084 3453.6567 3304.3088 341.7580 -37.6550 -524.5410 0.0000 20267.6574 4365.8463 34083.3395 299.0328 29717.4932 34118.7720 298.5165 LDB: ============= START OF LOAD BALANCING ============== 1628.05 LDB: ============== END OF LOAD BALANCING =============== 1628.06 LDB: =============== DONE WITH MIGRATION ================ 1628.06 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 2955.1188 3460.3454 3289.6261 344.9557 -38.1154 -536.3071 0.0000 20241.5123 4313.9320 34031.0677 295.4770 29717.1357 34070.3654 298.6158 LDB: ============= START OF LOAD BALANCING ============== 1629.64 LDB: ============== END OF LOAD BALANCING =============== 1629.64 LDB: =============== DONE WITH MIGRATION ================ 1629.64 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 2875.5423 3347.3912 3281.9455 351.0650 -39.1489 -510.6885 0.0000 20282.2623 4385.3830 33973.7519 300.3709 29588.3689 34016.4949 297.1211 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 2916.9694 3421.2641 3245.7168 341.3221 -40.0310 -559.3987 0.0000 20323.5590 4320.4488 33969.8504 295.9233 29649.4016 34005.8391 295.8867 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 2940.4546 3458.0807 3287.9041 336.6271 -37.5085 -548.6650 0.0000 20276.2979 4326.2420 34039.4329 296.3201 29713.1909 34080.8831 296.1599 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 2886.7272 3487.0538 3283.5531 350.8210 -37.8807 -545.1336 0.0000 20260.4128 4435.7636 34121.3173 303.8217 29685.5537 34165.6862 299.6996 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 2907.5886 3486.0328 3314.9630 331.9539 -37.4724 -566.9096 0.0000 20323.3018 4357.5073 34116.9654 298.4616 29759.4581 34155.4321 300.3566 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 2934.9162 3498.4728 3341.3230 335.8702 -37.8367 -560.6087 0.0000 20292.1192 4373.5384 34177.7944 299.5596 29804.2560 34217.4890 302.1479 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: 1629.34, 0.0161444/step Wall: 1639.44, 0.0162485/step, 0.383646 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 2955.3530 3379.2508 3329.1419 341.8561 -35.7890 -513.4386 0.0000 20247.5717 4444.6176 34148.5635 304.4281 29703.9459 34190.1644 300.8062 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 2997.3464 3562.1700 3294.5241 343.5271 -40.1038 -594.4314 0.0000 20220.3124 4297.0826 34080.4273 294.3229 29783.3447 34118.3905 300.0283 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 2943.6585 3391.2792 3302.3794 350.0161 -39.4425 -524.0324 0.0000 20269.8482 4280.9771 33974.6835 293.2198 29693.7064 34013.5560 296.3971 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 2928.0955 3370.8908 3284.3841 368.0538 -39.4683 -505.3059 0.0000 20257.5481 4356.5787 34020.7768 298.3980 29664.1981 34060.6214 295.9428 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 2906.2529 3414.1195 3299.1677 347.8661 -38.4703 -547.6684 0.0000 20258.4421 4379.7321 34019.4416 299.9839 29639.7095 34059.3146 297.2094 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 2978.6554 3413.6450 3298.3794 344.5143 -37.3445 -536.6498 0.0000 20227.5102 4345.4768 34034.1868 297.6376 29688.7100 34078.3112 297.5678 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 2948.0794 3381.0523 3302.8598 341.7554 -37.8555 -505.5427 0.0000 20259.8430 4364.7874 34054.9791 298.9602 29690.1917 34098.2643 297.1579 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 2962.1490 3441.5117 3315.7071 341.2002 -37.7364 -510.2989 0.0000 20233.0137 4333.0836 34078.6299 296.7887 29745.5463 34116.4754 298.2249 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 2939.5705 3413.3354 3294.4374 354.9455 -37.9043 -545.7833 0.0000 20264.4677 4339.2495 34022.3185 297.2111 29683.0690 34061.6460 297.3597 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 2895.1068 3372.7557 3292.7936 350.2555 -38.4256 -512.5379 0.0000 20252.5048 4370.9077 33983.3605 299.3794 29612.4528 34028.2873 296.5282 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: 1644.11, 0.014766/step Wall: 1654.3, 0.0148555/step, 0.346627 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 2943.2365 3427.2710 3289.3904 328.2868 -36.5688 -477.0760 0.0000 20261.8145 4281.7586 34018.1130 293.2733 29736.3544 34054.5164 297.5835 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 2934.4290 3394.2155 3292.3878 333.4581 -36.9904 -578.7766 0.0000 20285.3978 4293.1182 33917.2395 294.0514 29624.1213 33960.6190 294.6069 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 2920.5312 3433.5673 3276.8471 339.0462 -38.7023 -511.5774 0.0000 20224.2881 4277.3129 33921.3131 292.9688 29644.0002 33958.9251 294.5555 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 2925.9826 3403.2117 3276.0313 336.3709 -38.2739 -417.3259 0.0000 20200.2947 4294.3388 33980.6302 294.1350 29686.2915 34018.3336 293.9221 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 2957.6593 3450.5589 3262.1390 322.0254 -38.3582 -503.6412 0.0000 20205.0861 4280.9305 33936.3997 293.2166 29655.4692 33974.3165 295.5471 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 2867.2650 3434.9990 3278.2652 326.9208 -37.3033 -493.4536 0.0000 20243.5111 4308.6041 33928.8083 295.1120 29620.2042 33969.2984 293.1409 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 2873.5103 3454.7437 3281.9566 328.2666 -38.5623 -494.7672 0.0000 20237.1191 4321.7727 33964.0395 296.0140 29642.2668 34007.7116 294.7889 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 2945.9256 3392.7998 3329.3756 349.3225 -37.5308 -477.6166 0.0000 20219.2655 4310.7406 34032.2822 295.2584 29721.5416 34064.8561 294.5905 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 2908.6645 3422.1013 3325.7470 345.1675 -36.5297 -505.1887 0.0000 20253.3340 4338.1265 34051.4224 297.1341 29713.2959 34090.3165 297.9230 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 2913.3890 3448.4109 3297.8520 352.1156 -37.5935 -510.3302 0.0000 20271.6590 4317.6734 34053.1763 295.7332 29735.5029 34090.6248 297.2170 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: 1657.77, 0.0136606/step Wall: 1668.04, 0.0137429/step, 0.31685 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 2937.1253 3468.1065 3334.2304 334.3982 -39.1481 -540.7774 0.0000 20253.2090 4365.7001 34112.8441 299.0228 29747.1439 34155.3551 298.8859 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 2896.2560 3447.7077 3368.1269 334.4039 -38.4516 -515.9198 0.0000 20246.4593 4335.9958 34074.5781 296.9882 29738.5823 34113.7850 298.3730 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 2916.5992 3440.3515 3313.1111 333.0533 -38.7484 -476.6896 0.0000 20222.6237 4327.1828 34037.4837 296.3846 29710.3009 34080.3046 297.9828 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 2918.0839 3442.5965 3369.5655 356.8690 -39.0934 -490.5869 0.0000 20228.8786 4298.8945 34085.2076 294.4470 29786.3132 34124.4088 298.0546 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 2909.4882 3407.9836 3308.4597 347.5836 -39.1084 -495.5031 0.0000 20248.6881 4301.0047 33988.5962 294.5915 29687.5915 34027.5124 296.8447 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 2890.7300 3409.1041 3280.1523 356.6388 -40.0198 -502.1581 0.0000 20245.9618 4292.9739 33933.3830 294.0415 29640.4091 33972.1622 295.0100 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 2927.2841 3411.9511 3312.0669 349.9468 -38.9625 -546.4253 0.0000 20247.1590 4349.9354 34012.9555 297.9430 29663.0201 34055.1014 295.1529 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 2906.7848 3441.0702 3300.5840 325.7872 -39.4193 -498.6233 0.0000 20270.4271 4288.4092 33995.0198 293.7288 29706.6106 34033.6762 296.6721 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 2936.5671 3435.4120 3276.0203 316.0829 -39.2628 -565.8001 0.0000 20267.8810 4392.7814 34019.6819 300.8777 29626.9005 34063.9944 295.8379 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 2934.1181 3474.6832 3274.8834 356.0322 -38.3130 -537.3741 0.0000 20255.5858 4370.4607 34090.0764 299.3488 29719.6156 34129.8466 297.6823 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: 1671.31, 0.0135451/step Wall: 1681.67, 0.0136272/step, 0.310397 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 2980.0674 3444.5090 3281.4079 342.2748 -38.3706 -547.9900 0.0000 20201.0401 4402.7739 34065.7125 301.5621 29662.9386 34109.1863 300.3562 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 2933.4427 3398.0460 3347.9091 340.8505 -38.9895 -463.8908 0.0000 20228.2513 4306.2017 34051.8209 294.9475 29745.6192 34091.9251 298.9458 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 2886.9625 3455.4830 3307.4563 324.2525 -38.9256 -524.9105 0.0000 20252.0344 4347.4381 34009.7908 297.7719 29662.3526 34045.3184 297.8383 LDB: ============= START OF LOAD BALANCING ============== 1685.99 LDB: ============== END OF LOAD BALANCING =============== 1685.99 LDB: =============== DONE WITH MIGRATION ================ 1685.99 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 2922.1164 3383.4854 3276.9190 350.1232 -38.2457 -546.8353 0.0000 20273.1824 4352.1786 33972.9241 298.0966 29620.7455 34019.2934 295.2359 LDB: ============= START OF LOAD BALANCING ============== 1687.35 LDB: ============== END OF LOAD BALANCING =============== 1687.35 LDB: =============== DONE WITH MIGRATION ================ 1687.35 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 2917.1656 3464.1082 3289.3007 336.9869 -38.0714 -544.9647 0.0000 20250.7682 4265.4908 33940.7844 292.1591 29675.2936 33975.9830 295.5956 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 2941.4687 3445.9792 3285.9688 350.3245 -38.4215 -551.8924 0.0000 20222.1389 4355.3004 34010.8666 298.3104 29655.5663 34055.2692 294.5342 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 2874.2359 3459.3998 3309.2218 339.9644 -38.5105 -546.1788 0.0000 20267.4870 4376.0831 34041.7028 299.7339 29665.6197 34084.4988 296.9235 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 2904.4617 3404.3724 3297.1448 340.3464 -38.6467 -509.7165 0.0000 20260.4896 4396.8128 34055.2644 301.1538 29658.4516 34098.0924 298.9085 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 2913.3628 3450.8219 3312.0636 344.3120 -37.8148 -501.4094 0.0000 20271.2069 4309.8379 34062.3810 295.1966 29752.5431 34100.3146 298.4058 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 2952.5100 3471.5539 3302.6611 340.4662 -37.3041 -554.4156 0.0000 20243.7373 4325.3789 34044.5879 296.2610 29719.2090 34082.7553 298.9081 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: 1684.9, 0.0135862/step Wall: 1695.33, 0.0136675/step, 0.307518 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 2958.6883 3477.0249 3307.1351 351.1563 -38.8644 -511.3102 0.0000 20204.2703 4307.5491 34055.6494 295.0398 29748.1003 34097.4341 297.0153 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 2915.6583 3460.3718 3322.6270 360.0795 -39.5562 -588.5364 0.0000 20207.7377 4400.5661 34038.9478 301.4109 29638.3817 34085.8318 297.6629 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 2958.1233 3485.2051 3275.1578 343.5151 -39.2446 -524.1348 0.0000 20240.0846 4314.3803 34053.0869 295.5077 29738.7066 34096.3394 296.9994 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 2887.0078 3481.1987 3331.9609 346.4307 -39.9651 -486.8846 0.0000 20228.4530 4275.0145 34023.2159 292.8114 29748.2014 34062.0794 297.9142 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 2886.5255 3415.3620 3315.2753 350.5924 -37.6294 -489.3234 0.0000 20226.4061 4431.9793 34099.1879 303.5625 29667.2086 34137.0703 298.9237 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 2922.5140 3411.1343 3316.5224 351.1173 -38.4774 -525.2054 0.0000 20233.9575 4418.8877 34090.4503 302.6658 29671.5626 34133.1975 299.7274 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 2933.1509 3434.0904 3314.6710 345.8724 -39.2429 -546.3306 0.0000 20257.9091 4344.2026 34044.3230 297.5503 29700.1204 34083.6332 297.9476 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 2890.2142 3414.4041 3314.8606 343.1577 -37.6162 -506.9295 0.0000 20245.2670 4362.7309 34026.0888 298.8194 29663.3579 34064.9830 298.0679 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 2900.7013 3477.6021 3301.1456 329.1530 -37.0740 -577.4873 0.0000 20267.0454 4343.6651 34004.7511 297.5135 29661.0861 34043.9212 296.6847 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 2968.2606 3433.8039 3290.0645 349.5959 -38.4701 -503.7687 0.0000 20254.2143 4279.7473 34033.4478 293.1355 29753.7005 34066.5372 296.7799 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: 1698.62, 0.0137203/step Wall: 1709.14, 0.0138048/step, 0.306774 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 2904.6484 3410.9128 3353.1498 363.4831 -38.4560 -480.1343 0.0000 20264.8578 4323.9805 34102.4421 296.1652 29778.4616 34137.9977 298.7861 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 2966.0059 3473.0543 3311.8352 324.8298 -38.2355 -587.6175 0.0000 20275.7531 4359.1968 34084.8222 298.5773 29725.6253 34128.5056 298.4560 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 2967.5272 3489.7097 3326.7829 341.5514 -38.8642 -547.2999 0.0000 20253.6582 4347.9532 34141.0186 297.8072 29793.0653 34177.8056 301.3361 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 2949.5146 3521.7325 3302.9902 354.3835 -39.5386 -565.8633 0.0000 20267.6291 4327.6933 34118.5413 296.4195 29790.8481 34160.2147 298.9108 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 2942.1725 3464.3113 3297.5441 345.6634 -39.3863 -559.2435 0.0000 20218.1907 4371.6766 34040.9288 299.4321 29669.2522 34079.7981 298.8923 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 2975.9896 3440.6780 3341.0013 356.6003 -39.2301 -510.9111 0.0000 20238.4387 4320.2732 34122.8399 295.9113 29802.5667 34164.7185 299.9473 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 2909.6682 3480.7757 3308.0899 337.3883 -38.8391 -560.1503 0.0000 20281.3114 4439.4293 34157.6735 304.0727 29718.2442 34195.8130 300.1050 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 2919.3335 3419.1428 3262.0449 337.9567 -38.9602 -561.4740 0.0000 20293.2043 4369.4513 34000.6992 299.2797 29631.2479 34043.5229 298.9058 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 2881.2622 3492.1314 3263.8531 338.7572 -39.4575 -530.4803 0.0000 20278.3053 4319.2976 34003.6690 295.8445 29684.3713 34042.6114 296.9981 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 2931.9472 3442.8303 3308.8046 342.1704 -38.1573 -555.4376 0.0000 20256.2253 4350.3235 34038.7064 297.9696 29688.3829 34080.8169 296.1002 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: 1714.35, 0.0157357/step Wall: 1724.98, 0.0158388/step, 0.347574 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 2921.3477 3424.4507 3320.5804 334.0924 -37.4443 -465.7079 0.0000 20270.7310 4310.7169 34078.7669 295.2568 29768.0500 34113.3337 296.5840 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 2941.6518 3379.4304 3296.8919 333.1895 -38.7754 -473.3465 0.0000 20232.5548 4360.1234 34031.7199 298.6408 29671.5965 34068.7288 298.3423 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 2949.5729 3421.1758 3315.0877 337.3472 -38.4004 -548.5370 0.0000 20283.0663 4388.1163 34107.4288 300.5581 29719.3125 34146.4336 298.6758 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 2950.7325 3459.8291 3299.8818 332.9343 -38.7909 -540.3917 0.0000 20304.3936 4321.3668 34089.9555 295.9862 29768.5887 34133.0431 298.1478 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 2950.8399 3475.2428 3302.9896 325.5071 -38.0756 -563.2197 0.0000 20274.6212 4378.5671 34106.4724 299.9041 29727.9052 34149.0228 300.3828 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 2894.4027 3465.1680 3285.6640 317.6516 -38.4570 -452.2557 0.0000 20250.7863 4406.1790 34129.1389 301.7953 29722.9599 34165.8799 299.5850 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 2907.1998 3412.3863 3273.6103 342.4826 -38.1487 -473.6254 0.0000 20278.7324 4342.5810 34045.2183 297.4393 29702.6372 34084.6894 299.7818 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 2924.9481 3451.8288 3354.7108 333.3728 -38.9370 -549.3003 0.0000 20249.9686 4356.9313 34083.5232 298.4222 29726.5919 34131.0980 299.6599 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 2952.8083 3398.8470 3306.8401 362.5929 -35.9922 -566.9070 0.0000 20269.0031 4346.5776 34033.7698 297.7130 29687.1922 34075.2116 297.9400 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 2878.8542 3450.8428 3323.9634 345.2418 -36.9704 -523.6348 0.0000 20238.4931 4435.8312 34112.6213 303.8263 29676.7902 34147.6750 298.9834 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: 1730.22, 0.0158628/step Wall: 1740.94, 0.0159662/step, 0.345935 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 2911.0513 3452.9997 3317.2428 340.0691 -37.8110 -480.8453 0.0000 20270.1516 4360.9224 34133.7805 298.6955 29772.8581 34171.1853 300.3637 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 2899.4706 3396.7962 3331.6322 358.2736 -38.1382 -546.8869 0.0000 20260.0458 4416.6228 34077.8162 302.5106 29661.1934 34117.2037 299.5770 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 2893.3586 3386.4232 3324.9519 359.2558 -38.6542 -496.7126 0.0000 20233.5880 4410.7825 34072.9933 302.1106 29662.2107 34116.7141 299.9944 LDB: ============= START OF LOAD BALANCING ============== 1745.14 LDB: ============== END OF LOAD BALANCING =============== 1745.14 LDB: =============== DONE WITH MIGRATION ================ 1745.14 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 2911.1885 3510.6437 3321.6298 347.5882 -38.3431 -558.2952 0.0000 20213.6084 4314.9726 34022.9928 295.5482 29708.0202 34060.1584 297.4102 LDB: ============= START OF LOAD BALANCING ============== 1746.51 LDB: ============== END OF LOAD BALANCING =============== 1746.51 LDB: =============== DONE WITH MIGRATION ================ 1746.51 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 2927.5800 3449.0831 3305.9493 354.6803 -38.7829 -537.2335 0.0000 20226.0980 4365.0379 34052.4122 298.9774 29687.3743 34092.5223 297.6933 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 2910.8424 3402.0266 3298.6040 363.6366 -39.4160 -494.9825 0.0000 20287.5182 4344.0061 34072.2355 297.5369 29728.2294 34112.7846 299.6303 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 2971.2867 3460.5516 3360.1687 346.6283 -39.3527 -549.3366 0.0000 20308.6459 4306.6066 34165.1983 294.9752 29858.5918 34201.9918 300.6184 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 2902.8831 3433.2080 3329.1538 337.6300 -38.7317 -504.0071 0.0000 20264.5713 4384.0619 34108.7693 300.2804 29724.7074 34143.3435 300.5839 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 2980.1090 3433.7735 3300.6728 345.8809 -38.6291 -594.0072 0.0000 20244.9624 4393.1426 34065.9049 300.9024 29672.7623 34107.6240 299.8382 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 2905.6849 3431.2364 3307.1638 357.1858 -37.7628 -465.0979 0.0000 20222.1068 4333.3486 34053.8657 296.8069 29720.5171 34091.9117 298.9131 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: 1743.81, 0.0135894/step Wall: 1754.62, 0.0136708/step, 0.292402 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 2915.8693 3399.7280 3295.9593 352.2343 -36.9461 -500.2611 0.0000 20265.5553 4387.2191 34079.3581 300.4967 29692.1391 34116.7090 298.5025 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 2873.0596 3422.8644 3304.2503 350.1447 -37.4878 -466.9897 0.0000 20247.9915 4332.2807 34026.1137 296.7337 29693.8330 34061.5970 298.5441 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 2996.4753 3378.3126 3319.6885 327.6800 -37.8266 -591.3259 0.0000 20299.9174 4358.6030 34051.5244 298.5367 29692.9214 34091.1731 297.2124 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 2930.2048 3449.9253 3327.9615 323.8448 -38.5196 -523.7118 0.0000 20252.9884 4375.5903 34098.2836 299.7002 29722.6933 34136.6184 298.0925 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 2892.4709 3464.4310 3302.5292 341.1406 -38.2823 -533.1034 0.0000 20271.9743 4353.6426 34054.8030 298.1969 29701.1603 34093.7036 297.9321 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 2890.5748 3461.3719 3359.6952 347.8402 -36.9493 -525.5760 0.0000 20260.7423 4296.7505 34054.4494 294.3001 29757.6990 34088.0178 298.8753 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 2910.4474 3448.2576 3337.0889 354.8192 -37.4834 -583.6094 0.0000 20278.5145 4321.9410 34029.9758 296.0255 29708.0348 34070.1496 297.0915 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 2956.0278 3414.7135 3297.8638 338.1398 -38.5287 -560.9930 0.0000 20282.4054 4364.5592 34054.1879 298.9446 29689.6287 34099.1124 298.2166 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 2895.1839 3496.4537 3297.3289 347.7453 -37.7371 -510.6215 0.0000 20235.2605 4431.8650 34155.4786 303.5546 29723.6136 34196.7425 299.2013 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 2850.0072 3488.2432 3283.0789 348.4484 -37.9585 -473.3390 0.0000 20263.1781 4400.1142 34121.7726 301.3799 29721.6584 34159.5466 300.8292 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: 1757.32, 0.0135141/step Wall: 1768.21, 0.0135971/step, 0.28705 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 2907.0357 3472.3145 3278.1650 333.1087 -37.9825 -496.1835 0.0000 20252.2914 4417.5938 34126.3431 302.5772 29708.7492 34163.3241 300.7428 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 2910.4123 3518.2194 3323.6514 348.7457 -38.3781 -595.7196 0.0000 20244.4973 4318.1345 34029.5629 295.7648 29711.4284 34073.3128 300.1778 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 2997.0628 3474.4244 3274.6411 320.4784 -39.3519 -577.5456 0.0000 20277.9222 4264.6442 33992.2757 292.1011 29727.6314 34034.1912 296.9013 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 2948.4127 3498.6404 3280.5132 328.4005 -38.3244 -587.0298 0.0000 20312.9210 4295.1741 34038.7076 294.1922 29743.5335 34073.9066 296.4582 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 2887.4993 3480.3158 3291.5654 340.9889 -38.8232 -503.6970 0.0000 20236.0291 4308.9402 34002.8183 295.1351 29693.8782 34042.1176 297.2344 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 2887.9120 3517.0618 3257.5551 369.0199 -38.8188 -563.2832 0.0000 20255.0967 4342.5019 34027.0455 297.4338 29684.5436 34069.3038 296.2117 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 2850.3490 3490.2533 3267.4741 356.6872 -37.6551 -563.7898 0.0000 20267.6497 4408.4331 34039.4015 301.9497 29630.9684 34084.3732 296.7263 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 2954.6996 3370.9126 3304.2241 340.2084 -37.3769 -560.6831 0.0000 20287.7521 4304.0907 33963.8274 294.8029 29659.7368 34003.1043 295.8355 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 2852.7050 3496.8974 3314.1395 346.2371 -37.4524 -468.6024 0.0000 20236.4608 4214.7816 33955.1666 288.6858 29740.3849 33990.7863 294.1181 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 2984.8183 3447.5220 3237.9448 346.5750 -38.8347 -517.1507 0.0000 20230.0011 4313.2568 