Info: NAMD 2.6 for Linux-amd64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite 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 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 praia.ks.uiuc.edu anton Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is iteration3.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 100 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 20 Info: EXCLUDE ONETWO Info: DCD FILENAME output/iteration3.dcd Info: DCD FREQUENCY 400 Info: DCD FIRST STEP 400 Info: XST FILENAME output/iteration3.xst Info: XST FREQUENCY 400 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME output/iteration3 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME output/iteration3.restart Info: RESTART FREQUENCY 400 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 20 Info: SWITCHING OFF 30 Info: PAIRLIST DISTANCE 100 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: PATCH DIMENSION 100 Info: ENERGY OUTPUT STEPS 400 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 4000 Info: PRESSURE OUTPUT STEPS 400 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 2 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 POSITION Info: RANDOM NUMBER SEED 1217538144 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB input/cg_monomer-psfgen.pdb Info: STRUCTURE FILE input/cg_monomer-psfgen.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS input/scaled2.par Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 44 BONDS Info: 128 ANGLES Info: 1 DIHEDRAL Info: 0 IMPROPER Info: 0 CROSSTERM Info: 25 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 25 ATOMS Info: 44 BONDS Info: 128 ANGLES Info: 0 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 75 DEGREES OF FREEDOM Info: 25 HYDROGEN GROUPS Info: TOTAL MASS = 28038.8 amu Info: TOTAL CHARGE = 1 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 1 BY 1 BY 1 Info: REMOVING COM VELOCITY 0.046715 0.00901581 -0.125826 Info: LARGEST PATCH (0) HAS 25 ATOMS Info: CREATING 11 COMPUTE OBJECTS Info: Entering startup phase 4 with 7604 kB of memory in use. Info: Entering startup phase 5 with 7604 kB of memory in use. Info: Entering startup phase 6 with 7604 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7604 kB of memory in use. Info: CREATING 11 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 897 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 2.11758e-22 AT 29.9322 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 3.32624e-16 AT 29.9322 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.50463e-36 AT 30.3305 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.37156e-16 AT 29.9322 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 5.04871e-29 AT 29.9322 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 1.99388e-16 AT 29.9322 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.04871e-29 AT 29.9322 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 3.94091e-16 AT 29.9322 Info: Entering startup phase 8 with 7604 kB of memory in use. Info: Finished startup with 7604 kB of memory in use. TCL: Minimizing for 1000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 29.0546 56.9500 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.6245 0.0000 78.6245 78.6245 0.0000 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 0.237881 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 29.0539 56.9483 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.6221 0.0000 78.6221 78.6221 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 29.0532 56.9466 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.6197 0.0000 78.6197 78.6197 0.0000 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 29.0518 56.9432 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.6150 0.0000 78.6150 78.6150 0.0000 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 29.0491 56.9364 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.6055 0.0000 78.6055 78.6055 0.0000 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 29.0436 56.9229 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.5864 0.0000 78.5864 78.5864 0.0000 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 29.0326 56.8958 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.5484 0.0000 78.5484 78.5484 0.0000 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 29.0107 56.8418 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.4724 0.0000 78.4724 78.4724 0.0000 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 28.9668 56.7338 0.0000 0.0000 -0.1910 -7.1891 0.0000 0.0000 0.0000 78.3205 0.0000 78.3205 78.3205 0.0000 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 28.8793 56.5183 0.0000 0.0000 -0.1911 -7.1892 0.0000 0.0000 0.0000 78.0174 0.0000 78.0174 78.0174 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 10 28.7051 56.0895 0.0000 0.0000 -0.1912 -7.1893 0.0000 0.0000 0.0000 77.4140 0.0000 77.4140 77.4140 0.0000 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 28.3593 55.2401 0.0000 0.0000 -0.1915 -7.1895 0.0000 0.0000 0.0000 76.2184 0.0000 76.2184 76.2184 0.0000 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 27.6789 53.5750 0.0000 0.0000 -0.1920 -7.1900 0.0000 0.0000 0.0000 73.8719 0.0000 73.8719 73.8719 0.0000 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 26.3631 50.3784 0.0000 0.0000 -0.1929 -7.1910 0.0000 0.0000 0.0000 69.3576 0.0000 69.3576 69.3576 0.0000 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 23.9114 44.5189 0.0000 0.0000 -0.1949 -7.1929 0.0000 0.0000 0.0000 61.0425 0.0000 61.0425 61.0425 0.0000 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 19.7318 34.9222 0.0000 0.0000 -0.1986 -7.1970 0.0000 0.0000 0.0000 47.2584 0.0000 47.2584 47.2584 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 14.3024 24.1136 0.0000 0.0000 -0.2055 -7.2059 0.0000 0.0000 0.0000 31.0047 0.0000 31.0047 31.0047 0.0000 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 15.4815 35.1202 0.0000 0.0000 -0.2169 -7.2272 0.0000 0.0000 0.0000 43.1577 0.0000 43.1577 43.1577 0.0000 BRACKET: 0.049152 16.2537 -1451.62 -534.157 1268.27 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 12.9595 22.8982 0.0000 0.0000 -0.2092 -7.2116 0.0000 0.0000 0.0000 28.4370 0.0000 28.4370 28.4370 0.0000 BRACKET: 0.032768 14.7207 -534.157 2.45274 1268.27 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 13.0309 22.8494 0.0000 0.0000 -0.2088 -7.2110 0.0000 0.0000 0.0000 28.4604 0.0000 28.4604 28.4604 0.0000 BRACKET: 0.0240651 14.7207 -51.0385 2.45274 1268.27 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 20 12.9660 22.8916 0.0000 0.0000 -0.2092 -7.2115 0.0000 0.0000 0.0000 28.4370 0.0000 28.4370 28.4370 0.0000 BRACKET: 0.0231948 14.7207 -2.89466 2.45274 1268.27 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 12.9625 22.8951 0.0000 0.0000 -0.2092 -7.2115 0.0000 0.0000 0.0000 28.4369 0.0000 28.4369 28.4369 0.0000 BRACKET: 9.66992e-05 7.57593e-05 -2.89466 1.828e-05 2.45274 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 0.0667112 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 12.9619 22.8931 0.0000 0.0000 -0.2092 -7.2115 0.0000 0.0000 0.0000 28.4342 0.0000 28.4342 28.4342 0.0000 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 12.9612 22.8911 0.0000 0.0000 -0.2092 -7.2116 0.0000 0.0000 0.0000 28.4316 0.0000 28.4316 28.4316 0.0000 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 12.9600 22.8870 0.0000 0.0000 -0.2092 -7.2116 0.0000 0.0000 0.0000 28.4262 0.0000 28.4262 28.4262 0.0000 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 12.9575 22.8789 0.0000 0.0000 -0.2092 -7.2116 0.0000 0.0000 0.0000 28.4156 0.0000 28.4156 28.4156 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 12.9526 22.8626 0.0000 0.0000 -0.2092 -7.2117 0.0000 0.0000 0.0000 28.3943 0.0000 28.3943 28.3943 0.0000 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 12.9428 22.8301 0.0000 0.0000 -0.2092 -7.2119 0.0000 0.0000 0.0000 28.3517 0.0000 28.3517 28.3517 0.0000 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 12.9231 22.7653 0.0000 0.0000 -0.2093 -7.2123 0.0000 0.0000 0.0000 28.2668 0.0000 28.2668 28.2668 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 12.8841 22.6365 0.0000 0.0000 -0.2095 -7.2131 0.0000 0.0000 0.0000 28.0980 0.0000 28.0980 28.0980 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 30 12.8068 22.3820 0.0000 0.0000 -0.2097 -7.2147 0.0000 0.0000 0.0000 27.7644 0.0000 27.7644 27.7644 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 12.6556 21.8856 0.0000 0.0000 -0.2103 -7.2179 0.0000 0.0000 0.0000 27.1130 0.0000 27.1130 27.1130 0.0000 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 12.3664 20.9432 0.0000 0.0000 -0.2114 -7.2242 0.0000 0.0000 0.0000 25.8739 0.0000 25.8739 25.8739 0.0000 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 11.8412 19.2592 0.0000 0.0000 -0.2137 -7.2370 0.0000 0.0000 0.0000 23.6498 0.0000 23.6498 23.6498 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 11.0033 16.6945 0.0000 0.0000 -0.2182 -7.2628 0.0000 0.0000 0.0000 20.2168 0.0000 20.2168 20.2168 0.0000 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 10.1765 14.7637 0.0000 0.0000 -0.2274 -7.3157 0.0000 0.0000 0.0000 17.3971 0.0000 17.3971 17.3971 0.0000 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 11.9158 23.4704 0.0000 0.0000 -0.2459 -7.4261 0.0000 0.0000 0.0000 27.7142 0.0000 27.7142 27.7142 0.0000 BRACKET: 0.049152 10.3171 -336.542 -8.18196 633.454 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 10.1468 14.8861 0.0000 0.0000 -0.2292 -7.3265 0.0000 0.0000 0.0000 17.4772 0.0000 17.4772 17.4772 0.0000 BRACKET: 0.0196608 2.8197 -336.542 -8.18196 57.0552 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 10.1703 14.7698 0.0000 0.0000 -0.2276 -7.3170 0.0000 0.0000 0.0000 17.3954 0.0000 17.3954 17.3954 0.0000 BRACKET: 0.0032768 0.0818013 -8.18196 0.00588459 57.0552 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 0.0237071 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 10.1693 14.7670 0.0000 0.0000 -0.2276 -7.3171 0.0000 0.0000 0.0000 17.3916 0.0000 17.3916 17.3916 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 40 10.1683 14.7642 0.0000 0.0000 -0.2276 -7.3171 0.0000 0.0000 0.0000 17.3878 0.0000 17.3878 17.3878 0.0000 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 10.1664 14.7586 0.0000 0.0000 -0.2276 -7.3171 0.0000 0.0000 0.0000 17.3803 0.0000 17.3803 17.3803 0.0000 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 10.1624 14.7475 0.0000 0.0000 -0.2276 -7.3172 0.0000 0.0000 0.0000 17.3651 0.0000 17.3651 17.3651 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 10.1546 14.7252 0.0000 0.0000 -0.2277 -7.3173 0.0000 0.0000 0.0000 17.3349 0.0000 17.3349 17.3349 0.0000 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 10.1390 14.6809 0.0000 0.0000 -0.2277 -7.3175 0.0000 0.0000 0.0000 17.2748 0.0000 17.2748 17.2748 0.0000 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 10.1081 14.5933 0.0000 0.0000 -0.2278 -7.3179 0.0000 0.0000 0.0000 17.1557 0.0000 17.1557 17.1557 0.0000 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 10.0471 14.4217 0.0000 0.0000 -0.2280 -7.3187 0.0000 0.0000 0.0000 16.9221 0.0000 16.9221 16.9221 0.0000 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 9.9287 14.0934 0.0000 0.0000 -0.2285 -7.3203 0.0000 0.0000 0.0000 16.4734 0.0000 16.4734 16.4734 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 9.7063 13.4959 0.0000 0.0000 -0.2293 -7.3236 0.0000 0.0000 0.0000 15.6493 0.0000 15.6493 15.6493 0.0000 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 9.3191 12.5374 0.0000 0.0000 -0.2310 -7.3302 0.0000 0.0000 0.0000 14.2953 0.0000 14.2953 14.2953 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 50 8.7760 11.5638 0.0000 0.0000 -0.2343 -7.3438 0.0000 0.0000 0.0000 12.7616 0.0000 12.7616 12.7616 0.0000 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 8.6247 13.3582 0.0000 0.0000 -0.2408 -7.3723 0.0000 0.0000 0.0000 14.3698 0.0000 14.3698 14.3698 0.0000 BRACKET: 0.049152 1.60817 -141.378 -45.8858 143.633 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 8.6248 11.5422 0.0000 0.0000 -0.2359 -7.3506 0.0000 0.0000 0.0000 12.5805 0.0000 12.5805 12.5805 0.0000 BRACKET: 0.032768 1.78927 -45.8858 0.114845 143.633 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 8.6366 11.5313 0.0000 0.0000 -0.2358 -7.3499 0.0000 0.0000 0.0000 12.5823 0.0000 12.5823 12.5823 0.0000 BRACKET: 0.025643 1.78927 -4.48006 0.114845 143.633 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 8.6259 11.5410 0.0000 0.0000 -0.2359 -7.3505 0.0000 0.0000 0.0000 12.5806 0.0000 12.5806 12.5806 0.0000 BRACKET: 0.0249305 1.78927 -0.344591 0.114845 143.633 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 8.6251 11.5419 0.0000 0.0000 -0.2359 -7.3505 0.0000 0.0000 0.0000 12.5805 0.0000 12.5805 12.5805 0.0000 BRACKET: 7.91667e-05 1.02304e-05 -0.344591 6.364e-07 0.114845 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 0.0160646 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 8.6233 11.5379 0.0000 0.0000 -0.2359 -7.3506 0.0000 0.0000 0.0000 12.5746 0.0000 12.5746 12.5746 0.0000 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 8.6215 11.5339 0.0000 0.0000 -0.2359 -7.3507 0.0000 0.0000 0.0000 12.5687 0.0000 12.5687 12.5687 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 8.6179 11.5259 0.0000 0.0000 -0.2359 -7.3509 0.0000 0.0000 0.0000 12.5569 0.0000 12.5569 12.5569 0.0000 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 8.6107 11.5098 0.0000 0.0000 -0.2360 -7.3512 0.0000 0.0000 0.0000 12.5334 0.0000 12.5334 12.5334 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 60 8.5964 11.4778 0.0000 0.0000 -0.2360 -7.3519 0.0000 0.0000 0.0000 12.4864 0.0000 12.4864 12.4864 0.0000 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 8.5680 11.4143 0.0000 0.0000 -0.2361 -7.3532 0.0000 0.0000 0.0000 12.3930 0.0000 12.3930 12.3930 0.0000 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 8.5117 11.2885 0.0000 0.0000 -0.2362 -7.3558 0.0000 0.0000 0.0000 12.2082 0.0000 12.2082 12.2082 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 8.4016 11.0428 0.0000 0.0000 -0.2365 -7.3611 0.0000 0.0000 0.0000 11.8467 0.0000 11.8467 11.8467 0.0000 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 8.1909 10.5746 0.0000 0.0000 -0.2371 -7.3718 0.0000 0.0000 0.0000 11.1566 0.0000 11.1566 11.1566 0.0000 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 7.8080 9.7306 0.0000 0.0000 -0.2382 -7.3934 0.0000 0.0000 0.0000 9.9071 0.0000 9.9071 9.9071 0.0000 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 7.1966 8.4106 0.0000 0.0000 -0.2402 -7.4371 0.0000 0.0000 0.0000 7.9298 0.0000 7.9298 7.9298 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 6.5949 7.2265 0.0000 0.0000 -0.2436 -7.5274 0.0000 0.0000 0.0000 6.0505 0.0000 6.0505 6.0505 0.0000 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 7.9090 10.5499 0.0000 0.0000 -0.2481 -7.7161 0.0000 0.0000 0.0000 10.4948 0.0000 10.4948 10.4948 0.0000 BRACKET: 0.112895 4.44432 -86.6428 -13.3608 130.938 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 6.5746 7.2202 0.0000 0.0000 -0.2442 -7.5458 0.0000 0.0000 0.0000 6.0048 0.0000 6.0048 6.0048 0.0000 BRACKET: 0.0752631 4.49004 -13.3608 1.20787 130.938 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 70 6.5751 7.2174 0.0000 0.0000 -0.2442 -7.5439 0.0000 0.0000 0.0000 6.0044 0.0000 6.0044 6.0044 0.0000 BRACKET: 0.00752631 0.046076 -13.3608 -0.247659 1.20787 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 6.5750 7.2178 0.0000 0.0000 -0.2442 -7.5442 0.0000 0.0000 0.0000 6.0044 0.0000 6.0044 6.0044 0.0000 BRACKET: 0.000752631 0.000377218 -0.247659 1.25362e-05 1.20787 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 0.00424034 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 6.5714 7.2138 0.0000 0.0000 -0.2441 -7.5445 0.0000 0.0000 0.0000 5.9967 0.0000 5.9967 5.9967 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 6.5678 7.2097 0.0000 0.0000 -0.2440 -7.5447 0.0000 0.0000 0.0000 5.9889 0.0000 5.9889 5.9889 0.0000 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 6.5607 7.2017 0.0000 0.0000 -0.2438 -7.5451 0.0000 0.0000 0.0000 5.9736 0.0000 5.9736 5.9736 0.0000 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 6.5466 7.1857 0.0000 0.0000 -0.2434 -7.5459 0.0000 0.0000 0.0000 5.9429 0.0000 5.9429 5.9429 0.0000 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 6.5185 7.1540 0.0000 0.0000 -0.2426 -7.5476 0.0000 0.0000 0.0000 5.8823 0.0000 5.8823 5.8823 0.0000 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 6.4631 7.0923 0.0000 0.0000 -0.2411 -7.5510 0.0000 0.0000 0.0000 5.7633 0.0000 5.7633 5.7633 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 6.3556 6.9751 0.0000 0.0000 -0.2381 -7.5577 0.0000 0.0000 0.0000 5.5349 0.0000 5.5349 5.5349 0.0000 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 6.1542 6.7652 0.0000 0.0000 -0.2319 -7.5712 0.0000 0.0000 0.0000 5.1163 0.0000 5.1163 5.1163 0.0000 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80 5.8050 6.4447 0.0000 0.0000 -0.2195 -7.5985 0.0000 0.0000 0.0000 4.4317 0.0000 4.4317 4.4317 0.0000 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 5.3225 6.2003 0.0000 0.0000 -0.1944 -7.6541 0.0000 0.0000 0.0000 3.6743 0.0000 3.6743 3.6743 0.0000 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 5.2245 7.3085 0.0000 