34004.1325 295.4307 29690.8757 34042.1989 296.3648 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: 1770.98, 0.0136551/step Wall: 1781.95, 0.0137385/step, 0.286219 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 2912.0978 3484.8440 3272.5836 329.0788 -40.2131 -486.5760 0.0000 20266.2788 4237.8999 33975.9938 290.2693 29738.0939 34011.0874 297.6694 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 2893.3249 3490.8226 3277.8555 346.3483 -38.9083 -557.8767 0.0000 20259.7319 4332.7201 34004.0184 296.7638 29671.2982 34041.1954 297.2591 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 2958.4241 3454.7537 3253.7551 334.7850 -39.5611 -542.3450 0.0000 20234.3014 4261.7341 33915.8471 291.9017 29654.1130 33958.8789 295.4033 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 2897.5487 3400.0961 3301.3273 336.7892 -38.4594 -537.3340 0.0000 20237.5696 4403.6258 34001.1634 301.6204 29597.5376 34043.0780 295.7944 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 2873.1938 3365.5699 3319.5682 352.6420 -39.4955 -499.9829 0.0000 20221.0196 4384.0666 33976.5817 300.2808 29592.5151 34015.7929 294.6754 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 2972.2540 3453.9627 3290.9556 343.2733 -37.9545 -571.9367 0.0000 20242.7006 4223.8425 33917.0975 289.3064 29693.2550 33954.2847 293.6504 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 2914.6252 3426.0553 3285.1310 367.6702 -39.0419 -521.3143 0.0000 20245.5336 4289.6599 33968.3191 293.8145 29678.6591 34009.8642 294.8495 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 2917.2523 3422.2750 3281.0750 354.8761 -38.5322 -498.5923 0.0000 20293.6572 4205.3988 33937.4100 288.0431 29732.0112 33968.0543 294.1885 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 2938.1716 3395.0757 3294.8155 344.6407 -38.0960 -451.7732 0.0000 20223.8397 4259.8498 33966.5238 291.7727 29706.6740 34002.2197 295.1285 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 2918.2223 3396.4716 3312.5351 357.8087 -38.6585 -514.3689 0.0000 20204.6369 4332.7885 33969.4358 296.7685 29636.6473 34010.4155 296.2297 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: 1784.86, 0.0138807/step Wall: 1795.92, 0.0139668/step, 0.287095 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 2962.3698 3448.8733 3268.4938 352.9494 -39.5106 -573.2250 0.0000 20230.0219 4371.0126 34020.9854 299.3866 29649.9728 34062.0816 294.9330 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 2866.9192 3475.4825 3261.7064 357.4477 -39.4400 -445.4960 0.0000 20242.1266 4322.8408 34041.5872 296.0872 29718.7464 34079.1041 297.7366 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 2957.5934 3430.4050 3240.6041 362.2202 -40.0129 -553.5345 0.0000 20295.2398 4286.9784 33979.4935 293.6308 29692.5151 34024.6676 296.2458 LDB: ============= START OF LOAD BALANCING ============== 1800.29 LDB: ============== END OF LOAD BALANCING =============== 1800.29 LDB: =============== DONE WITH MIGRATION ================ 1800.29 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 2968.0088 3468.7978 3261.2003 341.0821 -37.7298 -588.6235 0.0000 20260.7632 4374.8562 34048.3551 299.6499 29673.4989 34086.7488 297.0906 LDB: ============= START OF LOAD BALANCING ============== 1801.74 LDB: ============== END OF LOAD BALANCING =============== 1801.74 LDB: =============== DONE WITH MIGRATION ================ 1801.74 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 2970.2108 3407.3522 3329.2234 346.5207 -40.2896 -547.7633 0.0000 20224.4053 4431.9336 34121.5931 303.5593 29689.6595 34167.9189 299.3863 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 2923.5374 3546.2043 3323.5793 356.7800 -41.0351 -533.5614 0.0000 20252.1026 4353.9678 34181.5751 298.2192 29827.6072 34221.3809 301.4334 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 2931.0671 3477.9772 3321.0918 332.5443 -39.1190 -522.0719 0.0000 20254.3219 4409.3348 34165.1462 302.0115 29755.8114 34204.8992 301.9955 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 2975.5311 3539.0351 3301.7882 348.0406 -39.2421 -540.2850 0.0000 20226.6143 4371.3777 34182.8599 299.4116 29811.4822 34221.4401 301.6550 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 2949.7236 3446.3198 3332.3309 332.0915 -38.4582 -552.4701 0.0000 20210.8971 4443.2947 34123.7292 304.3375 29680.4346 34167.1381 301.2105 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 2921.0938 3485.0617 3312.4855 343.0323 -38.8058 -518.2672 0.0000 20200.8824 4374.9178 34080.4005 299.6541 29705.4826 34124.8961 300.2266 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: 1798.9, 0.0140388/step Wall: 1810.04, 0.0141239/step, 0.286402 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 2891.9370 3485.6881 3302.4502 359.0675 -39.4116 -491.8628 0.0000 20204.8454 4385.3000 34098.0138 300.3652 29712.7138 34136.6085 300.4443 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 2919.6740 3523.8055 3322.9809 340.3962 -38.3139 -503.7687 0.0000 20237.1920 4375.2854 34177.2513 299.6793 29801.9659 34212.6492 301.2876 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 2969.7973 3467.5443 3291.7873 355.0900 -39.6006 -527.6125 0.0000 20240.7300 4387.5503 34145.2861 300.5194 29757.7357 34190.0303 301.3266 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 2923.3335 3426.1811 3325.3368 344.6042 -38.8755 -468.1346 0.0000 20252.8207 4367.6933 34132.9595 299.1593 29765.2662 34168.9335 302.7988 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 2889.8060 3468.8457 3316.1252 342.7910 -39.1918 -509.8789 0.0000 20264.6731 4397.8148 34130.9852 301.2224 29733.1704 34173.3034 299.1316 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 2961.4841 3397.2932 3315.1725 351.2665 -39.2260 -561.3669 0.0000 20232.5939 4444.1290 34101.3464 304.3946 29657.2173 34146.6782 300.0441 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 2953.3717 3461.3904 3307.4701 342.8294 -37.9068 -517.9243 0.0000 20221.7021 4286.8247 34017.7573 293.6203 29730.9326 34058.2488 297.7534 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 2945.9403 3402.8538 3292.0030 343.9009 -40.2822 -532.2071 0.0000 20239.7533 4288.0164 33939.9785 293.7019 29651.9621 33978.7638 296.5317 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 2921.1772 3427.5508 3305.2940 342.4055 -39.6278 -562.8954 0.0000 20238.4747 4275.4453 33907.8241 292.8409 29632.3788 33947.4072 293.2135 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 2933.0834 3479.2010 3290.2613 362.3502 -39.6182 -557.3483 0.0000 20243.6036 4279.4600 33990.9929 293.1159 29711.5330 34029.3929 294.7512 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: 1812.72, 0.0138224/step Wall: 1823.95, 0.013908/step, 0.27816 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 2942.0936 3455.7274 3285.4577 329.2738 -38.7075 -489.0455 0.0000 20203.2432 4306.9228 33994.9656 294.9969 29688.0428 34030.5300 296.5378 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 2928.0689 3505.5345 3291.1722 339.7545 -39.8927 -499.7952 0.0000 20231.7564 4297.9136 34054.5121 294.3798 29756.5985 34099.8076 297.0186 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 2911.8972 3461.3817 3287.5823 353.7005 -39.0900 -528.5267 0.0000 20242.4253 4361.4138 34050.7841 298.7292 29689.3702 34090.7455 297.9901 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 2910.6740 3438.2907 3276.8903 331.0885 -39.6372 -505.5767 0.0000 20246.5845 4386.9262 34045.2403 300.4766 29658.3141 34084.8169 298.8513 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 2940.4923 3416.9743 3305.3986 338.8328 -39.3294 -525.4064 0.0000 20236.6123 4364.7909 34038.3655 298.9605 29673.5745 34084.5332 297.7333 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 2912.5151 3458.9718 3315.4131 353.3404 -40.2562 -536.0818 0.0000 20197.3133 4371.5081 34032.7238 299.4206 29661.2157 34076.7152 297.8681 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 2941.4647 3397.2615 3292.0211 346.2006 -39.3862 -532.8532 0.0000 20253.2727 4391.9283 34049.9096 300.8192 29657.9813 34088.6167 298.3644 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 2931.1254 3432.2043 3325.2919 344.6757 -38.9172 -520.6921 0.0000 20293.9380 4267.9870 34035.6130 292.3300 29767.6260 34069.6891 297.3282 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 2928.6505 3406.6243 3296.0311 363.7078 -38.8542 -517.2999 0.0000 20250.8886 4370.8119 34060.5601 299.3729 29689.7482 34099.6150 297.0956 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 2987.8760 3412.2356 3299.1988 339.0684 -38.3029 -536.6311 0.0000 20255.9781 4391.4107 34110.8335 300.7838 29719.4228 34151.4878 301.7559 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: 1826.45, 0.0137271/step Wall: 1837.76, 0.01381/step, 0.272364 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 3000.5267 3484.8957 3314.2137 368.8003 -37.5287 -547.6283 0.0000 20252.3931 4349.0960 34184.7685 297.8855 29835.6724 34216.7774 300.4029 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 2938.4562 3488.7703 3331.3629 346.3483 -39.3771 -501.4596 0.0000 20228.4692 4323.4261 34115.9962 296.1273 29792.5702 34159.3482 301.4012 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 2921.6304 3489.6346 3307.7443 335.7635 -38.4856 -517.4856 0.0000 20245.6775 4321.9785 34066.4575 296.0281 29744.4790 34103.6658 299.9239 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 2974.2205 3413.0882 3337.3591 352.1901 -37.7716 -526.9968 0.0000 20246.6605 4363.1504 34121.9003 298.8481 29758.7499 34159.5368 299.8731 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 2919.0462 3453.3087 3323.6021 347.2256 -38.3163 -542.6369 0.0000 20292.9326 4338.6402 34093.8023 297.1693 29755.1621 34135.0260 298.6943 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 2931.2461 3432.1813 3289.2420 363.5728 -39.6433 -538.2706 0.0000 20287.9779 4358.5192 34084.8253 298.5309 29726.3061 34125.5860 299.4819 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 2884.8010 3443.6386 3254.5382 363.8217 -39.8979 -507.2956 0.0000 20300.8166 4314.2364 34014.6590 295.4978 29700.4226 34051.6049 297.5664 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 2864.9995 3411.9223 3314.9862 355.9101 -38.6207 -528.4413 0.0000 20252.5285 4404.1332 34037.4179 301.6552 29633.2847 34074.7875 296.8156 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 2830.9525 3461.5378 3319.0629 348.8664 -38.7533 -515.2680 0.0000 20302.4246 4317.7165 34026.5393 295.7362 29708.8228 34069.4761 298.1422 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 2975.7831 3413.3801 3300.2492 341.6969 -38.8535 -589.1524 0.0000 20267.4682 4349.3956 34019.9671 297.9060 29670.5715 34065.9666 297.3353 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: 1839.99, 0.0135441/step Wall: 1851.38, 0.0136247/step, 0.264925 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 2922.5224 3418.5188 3269.5103 340.2425 -39.1157 -575.2969 0.0000 20311.1466 4326.1433 33973.6713 296.3134 29647.5280 34015.4303 296.3222 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 2929.4053 3384.7413 3328.5664 355.9895 -39.4661 -512.0139 0.0000 20264.6805 4303.7338 34015.6367 294.7785 29711.9030 34050.9621 297.5093 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 2973.0984 3372.1139 3301.0359 345.4922 -40.4891 -525.5467 0.0000 20282.6606 4353.9027 34062.2678 298.2147 29708.3651 34101.4486 297.3744 LDB: ============= START OF LOAD BALANCING ============== 1855.5 LDB: ============== END OF LOAD BALANCING =============== 1855.5 LDB: =============== DONE WITH MIGRATION ================ 1855.5 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 2964.8069 3397.4865 3333.6621 349.4612 -38.3086 -535.1218 0.0000 20261.4071 4319.7501 34053.1435 295.8755 29733.3933 34088.7336 298.1285 LDB: ============= START OF LOAD BALANCING ============== 1856.83 LDB: ============== END OF LOAD BALANCING =============== 1856.83 LDB: =============== DONE WITH MIGRATION ================ 1856.83 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 2946.0168 3411.6125 3323.7059 347.7184 -38.1373 -530.9508 0.0000 20251.1194 4348.7391 34059.8240 297.8610 29711.0849 34101.2136 298.0276 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 2866.8373 3454.8264 3322.2621 346.1079 -38.0932 -535.9259 0.0000 20262.0462 4315.8664 33993.9271 295.6095 29678.0607 34034.8392 297.9370 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 2884.1491 3378.1738 3295.1753 341.2939 -38.8246 -500.6884 0.0000 20252.7575 4362.1407 33974.1772 298.7790 29612.0365 34004.6628 295.9564 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 2966.0274 3469.7125 3295.9231 362.3685 -38.9400 -536.6443 0.0000 20240.3406 4314.6733 34073.4611 295.5277 29758.7878 34110.7034 297.9540 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 2873.0206 3418.5849 3349.3640 322.1373 -39.8864 -473.8151 0.0000 20221.8468 4443.0600 34114.3120 304.3214 29671.2520 34153.1344 299.9224 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 2901.7467 3400.1702 3310.5125 345.9643 -39.3229 -499.4357 0.0000 20257.6593 4441.2900 34118.5844 304.2002 29677.2944 34156.6831 300.5756 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: 1853.48, 0.0134956/step Wall: 1864.96, 0.0135763/step, 0.260213 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 2909.8599 3502.1102 3326.7369 356.3910 -39.7644 -526.9242 0.0000 20243.2282 4387.5740 34159.2118 300.5210 29771.6378 34200.6007 300.8836 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 2951.8820 3450.0327 3302.8259 343.3761 -39.1204 -510.1537 0.0000 20229.9443 4450.4272 34179.2141 304.8260 29728.7870 34221.2565 303.2651 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 2949.5743 3468.7861 3270.2573 357.7368 -40.0346 -531.9499 0.0000 20276.6050 4410.7783 34161.7533 302.1103 29750.9750 34199.4427 302.3285 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 2930.2992 3406.7566 3293.0252 369.5004 -40.8979 -555.6008 0.0000 20316.6035 4470.5069 34190.1930 306.2014 29719.6861 34231.9154 302.4745 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 2973.7470 3454.7361 3334.6071 353.3166 -37.9329 -530.2182 0.0000 20228.0217 4396.3913 34172.6688 301.1249 29776.2775 34216.1923 301.9547 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 2830.7984 3439.3816 3297.6322 368.9530 -38.1712 -464.8061 0.0000 20266.5312 4428.5618 34128.8808 303.3284 29700.3190 34166.1263 301.4491 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 2944.6398 3476.3013 3296.7105 342.0071 -39.9555 -470.3650 0.0000 20265.7564 4390.7193 34205.8140 300.7364 29815.0947 34237.7048 301.5799 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 2954.8539 3412.8674 3319.6946 346.5243 -38.1751 -523.1915 0.0000 20239.5195 4471.1374 34183.2305 306.2445 29712.0932 34229.4466 302.8445 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 2930.9684 3473.9537 3316.4907 352.1062 -38.9590 -506.6208 0.0000 20228.0532 4429.5861 34185.5785 303.3985 29755.9924 34224.0827 301.2678 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 2920.5465 3374.0340 3353.8326 359.7269 -40.1294 -487.8172 0.0000 20265.1213 4376.1001 34121.4147 299.7351 29745.3146 34162.4254 302.5374 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: 1867.08, 0.0135987/step Wall: 1878.64, 0.0136804/step, 0.258407 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 2983.3518 3453.6762 3322.1288 349.7249 -39.4841 -533.8278 0.0000 20307.8466 4315.7525 34159.1689 295.6017 29843.4164 34191.9594 300.3930 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 2972.1944 3406.1932 3359.5719 356.7658 -37.7288 -576.3531 0.0000 20258.8584 4411.6326 34151.1344 302.1688 29739.5018 34197.7020 301.3266 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 2939.6917 3421.9972 3339.8473 356.6615 -38.9757 -575.0590 0.0000 20253.7533 4430.1651 34128.0813 303.4382 29697.9163 34171.0536 301.3707 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 2913.1974 3477.5235 3284.5494 357.7328 -37.8440 -487.4193 0.0000 20245.2142 4377.3527 34130.3067 299.8209 29752.9541 34168.6307 300.7311 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 2917.6614 3477.3646 3313.5338 346.0187 -38.3644 -461.1958 0.0000 20187.8115 4395.1584 34137.9880 301.0405 29742.8297 34176.3188 299.4846 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 2909.7576 3419.6065 3339.7349 354.7137 -38.8521 -522.1563 0.0000 20220.8063 4402.0421 34085.6528 301.5120 29683.6107 34127.0991 300.9667 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 2991.7991 3427.5566 3312.2599 347.2948 -39.0382 -578.2348 0.0000 20277.2263 4287.8506 34026.7142 293.6906 29738.8636 34066.8756 297.7980 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 2897.5711 3413.8913 3329.1027 343.8813 -40.5339 -526.1224 0.0000 20291.4553 4324.5762 34033.8216 296.2060 29709.2454 34070.1727 297.9772 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 2939.8107 3426.8382 3304.9378 342.0959 -38.2530 -486.6435 0.0000 20220.8987 4388.9774 34098.6622 300.6171 29709.6848 34141.8704 298.1609 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 2944.5144 3445.5640 3290.8905 352.3787 -38.5752 -565.1699 0.0000 20248.2766 4357.6070 34035.4862 298.4684 29677.8791 34075.8423 299.1088 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: 1880.95, 0.0138702/step Wall: 1892.6, 0.0139562/step, 0.259741 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 2968.9540 3451.7602 3285.6505 337.9644 -38.2580 -462.1683 0.0000 20254.2261 4340.3780 34138.5068 297.2884 29798.1288 34178.3965 298.7486 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 2950.7191 3449.4113 3292.2840 349.7807 -39.6288 -565.9172 0.0000 20285.4685 4361.9101 34084.0277 298.7632 29722.1176 34120.0488 300.6172 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 2967.8228 3457.6548 3264.6483 333.9034 -39.0263 -519.0510 0.0000 20279.7080 4354.0831 34099.7432 298.2271 29745.6601 34144.2745 300.4507 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 2977.2600 3428.9386 3304.3733 344.9487 -37.0254 -515.1749 0.0000 20265.4208 4273.8438 34042.5849 292.7312 29768.7411 34082.0347 297.1850 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 2933.8666 3420.9264 3306.0140 351.3578 -39.0886 -520.7333 0.0000 20246.7015 4383.5364 34082.5809 300.2444 29699.0444 34117.7363 299.5449 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 2923.4307 3437.2802 3291.8848 340.4750 -38.1515 -499.8927 0.0000 20208.0813 4419.4656 34082.5735 302.7054 29663.1078 34119.2292 299.4410 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 2918.9658 3448.2707 3311.4318 344.0101 -40.1773 -557.6590 0.0000 20261.1983 4396.6545 34082.6950 301.1429 29686.0405 34125.1912 298.9942 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 2935.6825 3376.6772 3330.0957 364.8069 -38.3066 -512.3921 0.0000 20233.5769 4341.7650 34031.9056 297.3834 29690.1405 34069.2594 296.8311 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 2961.3712 3482.6803 3299.7332 352.0039 -38.2208 -590.8080 0.0000 20233.7197 4311.1553 34011.6349 295.2868 29700.4796 34047.6753 297.8758 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 2917.3107 3535.1560 3317.3642 335.9104 -38.9749 -544.2077 0.0000 20248.1270 4301.6088 34072.2944 294.6329 29770.6857 34110.7599 298.5240 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: 1894.6, 0.0136446/step Wall: 1906.32, 0.0137262/step, 0.251648 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 2948.1992 3410.6818 3342.0132 352.9571 -38.9970 -567.5280 0.0000 20232.0455 4426.2694 34105.6412 303.1714 29679.3718 34152.0866 299.1402 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 2897.3289 3513.9122 3328.4474 342.6260 -38.0204 -488.7860 0.0000 20190.7980 4376.8723 34123.1783 299.7880 29746.3060 34160.0907 300.4078 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 2900.1012 3418.6167 3311.5698 354.5689 -38.6893 -503.8264 0.0000 20224.6949 4373.4246 34040.4604 299.5518 29667.0358 34084.2454 300.7070 LDB: ============= START OF LOAD BALANCING ============== 1910.63 LDB: ============== END OF LOAD BALANCING =============== 1910.63 LDB: =============== DONE WITH MIGRATION ================ 1910.63 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 2914.3359 3389.7380 3315.1153 340.4851 -38.6865 -467.5008 0.0000 20233.2955 4405.5555 34092.3381 301.7526 29686.7826 34126.8445 299.2287 LDB: ============= START OF LOAD BALANCING ============== 1912.01 LDB: ============== END OF LOAD BALANCING =============== 1912.01 LDB: =============== DONE WITH MIGRATION ================ 1912.01 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 2950.3027 3450.9771 3287.6998 320.9872 -37.1291 -539.0406 0.0000 20259.2504 4386.1219 34079.1694 300.4215 29693.0476 34116.7297 298.9591 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 2923.1798 3446.3275 3306.2148 362.5294 -39.2109 -545.7777 0.0000 20250.7787 4421.6436 34125.6853 302.8545 29704.0417 34165.3490 300.2606 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 2929.9425 3457.8759 3301.2193 365.4829 -39.1945 -536.0886 0.0000 20250.5376 4403.2810 34133.0562 301.5968 29729.7751 34173.0449 301.7558 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 2879.2636 3441.3158 3322.8750 326.5814 -37.8476 -524.2481 0.0000 20271.3315 4394.0455 34073.3172 300.9642 29679.2717 34113.3029 298.7053 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 2882.3160 3482.5047 3327.8152 345.8768 -37.2544 -556.5784 0.0000 20245.5562 4307.6846 33997.9208 295.0491 29690.2361 34035.8149 299.6956 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 2905.4249 3390.6214 3339.9889 344.6509 -39.1743 -541.3366 0.0000 20252.0031 4304.5857 33956.7639 294.8368 29652.1782 33993.2790 296.7468 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: 1908.24, 0.0136396/step Wall: 1920.05, 0.0137212/step, 0.247743 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 2915.2811 3429.6023 3308.7319 346.8460 -36.1248 -516.7624 0.0000 20247.4619 4291.6157 33986.6516 293.9485 29695.0359 34026.1100 294.1788 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 2901.8936 3431.1504 3285.8321 358.0216 -38.4546 -548.9017 0.0000 20259.3359 4371.4970 34020.3744 299.4198 29648.8774 34061.8094 296.5681 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 2913.9651 3496.0077 3285.9008 350.0644 -37.9595 -545.0846 0.0000 20198.6011 4399.6565 34061.1514 301.3486 29661.4950 34106.1409 299.9503 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 2946.9317 3476.5337 3286.8701 346.8229 -37.5097 -529.9818 0.0000 20220.4914 4304.5325 34014.6908 294.8332 29710.1583 34049.4621 298.3374 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 2935.6092 3401.4901 3327.8876 331.6864 -37.0083 -566.2828 0.0000 20292.0800 4279.2011 33964.6633 293.0981 29685.4622 33996.3177 295.5774 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 2946.2531 3373.2453 3285.6726 336.8577 -39.2671 -504.9915 0.0000 20235.2950 4357.5526 33990.6175 298.4647 29633.0650 34023.3217 295.7741 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 2971.6602 3458.3426 3284.0115 360.5458 -39.0568 -560.3086 0.0000 20243.6600 4308.2904 34027.1452 295.0906 29718.8548 34064.5652 296.1634 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 2954.4442 3475.5308 3310.0918 349.8025 -38.7864 -591.3031 0.0000 20258.5252 4301.3480 34019.6530 294.6150 29718.3051 34061.2368 297.3935 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 2929.3413 3381.4047 3306.5824 337.6875 -38.4135 -519.5043 0.0000 20257.4091 4407.9757 34062.4829 301.9184 29654.5072 34102.2183 299.4215 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 2932.0685 3445.9134 3306.4065 346.8496 -37.6212 -463.9231 0.0000 20220.6312 4249.0177 33999.3427 291.0308 29750.3250 34035.4028 298.4962 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: 1921.77, 0.0135368/step Wall: 1933.66, 0.0136184/step, 0.242104 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 2901.3617 3444.1494 3284.2575 350.9167 -37.3197 -562.0582 0.0000 20264.8863 4289.9540 33936.1478 293.8346 29646.1938 33976.8974 296.6761 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 2914.3761 3467.9912 3335.6279 338.9912 -37.6092 -535.7149 0.0000 20218.3861 4312.7590 34014.8073 295.3966 29702.0483 34057.7329 295.9197 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 2889.5270 3411.2496 3276.5971 349.6207 -38.0578 -496.4235 0.0000 20239.4359 4266.9768 33898.9258 292.2608 29631.9490 33944.1422 294.5561 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 2948.9655 3425.7394 3328.3667 330.0870 -38.4754 -569.4226 0.0000 20201.8507 4309.6546 33936.7659 295.1840 29627.1113 33980.5849 294.0777 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 2932.5382 3384.6662 3282.5102 367.0983 -36.8310 -552.1414 0.0000 20233.8748 4290.2941 33902.0095 293.8579 29611.7154 33935.0702 294.5439 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 2885.3057 3396.8709 3284.6578 346.7760 -37.9281 -591.5834 0.0000 20263.7841 4322.4568 33870.3399 296.0609 29547.8831 33913.8213 293.9935 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 2892.9744 3453.6324 3276.9530 328.7299 -37.2803 -526.0821 0.0000 20251.5176 4264.4805 33904.9255 292.0899 29640.4450 33942.7968 293.2768 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 2914.6052 3462.3473 3303.8069 328.7487 -37.5521 -538.3217 0.0000 20220.5550 4238.4278 33892.6171 290.3054 29654.1893 33930.8852 293.7972 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 2921.6825 3490.4542 3286.5612 343.2534 -37.5798 -509.0458 0.0000 20227.2017 4275.9510 33998.4784 292.8755 29722.5273 34036.3993 294.7622 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 2931.8646 3511.6470 3317.0741 349.2691 -37.3089 -533.5175 0.0000 20225.8394 4256.3974 34021.2651 291.5362 29764.8677 34055.8106 297.9665 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: 1935.39, 0.0136111/step Wall: 1947.36, 0.0136923/step, 0.239615 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 2929.9998 3489.4153 3297.7132 335.1698 -39.4935 -569.3962 0.0000 20254.8268 4362.9410 34061.1763 298.8338 29698.2353 34102.2748 298.8356 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 2959.9242 3445.2411 3282.1436 329.3440 -37.9574 -562.6187 0.0000 20265.9911 4320.5834 34002.6512 295.9326 29682.0678 34043.6874 297.0559 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 2949.5907 3409.1194 3294.1492 361.6753 -38.3018 -537.4519 0.0000 20248.8116 4303.6067 33991.1994 294.7698 29687.5926 34032.6751 296.9337 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 2927.5504 3441.9734 3306.3760 320.0895 -38.2591 -562.9560 0.0000 20254.1986 4346.5632 33995.5359 297.7120 29648.9727 34038.2407 297.0381 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 2864.5921 3503.4122 3331.4302 349.3083 -39.2326 -558.4223 0.0000 20235.4418 4322.7910 34009.3207 296.0838 29686.5297 34051.8683 298.1731 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 2951.3457 3484.6750 3268.4433 352.2486 -38.9348 -561.9189 0.0000 20274.0766 4339.1258 34069.0613 297.2026 29729.9355 34107.3978 297.9629 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 2965.9432 3495.2436 3278.3460 345.0787 -39.1628 -560.7481 0.0000 20270.2457 4384.7861 34139.7324 300.3300 29754.9463 34183.2041 298.3037 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 2983.0078 3381.8402 3298.5853 348.3321 -38.6740 -475.0886 0.0000 20232.0338 4411.7434 34141.7799 302.1764 29730.0365 34181.5423 301.5710 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 2895.4134 3445.8191 3304.0934 335.6171 -38.6747 -499.2648 0.0000 20299.1475 4433.4451 34175.5963 303.6629 29742.1511 34210.7690 302.1993 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 2919.2206 3545.4606 3273.8330 336.5894 -39.0461 -539.1209 0.0000 20254.4776 4388.8203 34140.2345 300.6063 29751.4143 34179.0089 302.7375 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: 1948.89, 0.0135051/step Wall: 1960.94, 0.0135826/step, 0.233922 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 2982.8121 3544.7290 3305.3813 340.8884 -40.9488 -545.7914 0.0000 20244.4310 4310.0191 34141.5208 295.2090 29831.5017 34183.3370 300.9640 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 2959.8936 3445.1340 3325.6248 329.1203 -37.8755 -559.2258 0.0000 20266.9119 4481.7438 34211.3272 306.9710 29729.5834 34257.1002 300.7814 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 2875.0308 3455.7765 3328.3687 353.7206 -37.3523 -442.2215 0.0000 20219.4860 4455.7664 34208.5753 305.1917 29752.8088 34247.0691 304.3266 LDB: ============= START OF LOAD BALANCING ============== 1965.23 LDB: ============== END OF LOAD BALANCING =============== 1965.23 LDB: =============== DONE WITH MIGRATION ================ 1965.23 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 2930.9907 3414.0044 3339.4155 339.1827 -39.0529 -457.9747 0.0000 20218.3872 4469.1781 34214.1310 306.1103 29744.9530 34256.4047 303.2376 LDB: ============= START OF LOAD BALANCING ============== 1966.6 LDB: ============== END OF LOAD BALANCING =============== 1966.6 LDB: =============== DONE WITH MIGRATION ================ 1966.6 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 2981.1240 3486.2122 3290.9324 341.3200 -39.1068 -572.7289 0.0000 20237.1917 4420.0636 34145.0082 302.7463 29724.9446 34186.5913 303.5908 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 2980.6414 3472.3618 3299.5142 349.6939 -37.1648 -582.4261 0.0000 20242.9292 4385.5110 34111.0605 300.3797 29725.5496 34152.9023 299.6586 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 2946.1921 3525.4476 3296.6098 331.6076 -39.2357 -543.0293 0.0000 20226.6215 4384.8156 34129.0293 300.3321 29744.2137 34172.8092 300.6169 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 2922.2426 3429.1735 3287.7196 333.9071 -39.0292 -515.4009 0.0000 20314.1014 4392.4465 34125.1606 300.8547 29732.7141 34166.9671 300.9638 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 2955.7498 3423.9300 3336.9082 367.7923 -39.9067 -505.5313 0.0000 20264.6206 4318.1521 34121.7150 295.7660 29803.5629 34160.1230 299.2829 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 2871.4968 3470.2854 3316.7936 345.6477 -38.9869 -485.0506 0.0000 20266.5419 4329.2888 34076.0166 296.5288 29746.7278 34114.1096 298.3325 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: 1962.66, 0.0137652/step Wall: 1974.79, 0.0138477/step, 0.234641 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 2934.6249 3461.1273 3299.7196 334.8519 -38.3451 -550.4726 0.0000 20253.5884 4412.2133 34107.3078 302.2086 29695.0945 34145.4771 299.9645 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 2941.2309 3418.2383 3320.9096 334.6352 -40.7400 -501.6670 0.0000 20237.9835 4413.6594 34124.2498 302.3077 29710.5904 34164.4885 301.3603 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 2906.1674 3464.7752 3311.5091 333.3220 -40.2606 -508.6837 0.0000 20221.9697 4398.3605 34087.1596 301.2598 29688.7991 34130.2014 301.3224 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 3002.1063 3476.5370 3276.0457 335.4153 -40.8164 -579.3229 0.0000 20262.1092 4388.4694 34120.5436 300.5823 29732.0742 34159.0937 301.8076 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 2968.7674 3511.1445 3277.9010 352.0963 -39.5892 -534.9597 0.0000 20254.1810 4317.7698 34107.3112 295.7398 29789.5414 34148.6652 300.8729 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 2903.9110 3485.0583 3262.4230 359.4302 -39.6299 -523.4962 0.0000 20296.3589 4413.1570 34157.2123 302.2733 29744.0553 34194.8033 301.6801 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 2978.8354 3497.8234 3272.7234 342.7891 -39.5541 -559.2001 0.0000 20259.1530 4385.8226 34138.3925 300.4010 29752.5700 34176.9569 301.6574 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 2942.7889 3445.4823 3274.3213 332.2557 -40.7335 -508.8401 0.0000 20213.5736 4422.0772 34080.9255 302.8842 29658.8483 34120.4822 301.7264 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 2954.3701 3458.6405 3331.2485 365.9268 -39.5536 -535.9409 0.0000 20221.0758 4386.8114 34142.5786 300.4688 29755.7671 34186.6621 300.2583 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 2916.6488 3514.3476 3305.2977 362.5366 -39.1596 -543.3480 0.0000 20274.0944 4395.9559 34186.3735 301.0951 29790.4175 34223.9044 301.4383 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: 1976.65, 0.0139923/step Wall: 1988.86, 0.014076/step, 0.2346 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 2953.7211 3515.6711 3296.8007 371.2276 -40.5228 -532.9539 0.0000 20246.2663 4419.6012 34229.8112 302.7146 29810.2100 34270.8443 302.7681 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 2932.0912 3499.1012 3290.1506 336.1615 -40.8415 -511.6682 0.0000 20235.5628 4456.8664 34197.4239 305.2671 29740.5575 34235.2825 303.5969 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 2969.5469 3463.1324 3321.9511 352.3611 -38.4881 -515.9597 0.0000 20234.8973 4412.4292 34199.8703 302.2234 29787.4410 34238.0618 303.8436 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 2941.4744 3437.7167 3300.1361 340.7724 -39.3852 -497.0233 0.0000 20263.1201 4450.0279 34196.8391 304.7987 29746.8112 34237.6341 302.6854 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 2948.3468 3530.7856 3313.2505 345.0095 -39.9074 -561.0109 0.0000 20236.2068 4393.4419 34166.1227 300.9229 29772.6808 34209.8342 303.2607 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 3003.2003 3400.2207 3291.2197 353.1766 -40.2474 -548.9506 0.0000 20237.5023 4407.1522 34103.2738 301.8620 29696.1216 34144.1600 301.0184 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 3001.9478 3390.1666 3279.4106 340.1214 -39.2447 -514.7908 0.0000 20289.6583 4375.5558 34122.8250 299.6978 29747.2692 34165.9473 299.9365 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 3026.6297 3482.6565 3285.8948 349.3585 -39.6251 -556.6675 0.0000 20233.4522 4358.4225 34140.1216 298.5243 29781.6991 34175.1924 301.4813 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 2964.2498 3462.8956 3336.8546 334.5910 -40.0684 -563.3606 0.0000 20232.0451 4407.1059 34134.3130 301.8588 29727.2071 34175.2085 300.9779 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 2911.2441 3511.0893 3270.1120 328.8368 -38.0738 -488.9249 0.0000 20245.5126 4484.3878 34224.1840 307.1521 29739.7961 34259.2444 303.4908 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: 1990.46, 0.0138078/step Wall: 2002.75, 0.0138908/step, 0.227655 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 2937.5525 3430.4948 3302.8721 362.2062 -38.2579 -522.5761 0.0000 20276.2248 4409.6657 34158.1821 302.0341 29748.5164 34199.0982 303.1681 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 2893.8251 3442.8718 3303.0330 338.1274 -37.6001 -467.9513 0.0000 20220.3579 4406.3903 34099.0540 301.8098 29692.6637 34140.4926 301.4473 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 2930.3530 3539.5063 3252.2396 332.8341 -38.5154 -501.7662 0.0000 20247.0327 4314.6595 34076.3437 295.5268 29761.6842 34118.2066 298.6432 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 2981.1991 3415.6623 3303.0910 355.5060 -38.6568 -492.1854 0.0000 20201.1880 4352.8337 34078.6379 298.1415 29725.8042 34116.2986 300.0593 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 2997.3096 3468.6799 3274.2306 330.0562 -38.7754 -530.2615 0.0000 20246.4746 4356.3312 34104.0451 298.3810 29747.7140 34146.8679 299.3453 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 2958.5322 3488.2902 3278.5864 352.9701 -39.7698 -533.2417 0.0000 20199.1315 4413.3413 34117.8403 302.2859 29704.4989 34159.7050 300.8020 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 2934.4339 3359.0139 3303.0804 346.8198 -38.3526 -478.0670 0.0000 20212.0407 4420.8596 34059.8286 302.8008 29638.9690 34104.6653 299.8213 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 2940.3609 3444.1322 3296.3621 309.6665 -39.2035 -532.0176 0.0000 20240.6304 4363.7195 34023.6506 298.8871 29659.9310 34062.5734 298.2140 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 2952.5072 3426.9744 3304.6533 328.3651 -38.2293 -550.4781 0.0000 20222.4358 4370.6491 34016.8774 299.3617 29646.2283 34059.1705 299.5624 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 2898.4692 3438.8861 3319.2222 354.7228 -37.7140 -512.9624 0.0000 20194.1261 4287.9437 33942.6935 293.6969 29654.7498 33978.8242 295.8551 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: 2004.36, 0.0139068/step Wall: 2016.75, 0.0139937/step, 0.225454 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 2907.4246 3419.2080 3306.5504 343.4090 -38.2692 -484.4284 0.0000 20227.1815 4277.7350 33958.8109 292.9977 29681.0759 33996.2648 295.8638 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 2908.9934 3446.4309 3296.3929 350.1633 -35.6890 -483.3716 0.0000 20232.5550 4236.6267 33952.1015 290.1821 29715.4748 33991.8490 294.3350 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 2978.6960 3425.7363 3301.6974 363.0634 -37.1401 -552.8548 0.0000 20244.2431 4234.8078 33958.2491 290.0575 29723.4413 33992.7288 295.7223 LDB: ============= START OF LOAD BALANCING ============== 2020.91 LDB: ============== END OF LOAD BALANCING =============== 2020.91 LDB: =============== DONE WITH MIGRATION ================ 2020.91 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 2932.8564 3489.4998 3294.5500 352.6183 -38.7786 -570.0704 0.0000 20221.1404 4335.3776 34017.1935 296.9459 29681.8159 34062.3019 296.2447 LDB: ============= START OF LOAD BALANCING ============== 2022.26 LDB: ============== END OF LOAD BALANCING =============== 2022.26 LDB: =============== DONE WITH MIGRATION ================ 2022.26 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 2943.8395 3402.0306 3341.8376 354.5523 -37.4902 -529.7471 0.0000 20240.7770 4335.0997 34050.8994 296.9268 29715.7997 34091.3525 298.7481 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 2906.4820 3386.2044 3314.7231 324.1851 -39.3883 -507.9213 0.0000 20237.8296 4343.1802 33965.2949 297.4803 29622.1147 34008.6372 296.5841 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 2897.8587 3431.3911 3299.4059 342.7163 -38.8901 -540.7904 0.0000 20253.9550 4327.1189 33972.7654 296.3802 29645.6465 34016.2276 295.6367 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 2874.6251 3427.2705 3351.0781 360.4819 -38.0830 -526.9896 0.0000 20286.7195 4241.3435 33976.4459 290.5051 29735.1024 34011.5417 295.2641 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 3034.2861 3372.7138 3292.0130 344.2164 -38.4227 -579.7965 0.0000 20239.9825 4367.1520 34032.1446 299.1222 29664.9926 34075.6431 297.5011 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 2910.3510 3459.0273 3270.2866 341.3719 -38.5114 -536.4694 0.0000 20296.2907 4393.1417 34095.4884 300.9023 29702.3467 34137.1334 298.9793 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: 2017.96, 0.0136001/step Wall: 2030.43, 0.0136851/step, 0.216681 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 2907.8875 3483.6981 3334.8392 352.0852 -38.0972 -520.5698 0.0000 20249.7063 4331.2093 34100.7586 296.6604 29769.5493 34136.2587 300.3235 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 2895.8011 3428.3938 3296.1418 336.0606 -38.5423 -476.9673 0.0000 20255.2954 4413.0270 34109.2103 302.2644 29696.1832 34146.7490 299.4553 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 3008.9037 3393.7902 3296.7255 337.0830 -37.9198 -563.0874 0.0000 20275.1431 4359.5129 34070.1511 298.5990 29710.6382 34116.1809 299.9701 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 2913.1656 3402.7124 3296.7912 341.1469 -38.3840 -584.2806 0.0000 20269.7070 4406.3580 34007.2165 301.8076 29600.8586 34049.6613 299.4042 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 2891.4989 3431.9622 3317.7982 332.3913 -38.9702 -509.1840 0.0000 20239.1025 4406.5703 34071.1691 301.8221 29664.5989 34109.0488 297.3761 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 2896.7720 3405.3042 3278.6929 365.2048 -38.2369 -518.1349 0.0000 20251.4127 4422.5451 34063.5599 302.9163 29641.0148 34103.3518 299.0609 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 2878.9756 3366.9578 3331.4077 372.5774 -39.3751 -540.4196 0.0000 20257.6814 4317.9636 33945.7689 295.7531 29627.8053 33987.4357 297.1261 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 2857.5661 3449.9371 3310.0477 329.3355 -38.6227 -538.7282 0.0000 20261.7825 4318.7595 33950.0776 295.8076 29631.3181 33990.8990 294.3501 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 2940.7804 3379.4466 3339.7926 367.6545 -40.0212 -524.4035 0.0000 20228.4701 4285.2107 33976.9302 293.5097 29691.7195 34018.2648 295.9010 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 2949.2521 3451.6957 3323.2446 373.8146 -39.1840 -595.4204 0.0000 20249.3480 4366.4131 34079.1638 299.0716 29712.7507 34119.0345 297.7802 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: 2031.49, 0.0135268/step Wall: 2044.04, 0.0136119/step, 0.21174 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 2925.9792 3425.9745 3326.1106 332.8145 -38.1766 -525.7647 0.0000 20256.6964 4409.0401 34112.6740 301.9913 29703.6339 34154.5853 299.1954 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 2984.8142 3477.3268 3297.4780 322.7676 -38.2779 -554.5876 0.0000 20282.0967 4249.6927 34021.3106 291.0770 29771.6178 34057.6055 297.3772 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 2931.0575 3496.7971 3293.1134 329.1244 -37.8001 -515.7159 0.0000 20237.0949 4270.7116 34004.3829 292.5167 29733.6713 34046.4458 296.7401 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 2958.1371 3423.0851 3310.4529 338.4645 -38.3926 -594.2752 0.0000 20254.1635 4305.7697 33957.4051 294.9179 29651.6354 34000.4020 296.1551 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 2891.6586 3442.4539 3272.4001 336.4626 -38.9374 -559.6469 0.0000 20287.7039 4336.0291 33968.1239 296.9905 29632.0949 34009.9297 294.3478 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 2906.7649 3432.5922 3317.5795 340.6194 -38.3346 -569.9916 0.0000 20300.3522 4327.0526 34016.6346 296.3757 29689.5820 34056.3942 296.4671 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 2901.9709 3440.8889 3299.5258 339.7983 -38.1560 -540.7880 0.0000 20295.0544 4337.7622 34036.0564 297.1092 29698.2942 34070.5570 296.8845 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 2879.4120 3535.2607 3294.9172 347.8156 -39.8765 -560.4448 0.0000 20266.3051 4343.3482 34066.7374 297.4918 29723.3891 34108.4166 298.3352 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 2940.9898 3460.5169 3329.4714 351.0333 -39.9980 -531.1746 0.0000 20252.2890 4320.2601 34083.3878 295.9104 29763.1278 34121.9386 300.5835 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 2868.8698 3457.1456 3335.4841 327.0273 -39.1609 -528.3403 0.0000 20274.5685 4419.0612 34114.6554 302.6777 29695.5942 34156.5595 300.9310 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: 2045.31, 0.0138228/step Wall: 2057.95, 0.013909/step, 0.212498 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 2903.7796 3399.0996 3346.0173 362.7725 -39.8833 -549.4914 0.0000 20270.9718 4423.2690 34116.5351 302.9659 29693.2661 34159.2795 300.6034 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 2876.6529 3390.3625 3315.7956 343.4599 -39.4938 -530.2338 0.0000 20287.8283 4395.6598 34040.0314 301.0748 29644.3716 34080.5379 299.2513 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 2894.5279 3417.2367 3293.1698 350.9089 -39.0180 -532.0047 0.0000 20330.5028 4333.4866 34048.8102 296.8163 29715.3236 34083.8298 297.0517 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 2910.9109 3392.4889 3324.8814 355.8322 -40.6881 -570.8577 0.0000 20276.2656 4322.0928 33970.9261 296.0359 29648.8332 34010.8810 295.7222 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 2934.4744 3395.5280 3264.0267 345.1313 -39.2618 -560.6352 0.0000 20227.9394 4339.1599 33906.3626 297.2049 29567.2027 33950.1503 295.5668 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 2875.3490 3477.3097 3325.3578 356.3839 -38.8010 -497.1290 0.0000 20220.8020 4237.0793 33956.3517 290.2131 29719.2724 33995.8501 294.5763 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 2884.4173 3391.6848 3350.8996 355.7022 -40.4033 -509.5304 0.0000 20248.6669 4347.2371 34028.6742 297.7582 29681.4371 34064.0957 295.9011 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 2929.1867 3415.2406 3348.9012 345.7118 -39.6712 -568.1558 0.0000 20271.1204 4361.2763 34063.6100 298.7198 29702.3337 34099.0010 296.3213 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 2927.3742 3407.3035 3331.4672 323.3721 -38.2151 -494.8837 0.0000 20290.2001 4342.7078 34089.3262 297.4479 29746.6183 34134.4715 299.5920 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 2854.3958 3475.6482 3302.2097 342.1076 -39.0584 -510.6458 0.0000 20285.9776 4365.7154 34076.3501 299.0238 29710.6347 34115.9547 299.5451 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: 2058.74, 0.0134299/step Wall: 2071.46, 0.0135099/step, 0.202649 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 2909.5061 3467.1388 3317.1584 354.0016 -39.5527 -545.0951 0.0000 20248.2073 4355.4871 34066.8515 298.3232 29711.3644 34104.2392 298.2577 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 2949.3159 3406.6916 3315.1223 362.9938 -38.2777 -529.2022 0.0000 20237.8554 4298.2911 34002.7901 294.4057 29704.4991 34036.4070 297.1914 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 2916.4546 3495.8861 3362.8512 346.5413 -38.9312 -558.4622 0.0000 20266.0466 4344.9460 34135.3322 297.6012 29790.3862 34172.4531 298.0057 LDB: ============= START OF LOAD BALANCING ============== 2075.57 LDB: ============== END OF LOAD BALANCING =============== 2075.57 LDB: =============== DONE WITH MIGRATION ================ 2075.57 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 3001.4396 3410.1362 3318.2266 338.1276 -39.4892 -573.1099 0.0000 20287.4745 4377.1442 34119.9497 299.8066 29742.8055 34158.7378 299.4285 LDB: ============= START OF LOAD BALANCING ============== 2076.94 LDB: ============== END OF LOAD BALANCING =============== 2076.94 LDB: =============== DONE WITH MIGRATION ================ 2076.94 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 2954.4332 3457.4168 3321.6211 360.6554 -40.0030 -542.5677 0.0000 20234.1075 4344.9434 34090.6068 297.6011 29745.6633 34132.0203 299.5604 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 2893.1502 3480.0741 3324.3103 344.9268 -38.7149 -536.7952 0.0000 20240.9480 4400.7509 34108.6500 301.4235 29707.8991 34149.6170 300.1253 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 2863.7278 3421.6253 3386.8785 343.9735 -38.8057 -498.4235 0.0000 20256.2562 4362.8283 34098.0604 298.8261 29735.2322 34134.9129 299.9281 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 2884.0124 3463.6237 3312.9396 363.2139 -39.3202 -499.7217 0.0000 20265.3851 4318.9845 34069.1175 295.8230 29750.1329 34107.7902 299.5493 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 2891.0390 3425.8007 3315.6161 351.0483 -40.2022 -519.3397 0.0000 20241.2067 4383.0610 34048.2299 300.2119 29665.1689 34091.8000 298.4650 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 2974.8108 3368.8428 3344.0053 342.3599 -39.3296 -506.6893 0.0000 20258.7133 4308.5642 34051.2773 295.1093 29742.7132 34090.6358 298.3914 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: 2072.26, 0.0135151/step Wall: 2085.06, 0.013596/step, 0.200163 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 2864.2769 3412.0726 3309.0872 343.6524 -39.3678 -532.1964 0.0000 20254.1477 4385.8673 33997.5400 300.4041 29611.6727 34039.9974 297.1637 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 2860.3782 3416.1268 3273.2409 337.5730 -38.0188 -481.6751 0.0000 20226.9910 4367.3596 33961.9756 299.1364 29594.6160 34003.4307 296.1868 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 2945.7758 3462.9780 3291.5096 368.0164 -39.2517 -486.7352 0.0000 20221.5177 4243.7022 34007.5128 290.6667 29763.8106 34044.9152 295.0660 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 2904.4935 3462.6378 3305.6843 338.5819 -37.6668 -569.3736 0.0000 20262.8584 4346.2284 34013.4440 297.6891 29667.2155 34056.3244 296.4613 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 2957.4633 3461.4604 3292.5559 349.7694 -39.1711 -569.5291 0.0000 20234.5689 4354.0618 34041.1794 298.2256 29687.1177 34082.9527 298.6266 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 3005.0991 3477.3173 3267.4422 354.7776 -38.1600 -571.7320 0.0000 20249.1402 4318.2062 34062.0906 295.7697 29743.8844 34098.5843 299.3231 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 2916.3403 3456.8649 3301.9511 370.0915 -37.8942 -511.1250 0.0000 20266.4130 4358.3914 34121.0330 298.5222 29762.6415 34163.6363 299.4348 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 2955.6691 3424.7658 3289.3860 327.5531 -39.8652 -498.5932 0.0000 20227.5381 4395.8362 34082.2899 301.0869 29686.4538 34123.3005 299.7086 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 2967.4759 3417.2178 3351.7259 334.3027 -39.3971 -513.4695 0.0000 20272.9388 4279.5276 34070.3220 293.1205 29790.7944 34106.8865 299.6382 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 2844.4507 3416.1812 3330.5765 344.6683 -39.3426 -480.7600 0.0000 20275.5013 4358.7403 34050.0157 298.5461 29691.2754 34080.9081 298.7823 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: 2085.92, 0.0136624/step Wall: 2098.8, 0.0137459/step, 0.198551 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 2863.6426 3470.5758 3308.7712 324.1682 -40.4526 -511.7135 0.0000 20262.5543 4408.1504 34085.6965 301.9303 29677.5461 34120.5709 297.6409 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 2916.9863 3378.7361 3311.4348 366.6735 -40.3887 -521.0810 0.0000 20237.5421 4385.1501 34035.0533 300.3550 29649.9032 34076.2075 298.8133 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 2936.0122 3507.3680 3290.2367 346.4052 -38.4144 -493.3394 0.0000 20202.4633 4291.4784 34042.2098 293.9390 29750.7315 34075.7942 298.8775 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 2933.0044 3448.5853 3308.9902 352.8996 -37.7535 -489.5832 0.0000 20231.1513 4349.5281 34096.8221 297.9151 29747.2940 34130.3620 300.0795 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 2999.4657 3427.2638 3298.0497 349.9142 -39.0944 -473.9379 0.0000 20200.7805 4382.6909 34145.1326 300.1865 29762.4417 34188.2276 300.6174 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 2983.5997 3402.6120 3302.4842 345.6313 -38.7706 -544.5182 0.0000 20238.4353 4378.1670 34067.6406 299.8767 29689.4736 34107.5084 299.2208 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 2922.5784 3461.2426 3367.5955 344.3680 -39.2443 -548.0379 0.0000 20225.8197 4351.5693 34085.8914 298.0549 29734.3221 34127.9730 299.5141 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 2936.8173 3384.0623 3307.1961 329.1366 -39.5664 -535.9355 0.0000 20293.6086 4424.3759 34099.6949 303.0417 29675.3189 34139.1182 300.2022 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 3004.0809 3381.1200 3298.5210 316.6781 -38.3721 -542.0232 0.0000 20261.4395 4406.9752 34088.4194 301.8498 29681.4443 34127.6648 301.0898 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 2940.0373 3449.2074 3293.5887 350.9938 -38.7911 -507.4069 0.0000 20249.2034 4402.1567 34138.9894 301.5198 29736.8327 34181.0608 300.0390 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: 2099.59, 0.0136652/step Wall: 2112.55, 0.0137501/step, 0.194793 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 2896.3498 3484.5024 3294.5807 334.2205 -37.1417 -451.8288 0.0000 20205.4743 4416.7750 34142.9321 302.5211 29726.1571 34181.2161 302.3175 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 2952.3721 3390.1120 3305.6614 365.4984 -37.1022 -555.0696 0.0000 20264.4448 4351.7629 34037.6797 298.0682 29685.9168 34077.6484 299.5021 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 2962.8510 3449.3351 3292.9472 336.0024 -37.9304 -540.7535 0.0000 20224.2950 4342.0792 34028.8262 297.4049 29686.7470 34070.1174 297.1666 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 2920.2389 3497.8774 3286.2976 329.1647 -38.3115 -525.7614 0.0000 20227.6335 4298.6047 33995.7440 294.4272 29697.1392 34036.8628 296.8578 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 2976.1774 3355.4399 3284.8489 344.8203 -39.5777 -545.4429 0.0000 20256.0168 4338.8139 33971.0965 297.1812 29632.2827 34010.9266 297.3045 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 2880.8376 3448.2009 3314.1764 342.7011 -38.6729 -520.2076 0.0000 20259.1698 4350.5174 34036.7227 297.9828 29686.2053 34074.9425 297.0048 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 2902.4176 3426.2555 3310.2656 346.7163 -38.6463 -544.2104 0.0000 20266.5280 4431.5894 34100.9158 303.5358 29669.3264 34144.5957 299.6027 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 2934.7314 3437.6432 3306.1982 350.9313 -36.6442 -535.6918 0.0000 20235.2797 4423.9278 34116.3756 303.0110 29692.4478 34155.6484 300.6161 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 2921.6825 3424.9285 3329.3124 359.7684 -39.1950 -510.5491 0.0000 20218.8124 4420.4727 34125.2327 302.7743 29704.7600 34172.8320 301.4369 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 2975.7754 3504.4358 3299.9823 343.8017 -39.5620 -560.3099 0.0000 20203.2430 4378.4297 34105.7961 299.8947 29727.3664 34146.1277 300.1400 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: 2113.25, 0.0136602/step Wall: 2126.3, 0.0137454/step, 0.190909 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 2919.9061 3486.9567 3325.8290 344.1852 -39.7835 -493.0540 0.0000 20208.5938 4377.7189 34130.3522 299.8460 29752.6333 34166.4594 302.0096 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 2926.7395 3473.6584 3294.4857 333.1477 -38.2714 -502.6998 0.0000 20238.8939 4401.8299 34127.7838 301.4974 29725.9539 34167.7454 301.6943 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 3009.5199 3431.6301 3335.3206 341.9226 -38.5414 -539.3103 0.0000 20211.5982 4350.5295 34102.6693 297.9837 29752.1398 34140.8745 299.9682 LDB: ============= START OF LOAD BALANCING ============== 2130.52 LDB: ============== END OF LOAD BALANCING =============== 2130.52 LDB: =============== DONE WITH MIGRATION ================ 2130.52 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 2874.4210 3488.1735 3317.5882 377.7796 -39.1380 -483.6555 0.0000 20225.9505 4329.3678 34090.4870 296.5342 29761.1192 34128.4978 300.7729 LDB: ============= START OF LOAD BALANCING ============== 2131.92 LDB: ============== END OF LOAD BALANCING =============== 2131.92 LDB: =============== DONE WITH MIGRATION ================ 2131.92 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 2939.6626 3452.5710 3305.1123 347.8787 -37.8275 -503.9741 0.0000 20221.3524 4365.5157 34090.2910 299.0101 29724.7753 34130.2809 300.6865 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 2944.8679 3394.5456 3292.8137 339.6698 -38.9842 -477.6447 0.0000 20210.3616 4383.9112 34049.5410 300.2701 29665.6298 34086.5972 300.2222 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 2930.4281 3396.2700 3320.6265 355.8291 -39.6818 -499.7842 0.0000 20239.1481 4372.3073 34075.1432 299.4753 29702.8358 34117.5903 298.4972 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 2955.3556 3484.1811 3284.8916 339.4416 -39.5092 -605.5046 0.0000 20241.4226 4454.1134 34114.3921 305.0785 29660.2787 34160.2970 301.6497 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 2970.7743 3459.3857 3366.4765 361.9832 -40.4199 -552.7869 0.0000 20211.6030 4356.3733 34133.3891 298.3839 29777.0158 34176.4783 299.4928 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 2939.9821 3510.6732 3335.2153 333.4425 -36.7948 -591.2342 0.0000 20260.4668 4390.9481 34142.6990 300.7521 29751.7509 34179.5626 301.9996 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: 2126.95, 0.0137019/step Wall: 2140.08, 0.013783/step, 0.187602 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 2895.6082 3465.6546 3315.6222 348.7839 -38.9747 -554.1986 0.0000 20301.0669 4353.8083 34087.3708 298.2083 29733.5624 34127.8956 302.3199 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 2899.5712 3474.1641 3324.2643 358.0919 -38.4535 -520.6583 0.0000 20278.0028 4401.5893 34176.5719 301.4809 29774.9826 34215.2730 301.4817 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 3000.4193 3355.0034 3313.3987 339.8146 -38.6556 -533.9380 0.0000 20328.1758 4386.2699 34150.4880 300.4317 29764.2181 34192.7199 301.9537 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 2941.6016 3432.9372 3305.5453 339.8555 -39.4560 -521.9991 0.0000 20278.8923 4386.8036 34124.1804 300.4682 29737.3769 34161.7591 300.6729 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 2899.5878 3436.5721 3318.4917 330.9286 -41.4760 -509.9975 0.0000 20237.9438 4451.8232 34123.8737 304.9216 29672.0505 34163.0012 300.8037 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 2966.3783 3474.3216 3316.6220 350.6336 -38.8592 -562.7623 0.0000 20264.5078 4368.9542 34139.7959 299.2456 29770.8418 34175.3242 300.1801 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 2979.7959 3417.5056 3281.6292 344.6253 -39.6381 -573.7788 0.0000 20274.3660 4437.8787 34122.3838 303.9665 29684.5051 34163.9619 302.1213 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 2963.4387 3529.7055 3291.3983 338.9864 -39.5725 -543.6715 0.0000 20263.6887 4364.5192 34168.4927 298.9419 29803.9736 34204.1406 303.2953 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 2903.5205 3421.0332 3334.1414 354.1917 -40.6007 -489.2438 0.0000 20246.7996 4437.2779 34167.1198 303.9254 29729.8420 34206.7707 303.0136 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 2858.0360 3463.7842 3277.8428 314.9882 -39.9914 -517.4969 0.0000 20255.8381 4463.0361 34076.0372 305.6897 29613.0010 34117.8782 301.5550 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: 2140.82, 0.0138731/step Wall: 2154.04, 0.0139607/step, 0.186143 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 2911.1042 3427.7975 3299.3509 335.8987 -40.6690 -500.5127 0.0000 20245.5865 4347.8132 34026.3693 297.7976 29678.5561 34063.7686 298.8508 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 2942.8690 3444.3085 3305.7936 360.2398 -40.0680 -486.4028 0.0000 20245.7258 4250.2718 34022.7376 291.1167 29772.4658 34058.8069 298.3860 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 2911.8226 3424.4214 3277.9806 334.1174 -39.9104 -482.6251 0.0000 20182.6765 4392.9199 34001.4029 300.8871 29608.4830 34040.1493 298.7603 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 2903.0189 3472.1871 3317.0908 352.1122 -39.8724 -502.1730 0.0000 20194.4249 4311.8414 34008.6298 295.3338 29696.7885 34043.7768 298.3241 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 2918.5624 3413.8984 3358.7403 351.6436 -40.8561 -496.5235 0.0000 20207.2428 4319.7054 34032.4131 295.8724 29712.7078 34071.3770 296.4868 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 2919.6049 3405.8626 3310.2766 341.5970 -39.3782 -513.5298 0.0000 20300.6121 4388.5626 34113.6079 300.5887 29725.0453 34155.8910 298.7963 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 2980.5044 3404.6198 3307.7411 353.5289 -40.8932 -551.6621 0.0000 20267.5281 4363.5682 34084.9351 298.8767 29721.3669 34125.1496 299.5276 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 2935.3046 3367.1141 3331.4995 366.9724 -40.5292 -477.2758 0.0000 20237.3975 4348.4223 34068.9055 297.8393 29720.4831 34104.5307 299.3038 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 2847.1976 3424.8406 3317.8420 338.0893 -40.2650 -481.6789 0.0000 20255.5281 4367.3110 34028.8646 299.1331 29661.5535 34072.6554 300.2011 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 2941.3476 3404.4500 3275.8836 343.5720 -40.0707 -554.9903 0.0000 20274.0711 4380.1849 34024.4481 300.0149 29644.2631 34066.6946 297.7766 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: 2154.76, 0.0139414/step Wall: 2168.07, 0.0140271/step, 0.183131 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 2902.4726 3509.8806 3292.0868 342.3746 -40.0244 -561.3485 0.0000 20235.1888 4362.1333 34042.7638 298.7785 29680.6305 34081.0505 297.7739 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 2952.3910 3440.1575 3273.5214 347.8826 -39.0452 -573.0224 0.0000 20302.3673 4344.2524 34048.5046 297.5537 29704.2522 34088.1528 299.1489 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 2865.3651 3421.5649 3297.6396 335.2581 -39.5244 -526.1512 0.0000 20305.6846 4375.6946 34035.5313 299.7073 29659.8367 34076.7457 297.9992 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 2878.4836 3472.0980 3307.0878 330.8059 -40.7521 -560.3344 0.0000 20282.4432 4373.7674 34043.5994 299.5753 29669.8320 34084.5728 297.7029 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 2969.9015 3406.4117 3301.0235 351.9916 -38.8235 -569.4054 0.0000 20300.6613 4355.1788 34076.9395 298.3021 29721.7608 34114.9911 297.9663 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 2921.2331 3421.2568 3294.9318 324.0002 -39.1137 -531.1653 0.0000 20248.1692 4339.3147 33978.6267 297.2155 29639.3120 34015.8379 298.3297 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 2949.0378 3486.6777 3302.6701 334.4247 -40.2615 -536.6608 0.0000 20264.9707 4290.6950 34051.5537 293.8854 29760.8587 34085.7595 296.8926 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 2972.7867 3457.5476 3299.1960 330.7629 -40.0816 -578.3682 0.0000 20257.9373 4329.9033 34029.6838 296.5709 29699.7805 34072.3516 299.3258 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 2945.0778 3418.4792 3305.8239 324.7973 -40.6662 -500.0652 0.0000 20263.1706 4395.0103 34111.6277 301.0303 29716.6174 34146.3876 299.6692 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 2901.5392 3406.9904 3314.1052 354.0416 -38.5715 -547.9127 0.0000 20279.7676 4430.0075 34099.9672 303.4274 29669.9598 34138.6419 300.4527 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: 2168.8, 0.0140382/step Wall: 2182.19, 0.0141216/step, 0.180443 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 2909.2675 3506.0996 3301.2349 340.8241 -39.1443 -536.5283 0.0000 20281.8908 4355.6896 34119.3340 298.3371 29763.6443 34159.7569 301.7164 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 3007.3099 3461.7932 3323.5185 327.2110 -38.5139 -576.2764 0.0000 20267.9356 4280.3831 34053.3611 293.1791 29772.9780 34093.2833 300.2078 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 2941.6623 3443.0615 3323.2958 333.6131 -39.2939 -516.4095 0.0000 20262.7723 4407.1551 34155.8568 301.8622 29748.7016 34195.8590 299.1173 LDB: ============= START OF LOAD BALANCING ============== 2186.52 LDB: ============== END OF LOAD BALANCING =============== 2186.52 LDB: =============== DONE WITH MIGRATION ================ 2186.52 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 2917.4514 3397.1566 3356.0956 361.5140 -38.2074 -567.9261 0.0000 20236.2406 4424.8537 34087.1784 303.0744 29662.3247 34131.5224 301.5422 LDB: ============= START OF LOAD BALANCING ============== 2187.92 LDB: ============== END OF LOAD BALANCING =============== 2187.92 LDB: =============== DONE WITH MIGRATION ================ 2187.92 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 2954.2851 3452.2490 3307.5333 347.7781 -38.1915 -558.7502 0.0000 20246.7245 4403.0304 34114.6588 301.5797 29711.6284 34155.6872 300.2127 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 2856.6928 3406.7412 3285.8359 364.2023 -39.1015 -501.8311 0.0000 20283.9950 4476.8875 34133.4220 306.6384 29656.5346 34176.6436 300.3897 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 2881.9087 3350.3854 3308.9175 352.5306 -37.7810 -482.0862 0.0000 20282.6609 4377.2902 34033.8261 299.8166 29656.5359 34069.3267 300.5355 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 2930.7765 3507.4494 3279.4395 334.4272 -39.0597 -567.7948 0.0000 20265.9002 4350.7238 34061.8622 297.9970 29711.1384 34098.5828 299.2721 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 2974.2601 3418.8106 3323.6172 363.0381 -40.6363 -543.6632 0.0000 20260.9098 4416.9907 34173.3271 302.5358 29756.3364 34216.2509 301.0762 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 3073.6335 3422.0433 3306.9938 350.1271 -38.8088 -536.6402 0.0000 20250.2158 4344.7690 34172.3335 297.5891 29827.5644 34208.7336 302.6604 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: 2182.9, 0.0141028/step Wall: 2196.38, 0.0141881/step, 0.177351 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 2994.7375 3468.1137 3313.9400 345.1530 -39.6845 -534.5237 0.0000 20217.6220 4389.6152 34154.9732 300.6608 29765.3580 34197.0789 301.8998 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 2992.9025 3375.7634 3280.1140 362.5648 -40.1040 -508.3876 0.0000 20221.3289 4434.4474 34118.6295 303.7315 29684.1821 34161.9654 302.5205 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 2901.5555 3452.5831 3281.3879 336.9082 -40.9697 -524.1199 0.0000 20269.3047 4423.8934 34100.5432 303.0086 29676.6498 34139.3117 300.4095 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 2943.0085 3431.5838 3291.7816 366.1066 -39.6892 -558.5544 0.0000 20261.4860 4379.7980 34075.5210 299.9884 29695.7230 34117.3116 300.1788 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 2964.3661 3467.4521 3269.1039 354.8478 -39.9916 -560.7720 0.0000 20256.1408 4299.4513 34010.5984 294.4851 29711.1471 34056.6951 298.5269 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 2926.7302 3348.1855 3314.0017 351.5727 -40.5037 -509.7904 0.0000 20246.8202 4349.5838 33986.6000 297.9189 29637.0162 34029.2131 297.6917 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 2921.5450 3466.3977 3284.3006 340.8306 -41.0790 -529.1585 0.0000 20249.1131 4295.4480 33987.3976 294.2109 29691.9496 34028.7536 295.5912 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 2934.1444 3459.4651 3304.6069 357.4125 -39.2730 -529.5694 0.0000 20235.7286 4303.3330 34025.8482 294.7510 29722.5151 34066.1737 296.3217 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 2946.1259 3406.8938 3303.7356 338.5705 -38.4636 -515.1133 0.0000 20248.3050 4349.0417 34039.0958 297.8818 29690.0541 34084.1387 299.0939 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 2944.8182 3416.5717 3270.5946 343.9494 -38.8659 -479.9949 0.0000 20228.1690 4323.6128 34008.8549 296.1401 29685.2421 34042.2530 298.8553 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: 2196.64, 0.013735/step Wall: 2210.2, 0.0138187/step, 0.168895 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 2917.2239 3399.5267 3312.2997 332.1580 -40.2110 -489.6409 0.0000 20227.8761 4350.1723 34009.4048 297.9592 29659.2325 34048.4353 297.5681 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 2933.9717 3476.2979 3270.8310 341.9279 -39.3751 -555.0459 0.0000 20228.8091 4350.4841 34007.9008 297.9806 29657.4167 34043.4516 297.0784 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 2906.7819 3474.0198 3314.8597 357.4467 -39.5429 -515.6214 0.0000 20230.4682 4275.1457 34003.5577 292.8204 29728.4119 34039.4986 296.8760 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 2860.6961 3421.9369 3317.2145 344.1491 -39.1460 -505.4570 0.0000 20235.4668 4399.0219 34033.8822 301.3051 29634.8603 34078.4422 298.3762 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 2861.2162 3511.8239 3321.2851 349.3222 -38.8038 -529.2788 0.0000 20244.4931 4368.5250 34088.5828 299.2162 29720.0579 34126.3252 300.6138 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 2952.3062 3412.3422 3313.0334 369.1127 -38.5719 -514.0752 0.0000 20246.1909 4354.3653 34094.7036 298.2464 29740.3383 34136.2200 299.4919 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 2957.1779 3487.1972 3302.1371 340.8655 -38.1427 -483.3653 0.0000 20191.3182 4302.1228 34059.3107 294.6681 29757.1879 34101.8598 299.8678 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 2995.7495 3422.4350 3270.3844 348.7773 -38.1629 -524.9650 0.0000 20236.7057 4297.5203 34008.4443 294.3529 29710.9240 34041.3171 298.8004 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 2966.6119 3383.0618 3306.0384 343.5044 -37.2461 -537.6951 0.0000 20243.2239 4348.3912 34015.8903 297.8372 29667.4991 34057.1991 297.0359 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 2928.5162 3411.7672 3336.1802 342.5706 -39.1515 -537.4622 0.0000 20208.8206 4382.2116 34033.4527 300.1537 29651.2411 34074.7875 297.3854 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: 2210.52, 0.0138776/step Wall: 2224.16, 0.0139636/step, 0.166787 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 2949.5098 3476.1284 3273.7722 347.0645 -40.9948 -556.1710 0.0000 20266.8458 4370.6558 34086.8107 299.3622 29716.1549 34127.9369 298.9940 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 2940.0251 3488.0245 3291.4678 341.5483 -39.7982 -465.1984 0.0000 20186.9091 4377.0516 34120.0298 299.8003 29742.9782 34158.9977 301.6355 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 