0.0000 -0.1428 -7.7692 0.0000 0.0000 0.0000 4.6210 0.0000 4.6210 4.6210 0.0000 BRACKET: 0.140052 0.94669 -24.9669 -7.46625 27.8111 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 5.2049 6.2569 0.0000 0.0000 -0.1836 -7.6780 0.0000 0.0000 0.0000 3.6002 0.0000 3.6002 3.6002 0.0000 BRACKET: 0.0933677 1.02081 -7.46625 -0.0187514 27.8111 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 5.1745 6.3024 0.0000 0.0000 -0.1796 -7.6870 0.0000 0.0000 0.0000 3.6102 0.0000 3.6102 3.6102 0.0000 BRACKET: 0.0271548 0.074121 -7.46625 -0.0187514 2.75312 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 5.2015 6.2609 0.0000 0.0000 -0.1832 -7.6789 0.0000 0.0000 0.0000 3.6003 0.0000 3.6003 3.6003 0.0000 BRACKET: 0.0205335 0.074121 -7.46625 -0.0187514 0.258328 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 5.2046 6.2573 0.0000 0.0000 -0.1836 -7.6781 0.0000 0.0000 0.0000 3.6002 0.0000 3.6002 3.6002 0.0000 BRACKET: 0.000735699 8.8487e-05 -0.0187514 0.00895549 0.258328 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 5.2047 6.2572 0.0000 0.0000 -0.1836 -7.6781 0.0000 0.0000 0.0000 3.6002 0.0000 3.6002 3.6002 0.0000 BRACKET: 7.35699e-05 4.6682e-07 -0.0187514 -1.41988e-08 0.00895549 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 0.00638944 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 5.1918 6.2438 0.0000 0.0000 -0.1830 -7.6787 0.0000 0.0000 0.0000 3.5739 0.0000 3.5739 3.5739 0.0000 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 5.1791 6.2305 0.0000 0.0000 -0.1824 -7.6794 0.0000 0.0000 0.0000 3.5477 0.0000 3.5477 3.5477 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 90 5.1538 6.2041 0.0000 0.0000 -0.1813 -7.6807 0.0000 0.0000 0.0000 3.4960 0.0000 3.4960 3.4960 0.0000 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 5.1041 6.1524 0.0000 0.0000 -0.1790 -7.6832 0.0000 0.0000 0.0000 3.3943 0.0000 3.3943 3.3943 0.0000 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 5.0080 6.0534 0.0000 0.0000 -0.1744 -7.6884 0.0000 0.0000 0.0000 3.1987 0.0000 3.1987 3.1987 0.0000 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 4.8296 5.8724 0.0000 0.0000 -0.1651 -7.6988 0.0000 0.0000 0.0000 2.8382 0.0000 2.8382 2.8382 0.0000 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 4.5276 5.5798 0.0000 0.0000 -0.1464 -7.7198 0.0000 0.0000 0.0000 2.2411 0.0000 2.2411 2.2411 0.0000 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 4.1424 5.2751 0.0000 0.0000 -0.1085 -7.7633 0.0000 0.0000 0.0000 1.5458 0.0000 1.5458 1.5458 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 4.2502 5.8235 0.0000 0.0000 -0.0305 -7.8553 0.0000 0.0000 0.0000 2.1880 0.0000 2.1880 2.1880 0.0000 BRACKET: 0.0792515 0.695261 -38.945 -13.6266 38.1927 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 4.0570 5.2680 0.0000 0.0000 -0.0882 -7.7869 0.0000 0.0000 0.0000 1.4499 0.0000 1.4499 1.4499 0.0000 BRACKET: 0.0528343 0.73802 -13.6266 -0.0838146 38.1927 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 4.0477 5.2853 0.0000 0.0000 -0.0825 -7.7936 0.0000 0.0000 0.0000 1.4570 0.0000 1.4570 1.4570 0.0000 BRACKET: 0.01785 0.0958488 -13.6266 -0.0838146 3.70636 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 4.0558 5.2694 0.0000 0.0000 -0.0876 -7.7876 0.0000 0.0000 0.0000 1.4500 0.0000 1.4500 1.4500 0.0000 BRACKET: 0.0143516 0.0958488 -13.6266 -0.0838146 0.294805 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 0.000452631 s/step 5.23878e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100 4.0567 5.2683 0.0000 0.0000 -0.0880 -7.7871 0.0000 0.0000 0.0000 1.4499 0.0000 1.4499 1.4499 0.0000 BRACKET: 0.000388715 4.46113e-05 -0.0838146 -4.24634e-06 0.294805 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 0.00392595 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 4.0175 5.2313 0.0000 0.0000 -0.0860 -7.7911 0.0000 0.0000 0.0000 1.3718 0.0000 1.3718 1.3718 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 3.9789 5.1951 0.0000 0.0000 -0.0839 -7.7951 0.0000 0.0000 0.0000 1.2949 0.0000 1.2949 1.2949 0.0000 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 3.9033 5.1248 0.0000 0.0000 -0.0798 -7.8032 0.0000 0.0000 0.0000 1.1451 0.0000 1.1451 1.1451 0.0000 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 3.7587 4.9930 0.0000 0.0000 -0.0715 -7.8195 0.0000 0.0000 0.0000 0.8607 0.0000 0.8607 0.8607 0.0000 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 3.4958 4.7654 0.0000 0.0000 -0.0547 -7.8525 0.0000 0.0000 0.0000 0.3541 0.0000 0.3541 0.3541 0.0000 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 3.0732 4.4598 0.0000 0.0000 -0.0202 -7.9200 0.0000 0.0000 0.0000 -0.4073 0.0000 -0.4073 -0.4073 0.0000 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 2.6293 4.4882 0.0000 0.0000 0.0520 -8.0619 0.0000 0.0000 0.0000 -0.8924 0.0000 -0.8924 -0.8924 0.0000 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 3.2557 7.4049 0.0000 0.0000 0.2095 -8.3743 0.0000 0.0000 0.0000 2.4958 0.0000 2.4958 2.4958 0.0000 BRACKET: 0.192626 3.38821 -18.4172 3.47383 49.7467 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 2.6645 4.4243 0.0000 0.0000 0.0403 -8.0389 0.0000 0.0000 0.0000 -0.9098 0.0000 -0.9098 -0.9098 0.0000 BRACKET: 0.0642086 0.502521 -18.4172 -0.0392943 3.47383 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 110 2.6604 4.4297 0.0000 0.0000 0.0415 -8.0412 0.0000 0.0000 0.0000 -0.9096 0.0000 -0.9096 -0.9096 0.0000 BRACKET: 0.0551087 0.502521 -18.4172 -0.0392943 0.310974 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 2.6640 4.4249 0.0000 0.0000 0.0404 -8.0392 0.0000 0.0000 0.0000 -0.9098 0.0000 -0.9098 -0.9098 0.0000 BRACKET: 0.0010111 0.000139556 -0.0392943 -7.30964e-06 0.310974 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00417736 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 2.5788 4.3514 0.0000 0.0000 0.0461 -8.0464 0.0000 0.0000 0.0000 -1.0701 0.0000 -1.0701 -1.0701 0.0000 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 2.4993 4.2855 0.0000 0.0000 0.0519 -8.0537 0.0000 0.0000 0.0000 -1.2171 0.0000 -1.2171 -1.2171 0.0000 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 2.3575 4.1769 0.0000 0.0000 0.0634 -8.0685 0.0000 0.0000 0.0000 -1.4707 0.0000 -1.4707 -1.4707 0.0000 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 2.1423 4.0527 0.0000 0.0000 0.0868 -8.0986 0.0000 0.0000 0.0000 -1.8168 0.0000 -1.8168 -1.8168 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 1.9843 4.1813 0.0000 0.0000 0.1351 -8.1611 0.0000 0.0000 0.0000 -1.8605 0.0000 -1.8605 -1.8605 0.0000 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 2.7446 5.9853 0.0000 0.0000 0.2372 -8.2959 0.0000 0.0000 0.0000 0.6711 0.0000 0.6711 0.6711 0.0000 BRACKET: 0.0959658 2.5316 -14.8977 12.2048 67.0795 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 2.0106 4.0607 0.0000 0.0000 0.1131 -8.1326 0.0000 0.0000 0.0000 -1.9481 0.0000 -1.9481 -1.9481 0.0000 BRACKET: 0.0319886 0.131328 -14.8977 -0.0111883 12.2048 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 2.0047 4.0682 0.0000 0.0000 0.1153 -8.1354 0.0000 0.0000 0.0000 -1.9473 0.0000 -1.9473 -1.9473 0.0000 BRACKET: 0.0190423 0.131328 -14.8977 -0.0111883 1.20832 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 120 2.0100 4.0614 0.0000 0.0000 0.1133 -8.1329 0.0000 0.0000 0.0000 -1.9481 0.0000 -1.9481 -1.9481 0.0000 BRACKET: 0.0177476 0.131328 -14.8977 -0.0111883 0.110742 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 2.0105 4.0608 0.0000 0.0000 0.1131 -8.1326 0.0000 0.0000 0.0000 -1.9481 0.0000 -1.9481 -1.9481 0.0000 BRACKET: 0.000143848 7.23346e-06 -0.0111883 0.00100451 0.110742 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00189287 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 1.9467 4.0274 0.0000 0.0000 0.1172 -8.1350 0.0000 0.0000 0.0000 -2.0437 0.0000 -2.0437 -2.0437 0.0000 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 1.8850 3.9955 0.0000 0.0000 0.1212 -8.1373 0.0000 0.0000 0.0000 -2.1356 0.0000 -2.1356 -2.1356 0.0000 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 1.7678 3.9364 0.0000 0.0000 0.1292 -8.1420 0.0000 0.0000 0.0000 -2.3086 0.0000 -2.3086 -2.3086 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 1.5589 3.8365 0.0000 0.0000 0.1455 -8.1517 0.0000 0.0000 0.0000 -2.6108 0.0000 -2.6108 -2.6108 0.0000 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 1.2417 3.7102 0.0000 0.0000 0.1787 -8.1716 0.0000 0.0000 0.0000 -3.0410 0.0000 -3.0410 -3.0410 0.0000 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 1.0063 3.7512 0.0000 0.0000 0.2475 -8.2143 0.0000 0.0000 0.0000 -3.2092 0.0000 -3.2092 -3.2092 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 2.0979 5.0131 0.0000 0.0000 0.3950 -8.3113 0.0000 0.0000 0.0000 -0.8054 0.0000 -0.8054 -0.8054 0.0000 BRACKET: 0.247014 2.40383 -7.63841 3.5329 25.6243 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 1.0237 3.6958 0.0000 0.0000 0.2254 -8.2004 0.0000 0.0000 0.0000 -3.2554 0.0000 -3.2554 -3.2554 0.0000 BRACKET: 0.0823379 0.214426 -7.63841 0.0060897 3.5329 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 130 1.0344 3.6891 0.0000 0.0000 0.2206 -8.1974 0.0000 0.0000 0.0000 -3.2533 0.0000 -3.2533 -3.2533 0.0000 BRACKET: 0.0317083 0.0461762 -0.755965 0.0060897 3.5329 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 1.0247 3.6951 0.0000 0.0000 0.2249 -8.2001 0.0000 0.0000 0.0000 -3.2554 0.0000 -3.2554 -3.2554 0.0000 BRACKET: 0.0266454 0.0461762 -0.0700929 0.0060897 3.5329 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 1.0238 3.6958 0.0000 0.0000 0.2253 -8.2003 0.0000 0.0000 0.0000 -3.2554 0.0000 -3.2554 -3.2554 0.0000 BRACKET: 0.000562551 1.81306e-05 -0.0700929 -0.00152833 0.0060897 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00201475 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 0.9874 3.6543 0.0000 0.0000 0.2285 -8.2038 0.0000 0.0000 0.0000 -3.3336 0.0000 -3.3336 -3.3336 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 0.9534 3.6161 0.0000 0.0000 0.2318 -8.2073 0.0000 0.0000 0.0000 -3.4060 0.0000 -3.4060 -3.4060 0.0000 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 0.8929 3.5493 0.0000 0.0000 0.2383 -8.2143 0.0000 0.0000 0.0000 -3.5338 0.0000 -3.5338 -3.5338 0.0000 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 0.8015 3.4547 0.0000 0.0000 0.2514 -8.2284 0.0000 0.0000 0.0000 -3.7208 0.0000 -3.7208 -3.7208 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 0.7365 3.4214 0.0000 0.0000 0.2781 -8.2568 0.0000 0.0000 0.0000 -3.8208 0.0000 -3.8208 -3.8208 0.0000 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 1.0737 3.9820 0.0000 0.0000 0.3336 -8.3151 0.0000 0.0000 0.0000 -2.9258 0.0000 -2.9258 -2.9258 0.0000 BRACKET: 0.0965192 0.894957 -8.78544 2.56828 25.2392 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 0.7375 3.4107 0.0000 0.0000 0.2720 -8.2503 0.0000 0.0000 0.0000 -3.8302 0.0000 -3.8302 -3.8302 0.0000 BRACKET: 0.0321731 0.109336 -8.78544 0.000505042 2.56828 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00118694 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 140 0.7248 3.3679 0.0000 0.0000 0.2743 -8.2507 0.0000 0.0000 0.0000 -3.8837 0.0000 -3.8837 -3.8837 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 0.7137 3.3274 0.0000 0.0000 0.2766 -8.2512 0.0000 0.0000 0.0000 -3.9334 0.0000 -3.9334 -3.9334 0.0000 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 0.6962 3.2534 0.0000 0.0000 0.2813 -8.2520 0.0000 0.0000 0.0000 -4.0211 0.0000 -4.0211 -4.0211 0.0000 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 0.6798 3.1336 0.0000 0.0000 0.2906 -8.2536 0.0000 0.0000 0.0000 -4.1496 0.0000 -4.1496 -4.1496 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 0.7219 3.0061 0.0000 0.0000 0.3095 -8.2570 0.0000 0.0000 0.0000 -4.2195 0.0000 -4.2195 -4.2195 0.0000 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 1.1046 3.2009 0.0000 0.0000 0.3481 -8.2642 0.0000 0.0000 0.0000 -3.6106 0.0000 -3.6106 -3.6106 0.0000 BRACKET: 0.112302 0.608877 -5.19963 1.46777 14.7962 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 0.7041 3.0213 0.0000 0.0000 0.3053 -8.2562 0.0000 0.0000 0.0000 -4.2255 0.0000 -4.2255 -4.2255 0.0000 BRACKET: 0.0374341 0.075891 -5.19963 0.000111416 1.46777 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000867024 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 0.7032 2.9824 0.0000 0.0000 0.3065 -8.2553 0.0000 0.0000 0.0000 -4.2633 0.0000 -4.2633 -4.2633 0.0000 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 0.7029 2.9453 0.0000 0.0000 0.3076 -8.2543 0.0000 0.0000 0.0000 -4.2985 0.0000 -4.2985 -4.2985 0.0000 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 0.7044 2.8767 0.0000 0.0000 0.3099 -8.2523 0.0000 0.0000 0.0000 -4.3613 0.0000 -4.3613 -4.3613 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 150 0.7152 2.7622 0.0000 0.0000 0.3145 -8.2484 0.0000 0.0000 0.0000 -4.4565 0.0000 -4.4565 -4.4565 0.0000 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 0.7687 2.6232 0.0000 0.0000 0.3238 -8.2407 0.0000 0.0000 0.0000 -4.5249 0.0000 -4.5249 -4.5249 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 1.0026 2.7060 0.0000 0.0000 0.3426 -8.2255 0.0000 0.0000 0.0000 -4.1743 0.0000 -4.1743 -4.1743 0.0000 BRACKET: 0.108022 0.35061 -4.15766 0.355343 9.38183 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 0.7615 2.6317 0.0000 0.0000 0.3229 -8.2415 0.0000 0.0000 0.0000 -4.5254 0.0000 -4.5254 -4.5254 0.0000 BRACKET: 0.0360074 0.0689238 -4.15766 -0.0959708 0.355343 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 0.7630 2.6298 0.0000 0.0000 0.3231 -8.2413 0.0000 0.0000 0.0000 -4.5254 0.0000 -4.5254 -4.5254 0.0000 BRACKET: 0.00360074 0.000503707 -0.0959708 -1.1465e-07 0.355343 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000729906 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 0.7599 2.6020 0.0000 0.0000 0.3229 -8.2404 0.0000 0.0000 0.0000 -4.5556 0.0000 -4.5556 -4.5556 0.0000 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 0.7571 2.5753 0.0000 0.0000 0.3227 -8.2395 0.0000 0.0000 0.0000 -4.5845 0.0000 -4.5845 -4.5845 0.0000 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 0.7523 2.5246 0.0000 0.0000 0.3223 -8.2378 0.0000 0.0000 0.0000 -4.6386 0.0000 -4.6386 -4.6386 0.0000 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 0.7464 2.4349 0.0000 0.0000 0.3214 -8.2343 0.0000 0.0000 0.0000 -4.7315 0.0000 -4.7315 -4.7315 0.0000 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 0.7488 2.3021 0.0000 0.0000 0.3198 -8.2272 0.0000 0.0000 0.0000 -4.8564 0.0000 -4.8564 -4.8564 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 160 0.8111 2.2242 0.0000 0.0000 0.3167 -8.2132 0.0000 0.0000 0.0000 -4.8611 0.0000 -4.8611 -4.8611 0.0000 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 1.1683 2.8264 0.0000 0.0000 0.3110 -8.1854 0.0000 0.0000 0.0000 -3.8797 0.0000 -3.8797 -3.8797 0.0000 BRACKET: 0.202668 0.981436 -2.4922 2.3598 12.1975 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 0.7713 2.2307 0.0000 0.0000 0.3182 -8.2200 0.0000 0.0000 0.0000 -4.8998 0.0000 -4.8998 -4.8998 0.0000 BRACKET: 0.0675559 0.0433711 -2.4922 -0.00197401 2.3598 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 0.7744 2.2274 0.0000 0.0000 0.3181 -8.2193 0.0000 0.0000 0.0000 -4.8994 0.0000 -4.8994 -4.8994 0.0000 BRACKET: 0.0380308 0.0433711 -2.4922 -0.00197401 0.233728 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 0.7716 2.2304 0.0000 0.0000 0.3182 -8.2199 0.0000 0.0000 0.0000 -4.8998 0.0000 -4.8998 -4.8998 0.0000 BRACKET: 0.0350783 0.0433711 -2.4922 -0.00197401 0.0215914 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 0.7713 2.2307 0.0000 0.0000 0.3182 -8.2200 0.0000 0.0000 0.0000 -4.8998 0.0000 -4.8998 -4.8998 0.0000 BRACKET: 0.000328056 3.24388e-06 -0.00197401 0.00038249 0.0215914 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000851413 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 0.7702 2.2027 0.0000 0.0000 0.3179 -8.2202 0.0000 0.0000 0.0000 -4.9294 0.0000 -4.9294 -4.9294 0.0000 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 0.7693 2.1757 0.0000 0.0000 0.3175 -8.2203 0.0000 0.0000 0.0000 -4.9579 0.0000 -4.9579 -4.9579 0.0000 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 0.7684 2.1244 0.0000 0.0000 0.3168 -8.2207 0.0000 0.0000 0.0000 -5.0111 0.0000 -5.0111 -5.0111 0.0000 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 0.7699 2.0333 0.0000 0.0000 0.3154 -8.2213 0.0000 0.0000 0.0000 -5.1028 0.0000 -5.1028 -5.1028 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 170 0.7860 1.8968 0.0000 0.0000 0.3125 -8.2226 0.0000 0.0000 0.0000 -5.2272 0.0000 -5.2272 -5.2272 0.0000 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 0.8710 1.8076 0.0000 0.0000 0.3068 -8.2250 0.0000 0.0000 0.0000 -5.2397 0.0000 -5.2397 -5.2397 0.0000 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 1.2507 2.3716 0.0000 0.0000 0.2954 -8.2298 0.0000 0.0000 0.0000 -4.3122 0.0000 -4.3122 -4.3122 0.0000 BRACKET: 0.170643 0.927498 -2.99296 2.5608 13.7674 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 0.8232 1.8182 0.0000 0.0000 0.3094 -8.2239 0.0000 0.0000 0.0000 -5.2732 0.0000 -5.2732 -5.2732 0.0000 BRACKET: 0.056881 0.0459588 -2.99296 -0.00155055 2.5608 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 0.8273 1.8147 0.0000 0.0000 0.3091 -8.2240 0.0000 0.0000 0.0000 -5.2728 0.0000 -5.2728 -5.2728 0.0000 BRACKET: 0.0332994 0.0459588 -2.99296 -0.00155055 0.254372 