2947.9155 3426.4046 3357.8017 377.3995 -39.8482 -509.2009 0.0000 20218.7776 4455.4170 34234.6667 305.1678 29779.2498 34272.6390 304.5050 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 2935.1521 3456.2549 3303.5836 375.8609 -37.2391 -478.8925 0.0000 20225.5183 4394.4312 34174.6693 300.9907 29780.2382 34213.2724 304.0514 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 2987.3931 3410.0210 3319.1087 343.5065 -39.8506 -532.7751 0.0000 20250.2778 4419.7373 34157.4186 302.7240 29737.6813 34194.3518 303.4270 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 2964.9903 3427.7999 3323.1341 356.3440 -38.1426 -549.8534 0.0000 20252.6719 4387.5522 34124.4963 300.5195 29736.9441 34164.2755 301.3098 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 2956.7288 3454.9762 3298.7812 322.7083 -38.5023 -581.1412 0.0000 20268.9927 4376.6390 34059.1828 299.7720 29682.5438 34100.6935 300.2956 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 2904.4103 3377.8695 3310.3548 342.3392 -37.3505 -491.2940 0.0000 20250.0457 4345.6138 34001.9887 297.6470 29656.3749 34042.0321 298.2191 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 2881.0760 3508.3566 3269.1935 334.3527 -36.5886 -530.7542 0.0000 20250.6529 4374.8954 34051.1842 299.6526 29676.2888 34094.1621 298.9349 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 2935.3873 3477.6046 3272.1519 345.6636 -38.6675 -581.0414 0.0000 20277.5162 4318.7479 34007.3626 295.8068 29688.6147 34048.9878 298.3779 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: 2224.14, 0.0136233/step Wall: 2237.87, 0.0137041/step, 0.159881 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 2873.3249 3407.2842 3287.5531 355.3309 -36.5791 -575.8286 0.0000 20307.9237 4404.5519 34023.5610 301.6839 29619.0091 34069.5090 299.1118 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 2885.0896 3466.2840 3283.1989 345.6795 -38.7556 -546.6369 0.0000 20262.0443 4345.6906 34002.5943 297.6522 29656.9038 34048.9478 296.6776 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 2950.0147 3396.8742 3263.5496 341.6693 -38.1016 -570.2868 0.0000 20323.3526 4381.7788 34048.8507 300.1240 29667.0719 34089.7044 297.9881 LDB: ============= START OF LOAD BALANCING ============== 2242.07 LDB: ============== END OF LOAD BALANCING =============== 2242.07 LDB: =============== DONE WITH MIGRATION ================ 2242.07 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 2873.0743 3442.7564 3275.6221 366.2199 -37.8112 -482.9799 0.0000 20261.1952 4336.6095 34034.6864 297.0302 29698.0769 34068.2289 298.7952 LDB: ============= START OF LOAD BALANCING ============== 2243.45 LDB: ============== END OF LOAD BALANCING =============== 2243.45 LDB: =============== DONE WITH MIGRATION ================ 2243.45 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 2946.8409 3425.7163 3307.4682 349.5335 -37.4484 -542.2703 0.0000 20245.5588 4337.2922 34032.6912 297.0770 29695.3990 34073.1268 298.7760 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 2926.7917 3410.8652 3288.8894 340.4072 -38.8287 -524.2484 0.0000 20279.6932 4372.4578 34056.0273 299.4856 29683.5696 34095.8803 297.6766 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 2928.7348 3426.9527 3294.1706 346.9984 -38.5197 -546.8402 0.0000 20294.6739 4381.7733 34087.9438 300.1237 29706.1705 34130.2334 300.4610 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 2897.3014 3485.1165 3254.3572 349.6454 -38.1915 -505.6406 0.0000 20247.7863 4423.5290 34113.9039 302.9837 29690.3749 34152.3960 300.5290 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 2958.1130 3447.8995 3281.0018 358.5593 -38.3695 -535.8196 0.0000 20260.5638 4383.7924 34115.7407 300.2620 29731.9483 34146.2227 301.7979 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 2904.2822 3444.8816 3266.2689 335.3007 -37.6694 -493.0405 0.0000 20252.0229 4389.4919 34061.5384 300.6523 29672.0465 34103.7744 299.5811 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: 2237.69, 0.0135522/step Wall: 2251.5, 0.013633/step, 0.155265 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 2966.2341 3438.5424 3279.7061 361.1018 -38.1014 -560.5855 0.0000 20260.8747 4307.6012 34015.3733 295.0434 29707.7721 34058.8084 299.4810 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 2930.9425 3438.6820 3252.1938 338.8666 -37.4061 -588.0954 0.0000 20264.0373 4385.6293 33984.8499 300.3878 29599.2207 34025.8674 297.6317 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 2991.1312 3435.9812 3288.5026 360.0899 -37.1204 -553.4475 0.0000 20232.4343 4348.8313 34066.4026 297.8674 29717.5713 34107.6127 298.2318 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 2939.4929 3474.2730 3308.5257 344.6851 -37.4593 -487.5906 0.0000 20214.7864 4335.8577 34092.5709 296.9787 29756.7132 34128.4328 299.6420 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 2991.0258 3449.3846 3293.9705 354.3404 -37.9642 -554.5263 0.0000 20252.1224 4362.0229 34110.3762 298.7709 29748.3533 34149.2548 301.5882 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 2955.1915 3415.2971 3295.0955 349.6002 -38.7858 -514.2238 0.0000 20256.0792 4368.6533 34086.9071 299.2250 29718.2538 34125.3870 300.0549 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 3012.9707 3501.1064 3266.1697 374.1687 -40.1431 -586.0174 0.0000 20221.8279 4362.1492 34112.2321 298.7795 29750.0828 34151.7290 301.0369 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 2982.5238 3407.3108 3293.0228 360.7958 -38.1791 -520.2289 0.0000 20237.8238 4401.1188 34124.1878 301.4487 29723.0690 34162.1741 301.3450 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 2925.4705 3475.2577 3281.3561 326.1649 -37.9969 -490.8447 0.0000 20202.6609 4383.6313 34065.6997 300.2509 29682.0684 34104.5741 300.1549 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 2897.0631 3495.8322 3287.5815 364.7664 -38.3710 -474.9397 0.0000 20205.4709 4387.3312 34124.7346 300.5044 29737.4034 34162.7418 301.4667 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: 2251.31, 0.0136141/step Wall: 2265.2, 0.0136972/step, 0.152191 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 2931.4199 3522.9001 3275.4671 357.4224 -36.9929 -562.1898 0.0000 20185.4719 4424.8131 34098.3120 303.0716 29673.4989 34142.9519 301.2630 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 2975.5750 3415.0841 3307.1180 329.9637 -39.3029 -578.3389 0.0000 20262.3544 4392.0616 34064.5151 300.8284 29672.4534 34106.9474 300.8638 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 2959.0644 3469.2497 3291.1351 352.2345 -39.4048 -544.6718 0.0000 20247.8860 4409.4803 34144.9733 302.0214 29735.4930 34188.9854 301.3859 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 2987.1656 3500.3397 3275.8376 324.4271 -39.9549 -563.5896 0.0000 20252.7188 4434.8661 34171.8104 303.7602 29736.9443 34216.0114 304.0942 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 2956.1520 3442.7260 3287.4255 335.0518 -40.6647 -540.3630 0.0000 20268.4309 4469.4874 34178.2458 306.1315 29708.7583 34220.9260 302.4048 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 2930.6563 3513.2468 3271.8069 333.4655 -40.4152 -584.1060 0.0000 20256.1522 4472.2555 34153.0620 306.3211 29680.8065 34195.2876 303.5492 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 2952.4410 3451.9586 3296.5449 349.5578 -38.8652 -454.6830 0.0000 20206.1239 4350.6781 34113.7561 297.9939 29763.0780 34151.4699 301.7216 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 2923.7491 3451.0458 3291.6960 363.4649 -38.2237 -484.0039 0.0000 20206.2758 4361.3822 34075.3863 298.7270 29714.0041 34106.6026 300.7437 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 2894.2524 3424.4969 3280.6568 358.2574 -35.9530 -471.4558 0.0000 20223.8331 4356.4898 34030.5777 298.3919 29674.0879 34069.4965 300.2177 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 2957.3502 3506.4433 3286.2909 330.8082 -37.0011 -531.2120 0.0000 20214.9964 4333.2375 34060.9135 296.7993 29727.6760 34102.2910 301.0895 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: 2265.02, 0.013715/step Wall: 2279, 0.0138001/step, 0.149501 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 2963.9660 3425.1457 3301.5368 351.6195 -38.0330 -530.6926 0.0000 20237.9313 4306.0095 34017.4831 294.9343 29711.4736 34057.3326 298.1806 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 2933.3247 3433.6214 3293.6601 373.8853 -37.7680 -494.9683 0.0000 20204.1943 4345.4629 34051.4124 297.6366 29705.9495 34089.0504 298.5190 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 2914.7981 3522.6156 3261.8334 337.9771 -38.7738 -511.2412 0.0000 20220.3755 4359.7822 34067.3668 298.6174 29707.5847 34104.4612 299.3242 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 2955.1139 3441.6638 3274.8707 345.2905 -37.7927 -460.1832 0.0000 20194.7476 4316.2287 34029.9393 295.6343 29713.7106 34072.4318 299.5978 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 2944.6271 3475.0051 3308.3414 341.2226 -36.0768 -558.4104 0.0000 20206.7394 4391.3877 34072.8359 300.7822 29681.4482 34114.6441 298.9830 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 2966.4817 3471.8326 3298.8373 358.5245 -37.9215 -524.2911 0.0000 20220.6417 4407.1021 34161.2074 301.8585 29754.1053 34204.3624 302.1385 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 2916.9905 3474.8911 3298.7384 337.5467 -38.2894 -504.8677 0.0000 20229.3512 4421.0407 34135.4014 302.8132 29714.3607 34175.2173 304.2373 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 2898.5594 3436.9529 3303.4937 340.7645 -37.4132 -476.9334 0.0000 20206.5105 4452.2876 34124.2219 304.9535 29671.9344 34164.3920 302.6669 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 2957.6453 3433.3069 3300.2907 344.5319 -38.3903 -513.2981 0.0000 20214.7216 4404.0316 34102.8396 301.6482 29698.8080 34144.3404 301.4785 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 2951.2309 3484.5174 3294.1817 333.3830 -37.1914 -474.8465 0.0000 20215.8121 4398.1357 34165.2229 301.2444 29767.0872 34203.7055 301.5034 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: 2278.55, 0.0135269/step Wall: 2292.61, 0.0136099/step, 0.14366 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 3007.9267 3449.5995 3299.9760 354.4012 -37.2937 -542.1686 0.0000 20242.6124 4424.6835 34199.7370 303.0627 29775.0535 34239.3989 303.5796 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 2931.3694 3474.6747 3295.1592 343.4005 -38.5946 -474.7516 0.0000 20210.6149 4480.2420 34222.1144 306.8682 29741.8724 34257.7023 304.4078 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 2980.1207 3433.6922 3283.1991 328.6417 -37.6116 -535.2406 0.0000 20264.7077 4413.0091 34130.5182 302.2631 29717.5090 34169.7193 302.4284 LDB: ============= START OF LOAD BALANCING ============== 2296.79 LDB: ============== END OF LOAD BALANCING =============== 2296.79 LDB: =============== DONE WITH MIGRATION ================ 2296.79 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 2930.2069 3520.0336 3324.7736 348.1829 -38.0248 -556.2622 0.0000 20238.2425 4357.2773 34124.4297 298.4459 29767.1525 34171.0703 302.3623 LDB: ============= START OF LOAD BALANCING ============== 2298.18 LDB: ============== END OF LOAD BALANCING =============== 2298.18 LDB: =============== DONE WITH MIGRATION ================ 2298.18 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 2956.8163 3480.0857 3318.3900 357.0974 -38.7777 -506.9294 0.0000 20190.9206 4365.5793 34123.1823 299.0145 29757.6030 34166.5582 301.6662 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 2922.9182 3465.0435 3302.1761 355.4430 -38.0834 -508.7373 0.0000 20208.2930 4402.7708 34109.8239 301.5619 29707.0531 34149.9885 301.6265 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 3021.3695 3477.6358 3311.9367 346.7618 -39.7377 -541.8225 0.0000 20248.0868 4356.4734 34180.7039 298.3908 29824.2304 34219.1803 302.7286 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 2983.2526 3401.3168 3293.5205 348.5406 -39.1364 -518.0857 0.0000 20251.9159 4404.9265 34126.2508 301.7095 29721.3243 34171.4168 303.3936 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 2879.8302 3482.5705 3291.1899 356.8144 -37.7137 -544.3659 0.0000 20234.2459 4365.2723 34027.8435 298.9935 29662.5712 34060.1212 298.8231 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 2939.1185 3459.7487 3281.6576 342.6232 -37.3710 -518.4924 0.0000 20225.7328 4291.7769 33984.7941 293.9595 29693.0172 34027.7825 296.8153 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: 2292.15, 0.0136056/step Wall: 2306.29, 0.0136868/step, 0.14067 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 2916.8129 3456.0334 3302.6938 334.1046 -38.9056 -481.9597 0.0000 20205.9241 4360.9049 34055.6084 298.6943 29694.7035 34094.1574 297.1893 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 2918.4835 3450.8402 3301.0848 362.1986 -38.4617 -497.4099 0.0000 20245.7880 4315.4475 34057.9710 295.5808 29742.5235 34094.8193 299.4255 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 2931.3793 3367.7954 3315.2475 335.2264 -39.7571 -499.5239 0.0000 20270.0459 4385.4144 34065.8278 300.3731 29680.4134 34109.8547 299.3151 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 2890.6881 3479.3802 3290.3435 344.8883 -38.7174 -531.2795 0.0000 20269.9755 4396.7847 34102.0633 301.1519 29705.2787 34145.7505 300.0708 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 2949.4054 3425.3276 3318.1093 348.5247 -37.8339 -515.0519 0.0000 20230.0178 4322.2450 34040.7442 296.0464 29718.4991 34081.5100 298.7629 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 2867.2673 3465.9922 3286.0914 338.3974 -37.1101 -517.4015 0.0000 20237.8905 4384.6401 34025.7672 300.3200 29641.1271 34066.9026 298.6002 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 2948.4295 3425.3994 3276.9112 344.7961 -39.0456 -528.7516 0.0000 20258.6875 4399.1620 34085.5884 301.3147 29686.4264 34119.9360 300.6252 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 2963.3672 3537.7602 3308.3904 365.0849 -38.6030 -587.0125 0.0000 20227.0565 4258.0581 34034.1018 291.6500 29776.0437 34073.2950 299.1211 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 2920.9963 3530.0008 3274.8688 330.8880 -39.3979 -517.8041 0.0000 20182.9890 4364.6979 34047.2389 298.9541 29682.5410 34085.7880 298.5282 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 2948.2341 3408.8449 3287.5412 351.8399 -38.4361 -537.8353 0.0000 20230.2763 4355.4998 34005.9649 298.3241 29650.4651 34043.2247 299.0373 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: 2305.79, 0.0136418/step Wall: 2320.02, 0.013725/step, 0.13725 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 2932.5684 3452.8390 3288.3161 334.1592 -39.3777 -528.6908 0.0000 20243.1052 4316.3167 33999.2360 295.6403 29682.9193 34039.5902 298.1956 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 2915.9492 3405.4966 3277.9616 360.3871 -38.3282 -536.4502 0.0000 20276.3002 4387.1157 34048.4320 300.4896 29661.3163 34087.9885 296.6125 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 2951.7745 3435.3974 3289.1605 348.1825 -39.9098 -555.6058 0.0000 20261.9925 4345.2474 34036.2392 297.6219 29690.9918 34077.3069 299.7237 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 2926.3491 3485.9919 3310.8076 360.4096 -39.7735 -545.1770 0.0000 20216.0463 4381.5011 34096.1551 300.1050 29714.6540 34135.7125 299.5092 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 2911.6638 3487.3295 3261.3435 339.2797 -37.8490 -523.8956 0.0000 20180.1136 4429.1824 34047.1679 303.3709 29617.9855 34090.9569 300.2566 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 2948.1910 3427.0264 3303.9716 342.8807 -38.5779 -567.3769 0.0000 20235.9250 4452.3383 34104.3784 304.9569 29652.0401 34147.6887 300.7631 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 2876.9429 3448.9503 3302.1131 336.7775 -38.3755 -523.8992 0.0000 20224.3538 4457.5517 34084.4147 305.3140 29626.8629 34131.3051 300.0760 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 2930.3098 3476.6604 3297.0988 351.4560 -38.7657 -513.7520 0.0000 20203.7730 4379.2093 34085.9897 299.9481 29706.7804 34126.9747 301.3477 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 2946.7809 3447.4496 3309.2832 345.8877 -36.9582 -596.7582 0.0000 20259.1198 4399.8437 34074.6485 301.3614 29674.8048 34117.7700 300.6266 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 2907.3882 3501.5155 3281.6148 335.6970 -36.6842 -534.0510 0.0000 20199.3788 4413.6850 34068.5442 302.3094 29654.8591 34108.3308 300.1552 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: 2319.34, 0.013548/step Wall: 2333.65, 0.0136308/step, 0.132521 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 2831.2373 3439.5669 3281.4236 366.6219 -36.9291 -510.5398 0.0000 20191.9182 4419.5587 33982.8577 302.7117 29563.2990 34024.3218 297.2536 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 2938.5647 3415.6833 3254.1086 335.9971 -36.9051 -562.0942 0.0000 20254.9438 4369.5029 33969.8012 299.2832 29600.2983 34013.0018 297.5655 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 2948.0423 3432.3578 3264.9662 327.6975 -39.3998 -533.7583 0.0000 20253.4425 4357.4254 34010.7737 298.4560 29653.3483 34046.7276 296.9440 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 2944.6129 3470.1904 3285.3954 332.0876 -38.6894 -577.9156 0.0000 20263.0362 4370.8586 34049.5760 299.3761 29678.7175 34092.2237 299.0350 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 2926.7234 3466.7257 3295.7840 355.8468 -39.7233 -493.5391 0.0000 20220.2763 4264.7131 33996.8068 292.1058 29732.0937 34034.3867 298.1688 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 2957.9204 3459.5049 3305.6214 349.5330 -39.4031 -551.1205 0.0000 20209.1030 4377.7603 34068.9193 299.8488 29691.1590 34108.4188 298.8732 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 2989.4883 3359.4045 3291.9812 334.7658 -38.0243 -509.7311 0.0000 20236.1111 4365.6924 34029.6878 299.0222 29663.9954 34064.0066 298.4967 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 2889.5185 3394.5408 3308.2106 337.9809 -39.5400 -526.8746 0.0000 20237.2875 4385.2830 33986.4067 300.3641 29601.1238 34026.2856 298.7857 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 2902.5365 3389.5576 3309.8129 350.8444 -40.1332 -525.1059 0.0000 20247.7562 4307.6083 33942.8768 295.0438 29635.2685 33984.3345 296.9810 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 2840.9723 3394.4884 3309.1161 327.1765 -39.5310 -529.6095 0.0000 20263.5630 4449.2626 34015.4384 304.7463 29566.1758 34058.1683 297.5709 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: 2333.01, 0.0136638/step Wall: 2347.4, 0.0137461/step, 0.129825 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 2926.7346 3450.0669 3334.0936 358.9025 -38.1143 -582.6326 0.0000 20271.3270 4294.8571 34015.2348 294.1705 29720.3778 34049.9436 296.9668 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 2967.6585 3384.3662 3282.8001 344.1320 -39.5847 -515.5051 0.0000 20266.1672 4346.5385 34036.5724 297.7103 29690.0340 34072.9573 298.5867 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 2932.7137 3495.3544 3296.1704 355.1967 -38.5975 -570.4539 0.0000 20232.0244 4302.0660 34004.4742 294.6642 29702.4082 34047.5501 298.4150 LDB: ============= START OF LOAD BALANCING ============== 2351.6 LDB: ============== END OF LOAD BALANCING =============== 2351.6 LDB: =============== DONE WITH MIGRATION ================ 2351.6 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 2901.5974 3448.3761 3284.6633 343.2633 -38.1585 -475.4666 0.0000 20186.8931 4382.1656 34033.3337 300.1505 29651.1680 34063.3281 297.6918 LDB: ============= START OF LOAD BALANCING ============== 2352.95 LDB: ============== END OF LOAD BALANCING =============== 2352.95 LDB: =============== DONE WITH MIGRATION ================ 2352.95 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 2948.4208 3522.3577 3317.1006 341.0082 -39.6099 -612.3385 0.0000 20235.2672 4345.0138 34057.2198 297.6059 29712.2061 34098.3453 297.2403 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 2981.3747 3465.0119 3301.8168 353.8276 -38.6728 -562.0881 0.0000 20223.2594 4314.8080 34039.3377 295.5370 29724.5296 34075.6698 297.8432 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 2931.2937 3441.8494 3283.9757 341.1135 -39.6199 -482.5798 0.0000 20191.0830 4320.8970 33988.0126 295.9540 29667.1155 34027.7287 298.1741 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 2939.7628 3391.5108 3269.0148 363.7803 -38.3979 -526.8489 0.0000 20179.5316 4360.2825 33938.6359 298.6517 29578.3534 33982.9107 296.8416 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 2914.8177 3399.3790 3340.0927 362.6203 -39.5712 -582.0528 0.0000 20209.9942 4361.2872 33966.5672 298.7205 29605.2800 34004.6446 295.9337 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 2934.7014 3360.4581 3311.3245 374.9358 -39.1203 -536.5685 0.0000 20259.2249 4330.0503 33995.0062 296.5810 29664.9559 34036.1452 297.9111 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: 2346.52, 0.0135106/step Wall: 2360.99, 0.0135934/step, 0.124606 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 2986.4435 3429.3672 3283.4811 360.4239 -38.4763 -541.5689 0.0000 20284.6204 4278.8035 34043.0944 293.0709 29764.2909 34083.1745 296.5065 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 2898.5278 3435.5325 3277.6995 338.0389 -39.0710 -527.8077 0.0000 20248.1795 4441.1938 34072.2932 304.1936 29631.0995 34108.8708 299.4267 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 2941.3580 3467.9295 3298.0337 325.4553 -38.6661 -537.7577 0.0000 20233.5640 4402.3660 34092.2828 301.5341 29689.9168 34136.4980 299.4510 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 2959.2669 3497.3378 3292.2242 335.1322 -38.2968 -515.5520 0.0000 20193.3782 4376.3969 34099.8874 299.7554 29723.4906 34140.6691 300.8320 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 2895.7628 3465.0154 3262.7812 352.5547 -38.0310 -469.8056 0.0000 20198.8320 4404.2449 34071.3544 301.6628 29667.1095 34109.5979 301.1160 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 2923.2590 3394.2154 3303.8308 328.9103 -39.5918 -524.7551 0.0000 20239.9368 4384.5714 34010.3769 300.3153 29625.8054 34048.6265 298.1237 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 2981.3522 3469.1946 3296.6017 325.1575 -39.9103 -493.8252 0.0000 20217.7295 4261.7139 34018.0138 291.9004 29756.2999 34054.9684 296.5097 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 2935.2617 3529.8273 3280.3422 354.3022 -39.1627 -548.0267 0.0000 20183.6725 4309.9297 34006.1462 295.2028 29696.2165 34049.3414 299.6139 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 2953.7869 3533.2806 3270.1569 357.3317 -36.5637 -527.7572 0.0000 20172.5012 4312.2874 34035.0238 295.3643 29722.7364 34071.8544 297.9512 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 2908.7259 3478.5317 3258.0799 341.6523 -38.3195 -530.9104 0.0000 20220.1957 4322.8079 33960.7634 296.0849 29637.9555 34001.1964 297.5032 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: 2360.07, 0.0135574/step Wall: 2374.63, 0.0136407/step, 0.121251 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 2872.9591 3413.0103 3290.2635 347.0299 -38.9542 -491.2033 0.0000 20280.1601 4346.4731 34019.7385 297.7058 29673.2654 34057.1542 298.0590 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 2923.5734 3507.9614 3307.9488 347.4882 -37.8634 -600.9621 0.0000 20238.8421 4377.6971 34064.6857 299.8445 29686.9885 34107.2213 297.8415 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 2928.7409 3478.9474 3246.9660 349.3658 -38.2643 -513.4763 0.0000 20229.9126 4351.8725 34034.0646 298.0757 29682.1921 34074.1521 299.3401 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 2931.1051 3457.2877 3267.4331 333.1690 -37.5976 -508.4950 0.0000 20236.1985 4407.4992 34086.5999 301.8857 29679.1007 34126.7400 300.3222 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 2909.3247 3446.9413 3281.5929 335.1501 -36.8610 -519.4182 0.0000 20271.5164 4343.3691 34031.6153 297.4932 29688.2462 34067.2943 299.8030 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 2964.8935 3497.5165 3254.6438 358.0722 -39.2372 -599.7823 0.0000 20210.2716 4419.5957 34065.9738 302.7143 29646.3780 34115.3040 299.2185 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 2956.1298 3501.2218 3280.8261 344.3374 -38.6841 -517.6759 0.0000 20184.2444 4290.9996 34001.3991 293.9063 29710.3995 34041.1826 300.9700 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 2981.6624 3431.4045 3285.3262 345.1176 -39.7474 -510.9687 0.0000 20195.7940 4386.2252 34074.8138 300.4286 29688.5886 34118.2738 300.3870 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 2932.9100 3450.0216 3285.4599 323.3191 -38.0646 -502.0028 0.0000 20208.9582 4415.8153 34076.4166 302.4553 29660.6013 34117.4635 300.5340 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 2991.7264 3392.6125 3277.6160 335.5924 -39.4361 -552.4938 0.0000 20285.1701 4373.2999 34064.0873 299.5433 29690.7874 34106.7895 300.6481 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: 2373.74, 0.0136701/step Wall: 2388.38, 0.0137516/step, 0.118416 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 2932.7462 3408.0411 3278.9969 352.4462 -37.8274 -522.2475 0.0000 20242.7828 4341.9549 33996.8932 297.3964 29654.9383 34035.5424 299.5938 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 2924.0368 3485.5915 3284.1427 343.1438 -39.2480 -549.1779 0.0000 20235.1255 4358.8901 34042.5045 298.5563 29683.6144 34080.7583 297.9946 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 2939.8173 3449.4262 3267.8622 350.3803 -36.8328 -502.6954 0.0000 20215.8895 4297.0297 33980.8769 294.3193 29683.8472 34017.7091 298.1114 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 2926.9881 3364.7945 3287.4657 349.0719 -38.5709 -549.0547 0.0000 20243.6444 4360.8973 33945.2363 298.6938 29584.3390 33983.3777 295.9534 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 2883.4216 3392.4977 3317.3567 367.4035 -39.5680 -539.1169 0.0000 20257.7325 4363.4567 34003.1838 298.8691 29639.7270 34044.4714 297.6042 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 2910.8677 3398.4511 3289.4438 366.6925 -38.2898 -512.8596 0.0000 20221.0396 4403.1175 34038.4629 301.5856 29635.3453 34079.6407 298.9399 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 2916.9629 3418.9174 3307.0969 358.4192 -37.6864 -537.1404 0.0000 20224.4451 4372.3805 34023.3951 299.4803 29651.0146 34061.9306 298.6861 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 3010.6125 3449.7038 3282.6009 348.1469 -37.9563 -558.6576 0.0000 20178.0080 4382.3886 34054.8467 300.1658 29672.4581 34094.5925 298.9402 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 2973.0911 3469.2249 3287.6148 351.9927 -37.7158 -525.1678 0.0000 20210.5267 4384.4310 34113.9976 300.3057 29729.5666 34148.4431 301.0961 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 2971.0710 3473.3906 3274.3081 352.5975 -37.4984 -571.7414 0.0000 20244.5642 4443.5443 34150.2359 304.3546 29706.6915 34193.7202 302.2654 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: 2387.4, 0.0136515/step Wall: 2402.12, 0.0137346/step, 0.114455 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 2952.7781 3513.7534 3277.6944 361.9906 -37.6887 -561.2416 0.0000 20263.2603 4378.0254 34148.5718 299.8670 29770.5464 34187.5192 303.0850 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 2900.5251 3422.3232 3350.6989 346.9655 -37.2079 -533.9939 0.0000 20247.6807 4416.5495 34113.5411 302.5056 29696.9916 34155.8550 303.1623 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 2944.6739 3450.9996 3271.0712 351.1950 -36.9125 -499.6884 0.0000 20191.2503 4448.0019 34120.5910 304.6599 29672.5891 34162.5138 302.7716 LDB: ============= START OF LOAD BALANCING ============== 2406.35 LDB: ============== END OF LOAD BALANCING =============== 2406.35 LDB: =============== DONE WITH MIGRATION ================ 2406.35 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 2996.1494 3427.9475 3296.6777 321.8825 -38.2159 -544.8699 0.0000 20247.3431 4317.0947 34024.0091 295.6936 29706.9144 34065.6734 300.5750 LDB: ============= START OF LOAD BALANCING ============== 2407.81 LDB: ============== END OF LOAD BALANCING =============== 2407.81 LDB: =============== DONE WITH MIGRATION ================ 2407.81 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 2959.9981 3434.7510 3289.8379 353.7179 -38.0685 -588.2688 0.0000 20245.4367 4366.3214 34023.7258 299.0653 29657.4044 34065.4298 298.5053 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 2941.0365 3459.6969 3308.8524 324.4254 -37.3732 -520.3592 0.0000 20253.1229 4315.0873 34044.4889 295.5561 29729.4016 34083.6298 298.9258 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 2892.2093 3507.7492 3270.4185 340.0781 -38.8933 -515.9213 0.0000 20261.5427 4432.2375 34149.4206 303.5801 29717.1831 34190.7049 301.4769 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 2945.3966 3478.9364 3288.2542 351.4821 -39.4999 -490.0255 0.0000 20210.7036 4414.4518 34159.6993 302.3619 29745.2475 34196.7841 301.5319 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 2951.9544 3421.1303 3333.1342 342.9125 -38.8805 -514.8728 0.0000 20203.0038 4390.1601 34088.5421 300.6981 29698.3820 34129.0167 301.6236 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 2891.6698 3529.2079 3292.7025 353.1053 -38.1781 -532.4573 0.0000 20230.2146 4371.5355 34097.8001 299.4224 29726.2647 34139.9128 300.7826 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: 2401.24, 0.0138422/step Wall: 2416.04, 0.0139248/step, 0.112172 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 2916.0401 3466.7378 3288.3836 346.0588 -38.2846 -539.5186 0.0000 20272.5457 4320.0133 34031.9760 295.8935 29711.9627 34071.5991 300.0337 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 2894.8579 3468.0083 3318.1205 358.8484 -39.2417 -496.6876 0.0000 20205.9740 4415.9438 34125.8237 302.4641 29709.8799 34160.4482 301.7906 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 2942.8429 3429.9778 3299.9513 340.7727 -38.9278 -522.2572 0.0000 20243.3892 4430.6143 34126.3632 303.4690 29695.7489 34167.2888 302.3008 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 2907.0543 3481.5617 3304.3950 358.0402 -38.5137 -510.4477 0.0000 20247.2652 4351.2233 34100.5782 298.0312 29749.3550 34135.7025 301.3453 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 2897.9062 3519.0158 3333.2118 338.2149 -38.6642 -563.2113 0.0000 20256.4304 4376.5476 34119.4514 299.7657 29742.9038 34163.8068 301.8125 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 2941.0008 3415.7266 3284.8779 349.0426 -38.1100 -468.5359 0.0000 20258.1202 4366.5743 34108.6966 299.0826 29742.1222 34150.7324 301.8676 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 2929.2346 3478.2320 3295.5641 337.3577 -38.0367 -525.8644 0.0000 20238.7188 4326.3592 34041.5652 296.3282 29715.2061 34080.9695 300.2539 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 2913.4638 3545.2832 3263.6317 345.5292 -36.9038 -530.6014 0.0000 20167.2559 4362.1153 34029.7738 298.7772 29667.6585 34073.8820 297.1612 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 2917.8641 3482.7966 3257.9119 329.7725 -37.0863 -538.2677 0.0000 20183.8226 4357.9073 33954.7209 298.4890 29596.8137 33998.6730 298.0975 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 2978.1190 3454.0808 3258.4944 334.0396 -37.4340 -494.0443 0.0000 20215.4553 4288.3951 33997.1058 293.7279 29708.7107 34034.9492 298.7031 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: 2415.19, 0.013948/step Wall: 2430.07, 0.0140323/step, 0.10914 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 2877.3767 3485.0719 3288.4823 326.9861 -37.6331 -559.3031 0.0000 20229.0829 4389.9529 34000.0167 300.6839 29610.0638 34041.8346 298.1104 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 2875.7877 3488.5965 3320.4354 328.6774 -37.3500 -524.8049 0.0000 20229.5166 4346.5558 34027.4146 297.7115 29680.8587 34067.1554 297.0557 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 2915.4280 3427.3579 3256.5256 339.6508 -37.8166 -500.6494 0.0000 20232.3479 4313.5979 33946.4422 295.4541 29632.8442 33978.2822 296.0921 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 2916.4237 3406.2842 3294.0487 352.2837 -37.1890 -512.0571 0.0000 20188.8762 4307.9691 33916.6395 295.0686 29608.6704 33957.3515 295.6653 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 2821.9388 3393.5985 3330.7887 352.6967 -37.2362 -467.8317 0.0000 20208.0045 4321.2041 33923.1633 295.9751 29601.9592 33965.0833 294.7481 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 2927.5608 3423.9885 3319.1455 340.3542 -37.2616 -589.8268 0.0000 20230.7821 4305.5206 33920.2634 294.9008 29614.7428 33958.9588 294.7851 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 2950.0795 3421.8744 3263.6765 330.5973 -39.1159 -536.3417 0.0000 20253.6550 4344.2927 33988.7178 297.5565 29644.4251 34030.2922 295.8767 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 2926.8044 3466.8545 3291.7247 337.1623 -37.8777 -560.4318 0.0000 20220.4601 4299.6911 33944.3876 294.5016 29644.6965 33983.0909 295.9681 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 2934.1126 3453.6266 3278.0597 353.2680 -38.8237 -529.7016 0.0000 20193.2601 4310.2192 33954.0209 295.2227 29643.8017 33991.2973 294.9855 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 2936.1773 3396.3062 3276.1274 351.0277 -38.9656 -479.7669 0.0000 20188.4341 4327.3854 33956.7255 296.3984 29629.3401 34000.1522 294.9277 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: 2428.96, 0.013769/step Wall: 2443.92, 0.01385/step, 0.103875 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 2834.3984 3381.7199 3300.3703 352.3350 -38.6949 -454.7113 0.0000 20239.7465 4302.9910 33918.1549 294.7276 29615.1639 33953.1848 295.8595 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 2894.7632 3462.5207 3278.7699 342.5059 -38.1169 -498.9812 0.0000 20241.7869 4264.6433 33947.8917 292.1010 29683.2484 33985.9043 294.5609 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 3014.1606 3472.3915 3293.1271 345.9534 -36.6023 -609.3601 0.0000 20190.8896 4342.1531 34012.7129 297.4099 29670.5598 34055.1159 297.7463 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 2904.7529 3515.7754 3264.1123 355.2581 -37.4302 -531.8786 0.0000 20200.8058 4374.2829 34045.6787 299.6106 29671.3958 34085.3221 298.8051 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 2925.0799 3419.1332 3283.8357 348.8416 -38.2971 -498.2461 0.0000 20212.4511 4338.0765 33990.8748 297.1307 29652.7983 34031.9470 299.5504 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 2912.2223 3457.4823 3283.4527 336.7676 -37.4328 -544.2257 0.0000 20291.4796 4326.9488 34026.6948 296.3685 29699.7460 34062.9343 298.0081 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 2912.7593 3396.1069 3321.6549 342.4220 -36.5956 -503.7105 0.0000 20259.1266 4342.1220 34033.8856 297.4078 29691.7636 34073.3350 299.7922 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 2914.9285 3369.1134 3318.2294 336.5919 -37.4013 -481.3756 0.0000 20217.3381 4403.6406 34041.0650 301.6214 29637.4244 34077.0031 298.8698 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 2944.2683 3460.0832 3260.1409 347.7621 -36.9642 -580.7920 0.0000 20252.8513 4412.7806 34060.1302 302.2475 29647.3497 34096.5295 299.2214 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 2922.9532 3399.7284 3287.1744 358.0111 -37.7565 -511.6614 0.0000 20274.6494 4361.8981 34054.9968 298.7624 29693.0986 34091.1766 299.2738 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: 2442.74, 0.0137808/step Wall: 2457.79, 0.0138633/step, 0.100124 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 2880.4243 3440.5215 3275.9885 342.7837 -37.1676 -508.2718 0.0000 20245.2704 4386.7268 34026.2758 300.4630 29639.5490 34065.6196 299.0356 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 2864.9051 3437.0810 3289.7931 361.4961 -38.5523 -518.9165 0.0000 20287.0814 4383.4905 34066.3784 300.2413 29682.8880 34105.8935 299.0244 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 2933.6822 3481.5266 3288.8275 331.2811 -37.2560 -539.4549 0.0000 20234.6682 4337.9760 34031.2506 297.1238 29693.2747 34068.9240 300.0556 LDB: ============= START OF LOAD BALANCING ============== 2462.14 LDB: ============== END OF LOAD BALANCING =============== 2462.14 LDB: =============== DONE WITH MIGRATION ================ 2462.14 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 2924.6315 3488.0228 3253.8264 337.5530 -37.8903 -489.9615 0.0000 20192.4285 4405.0755 34073.6859 301.7197 29668.6104 34110.8676 299.1341 LDB: ============= START OF LOAD BALANCING ============== 2463.54 LDB: ============== END OF LOAD BALANCING =============== 2463.54 LDB: =============== DONE WITH MIGRATION ================ 2463.54 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 2942.7520 3466.4896 3282.0266 323.0779 -38.6110 -522.0321 0.0000 20225.8710 4378.6260 34058.2001 299.9081 29679.5741 34101.4652 300.4798 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 2942.4692 3455.6748 3284.4389 353.3787 -37.0986 -486.7165 0.0000 20224.2054 4335.8258 34072.1777 296.9766 29736.3519 34113.3843 299.3272 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 2942.7447 3465.9217 3272.0999 338.4543 -38.3058 -503.1797 0.0000 20185.5108 4314.6978 33977.9438 295.5294 29663.2460 34021.2858 298.5343 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 2936.9341 3420.3603 3292.0623 352.1494 -38.6410 -557.5305 0.0000 20234.6578 4331.6097 33971.6021 296.6878 29639.9924 34008.6911 297.6357 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 2939.6724 3378.0174 3260.2620 336.4598 -37.9739 -527.4297 0.0000 20259.6222 4356.4154 33965.0457 298.3868 29608.6302 34002.3456 296.6558 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 2977.4125 3405.8207 3283.8478 342.2538 -36.7466 -603.1400 0.0000 20273.7260 4407.6558 34050.8300 301.8965 29643.1742 34095.0062 297.1416 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: 2456.51, 0.013776/step Wall: 2471.64, 0.0138583/step, 0.0962382 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 2943.4487 3417.1178 3331.4431 345.9250 -37.3980 -523.3581 0.0000 20237.5252 4327.5845 34042.2882 296.4121 29714.7037 34081.6491 299.5534 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 2980.6307 3481.9094 3289.2971 340.9051 -39.2526 -563.9382 0.0000 20226.3796 4329.1660 34045.0970 296.5204 29715.9311 34087.5055 299.3595 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 2898.0718 3472.2960 3276.2334 342.8488 -38.7967 -516.2317 0.0000 20227.1954 4488.2891 34149.9060 307.4193 29661.6169 34194.3567 301.7581 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 2890.9953 3461.8516 3275.1289 350.4204 -39.2092 -486.7233 0.0000 20233.8747 4397.1300 34083.4684 301.1755 29686.3384 34127.7691 300.5059 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 2968.3506 3463.2672 3273.8943 339.9025 -38.0011 -556.4081 0.0000 20216.8693 4488.3553 34156.2299 307.4239 29667.8746 34198.6859 302.4135 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 2987.4608 3508.2670 3262.4398 352.2680 -38.3735 -553.7225 0.0000 20250.2221 4451.9136 34220.4753 304.9278 29768.5617 34263.6918 304.0788 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 2950.9914 3448.7839 3290.2042 325.4065 -37.8861 -461.3392 0.0000 20209.4922 4431.6824 34157.3353 303.5421 29725.6530 34196.9936 304.0209 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 2927.9381 3473.6504 3318.9613 328.0369 -38.9486 -494.4669 0.0000 20189.7793 4395.6076 34100.5581 301.0712 29704.9505 34138.0263 302.7309 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 2911.2538 3418.7527 3286.6861 360.5769 -37.9018 -501.9591 0.0000 20227.4152 4432.1237 34096.9474 303.5724 29664.8238 34138.4650 301.4900 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 2854.1652 3470.5618 3285.4013 346.3832 -39.7271 -482.5556 0.0000 20226.9219 4465.1385 34126.2893 305.8337 29661.1507 34167.8634 302.5629 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: 2470.24, 0.0137328/step Wall: 2485.46, 0.0138158/step, 0.0921054 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 2874.4666 3460.5995 3277.6849 360.9460 -37.9675 -500.0040 0.0000 20275.2403 4378.1647 34089.1304 299.8765 29710.9658 34128.8512 300.8624 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 2950.6450 3477.7711 3264.7583 331.0521 -38.5457 -501.7946 0.0000 20197.7623 4376.0741 34057.7226 299.7333 29681.6485 34098.8130 300.8320 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 2910.9868 3510.4266 3271.5224 354.3151 -38.6849 -540.9688 0.0000 20244.4510 4333.6825 34045.7307 296.8298 29712.0482 34081.2639 299.3499 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 2889.5549 3462.1364 3283.5516 349.8529 -37.4787 -511.5995 0.0000 20253.6314 4392.1624 34081.8115 300.8353 29689.6491 34120.4834 300.7625 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 2935.8169 3484.4878 3285.1312 320.6007 -36.2216 -511.5538 0.0000 20210.6217 4372.6243 34061.5072 299.4970 29688.8829 34107.0816 299.8013 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 2932.4091 3510.8008 3298.4431 335.9832 -39.4521 -559.1982 0.0000 20223.8620 4405.0986 34107.9464 301.7213 29702.8478 34151.0987 299.7853 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 2947.0586 3443.9093 3307.6650 342.5012 -40.5217 -461.3289 0.0000 20224.6231 4414.1643 34178.0707 302.3422 29763.9065 34217.1133 302.6542 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 2909.8956 3394.5582 3292.1509 342.4802 -37.6832 -452.7081 0.0000 20224.7813 4393.3064 34066.7813 300.9136 29673.4748 34106.1866 302.0474 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 2933.0609 3492.7595 3272.4009 346.5628 -37.7530 -521.1927 0.0000 20187.8307 4416.9909 34090.6601 302.5359 29673.6692 34125.1783 301.8621 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 2965.2064 3452.5025 3316.4159 352.1814 -38.0879 -522.9745 0.0000 20204.6407 4404.4962 34134.3808 301.6800 29729.8846 34173.3228 301.8855 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: 2484, 0.0137601/step Wall: 2499.3, 0.0138421/step, 0.0884359 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 2986.3899 3476.6887 3287.9179 354.4122 -39.0677 -558.2940 0.0000 20186.4664 4392.4005 34086.9139 300.8516 29694.5135 34125.0752 302.6169 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 2992.0882 3445.9280 3277.8215 338.4159 -38.6904 -581.3912 0.0000 20259.1802 4400.8107 34094.1630 301.4276 29693.3523 34137.2472 301.1379 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 2949.5752 3402.3266 3249.6416 330.8787 -35.7630 -492.1319 0.0000 20237.7598 4366.9120 34009.1989 299.1058 29642.2870 34048.8530 298.7788 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 2938.4192 3387.8675 3253.2066 348.6181 -36.8625 -506.8273 0.0000 20267.3627 4325.6135 33977.3979 296.2771 29651.7844 34014.1423 298.0464 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 2929.5860 3450.8818 3263.3811 344.7073 -37.6743 -490.3949 0.0000 20229.3385 4322.5409 34012.3664 296.0666 29689.8255 34051.4640 296.9378 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 2970.2195 3404.4772 3293.8397 349.0526 -37.2537 -533.2931 0.0000 20223.8603 4341.0977 34012.0003 297.3377 29670.9026 34051.0182 297.8320 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 2927.8258 3393.2725 3254.9847 335.5842 -38.6538 -489.3651 0.0000 20211.1593 4363.2080 33958.0155 298.8521 29594.8075 33999.0387 295.6043 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 2966.0588 3369.5983 3284.1728 346.7856 -37.4620 -501.5331 0.0000 20190.4101 4334.5927 33952.6232 296.8921 29618.0305 33993.1496 295.8271 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 2887.0962 3438.5291 3255.7476 338.8275 -37.3982 -476.5879 0.0000 20191.5177 4351.3170 33949.0491 298.0376 29597.7322 33989.4309 296.6596 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 2895.5963 3447.5222 3243.8331 329.7434 -37.7449 -514.3317 0.0000 20251.1212 4307.7967 33923.5364 295.0567 29615.7397 33960.1257 296.0567 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: 2498.26, 0.0142593/step Wall: 2513.65, 0.0143473/step, 0.0876782 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 2881.8288 3387.8410 3272.8390 365.7845 -36.1892 -519.8162 0.0000 20233.2599 4290.4969 33876.0447 293.8718 29585.5478 33908.0026 293.5760 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 2893.7364 3403.5839 3252.7083 339.4927 -37.8096 -499.7040 0.0000 20233.9935 4296.7739 33882.7751 294.3018 29586.0012 33919.5933 293.1776 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 2908.5480 3453.9583 3291.6441 339.2216 -38.3154 -505.2227 0.0000 20184.1567 4286.8820 33920.8727 293.6242 29633.9907 33960.6641 295.0008 LDB: ============= START OF LOAD BALANCING ============== 2518.22 LDB: ============== END OF LOAD BALANCING =============== 2518.22 LDB: =============== DONE WITH MIGRATION ================ 2518.22 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 2878.8454 3413.5543 3265.1211 323.1864 -37.8234 -502.4453 0.0000 20258.5076 4279.5629 33878.5089 293.1229 29598.9460 33912.5496 295.1642 LDB: ============= START OF LOAD BALANCING ============== 2519.63 LDB: ============== END OF LOAD BALANCING =============== 2519.63 LDB: =============== DONE WITH MIGRATION ================ 2519.63 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 2886.6654 3477.7091 3289.1226 327.9128 -37.2326 -512.6631 0.0000 20179.6912 4265.4350 33876.6403 292.1552 29611.2053 33909.4711 294.1258 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 2903.6301 3401.1279 3277.1979 326.0692 -36.0050 -474.7597 0.0000 20214.4057 4286.0079 33897.6740 293.5644 29611.6661 33932.1710 295.0183 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 2886.2674 3492.9005 