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 0.8236 1.8178 0.0000 0.0000 0.3094 -8.2239 0.0000 0.0000 0.0000 -5.2732 0.0000 -5.2732 -5.2732 0.0000 BRACKET: 0.0309412 0.0459588 -2.99296 -0.00155055 0.0240386 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 0.8232 1.8181 0.0000 0.0000 0.3094 -8.2239 0.0000 0.0000 0.0000 -5.2732 0.0000 -5.2732 -5.2732 0.0000 BRACKET: 0.000262017 2.95321e-06 -0.00155055 0.00100833 0.0240386 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 0.8232 1.8181 0.0000 0.0000 0.3094 -8.2239 0.0000 0.0000 0.0000 -5.2732 0.0000 -5.2732 -5.2732 0.0000 BRACKET: 2.62017e-05 1.2309e-08 -0.00155055 -3.13451e-11 0.00100833 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000800093 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 0.8209 1.7944 0.0000 0.0000 0.3093 -8.2253 0.0000 0.0000 0.0000 -5.3007 0.0000 -5.3007 -5.3007 0.0000 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 0.8188 1.7715 0.0000 0.0000 0.3092 -8.2267 0.0000 0.0000 0.0000 -5.3270 0.0000 -5.3270 -5.3270 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 180 0.8158 1.7282 0.0000 0.0000 0.3091 -8.2294 0.0000 0.0000 0.0000 -5.3763 0.0000 -5.3763 -5.3763 0.0000 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 0.8137 1.6513 0.0000 0.0000 0.3088 -8.2349 0.0000 0.0000 0.0000 -5.4611 0.0000 -5.4611 -5.4611 0.0000 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 0.8254 1.5364 0.0000 0.0000 0.3082 -8.2460 0.0000 0.0000 0.0000 -5.5760 0.0000 -5.5760 -5.5760 0.0000 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 0.9117 1.4616 0.0000 0.0000 0.3074 -8.2683 0.0000 0.0000 0.0000 -5.5876 0.0000 -5.5876 -5.5876 0.0000 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 1.3348 1.9269 0.0000 0.0000 0.3066 -8.3139 0.0000 0.0000 0.0000 -4.7456 0.0000 -4.7456 -4.7456 0.0000 BRACKET: 0.168425 0.842081 -2.79398 2.37311 12.6052 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 0.8616 1.4704 0.0000 0.0000 0.3077 -8.2580 0.0000 0.0000 0.0000 -5.6183 0.0000 -5.6183 -5.6183 0.0000 BRACKET: 0.0561418 0.0423099 -2.79398 0.00177926 2.37311 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 0.8569 1.4743 0.0000 0.0000 0.3078 -8.2568 0.0000 0.0000 0.0000 -5.6179 0.0000 -5.6179 -5.6179 0.0000 BRACKET: 0.0288483 0.0306712 -0.277295 0.00177926 2.37311 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 0.8611 1.4707 0.0000 0.0000 0.3077 -8.2579 0.0000 0.0000 0.0000 -5.6183 0.0000 -5.6183 -5.6183 0.0000 BRACKET: 0.026119 0.0306712 -0.0261232 0.00177926 2.37311 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 0.8615 1.4704 0.0000 0.0000 0.3077 -8.2580 0.0000 0.0000 0.0000 -5.6183 0.0000 -5.6183 -5.6183 0.0000 BRACKET: 0.000303261 3.7029e-06 -0.0261232 -0.00101094 0.00177926 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 0.8616 1.4704 0.0000 0.0000 0.3077 -8.2580 0.0000 0.0000 0.0000 -5.6183 0.0000 -5.6183 -5.6183 0.0000 BRACKET: 3.03261e-05 1.7204e-08 -0.00101094 -8.34525e-10 0.00177926 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000846362 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 190 0.8535 1.4527 0.0000 0.0000 0.3076 -8.2587 0.0000 0.0000 0.0000 -5.6449 0.0000 -5.6449 -5.6449 0.0000 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 0.8457 1.4357 0.0000 0.0000 0.3075 -8.2595 0.0000 0.0000 0.0000 -5.6706 0.0000 -5.6706 -5.6706 0.0000 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 0.8314 1.4035 0.0000 0.0000 0.3073 -8.2610 0.0000 0.0000 0.0000 -5.7187 0.0000 -5.7187 -5.7187 0.0000 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 0.8074 1.3469 0.0000 0.0000 0.3069 -8.2640 0.0000 0.0000 0.0000 -5.8028 0.0000 -5.8028 -5.8028 0.0000 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 0.7776 1.2644 0.0000 0.0000 0.3063 -8.2701 0.0000 0.0000 0.0000 -5.9219 0.0000 -5.9219 -5.9219 0.0000 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 0.7926 1.2214 0.0000 0.0000 0.3053 -8.2829 0.0000 0.0000 0.0000 -5.9636 0.0000 -5.9636 -5.9636 0.0000 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 1.1284 1.6226 0.0000 0.0000 0.3048 -8.3106 0.0000 0.0000 0.0000 -5.2548 0.0000 -5.2548 -5.2548 0.0000 BRACKET: 0.153965 0.708808 -3.36654 1.74408 12.1101 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 0.7763 1.2178 0.0000 0.0000 0.3055 -8.2785 0.0000 0.0000 0.0000 -5.9789 0.0000 -5.9789 -5.9789 0.0000 BRACKET: 0.0513216 0.0569854 -3.36654 -0.00160918 1.74408 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 0.7774 1.2173 0.0000 0.0000 0.3055 -8.2789 0.0000 0.0000 0.0000 -5.9787 0.0000 -5.9787 -5.9787 0.0000 BRACKET: 0.0355721 0.0569854 -3.36654 -0.00160918 0.172783 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 0.7764 1.2177 0.0000 0.0000 0.3055 -8.2785 0.0000 0.0000 0.0000 -5.9789 0.0000 -5.9789 -5.9789 0.0000 BRACKET: 0.0339972 0.0569854 -3.36654 -0.00160918 0.0158284 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 0.00016139 s/step 1.86794e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 200 0.7763 1.2178 0.0000 0.0000 0.3055 -8.2785 0.0000 0.0000 0.0000 -5.9789 0.0000 -5.9789 -5.9789 0.0000 BRACKET: 0.000174994 1.25704e-06 -0.00160918 0.000134563 0.0158284 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000867297 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 0.7671 1.2024 0.0000 0.0000 0.3047 -8.2790 0.0000 0.0000 0.0000 -6.0047 0.0000 -6.0047 -6.0047 0.0000 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 0.7583 1.1878 0.0000 0.0000 0.3040 -8.2795 0.0000 0.0000 0.0000 -6.0295 0.0000 -6.0295 -6.0295 0.0000 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 0.7418 1.1604 0.0000 0.0000 0.3024 -8.2805 0.0000 0.0000 0.0000 -6.0759 0.0000 -6.0759 -6.0759 0.0000 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 0.7134 1.1137 0.0000 0.0000 0.2992 -8.2826 0.0000 0.0000 0.0000 -6.1562 0.0000 -6.1562 -6.1562 0.0000 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 0.6748 1.0518 0.0000 0.0000 0.2931 -8.2869 0.0000 0.0000 0.0000 -6.2672 0.0000 -6.2672 -6.2672 0.0000 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 0.6721 1.0514 0.0000 0.0000 0.2811 -8.2963 0.0000 0.0000 0.0000 -6.2916 0.0000 -6.2916 -6.2916 0.0000 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 0.9739 1.5333 0.0000 0.0000 0.2583 -8.3181 0.0000 0.0000 0.0000 -5.5526 0.0000 -5.5526 -5.5526 0.0000 BRACKET: 0.14578 0.739002 -3.20745 2.19546 13.0564 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 0.6611 1.0320 0.0000 0.0000 0.2859 -8.2923 0.0000 0.0000 0.0000 -6.3133 0.0000 -6.3133 -6.3133 0.0000 BRACKET: 0.0485933 0.0461692 -3.20745 0.00154219 2.19546 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 0.6609 1.0314 0.0000 0.0000 0.2866 -8.2918 0.0000 0.0000 0.0000 -6.3129 0.0000 -6.3129 -6.3129 0.0000 BRACKET: 0.022649 0.0217173 -0.3187 0.00154219 2.19546 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 210 0.6611 1.0319 0.0000 0.0000 0.2860 -8.2923 0.0000 0.0000 0.0000 -6.3133 0.0000 -6.3133 -6.3133 0.0000 BRACKET: 0.0200545 0.0217173 -0.0304773 0.00154219 2.19546 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 0.6611 1.0320 0.0000 0.0000 0.2859 -8.2923 0.0000 0.0000 0.0000 -6.3133 0.0000 -6.3133 -6.3133 0.0000 BRACKET: 0.0197951 0.0217173 -0.00165972 0.00154219 2.19546 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 0.6611 1.0320 0.0000 0.0000 0.2859 -8.2923 0.0000 0.0000 0.0000 -6.3133 0.0000 -6.3133 -6.3133 0.0000 BRACKET: 2.88271e-05 1.24002e-08 -0.00165972 4.50947e-10 0.00154219 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00054874 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 0.6530 1.0231 0.0000 0.0000 0.2845 -8.2931 0.0000 0.0000 0.0000 -6.3326 0.0000 -6.3326 -6.3326 0.0000 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 0.6450 1.0147 0.0000 0.0000 0.2831 -8.2939 0.0000 0.0000 0.0000 -6.3511 0.0000 -6.3511 -6.3511 0.0000 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 0.6299 0.9994 0.0000 0.0000 0.2802 -8.2954 0.0000 0.0000 0.0000 -6.3859 0.0000 -6.3859 -6.3859 0.0000 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 0.6025 0.9746 0.0000 0.0000 0.2746 -8.2985 0.0000 0.0000 0.0000 -6.4469 0.0000 -6.4469 -6.4469 0.0000 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 0.5594 0.9481 0.0000 0.0000 0.2633 -8.3049 0.0000 0.0000 0.0000 -6.5341 0.0000 -6.5341 -6.5341 0.0000 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 0.5204 0.9850 0.0000 0.0000 0.2409 -8.3180 0.0000 0.0000 0.0000 -6.5717 0.0000 -6.5717 -6.5717 0.0000 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 0.6337 1.4064 0.0000 0.0000 0.1966 -8.3461 0.0000 0.0000 0.0000 -6.1093 0.0000 -6.1093 -6.1093 0.0000 BRACKET: 0.17156 0.462424 -2.24774 0.922211 7.15032 