3276.8410 354.5815 -37.3803 -527.1800 0.0000 20199.3155 4258.3816 33903.7272 291.6721 29645.3456 33941.6004 294.8683 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 2929.0904 3469.8982 3269.0939 344.1556 -38.0209 -544.2207 0.0000 20245.5029 4266.7074 33942.2068 292.2424 29675.4994 33980.4644 294.3921 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 2885.3965 3403.4994 3254.3426 331.4327 -37.4343 -533.6730 0.0000 20254.6230 4295.3092 33853.4961 294.2014 29558.1869 33892.6642 293.3052 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 2857.1864 3446.5760 3256.0643 344.9987 -37.4479 -526.1697 0.0000 20216.4497 4313.3237 33870.9810 295.4353 29557.6574 33909.3427 293.3182 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: 2512.88, 0.014619/step Wall: 2528.36, 0.0147092/step, 0.0858035 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 2877.7945 3477.1056 3267.1088 336.9122 -37.7478 -478.1110 0.0000 20191.6268 4254.7676 33889.4567 291.4246 29634.6891 33927.9616 293.8049 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 2895.8963 3457.7399 3291.7008 319.9647 -37.7900 -541.2703 0.0000 20188.8779 4294.9139 33870.0332 294.1744 29575.1193 33908.2936 294.0237 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 2901.6719 3494.7263 3301.0467 337.6640 -39.2814 -484.6508 0.0000 20180.9315 4280.6962 33972.8043 293.2005 29692.1081 34011.5417 294.2041 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 2909.1174 3443.5555 3279.0163 345.8323 -38.5427 -477.1232 0.0000 20230.2441 4275.1264 33967.2261 292.8190 29692.0997 33993.2323 296.3876 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 2946.1861 3425.1580 3280.2297 343.1003 -38.3305 -538.4484 0.0000 20255.8949 4276.8020 33950.5920 292.9338 29673.7900 33991.0386 295.1712 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 2963.7535 3386.5019 3313.6055 348.9510 -37.2530 -543.2315 0.0000 20202.2979 4309.2035 33943.8287 295.1531 29634.6253 33984.1235 295.4397 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 2940.6067 3374.9638 3279.2970 338.7585 -38.6517 -519.7744 0.0000 20249.1564 4321.3424 33945.6987 295.9845 29624.3563 33986.0559 296.7115 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 2832.2204 3436.9946 3320.5813 342.8870 -39.5679 -494.7724 0.0000 20223.5530 4263.0164 33884.9126 291.9896 29621.8961 33919.0842 295.6852 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 2875.6900 3420.7513 3291.2154 352.0244 -38.5171 -519.5635 0.0000 20259.7656 4307.9644 33949.3306 295.0682 29641.3661 33991.7225 295.3909 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 2932.2941 3431.6075 3277.6043 337.0363 -37.7903 -536.0451 0.0000 20234.5798 4345.6892 33984.9758 297.6521 29639.2866 34025.6565 296.6051 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: 2526.54, 0.0136586/step Wall: 2542.1, 0.0137406/step, 0.0763365 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 2924.9318 3463.7797 3296.7871 330.0790 -38.4395 -577.1305 0.0000 20223.8877 4372.8931 33996.7885 299.5154 29623.8953 34031.5276 298.2881 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 2884.0031 3456.9643 3245.4876 338.5658 -40.0862 -499.6246 0.0000 20243.1366 4354.2956 33982.7422 298.2416 29628.4466 34019.0761 297.9877 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 2924.0593 3374.2463 3300.5615 351.8420 -39.0442 -552.4489 0.0000 20248.2512 4343.1412 33950.6084 297.4776 29607.4672 33991.4917 297.4897 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 2875.9222 3437.0596 3283.4260 351.7926 -39.3773 -549.5517 0.0000 20263.1418 4395.6459 34018.0590 301.0739 29622.4131 34060.1616 295.5700 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 2876.7895 3453.2563 3293.0852 346.4775 -40.1453 -511.7007 0.0000 20244.9954 4359.7666 34022.5245 298.6164 29662.7579 34058.1796 299.2349 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 2894.2787 3466.7968 3322.0038 352.0149 -39.3159 -516.9846 0.0000 20226.1380 4262.6023 33967.5340 291.9612 29704.9317 34010.0131 297.1561 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 2915.6481 3426.0390 3267.5124 348.7271 -38.5838 -506.2932 0.0000 20243.4074 4303.1164 33959.5736 294.7362 29656.4572 33995.0120 294.8024 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 2979.5206 3385.7516 3305.9092 330.3500 -39.3232 -516.3327 0.0000 20194.3084 4336.1321 33976.3159 296.9975 29640.1838 34015.0650 297.4699 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 3002.9091 3421.4286 3287.3160 340.0323 -38.6356 -522.7585 0.0000 20193.5025 4306.5274 33990.3219 294.9698 29683.7945 34034.3454 297.7518 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 2919.6262 3421.4331 3294.9413 363.0221 -39.0621 -499.7911 0.0000 20217.6556 4302.5741 33980.3992 294.6990 29677.8251 34022.5949 297.6727 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: 2540.8, 0.014259/step Wall: 2556.45, 0.0143473/step, 0.0757218 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 2857.2719 3476.7841 3279.7283 371.1296 -38.1913 -473.9564 0.0000 20197.7263 4273.4669 33943.9594 292.7054 29670.4925 33976.6425 295.9602 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 2905.8841 3435.2695 3309.0840 344.3871 -38.9823 -513.9622 0.0000 20233.4482 4359.9939 34035.1222 298.6319 29675.1283 34075.4336 297.7286 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 2908.5615 3424.0579 3294.0234 346.6681 -37.9779 -479.9119 0.0000 20240.1994 4360.5365 34056.1569 298.6691 29695.6204 34092.5820 300.6172 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 2907.3606 3415.5770 3279.9931 347.7373 -39.3958 -482.8508 0.0000 20257.4366 4322.6022 34008.4603 296.0708 29685.8581 34046.9229 298.4488 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 2914.4098 3357.2209 3337.7855 322.3478 -38.5324 -450.9226 0.0000 20213.4222 4339.0667 33994.7980 297.1985 29655.7313 34040.6259 298.1100 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 2847.7293 3399.3510 3283.8868 344.1108 -37.8001 -509.8023 0.0000 20260.7035 4354.1294 33942.3084 298.2302 29588.1790 33980.3792 295.9754 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 2971.0947 3382.4795 3309.6297 322.2249 -37.5892 -507.0669 0.0000 20215.4391 4313.6170 33969.8287 295.4554 29656.2117 34004.6944 295.4402 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 2920.5747 3493.6652 3281.0328 301.9702 -38.0795 -586.1553 0.0000 20178.8124 4438.9691 33990.7897 304.0412 29551.8206 34037.5622 297.0732 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 2923.8395 3413.1462 3273.8440 357.8898 -37.1612 -500.9459 0.0000 20189.7016 4383.9882 34004.3024 300.2754 29620.3141 34044.4696 298.7346 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 2870.1508 3436.2479 3324.0472 343.8246 -38.1405 -532.6923 0.0000 20214.0044 4360.6981 33978.1402 298.6802 29617.4421 34020.5587 298.1755 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: 2555.71, 0.0149047/step Wall: 2571.44, 0.0149977/step, 0.0749885 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 2979.3556 3416.9344 3297.7190 344.6751 -38.4656 -496.7911 0.0000 20217.0288 4237.8311 33958.2872 290.2645 29720.4561 33991.6260 296.5570 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 2860.3399 3468.1431 3315.9155 324.1990 -38.5943 -496.1374 0.0000 20250.2154 4323.5632 34007.6445 296.1367 29684.0813 34044.1450 295.0708 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 2888.6520 3475.4800 3299.3883 336.5414 -37.5375 -486.7255 0.0000 20214.8079 4365.6074 34056.2140 299.0164 29690.6066 34097.1614 298.2479 LDB: ============= START OF LOAD BALANCING ============== 2576.13 LDB: ============== END OF LOAD BALANCING =============== 2576.13 LDB: =============== DONE WITH MIGRATION ================ 2576.13 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 2920.3482 3490.2514 3308.5259 372.8171 -36.2047 -547.1398 0.0000 20202.6642 4362.3843 34073.6466 298.7956 29711.2623 34114.3432 299.9837 LDB: ============= START OF LOAD BALANCING ============== 2577.74 LDB: ============== END OF LOAD BALANCING =============== 2577.74 LDB: =============== DONE WITH MIGRATION ================ 2577.74 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 2879.5977 3484.7094 3259.1097 346.7953 -39.1212 -512.8880 0.0000 20195.3411 4469.3838 34082.9279 306.1244 29613.5441 34126.5436 299.8033 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 2927.0536 3437.4934 3276.0924 357.5943 -38.1833 -504.5675 0.0000 20220.1800 4352.9613 34028.6242 298.1502 29675.6629 34065.1321 300.5636 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 2883.5861 3523.9357 3265.7766 344.8561 -40.3480 -528.5054 0.0000 20190.7937 4393.8907 34033.9855 300.9536 29640.0947 34075.1630 299.4476 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 2898.8073 3525.2908 3270.4756 323.6256 -39.0480 -554.1973 0.0000 20262.2414 4421.3140 34108.5094 302.8320 29687.1955 34150.6877 300.7550 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 2885.2533 3455.5241 3320.8915 357.0500 -39.0947 -546.2793 0.0000 20285.1673 4437.5751 34156.0874 303.9457 29718.5124 34197.4860 302.7483 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 2913.8212 3410.0105 3283.4174 342.9846 -37.4971 -522.1244 0.0000 20230.2970 4476.9015 34097.8106 306.6393 29620.9091 34144.7718 302.6956 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: 2570.62, 0.014919/step Wall: 2586.46, 0.0150151/step, 0.0709046 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 2969.3690 3497.1760 3278.5567 346.3274 -37.1599 -515.6481 0.0000 20263.3053 4382.2392 34184.1657 300.1556 29801.9264 34227.3409 303.2347 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 3004.1743 3394.4763 3318.8245 331.7816 -37.2581 -475.9698 0.0000 20204.7845 4379.5323 34120.3455 299.9702 29740.8132 34155.4658 303.0877 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 2898.0924 3427.0410 3306.2043 361.3388 -36.6545 -525.5063 0.0000 20287.5092 4423.8310 34141.8559 303.0044 29718.0249 34177.5687 303.5010 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 2951.1134 3463.4399 3296.9329 342.4241 -39.1041 -517.7475 0.0000 20258.4696 4396.7509 34152.2792 301.1495 29755.5283 34194.9522 302.2509 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 2937.9346 3422.9842 3290.8153 342.7395 -38.4729 -534.1011 0.0000 20245.5747 4414.6758 34082.1502 302.3773 29667.4743 34123.8517 302.0838 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 2953.4987 3526.9657 3241.2660 341.1951 -37.9492 -543.8555 0.0000 20254.5407 4358.1357 34093.7971 298.5046 29735.6614 34134.9397 301.9827 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 2908.0740 3491.9067 3284.4550 340.5631 -38.9819 -481.8342 0.0000 20207.7813 4489.3347 34201.2987 307.4909 29711.9640 34241.4289 301.9843 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 2922.3201 3454.4962 3312.4668 343.8526 -40.1619 -493.5574 0.0000 20210.5434 4462.3940 34172.3537 305.6457 29709.9597 34215.0142 303.6953 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 3053.8541 3483.0241 3288.9112 344.4531 -38.2770 -560.4695 0.0000 20221.7464 4407.0666 34200.3090 301.8561 29793.2424 34244.5018 303.7645 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 2920.1615 3499.9970 3295.2290 338.9515 -37.6502 -527.2151 0.0000 20216.4515 4396.9596 34102.8848 301.1638 29705.9252 34144.6945 304.2247 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: 2583.94, 0.0133117/step Wall: 2599.85, 0.0133912/step, 0.0595166 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 2890.4741 3539.4952 3285.5760 347.5350 -39.8350 -570.3417 0.0000 20246.1165 4401.1067 34100.1267 301.4479 29699.0200 34146.7662 300.6233 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 2941.6044 3528.8683 3291.4715 355.9212 -38.3006 -552.7814 0.0000 20201.7257 4421.8362 34150.3452 302.8677 29728.5090 34186.3567 301.7872 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 2944.2956 3464.1049 3296.3313 337.7237 -38.1798 -513.0423 0.0000 20220.7206 4462.8810 34174.8350 305.6790 29711.9539 34216.2257 303.9521 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 2924.6529 3509.0444 3275.8005 340.4424 -38.9109 -488.1059 0.0000 20155.9039 4415.9135 34094.7408 302.4621 29678.8273 34138.6222 302.3692 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 2971.5177 3515.8305 3293.1648 344.8729 -39.2931 -512.9192 0.0000 20171.2216 4371.9334 34116.3287 299.4497 29744.3954 34160.7864 301.5021 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 3048.7736 3435.5243 3304.3018 355.6151 -37.8314 -563.3293 0.0000 20240.5454 4343.8712 34127.4706 297.5276 29783.5994 34165.0855 300.9269 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 2996.6424 3454.3651 3279.3871 356.2061 -38.5669 -513.3609 0.0000 20202.4384 4348.4078 34085.5189 297.8383 29737.1112 34128.5424 301.7516 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 2916.9531 3449.6945 3301.6241 333.6032 -38.8852 -489.1988 0.0000 20184.4201 4346.6985 34004.9093 297.7213 29658.2108 34049.6764 298.8153 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 2973.6292 3409.1158 3310.5996 356.6492 -37.4938 -506.0818 0.0000 20225.8989 4329.6992 34062.0164 296.5569 29732.3172 34098.7904 298.1571 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 2889.8261 3434.1244 3272.6448 354.4068 -38.5679 -503.7482 0.0000 20237.7562 4424.2684 34070.7106 303.0343 29646.4422 34112.3440 299.9461 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: 2597.97, 0.0140347/step Wall: 2613.97, 0.01412/step, 0.0588333 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 2972.4655 3429.6419 3300.0326 314.3859 -39.3052 -472.6438 0.0000 20227.6112 4314.3880 34046.5761 295.5082 29732.1882 34081.7758 300.6731 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 2991.9241 3431.3448 3261.6392 335.2623 -37.7622 -540.5502 0.0000 20245.3509 4362.5929 34049.8018 298.8099 29687.2088 34088.7503 298.7953 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 2924.1060 3449.0215 3300.2769 352.8618 -38.5008 -542.3326 0.0000 20219.5723 4363.7091 34028.7141 298.8864 29665.0050 34071.5113 299.0527 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 2898.1437 3450.0802 3297.8014 340.6844 -38.7780 -554.4662 0.0000 20217.6996 4427.1897 34038.3547 303.2344 29611.1650 34079.6687 300.0256 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 2897.4669 3458.3660 3256.3692 358.2880 -39.1886 -488.2195 0.0000 20248.1639 4317.0090 34008.2549 295.6877 29691.2459 34041.5085 297.9829 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 2886.9173 3502.5105 3293.4035 341.1399 -38.6220 -540.5223 0.0000 20225.3907 4347.0835 34017.3012 297.7476 29670.2176 34058.3809 299.2587 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 2931.4121 3421.6872 3306.9605 341.7188 -37.9750 -547.6829 0.0000 20231.5490 4311.7586 33959.4283 295.3281 29647.6697 34002.7941 297.2498 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 2957.6734 3442.9207 3274.3137 325.1140 -37.5128 -530.7644 0.0000 20213.6484 4360.9405 34006.3335 298.6968 29645.3930 34051.2029 298.0919 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 2893.9631 3382.5327 3274.2906 351.0176 -37.6475 -483.1548 0.0000 20211.0863 4339.4795 33931.5674 297.2268 29592.0880 33972.3303 296.2668 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 2869.6900 3438.8075 3289.1233 324.9369 -39.2059 -527.0782 0.0000 20246.6829 4388.7168 33991.6732 300.5993 29602.9564 34037.5507 296.4211 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: 2611.96, 0.0139848/step Wall: 2628.04, 0.0140696/step, 0.0547152 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 2857.8138 3444.9196 3290.3200 345.4077 -37.6015 -478.6064 0.0000 20242.1040 4349.8184 34014.1755 297.9350 29664.3571 34055.1339 298.3508 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 2936.3208 3462.5779 3277.7626 339.0133 -39.3329 -582.8251 0.0000 20225.1264 4328.8368 33947.4799 296.4979 29618.6431 33995.9603 297.4380 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 2933.2789 3348.5133 3289.9359 355.4854 -38.5478 -524.5493 0.0000 20227.5534 4429.2591 34020.9291 303.3761 29591.6700 34060.6815 297.4887 LDB: ============= START OF LOAD BALANCING ============== 2632.47 LDB: ============== END OF LOAD BALANCING =============== 2632.47 LDB: =============== DONE WITH MIGRATION ================ 2632.47 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 2872.0059 3447.5450 3311.8806 340.7171 -40.0221 -493.2652 0.0000 20275.1883 4340.7130 34054.7626 297.3113 29714.0496 34091.3131 298.6053 LDB: ============= START OF LOAD BALANCING ============== 2634.01 LDB: ============== END OF LOAD BALANCING =============== 2634.01 LDB: =============== DONE WITH MIGRATION ================ 2634.01 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 2867.0762 3431.3172 3287.6584 326.7017 -37.6418 -463.7121 0.0000 20271.8804 4399.5677 34082.8476 301.3425 29683.2799 34119.5623 298.7997 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 2882.9307 3475.6813 3289.5575 359.2774 -38.2309 -511.7835 0.0000 20232.5781 4370.3344 34060.3449 299.3402 29690.0105 34101.2171 299.5540 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 2958.9487 3466.5877 3265.5933 351.7143 -38.1640 -561.7770 0.0000 20219.9128 4306.8592 33969.6750 294.9925 29662.8158 34010.9290 297.9850 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 2991.0548 3400.5029 3256.6777 335.6309 -37.5595 -521.9566 0.0000 20234.2801 4431.4756 34090.1058 303.5280 29658.6302 34128.5052 299.2676 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 2874.6913 3469.2140 3313.6507 354.3564 -36.9155 -517.4628 0.0000 20257.5423 4316.4059 34031.4823 295.6464 29715.0764 34069.4138 299.9023 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 2925.8845 3463.2298 3271.9420 354.4180 -38.6720 -556.1706 0.0000 20224.0844 4396.4186 34041.1345 301.1268 29644.7159 34078.8920 300.8460 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: 2626.35, 0.0143955/step Wall: 2642.53, 0.0144865/step, 0.0523123 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 2961.8624 3347.2673 3341.6399 342.8870 -37.8001 -532.0988 0.0000 20207.2665 4397.1923 34028.2165 301.1798 29631.0242 34066.9305 298.0674 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 2909.3794 3344.3994 3302.5614 357.7246 -39.1089 -464.0247 0.0000 20194.7060 4434.9229 34040.5602 303.7641 29605.6373 34077.4914 299.2570 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 2892.9039 3409.0927 3303.5305 357.5870 -39.0678 -506.4303 0.0000 20227.8432 4367.0344 34012.4937 299.1142 29645.4593 34047.9476 300.0732 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 2944.8839 3418.7647 3309.2864 347.5058 -37.3532 -538.4296 0.0000 20231.4497 4384.2823 34060.3900 300.2955 29676.1076 34100.4324 299.6585 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 2982.8854 3387.2955 3320.3531 352.8790 -37.7099 -582.8671 0.0000 20207.3672 4406.6181 34036.8212 301.8254 29630.2031 34078.7267 299.5469 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 2964.1568 3497.3103 3279.6937 354.3629 -38.1049 -579.9595 0.0000 20185.7026 4429.2781 34092.4399 303.3774 29663.1618 34135.3416 300.8191 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 2977.6430 3516.2488 3272.4547 346.8477 -39.6310 -524.7547 0.0000 20213.3757 4394.7367 34156.9210 301.0116 29762.1843 34197.0457 302.7435 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 2925.0934 3451.4174 3289.6894 360.2929 -38.4673 -486.4918 0.0000 20213.5841 4412.6046 34127.7227 302.2354 29715.1181 34164.0302 303.0681 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 2969.1346 3392.3961 3284.3161 353.1159 -37.4368 -507.8961 0.0000 20221.2304 4436.7905 34111.6508 303.8920 29674.8603 34151.7742 301.7282 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 2982.3712 3470.9597 3256.4275 348.3076 -36.9877 -560.7825 0.0000 20233.1437 4419.6022 34113.0418 302.7147 29693.4396 34154.3055 302.1648 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: 2640.09, 0.013742/step Wall: 2656.35, 0.0138252/step, 0.0460839 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 2968.2739 3507.7950 3281.2114 364.2482 -38.2669 -510.8881 0.0000 20188.9263 4341.7321 34103.0320 297.3811 29761.2999 34137.3161 301.9866 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 2876.8634 3509.4893 3273.7806 363.3165 -37.8399 -489.2736 0.0000 20186.1084 4403.0506 34085.4952 301.5810 29682.4446 34124.2359 301.6693 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 2898.4697 3509.7968 3265.2446 363.7926 -37.6094 -551.4775 0.0000 20210.4136 4395.5709 34054.2013 301.0687 29658.6304 34095.8918 299.8336 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 2910.6952 3405.6682 3280.3775 353.1706 -38.6853 -511.0433 0.0000 20267.8782 4411.7066 34079.7677 302.1739 29668.0611 34116.2959 300.7471 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 2934.7999 3455.2766 3247.4529 323.4003 -39.7925 -521.4502 0.0000 20261.7397 4367.2957 34028.7225 299.1320 29661.4268 34069.6289 300.1966 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 2888.6370 3458.2323 3280.4663 345.5640 -37.9077 -538.6785 0.0000 20259.1052 4310.9420 33966.3606 295.2722 29655.4186 34006.9652 297.1853 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 2970.3097 3367.6663 3275.8494 351.1218 -37.3126 -492.3003 0.0000 20224.5541 4356.2594 34016.1477 298.3761 29659.8883 34053.8817 296.9817 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 2942.6322 3434.3930 3269.8078 334.6244 -36.1936 -534.4081 0.0000 20228.8195 4403.6367 34043.3119 301.6212 29639.6752 34082.7972 300.4608 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 2932.2350 3379.8763 3294.4350 335.3793 -37.5845 -490.0203 0.0000 20244.5916 4361.2086 34020.1211 298.7151 29658.9124 34054.4901 298.0482 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 2928.7425 3481.1042 3276.4523 340.6711 -37.4972 -560.4292 0.0000 20234.4464 4351.7296 34015.2196 298.0659 29663.4900 34053.6454 298.6544 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: 2653.98, 0.0138841/step Wall: 2670.32, 0.0139702/step, 0.0426866 hours remaining, 83.