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 220 0.5253 0.9620 0.0000 0.0000 0.2474 -8.3141 0.0000 0.0000 0.0000 -6.5795 0.0000 -6.5795 -6.5795 0.0000 BRACKET: 0.0571868 0.045351 -2.24774 0.0030098 0.922211 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 0.5273 0.9579 0.0000 0.0000 0.2490 -8.3132 0.0000 0.0000 0.0000 -6.5790 0.0000 -6.5790 -6.5790 0.0000 BRACKET: 0.0207377 0.00772584 -0.220729 0.0030098 0.922211 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 0.5255 0.9615 0.0000 0.0000 0.2476 -8.3140 0.0000 0.0000 0.0000 -6.5795 0.0000 -6.5795 -6.5795 0.0000 BRACKET: 0.0170928 0.00772584 -0.0193519 0.0030098 0.922211 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 0.5253 0.9619 0.0000 0.0000 0.2474 -8.3141 0.0000 0.0000 0.0000 -6.5795 0.0000 -6.5795 -6.5795 0.0000 BRACKET: 0.00040499 3.39114e-06 -0.0193519 9.58007e-08 0.0030098 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000474929 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 0.5199 0.9538 0.0000 0.0000 0.2466 -8.3156 0.0000 0.0000 0.0000 -6.5953 0.0000 -6.5953 -6.5953 0.0000 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 0.5146 0.9464 0.0000 0.0000 0.2458 -8.3171 0.0000 0.0000 0.0000 -6.6102 0.0000 -6.6102 -6.6102 0.0000 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 0.5048 0.9340 0.0000 0.0000 0.2441 -8.3200 0.0000 0.0000 0.0000 -6.6371 0.0000 -6.6371 -6.6371 0.0000 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 0.4878 0.9185 0.0000 0.0000 0.2408 -8.3260 0.0000 0.0000 0.0000 -6.6789 0.0000 -6.6789 -6.6789 0.0000 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 0.4644 0.9239 0.0000 0.0000 0.2342 -8.3380 0.0000 0.0000 0.0000 -6.7155 0.0000 -6.7155 -6.7155 0.0000 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 0.4597 1.0797 0.0000 0.0000 0.2211 -8.3622 0.0000 0.0000 0.0000 -6.6017 0.0000 -6.6017 -6.6017 0.0000 BRACKET: 0.0827546 0.113732 -2.46276 -0.191886 4.30461 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 230 0.4614 0.9308 0.0000 0.0000 0.2329 -8.3404 0.0000 0.0000 0.0000 -6.7153 0.0000 -6.7153 -6.7153 0.0000 BRACKET: 0.0331018 0.0365789 -2.46276 -0.191886 0.260478 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 0.4630 0.9266 0.0000 0.0000 0.2336 -8.3390 0.0000 0.0000 0.0000 -6.7157 0.0000 -6.7157 -6.7157 0.0000 BRACKET: 0.00551697 0.000413903 -0.191886 3.0454e-05 0.260478 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000308139 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 0.4586 0.9214 0.0000 0.0000 0.2336 -8.3409 0.0000 0.0000 0.0000 -6.7273 0.0000 -6.7273 -6.7273 0.0000 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 0.4544 0.9167 0.0000 0.0000 0.2336 -8.3429 0.0000 0.0000 0.0000 -6.7381 0.0000 -6.7381 -6.7381 0.0000 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 0.4465 0.9091 0.0000 0.0000 0.2337 -8.3468 0.0000 0.0000 0.0000 -6.7575 0.0000 -6.7575 -6.7575 0.0000 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 0.4331 0.9006 0.0000 0.0000 0.2337 -8.3546 0.0000 0.0000 0.0000 -6.7872 0.0000 -6.7872 -6.7872 0.0000 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 0.4153 0.9107 0.0000 0.0000 0.2339 -8.3703 0.0000 0.0000 0.0000 -6.8104 0.0000 -6.8104 -6.8104 0.0000 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 0.4159 1.0379 0.0000 0.0000 0.2341 -8.4019 0.0000 0.0000 0.0000 -6.7141 0.0000 -6.7141 -6.7141 0.0000 BRACKET: 0.093197 0.0963233 -1.52133 0.0228105 3.06846 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 0.4165 0.9081 0.0000 0.0000 0.2339 -8.3687 0.0000 0.0000 0.0000 -6.8102 0.0000 -6.8102 -6.8102 0.0000 BRACKET: 0.0652379 0.0963233 -0.13095 0.0228105 3.06846 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 0.4154 0.9103 0.0000 0.0000 0.2339 -8.3700 0.0000 0.0000 0.0000 -6.8104 0.0000 -6.8104 -6.8104 0.0000 BRACKET: 0.00310657 0.000173193 -0.13095 5.43071e-06 0.0228105 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000174954 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 240 0.4127 0.9061 0.0000 0.0000 0.2343 -8.3710 0.0000 0.0000 0.0000 -6.8179 0.0000 -6.8179 -6.8179 0.0000 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 0.4100 0.9023 0.0000 0.0000 0.2346 -8.3719 0.0000 0.0000 0.0000 -6.8250 0.0000 -6.8250 -6.8250 0.0000 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 0.4051 0.8954 0.0000 0.0000 0.2354 -8.3739 0.0000 0.0000 0.0000 -6.8380 0.0000 -6.8380 -6.8380 0.0000 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 0.3966 0.8850 0.0000 0.0000 0.2369 -8.3777 0.0000 0.0000 0.0000 -6.8592 0.0000 -6.8592 -6.8592 0.0000 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 0.3853 0.8780 0.0000 0.0000 0.2398 -8.3855 0.0000 0.0000 0.0000 -6.8824 0.0000 -6.8824 -6.8824 0.0000 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 0.3848 0.9196 0.0000 0.0000 0.2457 -8.4011 0.0000 0.0000 0.0000 -6.8511 0.0000 -6.8511 -6.8511 0.0000 BRACKET: 0.105613 0.0313457 -1.02394 -0.292691 1.18689 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 0.3828 0.8803 0.0000 0.0000 0.2410 -8.3886 0.0000 0.0000 0.0000 -6.8845 0.0000 -6.8845 -6.8845 0.0000 BRACKET: 0.0704085 0.0333978 -0.292691 -0.00105881 1.18689 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 0.3822 0.8821 0.0000 0.0000 0.2415 -8.3898 0.0000 0.0000 0.0000 -6.8842 0.0000 -6.8842 -6.8842 0.0000 BRACKET: 0.0196085 0.00205202 -0.292691 -0.00105881 0.117076 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 0.3827 0.8804 0.0000 0.0000 0.2410 -8.3887 0.0000 0.0000 0.0000 -6.8845 0.0000 -6.8845 -6.8845 0.0000 BRACKET: 0.0145285 0.00205202 -0.292691 -0.00105881 0.0107481 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 0.3828 0.8803 0.0000 0.0000 0.2410 -8.3886 0.0000 0.0000 0.0000 -6.8845 0.0000 -6.8845 -6.8845 0.0000 BRACKET: 0.000564444 2.76091e-06 -0.00105881 0.000121815 0.0107481 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000178325 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 250 0.3792 0.8780 0.0000 0.0000 0.2415 -8.3898 0.0000 0.0000 0.0000 -6.8911 0.0000 -6.8911 -6.8911 0.0000 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 0.3757 0.8759 0.0000 0.0000 0.2420 -8.3910 0.0000 0.0000 0.0000 -6.8974 0.0000 -6.8974 -6.8974 0.0000 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 0.3688 0.8720 0.0000 0.0000 0.2430 -8.3934 0.0000 0.0000 0.0000 -6.9096 0.0000 -6.9096 -6.9096 0.0000 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 0.3559 0.8656 0.0000 0.0000 0.2450 -8.3981 0.0000 0.0000 0.0000 -6.9317 0.0000 -6.9317 -6.9317 0.0000 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 0.3334 0.8590 0.0000 0.0000 0.2489 -8.4077 0.0000 0.0000 0.0000 -6.9664 0.0000 -6.9664 -6.9664 0.0000 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 0.3017 0.8698 0.0000 0.0000 0.2567 -8.4271 0.0000 0.0000 0.0000 -6.9989 0.0000 -6.9989 -6.9989 0.0000 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 0.2913 0.9872 0.0000 0.0000 0.2720 -8.4664 0.0000 0.0000 0.0000 -6.9159 0.0000 -6.9159 -6.9159 0.0000 BRACKET: 0.179574 0.083023 -0.955367 -0.129733 1.51547 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 0.2975 0.8758 0.0000 0.0000 0.2582 -8.4310 0.0000 0.0000 0.0000 -6.9995 0.0000 -6.9995 -6.9995 0.0000 BRACKET: 0.119716 0.0835892 -0.129733 0.0351389 1.51547 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 0.2983 0.8744 0.0000 0.0000 0.2579 -8.4301 0.0000 0.0000 0.0000 -6.9995 0.0000 -6.9995 -6.9995 0.0000 BRACKET: 0.0119716 0.000610977 -0.129733 3.96486e-06 0.0351389 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000302014 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 0.2938 0.8707 0.0000 0.0000 0.2586 -8.4316 0.0000 0.0000 0.0000 -7.0085 0.0000 -7.0085 -7.0085 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 260 0.2894 0.8672 0.0000 0.0000 0.2593 -8.4330 0.0000 0.0000 0.0000 -7.0172 0.0000 -7.0172 -7.0172 0.0000 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 0.2812 0.8609 0.0000 0.0000 0.2606 -8.4360 0.0000 0.0000 0.0000 -7.0333 0.0000 -7.0333 -7.0333 0.0000 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 0.2667 0.8509 0.0000 0.0000 0.2633 -8.4419 0.0000 0.0000 0.0000 -7.0611 0.0000 -7.0611 -7.0611 0.0000 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 0.2453 0.8412 0.0000 0.0000 0.2686 -8.4537 0.0000 0.0000 0.0000 -7.0986 0.0000 -7.0986 -7.0986 0.0000 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 0.2333 0.8638 0.0000 0.0000 0.2792 -8.4778 0.0000 0.0000 0.0000 -7.1016 0.0000 -7.1016 -7.1016 0.0000 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 0.3311 1.0764 0.0000 0.0000 0.3002 -8.5272 0.0000 0.0000 0.0000 -6.8196 0.0000 -6.8196 -6.8196 0.0000 BRACKET: 0.146166 0.282013 -1.04732 0.923994 4.8637 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 0.2339 0.8463 0.0000 0.0000 0.2742 -8.4665 0.0000 0.0000 0.0000 -7.1121 0.0000 -7.1121 -7.1121 0.0000 BRACKET: 0.0487221 0.0135521 -1.04732 6.05234e-05 0.923994 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000269232 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 0.2306 0.8412 0.0000 0.0000 0.2749 -8.4674 0.0000 0.0000 0.0000 -7.1206 0.0000 -7.1206 -7.1206 0.0000 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 0.2276 0.8363 0.0000 0.0000 0.2756 -8.4683 0.0000 0.0000 0.0000 -7.1288 0.0000 -7.1288 -7.1288 0.0000 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 0.2219 0.8269 0.0000 0.0000 0.2771 -8.4701 0.0000 0.0000 0.0000 -7.1442 0.0000 -7.1442 -7.1442 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 270 0.2123 0.8102 0.0000 0.0000 0.2799 -8.4737 0.0000 0.0000 0.0000 -7.1713 0.0000 -7.1713 -7.1713 0.0000 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 0.2004 0.7842 0.0000 0.0000 0.2856 -8.4810 0.0000 0.0000 0.0000 -7.2108 0.0000 -7.2108 -7.2108 0.0000 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 0.2056 0.7627 0.0000 0.0000 0.2971 -8.4959 0.0000 0.0000 0.0000 -7.2306 0.0000 -7.2306 -7.2306 0.0000 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 0.3310 0.8408 0.0000 0.0000 0.3201 -8.5268 0.0000 0.0000 0.0000 -7.0349 0.0000 -7.0349 -7.0349 0.0000 BRACKET: 0.153942 0.19574 -1.15365 0.379709 3.4317 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 0.2007 0.7642 0.0000 0.0000 0.2942 -8.4922 0.0000 0.0000 0.0000 -7.2330 0.0000 -7.2330 -7.2330 0.0000 BRACKET: 0.051314 0.0222509 -1.15365 0.000265322 0.379709 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000324439 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 0.1979 0.7587 0.0000 0.0000 0.2950 -8.4935 0.0000 0.0000 0.0000 -7.2419 0.0000 -7.2419 -7.2419 0.0000 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 0.1952 0.7533 0.0000 0.0000 0.2958 -8.4949 0.0000 0.0000 0.0000 -7.2505 0.0000 -7.2505 -7.2505 0.0000 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 0.1901 0.7431 0.0000 0.0000 0.2974 -8.4975 0.0000 0.0000 0.0000 -7.2670 0.0000 -7.2670 -7.2670 0.0000 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 0.1808 0.7247 0.0000 0.0000 0.3006 -8.5029 0.0000 0.0000 0.0000 -7.2968 0.0000 -7.2968 -7.2968 0.0000 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 0.1660 0.6966 0.0000 0.0000 0.3070 -8.5137 0.0000 0.0000 0.0000 -7.3440 0.0000 -7.3440 -7.3440 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 280 0.1522 0.6747 0.0000 0.0000 0.3198 -8.5354 0.0000 0.0000 0.0000 -7.3887 0.0000 -7.3887 -7.3887 0.0000 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 0.1868 0.7692 0.0000 0.0000 0.3457 -8.5800 0.0000 0.0000 0.0000 -7.2783 0.0000 -7.2783 -7.2783 0.0000 BRACKET: 0.13324 0.110472 -1.75334 -0.257924 2.74926 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 0.1519 0.6758 0.0000 0.0000 0.3224 -8.5398 0.0000 0.0000 0.0000 -7.3897 0.0000 -7.3897 -7.3897 0.0000 BRACKET: 0.0888268 0.111432 -0.257924 0.0417559 2.74926 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 0.1519 0.6755 0.0000 0.0000 0.3221 -8.5392 0.0000 0.0000 0.0000 -7.3897 0.0000 -7.3897 -7.3897 0.0000 BRACKET: 0.00888268 0.000986062 -0.257924 -7.7869e-06 0.0417559 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000357202 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 0.1399 0.6568 0.0000 0.0000 0.3229 -8.5398 0.0000 0.0000 0.0000 -7.4202 0.0000 -7.4202 -7.4202 0.0000 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 0.1306 0.6460 0.0000 0.0000 0.3237 -8.5404 0.0000 0.0000 0.0000 -7.4401 0.0000 -7.4401 -7.4401 0.0000 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 0.1197 0.6482 0.0000 0.0000 0.3254 -8.5416 0.0000 0.0000 0.0000 -7.4483 0.0000 -7.4483 -7.4483 0.0000 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 0.1295 0.7475 0.0000 0.0000 0.3287 -8.5441 0.0000 0.0000 0.0000 -7.3384 0.0000 -7.3384 -7.3384 0.0000 BRACKET: 0.06 0.109964 -1.46539 0.641649 4.85676 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 0.1219 0.6442 0.0000 0.0000 0.3249 -8.5413 0.0000 0.0000 0.0000 -7.4503 0.0000 -7.4503 -7.4503 0.0000 BRACKET: 0.02 0.0101919 -1.46539 -2.09733e-05 0.641649 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000110433 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 0.1189 0.6400 0.0000 0.0000 0.3252 -8.5420 0.0000 0.0000 0.0000 -7.4579 0.0000 -7.4579 -7.4579 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 290 0.1162 0.6362 0.0000 0.0000 0.3256 -8.5427 0.0000 0.0000 0.0000 -7.4647 0.0000 -7.4647 -7.4647 0.0000 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 0.1117 0.6301 0.0000 0.0000 0.3262 -8.5441 0.0000 0.0000 0.0000 -7.4761 0.0000 -7.4761 -7.4761 0.0000 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 0.1061 0.6235 0.0000 0.0000 0.3276 -8.5470 0.0000 0.0000 0.0000 -7.4898 0.0000 -7.4898 -7.4898 0.0000 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 0.1088 0.6326 0.0000 0.0000 0.3303 -8.5528 0.0000 0.0000 0.0000 -7.4811 0.0000 -7.4811 -7.4811 0.0000 BRACKET: 0.0864343 0.0137355 -0.686035 -0.267381 0.570998 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 0.1050 0.6232 0.0000 0.0000 0.3284 -8.5488 0.0000 0.0000 0.0000 -7.4923 0.0000 -7.4923 -7.4923 0.0000 BRACKET: 0.0576228 0.0111994 -0.267381 -7.87143e-05 0.570998 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000114156 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 0.1050 0.6188 0.0000 0.0000 0.3285 -8.5498 0.0000 0.0000 0.0000 -7.4975 0.0000 -7.4975 -7.4975 0.0000 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 0.1050 0.6146 0.0000 0.0000 0.3286 -8.5508 0.0000 0.0000 0.0000 -7.5025 0.0000 -7.5025 -7.5025 0.0000 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 0.1054 0.6069 0.0000 0.0000 0.3289 -8.5528 0.0000 0.0000 0.0000 -7.5117 0.0000 -7.5117 -7.5117 0.0000 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 0.1072 0.5940 0.0000 0.0000 0.3293 -8.5568 0.0000 0.0000 0.0000 -7.5264 0.0000 -7.5264 -7.5264 0.0000 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 0.1147 0.5781 0.0000 0.0000 0.3301 -8.5648 0.0000 0.0000 0.0000 -7.5419 0.0000 -7.5419 -7.5419 0.0000 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 0.000148959 s/step 1.72406e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 300 0.1458 0.5860 0.0000 0.0000 0.3317 -8.5807 0.0000 0.0000 0.0000 -7.5172 0.0000 -7.5172 -7.5172 0.0000 BRACKET: 0.114148 0.0247408 -0.652337 -0.163434 0.813476 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 0.1184 0.5757 0.0000 0.0000 0.3303 -8.5674 0.0000 0.0000 0.0000 -7.5430 0.0000 -7.5430 -7.5430 0.0000 BRACKET: 0.0760985 0.0257806 -0.163434 4.89896e-05 0.813476 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000118305 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 0.1184 0.5717 0.0000 0.0000 0.3303 -8.5682 0.0000 0.0000 0.0000 -7.5479 0.0000 -7.5479 -7.5479 0.0000 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 0.1183 0.5678 0.0000 0.0000 0.3302 -8.5690 0.0000 0.0000 0.0000 -7.5526 0.0000 -7.5526 -7.5526 0.0000 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 0.1184 0.5605 0.0000 0.0000 0.3301 -8.5705 0.0000 0.0000 0.0000 -7.5614 0.0000 -7.5614 -7.5614 0.0000 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 0.1193 0.5478 0.0000 0.0000 0.3299 -8.5736 0.0000 0.0000 0.0000 -7.5766 0.0000 -7.5766 -7.5766 0.0000 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 0.1233 0.5300 0.0000 0.0000 0.3294 -8.5797 0.0000 0.0000 0.0000 -7.5970 0.0000 -7.5970 -7.5970 0.0000 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 0.1409 0.5249 0.0000 0.0000 0.3285 -8.5919 0.0000 0.0000 0.0000 -7.5976 0.0000 -7.5976 -7.5976 0.0000 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 0.2143 0.6381 0.0000 0.0000 0.3265 -8.6162 0.0000 0.0000 0.0000 -7.4374 0.0000 -7.4374 -7.4374 0.0000 BRACKET: 0.20445 0.160284 -0.402064 0.384072 1.97103 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 0.1307 0.5223 0.0000 0.0000 0.3290 -8.5860 0.0000 0.0000 0.0000 -7.6040 0.0000 -7.6040 -7.6040 0.0000 BRACKET: 0.06815 0.00702187 -0.402064 -0.000220727 0.384072 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 310 0.1316 0.5221 0.0000 0.0000 0.3289 -8.5866 0.0000 0.0000 0.0000 -7.6040 0.0000 -7.6040 -7.6040 0.0000 BRACKET: 0.0382165 0.00702187 -0.402064 -0.000220727 0.0381546 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 0.1308 0.5223 0.0000 0.0000 0.3290 -8.5860 0.0000 0.0000 0.0000 -7.6040 0.0000 -7.6040 -7.6040 0.0000 BRACKET: 0.0352232 0.00702187 -0.402064 -0.000220727 0.00361627 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 0.1307 0.5223 