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 2956.3917 3428.1023 3301.9262 359.6522 -38.4979 -482.3254 0.0000 20205.0590 4292.2558 34022.5639 293.9923 29730.3081 34059.3223 299.1783 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 2942.0402 3493.2312 3298.9358 331.4188 -38.0952 -515.4092 0.0000 20203.0286 4320.9010 34036.0512 295.9543 29715.1501 34077.6833 299.7554 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 2884.5802 3499.1628 3318.5401 337.2196 -37.9291 -502.2714 0.0000 20204.0109 4308.3613 34011.6743 295.0954 29703.3130 34049.2226 299.6391 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 2882.1195 3409.1801 3284.2596 345.5943 -37.1978 -518.0039 0.0000 20244.3321 4383.4938 33993.7777 300.2415 29610.2839 34030.6440 297.5481 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 2920.4366 3369.7416 3310.4021 361.8513 -38.6005 -505.3523 0.0000 20227.4676 4349.6401 33995.5865 297.9228 29645.9464 34040.5289 298.5623 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 2923.6521 3468.3745 3297.9586 343.4740 -38.5282 -513.4942 0.0000 20225.3147 4352.5010 34059.2526 298.1187 29706.7516 34102.2532 298.4290 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 2955.8682 3431.7575 3304.3926 335.8455 -38.2606 -563.9891 0.0000 20241.0618 4369.4791 34036.1551 299.2816 29666.6760 34073.5517 298.8968 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 2930.6560 3397.7435 3307.9700 345.7315 -38.4820 -567.4338 0.0000 20224.0404 4394.8969 33995.1226 301.0226 29600.2256 34038.6235 299.1490 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 2870.5514 3421.3694 3300.6709 343.8220 -39.1281 -501.5868 0.0000 20215.7554 4315.8857 33927.3399 295.6108 29611.4542 33970.9066 296.2690 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 2931.4026 3378.6419 3288.4822 354.5827 -40.2403 -509.7313 0.0000 20236.4643 4311.3054 33950.9076 295.2971 29639.6022 33985.2717 296.3099 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: 2668.82, 0.0148439/step Wall: 2685.26, 0.0149394/step, 0.0414984 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 2849.4739 3433.9762 3287.8155 341.5434 -38.8357 -474.1744 0.0000 20180.6271 4346.0944 33926.5205 297.6799 29580.4260 33958.3536 296.2066 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 2955.0811 3392.3748 3258.0374 346.3261 -38.0922 -560.6691 0.0000 20180.6327 4323.5572 33857.2479 296.1362 29533.6908 33898.3110 294.5149 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 2929.2057 3360.1631 3271.1706 344.0705 -39.5582 -499.6195 0.0000 20218.3656 4285.3204 33869.1182 293.5173 29583.7978 33906.9531 294.7700 LDB: ============= START OF LOAD BALANCING ============== 2689.83 LDB: ============== END OF LOAD BALANCING =============== 2689.83 LDB: =============== DONE WITH MIGRATION ================ 2689.83 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 2966.3222 3325.3978 3263.6134 352.1209 -38.3186 -538.5334 0.0000 20273.7065 4305.3510 33909.6597 294.8892 29604.3087 33952.4362 293.5949 LDB: ============= START OF LOAD BALANCING ============== 2691.37 LDB: ============== END OF LOAD BALANCING =============== 2691.37 LDB: =============== DONE WITH MIGRATION ================ 2691.37 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 2903.3622 3363.2753 3277.0129 358.1799 -39.5674 -419.5662 0.0000 20226.5679 4336.6538 34005.9184 297.0333 29669.2646 34040.0666 296.4276 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 2849.5793 3445.9689 3269.9012 323.8279 -40.7565 -493.1187 0.0000 20227.4343 4311.2820 33894.1184 295.2955 29582.8364 33929.5389 296.5698 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 2877.6562 3329.9291 3270.1555 334.6208 -38.0709 -487.6941 0.0000 20209.4398 4389.0978 33885.1343 300.6254 29496.0365 33919.6565 294.1376 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 2895.3533 3443.2805 3288.1725 344.6384 -38.6615 -507.8013 0.0000 20203.2507 4279.3613 33907.5939 293.1091 29628.2326 33949.9298 295.1693 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 2943.1668 3353.1180 3293.6762 370.7565 -39.4945 -501.5171 0.0000 20173.1399 4317.6515 33910.4974 295.7317 29592.8459 33952.6900 294.9027 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 2940.0730 3402.8276 3258.8362 366.5951 -38.1329 -486.6640 0.0000 20185.0245 4282.6184 33911.1779 293.3322 29628.5595 33953.3321 295.9047 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: 2683.69, 0.0148664/step Wall: 2700.22, 0.0149598/step, 0.0373994 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 2919.5320 3426.4986 3243.9994 361.0418 -38.0915 -535.6812 0.0000 20230.4274 4339.3745 33947.1011 297.2196 29607.7265 33988.4688 295.2351 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 2927.4075 3427.0238 3279.2765 331.7826 -39.6526 -506.4131 0.0000 20223.5719 4406.0704 34049.0671 301.7879 29642.9967 34092.3911 297.3400 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 2927.3508 3469.1813 3273.8603 335.5858 -39.1138 -508.2165 0.0000 20212.4731 4335.4548 34006.5759 296.9512 29671.1211 34048.5746 297.7100 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 2971.4836 3488.8538 3306.8254 324.5756 -39.5733 -555.1664 0.0000 20210.0378 4334.5940 34041.6303 296.8922 29707.0364 34082.1228 299.4526 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 2906.1612 3437.1430 3281.1340 339.2394 -39.6545 -497.0371 0.0000 20202.4128 4473.0960 34102.4947 306.3787 29629.3988 34145.0130 300.4426 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 2941.3171 3492.8708 3265.1427 343.6473 -39.8862 -530.3871 0.0000 20233.0811 4393.4458 34099.2315 300.9232 29705.7857 34141.7247 301.6095 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 2958.2028 3447.6666 3269.7911 336.9196 -39.2594 -545.6710 0.0000 20216.7467 4368.7828 34013.1792 299.2339 29644.3964 34052.2010 299.7526 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 2910.0288 3520.9380 3269.4590 348.7149 -39.9398 -474.2716 0.0000 20197.3256 4370.4618 34102.7165 299.3489 29732.2547 34141.7260 299.7713 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 2875.5024 3460.5363 3273.3167 349.9892 -39.2442 -455.5210 0.0000 20237.0464 4408.2327 34109.8586 301.9360 29701.6259 34149.0137 302.0359 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 2876.6682 3454.7761 3284.3608 345.5481 -39.4708 -520.0716 0.0000 20240.3195 4434.8212 34076.9515 303.7571 29642.1303 34117.2537 302.5774 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: 2697.31, 0.0136224/step Wall: 2713.93, 0.0137045/step, 0.0304544 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 2951.4122 3474.0007 3272.0610 343.9220 -38.7498 -500.9838 0.0000 20215.5361 4337.2577 34054.4561 297.0746 29717.1984 34093.9149 300.0801 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 2929.4460 3401.9128 3278.6077 345.7130 -38.7035 -465.0427 0.0000 20195.6330 4435.3974 34082.9637 303.7966 29647.5663 34123.4483 299.6548 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 2949.6482 3507.0706 3287.9629 342.8679 -37.9475 -566.2745 0.0000 20218.5525 4328.5183 34030.3983 296.4760 29701.8800 34071.8079 300.9970 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 2934.9830 3422.4431 3311.8082 352.2591 -38.0834 -517.6277 0.0000 20289.3877 4406.2743 34161.4443 301.8018 29755.1701 34201.0586 299.8554 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 2918.0268 3525.0853 3234.4797 330.3562 -37.9715 -509.5455 0.0000 20218.5600 4386.4661 34065.4570 300.4451 29678.9909 34108.8282 301.2548 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 2935.9600 3348.2353 3306.4517 332.5074 -38.2808 -460.4754 0.0000 20234.6040 4419.6730 34078.6751 302.7196 29659.0022 34114.4961 299.8515 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 2911.3457 3434.9331 3299.8434 344.5582 -40.3783 -513.3979 0.0000 20216.6732 4426.6637 34080.2412 303.1984 29653.5774 34122.6249 299.9047 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 2898.8860 3494.6015 3287.3058 334.7366 -39.6234 -538.7745 0.0000 20228.7769 4443.9519 34109.8607 304.3825 29665.9088 34147.9795 301.8304 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 2958.9745 3438.1614 3287.9210 343.2435 -38.9716 -516.1826 0.0000 20212.2125 4385.5362 34070.8947 300.3814 29685.3586 34112.7675 300.1154 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 2884.3031 3423.7976 3324.9276 354.3941 -38.7652 -524.2376 0.0000 20212.2458 4373.2071 34009.8724 299.5369 29636.6654 34049.4289 298.0070 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: 2710.67, 0.013361/step Wall: 2727.37, 0.0134398/step, 0.026133 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 2921.7403 3455.9488 3320.0967 335.6377 -39.2907 -505.9755 0.0000 20179.5849 4372.5733 34040.3155 299.4935 29667.7423 34079.3246 299.5062 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 2923.8640 3389.7703 3295.8094 342.5992 -39.8218 -503.0209 0.0000 20189.0754 4420.8725 34019.1480 302.8017 29598.2755 34056.4576 297.8674 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 2909.8581 3434.2166 3302.5982 339.6816 -38.7000 -499.2463 0.0000 20200.6133 4360.7597 34009.7812 298.6844 29649.0216 34050.1891 298.5412 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 2869.4820 3397.3101 3295.5434 341.3627 -37.7719 -442.0254 0.0000 20239.3339 4294.1362 33957.3708 294.1211 29663.2347 33989.5864 298.1940 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 2896.6390 3409.5990 3271.7647 359.9009 -38.2903 -537.5083 0.0000 20213.6157 4361.3823 33937.1030 298.7270 29575.7207 33973.6934 296.8732 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 2953.4314 3420.1710 3330.6484 345.2981 -37.4746 -531.0914 0.0000 20210.0802 4294.9604 33986.0236 294.1775 29691.0632 34019.5656 296.5379 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 2876.2498 3439.7037 3300.2153 339.2769 -38.4102 -515.0534 0.0000 20200.9085 4399.6878 34002.5783 301.3507 29602.8905 34037.3563 298.8283 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 2965.5223 3469.1725 3298.8795 342.7581 -39.4563 -500.8993 0.0000 20204.1487 4374.6957 34114.8212 299.6389 29740.1255 34154.4740 299.8924 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 2881.8435 3461.8610 3313.9044 339.4542 -40.3156 -502.9686 0.0000 20232.0378 4370.0256 34055.8423 299.3190 29685.8167 34096.2514 301.0288 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 2944.2563 3473.8541 3268.7734 373.1166 -37.0395 -589.1435 0.0000 20233.6353 4361.3114 34028.7640 298.7222 29667.4526 34074.6141 299.0019 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: 2724.15, 0.0134793/step Wall: 2740.93, 0.0135604/step, 0.0226007 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 2865.9407 3442.3674 3287.0697 362.2017 -37.2932 -476.8890 0.0000 20227.1045 4349.9280 34020.4296 297.9425 29670.5016 34058.1241 299.2321 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 2936.9483 3430.2955 3270.9757 339.1659 -37.1172 -464.7238 0.0000 20242.3730 4344.5891 34062.5064 297.5768 29717.9173 34097.1433 299.2285 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 2956.6137 3555.0740 3288.4729 353.3928 -38.8620 -534.1781 0.0000 20224.2753 4287.6777 34092.4663 293.6787 29804.7885 34131.3419 300.0476 LDB: ============= START OF LOAD BALANCING ============== 2745.05 LDB: ============== END OF LOAD BALANCING =============== 2745.05 LDB: =============== DONE WITH MIGRATION ================ 2745.05 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 2990.6759 3516.3317 3331.2968 338.9599 -38.4401 -526.7829 0.0000 20188.0704 4294.7707 34094.8824 294.1645 29800.1117 34132.0735 299.4766 LDB: ============= START OF LOAD BALANCING ============== 2746.39 LDB: ============== END OF LOAD BALANCING =============== 2746.39 LDB: =============== DONE WITH MIGRATION ================ 2746.39 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 2833.8370 3458.8393 3327.2610 355.3568 -40.2601 -473.9340 0.0000 20176.6650 4436.8338 34074.5988 303.8950 29637.7650 34112.8769 299.7043 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 2899.5581 3492.5051 3312.6797 357.1137 -38.1252 -472.6360 0.0000 20185.8877 4328.2757 34065.2589 296.4594 29736.9832 34098.5112 301.5856 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 2920.4167 3468.5571 3268.5027 362.1298 -38.4049 -487.1265 0.0000 20239.4114 4268.8928 34002.3790 292.3921 29733.4862 34041.6051 298.7025 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 2969.8425 3385.9799 3272.2521 349.3129 -39.5427 -510.8643 0.0000 20205.2550 4425.2437 34057.4790 303.1011 29632.2353 34104.2169 299.6371 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 2959.7388 3403.4666 3280.8155 321.7341 -39.7608 -520.2144 0.0000 20234.4573 4434.7244 34074.9615 303.7505 29640.2370 34116.7515 301.1602 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 2936.5674 3482.4502 3298.8216 341.2625 -36.8869 -504.7798 0.0000 20221.6721 4308.8567 34047.9638 295.1293 29739.1071 34085.3812 299.6587 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: 2737.63, 0.0134782/step Wall: 2754.49, 0.0135589/step, 0.0188318 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 2921.1318 3426.5997 3314.0820 336.3616 -38.7857 -464.0191 0.0000 20207.7730 4346.7721 34049.9153 297.7263 29703.1432 34090.4767 299.5161 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 2898.9415 3454.8819 3282.8561 354.3966 -38.6612 -529.7415 0.0000 20239.6050 4471.9290 34134.2073 306.2988 29662.2783 34178.4910 300.9765 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 2920.6059 3487.5072 3247.8525 348.6691 -39.4665 -523.6712 0.0000 20252.7475 4460.8853 34155.1299 305.5423 29694.2446 34196.7134 301.3459 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 2916.3475 3447.0441 3275.7307 341.6941 -40.1233 -449.4234 0.0000 20225.0023 4342.0505 34058.3224 297.4029 29716.2719 34094.9236 301.8393 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 2958.2237 3480.0932 3229.8858 346.4812 -38.8859 -504.8088 0.0000 20216.9482 4352.5980 34040.5354 298.1253 29687.9374 34081.3591 300.7851 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 2947.0782 3440.4263 3275.1460 351.7764 -37.1774 -406.1938 0.0000 20202.5697 4263.0653 34036.6908 291.9929 29773.6255 34073.5669 299.6120 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 2978.8007 3425.1284 3277.0916 356.4911 -37.8965 -490.6325 0.0000 20195.7168 4345.7478 34050.4473 297.6562 29704.6995 34092.0281 299.5914 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 2955.1809 3471.8927 3283.8078 334.7428 -38.0726 -531.0613 0.0000 20177.0123 4365.7366 34019.2392 299.0253 29653.5026 34062.3964 298.7910 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 2960.1723 3476.1390 3269.6376 352.1342 -38.8580 -503.2745 0.0000 20205.1447 4360.0185 34081.1137 298.6336 29721.0952 34123.0583 299.1158 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 2905.2929 3457.7339 3296.7312 368.3493 -38.5526 -461.7837 0.0000 20191.8735 4323.3523 34042.9968 296.1222 29719.6444 34079.3739 301.2545 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: 2751.07, 0.0134386/step Wall: 2768, 0.0135183/step, 0.0150203 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 2933.5023 3438.5644 3319.5422 351.0326 -39.4774 -516.5040 0.0000 20182.0754 4394.8953 34063.6308 301.0224 29668.7355 34109.1038 299.9425 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 2987.4496 3419.1507 3293.1386 341.5690 -39.8821 -493.8678 0.0000 20199.2710 4356.6431 34063.4721 298.4024 29706.8290 34103.8288 300.3944 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 2946.0616 3462.9042 3274.9166 355.3827 -38.3642 -549.2417 0.0000 20236.9173 4375.6567 34064.2333 299.7047 29688.5766 34103.9808 298.9266 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 2890.2854 3425.4638 3313.8170 360.8626 -39.6617 -521.3666 0.0000 20236.0057 4338.7833 34004.1895 297.1791 29665.4062 34040.3293 298.6355 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 2908.4639 3448.7726 3298.8349 342.4564 -38.4283 -536.5118 0.0000 20266.9317 4333.5433 34024.0628 296.8202 29690.5195 34062.3703 298.3725 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 2965.2091 3424.1578 3277.7113 342.0188 -39.4629 -509.7451 0.0000 20227.6323 4371.8680 34059.3892 299.4452 29687.5213 34102.3999 300.0822 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 2961.8665 3422.7934 3263.9512 348.1481 -40.3091 -552.0333 0.0000 20251.8958 4323.4136 33979.7261 296.1264 29656.3125 34021.9465 297.7235 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 2900.2023 3459.5352 3271.9553 346.3613 -41.6899 -527.8856 0.0000 20230.5396 4348.4185 33987.4367 297.8391 29639.0181 34025.7048 297.0459 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 2919.4147 3401.7467 3303.2547 358.7687 -41.0510 -519.0756 0.0000 20231.4205 4265.1268 33919.6055 292.1341 29654.4787 33957.3943 295.3757 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 2853.1490 3399.0950 3322.0765 348.8060 -39.1310 -455.7426 0.0000 20217.4180 4350.1030 33995.7740 297.9545 29645.6709 34030.2258 296.5325 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: 2764.46, 0.0133972/step Wall: 2781.48, 0.0134775/step, 0.0112312 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 2918.2885 3420.6543 3292.4225 329.8166 -38.7617 -496.6493 0.0000 20251.5610 4347.9738 34025.3058 297.8086 29677.3320 34056.3155 298.2497 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 2984.6112 3418.8501 3282.0602 347.6276 -39.1148 -560.6514 0.0000 20256.7000 4400.5206 34090.6036 301.4077 29690.0830 34131.7448 299.5375 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 2935.8688 3407.9871 3291.9270 352.5346 -40.5477 -465.3040 0.0000 20210.8544 4413.9343 34107.2545 302.3265 29693.3201 34144.0482 301.0801 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 2954.4954 3455.3923 3314.5541 342.4172 -41.2812 -529.9225 0.0000 20224.6667 4374.5601 34094.8822 299.6296 29720.3221 34132.7503 301.8164 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 2951.9701 3416.2617 3315.9256 341.8445 -40.6060 -516.3400 0.0000 20230.8673 4362.3812 34062.3044 298.7954 29699.9232 34106.2614 299.6161 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 2969.0547 3486.0695 3287.6148 333.5713 -40.4800 -479.4332 0.0000 20207.3349 4336.0830 34099.8150 296.9942 29763.7320 34137.9444 300.9420 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 2934.8699 3445.0747 3261.0316 346.1003 -40.3102 -477.0570 0.0000 20219.0354 4466.3912 34155.1359 305.9195 29688.7446 34195.3162 301.5790 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 2914.6886 3450.2994 3259.7552 338.9869 -39.3424 -525.6503 0.0000 20259.7449 4419.7856 34078.2679 302.7273 29658.4823 34119.6214 301.5495 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 3020.9840 3435.0788 3236.8612 361.7664 -39.7405 -613.1861 0.0000 20300.9507 4375.4882 34078.2028 299.6932 29702.7146 34116.3265 300.7856 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 2980.5029 3468.7228 3312.4511 324.7915 -39.9968 -554.1836 0.0000 20238.7865 4420.1617 34151.2362 302.7530 29731.0745 34190.2269 301.5075 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: 2778.09, 0.013625/step Wall: 2795.19, 0.0137063/step, 0.00761458 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 2956.8571 3487.4911 3308.8936 342.3645 -39.9578 -537.7838 0.0000 20235.0638 4471.9562 34224.8848 306.3006 29752.9285 34266.0822 303.5567 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 2968.6589 3480.9483 3331.1041 362.3889 -39.0676 -529.4796 0.0000 20238.2574 4387.4349 34200.2452 300.5115 29812.8103 34242.7657 305.0456 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 2940.9996 3438.4332 3295.8882 353.4992 -39.3359 -506.2993 0.0000 20244.4272 4427.2646 34154.8768 303.2395 29727.6122 34190.7647 303.2973 LDB: ============= START OF LOAD BALANCING ============== 2799.48 LDB: ============== END OF LOAD BALANCING =============== 2799.48 LDB: =============== DONE WITH MIGRATION ================ 2799.48 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 2906.4993 3418.9077 3296.9998 352.2271 -38.9225 -477.1874 0.0000 20245.5572 4383.8445 34087.9256 300.2655 29704.0811 34128.3966 302.6623 LDB: ============= START OF LOAD BALANCING ============== 2800.89 LDB: ============== END OF LOAD BALANCING =============== 2800.89 LDB: =============== DONE WITH MIGRATION ================ 2800.89 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 2920.6447 3411.2475 3302.2785 340.6126 -38.1481 -504.8746 0.0000 20288.4897 4374.8669 34095.1173 299.6506 29720.2504 34132.8135 301.1668 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 2970.6712 3387.0000 3271.5539 356.3563 -40.4879 -542.9607 0.0000 20251.2511 4399.5081 34052.8921 301.3384 29653.3840 34095.4409 299.6511 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 2894.9059 3520.7191 3321.7430 352.3697 -39.8335 -561.0338 0.0000 20214.3638 4282.4599 33985.6940 293.3213 29703.2340 34026.3089 298.0207 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 2912.1050 3421.1663 3313.5067 332.2297 -37.8141 -570.7982 0.0000 20223.9604 4371.8637 33966.2196 299.4449 29594.3559 34011.8177 297.1102 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 2969.0035 3401.1360 3303.5605 341.7357 -38.7354 -514.1016 0.0000 20204.6695 4362.6419 34029.9102 298.8133 29667.2683 34070.3716 296.6234 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 3001.0549 3440.2636 3304.9816 346.4206 -38.3831 -540.2764 0.0000 20215.7305 4301.5795 34031.3712 294.6309 29729.7917 34068.0253 298.9447 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: 2791.92, 0.0138335/step Wall: 2809.1, 0.0139168/step, 0.00386579 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 2979.8475 3430.1464 3297.2234 331.9962 -38.8728 -526.2821 0.0000 20221.8535 4251.9002 33947.8123 291.2282 29695.9122 33984.0501 297.3474 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 2896.3315 3396.3225 3324.0140 348.3401 -39.6543 -510.7813 0.0000 20215.6435 4332.7766 33962.9925 296.7677 29630.2159 34000.6025 296.4218 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 2920.1343 3421.7112 3283.4995 348.1929 -40.1128 -495.3550 0.0000 20234.5133 4332.8266 34005.4100 296.7711 29672.5834 34043.1557 298.2575 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 2974.4186 3425.5363 3317.0145 318.7887 -38.5685 -525.2826 0.0000 20227.8559 4349.9510 34049.7140 297.9441 29699.7629 34089.7854 298.7227 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 2891.0671 3487.3203 3340.8206 341.5553 -37.5597 -553.1952 0.0000 20260.8450 4340.1796 34071.0329 297.2748 29730.8533 34113.5167 299.4011 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 2908.3010 3454.3372 3346.2233 336.7834 -39.1364 -500.7611 0.0000 20267.2959 4413.4449 34186.4881 302.2930 29773.0432 34222.5862 302.0121 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 2968.9194 3401.4422 3292.8897 355.3937 -37.9174 -478.5121 0.0000 20249.8471 4399.6101 34151.6727 301.3454 29752.0626 34197.9787 302.9178 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 2903.5135 3479.5857 3313.8263 331.8419 -37.3913 -510.6652 0.0000 20230.6269 4354.8862 34066.2241 298.2821 29711.3378 34108.7516 301.2440 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 2983.3881 3498.0362 3271.7398 335.2659 -38.4457 -543.4064 0.0000 20208.2907 4337.0250 34051.8937 297.0587 29714.8686 34086.5155 299.8814 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 2947.8569 3465.5833 3292.4376 336.6420 -37.3025 -493.1288 0.0000 20155.9683 4346.8930 34014.9497 297.7346 29668.0567 34055.8249 300.3262 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: 2805.41, 0.0134825/step Wall: 2822.67, 0.0135634/step, 0 hours remaining, 83.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 2915.9313 3472.6576 3258.1079 336.0843 -36.6623 -516.0423 0.0000 20233.0824 4413.4858 34076.6448 302.2958 29663.1590 34116.8900 298.5087 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: 2822.821289 CPUTime: 2805.555420 Memory: 83.949219 MB [Partition 0][Node 0] End of program