0.0000 0.0000 0.3290 -8.5860 0.0000 0.0000 0.0000 -7.6040 0.0000 -7.6040 -7.6040 0.0000 BRACKET: 0.000332594 5.65626e-07 -0.000220727 0.000162967 0.00361627 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 0.1307 0.5223 0.0000 0.0000 0.3290 -8.5860 0.0000 0.0000 0.0000 -7.6040 0.0000 -7.6040 -7.6040 0.0000 BRACKET: 3.32594e-05 2.11159e-09 -0.000220727 -2.6117e-10 0.000162967 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.77303e-05 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 0.1298 0.5201 0.0000 0.0000 0.3288 -8.5865 0.0000 0.0000 0.0000 -7.6078 0.0000 -7.6078 -7.6078 0.0000 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 0.1289 0.5181 0.0000 0.0000 0.3286 -8.5870 0.0000 0.0000 0.0000 -7.6114 0.0000 -7.6114 -7.6114 0.0000 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 0.1274 0.5145 0.0000 0.0000 0.3281 -8.5880 0.0000 0.0000 0.0000 -7.6180 0.0000 -7.6180 -7.6180 0.0000 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 0.1250 0.5089 0.0000 0.0000 0.3273 -8.5900 0.0000 0.0000 0.0000 -7.6288 0.0000 -7.6288 -7.6288 0.0000 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 0.1232 0.5048 0.0000 0.0000 0.3257 -8.5941 0.0000 0.0000 0.0000 -7.6404 0.0000 -7.6404 -7.6404 0.0000 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 0.1314 0.5240 0.0000 0.0000 0.3223 -8.6023 0.0000 0.0000 0.0000 -7.6245 0.0000 -7.6245 -7.6245 0.0000 BRACKET: 0.106976 0.0159202 -0.510516 -0.143678 0.590182 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 320 0.1236 0.5057 0.0000 0.0000 0.3250 -8.5957 0.0000 0.0000 0.0000 -7.6414 0.0000 -7.6414 -7.6414 0.0000 BRACKET: 0.0713175 0.0169234 -0.143678 -1.17053e-05 0.590182 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.08784e-05 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 0.1233 0.5032 0.0000 0.0000 0.3248 -8.5957 0.0000 0.0000 0.0000 -7.6444 0.0000 -7.6444 -7.6444 0.0000 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 0.1231 0.5008 0.0000 0.0000 0.3246 -8.5957 0.0000 0.0000 0.0000 -7.6473 0.0000 -7.6473 -7.6473 0.0000 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 0.1228 0.4961 0.0000 0.0000 0.3241 -8.5956 0.0000 0.0000 0.0000 -7.6526 0.0000 -7.6526 -7.6526 0.0000 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 0.1226 0.4878 0.0000 0.0000 0.3232 -8.5956 0.0000 0.0000 0.0000 -7.6620 0.0000 -7.6620 -7.6620 0.0000 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 0.1242 0.4746 0.0000 0.0000 0.3213 -8.5955 0.0000 0.0000 0.0000 -7.6754 0.0000 -7.6754 -7.6754 0.0000 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 0.1351 0.4623 0.0000 0.0000 0.3176 -8.5953 0.0000 0.0000 0.0000 -7.6803 0.0000 -7.6803 -7.6803 0.0000 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 0.1877 0.4943 0.0000 0.0000 0.3101 -8.5950 0.0000 0.0000 0.0000 -7.6029 0.0000 -7.6029 -7.6029 0.0000 BRACKET: 0.204971 0.0774316 -0.284801 0.14029 0.993737 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 0.1303 0.4643 0.0000 0.0000 0.3188 -8.5954 0.0000 0.0000 0.0000 -7.6819 0.0000 -7.6819 -7.6819 0.0000 BRACKET: 0.0683235 0.00652307 -0.284801 -6.1038e-05 0.14029 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.52564e-05 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 0.1307 0.4618 0.0000 0.0000 0.3187 -8.5959 0.0000 0.0000 0.0000 -7.6847 0.0000 -7.6847 -7.6847 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 330 0.1310 0.4595 0.0000 0.0000 0.3186 -8.5964 0.0000 0.0000 0.0000 -7.6873 0.0000 -7.6873 -7.6873 0.0000 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 0.1319 0.4548 0.0000 0.0000 0.3184 -8.5975 0.0000 0.0000 0.0000 -7.6923 0.0000 -7.6923 -7.6923 0.0000 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 0.1341 0.4463 0.0000 0.0000 0.3180 -8.5996 0.0000 0.0000 0.0000 -7.7013 0.0000 -7.7013 -7.7013 0.0000 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 0.1406 0.4315 0.0000 0.0000 0.3171 -8.6039 0.0000 0.0000 0.0000 -7.7147 0.0000 -7.7147 -7.7147 0.0000 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 0.1618 0.4119 0.0000 0.0000 0.3153 -8.6125 0.0000 0.0000 0.0000 -7.7235 0.0000 -7.7235 -7.7235 0.0000 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 0.2371 0.4122 0.0000 0.0000 0.3116 -8.6298 0.0000 0.0000 0.0000 -7.6689 0.0000 -7.6689 -7.6689 0.0000 BRACKET: 0.178509 0.0545851 -0.349571 0.0540956 0.863834 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 0.1583 0.4138 0.0000 0.0000 0.3156 -8.6114 0.0000 0.0000 0.0000 -7.7237 0.0000 -7.7237 -7.7237 0.0000 BRACKET: 0.0595029 0.00900989 -0.349571 -2.64484e-05 0.0540956 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.00010782 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 0.1587 0.4111 0.0000 0.0000 0.3155 -8.6122 0.0000 0.0000 0.0000 -7.7269 0.0000 -7.7269 -7.7269 0.0000 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 0.1591 0.4085 0.0000 0.0000 0.3155 -8.6130 0.0000 0.0000 0.0000 -7.7299 0.0000 -7.7299 -7.7299 0.0000 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 0.1600 0.4034 0.0000 0.0000 0.3154 -8.6146 0.0000 0.0000 0.0000 -7.7358 0.0000 -7.7358 -7.7358 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 340 0.1623 0.3942 0.0000 0.0000 0.3151 -8.6179 0.0000 0.0000 0.0000 -7.7462 0.0000 -7.7462 -7.7462 0.0000 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 0.1685 0.3790 0.0000 0.0000 0.3146 -8.6244 0.0000 0.0000 0.0000 -7.7622 0.0000 -7.7622 -7.7622 0.0000 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 0.1875 0.3618 0.0000 0.0000 0.3136 -8.6374 0.0000 0.0000 0.0000 -7.7745 0.0000 -7.7745 -7.7745 0.0000 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 0.2517 0.3796 0.0000 0.0000 0.3113 -8.6634 0.0000 0.0000 0.0000 -7.7208 0.0000 -7.7208 -7.7208 0.0000 BRACKET: 0.143537 0.0536559 -0.53043 0.0157372 1.10532 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 0.1852 0.3627 0.0000 0.0000 0.3137 -8.6361 0.0000 0.0000 0.0000 -7.7744 0.0000 -7.7744 -7.7744 0.0000 BRACKET: 0.100476 0.0536559 -0.0388217 0.0157372 1.10532 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 0.1868 0.3620 0.0000 0.0000 0.3136 -8.6370 0.0000 0.0000 0.0000 -7.7745 0.0000 -7.7745 -7.7745 0.0000 BRACKET: 0.00478458 6.60806e-05 -0.0388217 6.08882e-07 0.0157372 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000143845 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 0.1870 0.3595 0.0000 0.0000 0.3134 -8.6382 0.0000 0.0000 0.0000 -7.7782 0.0000 -7.7782 -7.7782 0.0000 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 0.1873 0.3571 0.0000 0.0000 0.3132 -8.6394 0.0000 0.0000 0.0000 -7.7818 0.0000 -7.7818 -7.7818 0.0000 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 0.1879 0.3525 0.0000 0.0000 0.3129 -8.6418 0.0000 0.0000 0.0000 -7.7886 0.0000 -7.7886 -7.7886 0.0000 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 0.1896 0.3442 0.0000 0.0000 0.3121 -8.6466 0.0000 0.0000 0.0000 -7.8008 0.0000 -7.8008 -7.8008 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 350 0.1948 0.3311 0.0000 0.0000 0.3105 -8.6562 0.0000 0.0000 0.0000 -7.8198 0.0000 -7.8198 -7.8198 0.0000 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 0.2126 0.3194 0.0000 0.0000 0.3074 -8.6755 0.0000 0.0000 0.0000 -7.8361 0.0000 -7.8361 -7.8361 0.0000 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 0.2772 0.3538 0.0000 0.0000 0.3008 -8.7139 0.0000 0.0000 0.0000 -7.7822 0.0000 -7.7822 -7.7822 0.0000 BRACKET: 0.124918 0.0539316 -0.739133 -0.0442523 1.33867 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 0.2173 0.3194 0.0000 0.0000 0.3067 -8.6793 0.0000 0.0000 0.0000 -7.8359 0.0000 -7.8359 -7.8359 0.0000 BRACKET: 0.0499671 0.0162972 -0.739133 -0.0442523 0.0943323 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 0.2140 0.3193 0.0000 0.0000 0.3072 -8.6767 0.0000 0.0000 0.0000 -7.8362 0.0000 -7.8362 -7.8362 0.0000 BRACKET: 0.00832785 0.000267424 -0.0442523 6.00002e-06 0.0943323 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.000142431 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 0.2140 0.3173 0.0000 0.0000 0.3069 -8.6780 0.0000 0.0000 0.0000 -7.8398 0.0000 -7.8398 -7.8398 0.0000 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 0.2139 0.3155 0.0000 0.0000 0.3066 -8.6792 0.0000 0.0000 0.0000 -7.8432 0.0000 -7.8432 -7.8432 0.0000 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 0.2140 0.3120 0.0000 0.0000 0.3061 -8.6818 0.0000 0.0000 0.0000 -7.8497 0.0000 -7.8497 -7.8497 0.0000 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 0.2145 0.3064 0.0000 0.0000 0.3050 -8.6868 0.0000 0.0000 0.0000 -7.8610 0.0000 -7.8610 -7.8610 0.0000 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 0.2174 0.3003 0.0000 0.0000 0.3027 -8.6970 0.0000 0.0000 0.0000 -7.8765 0.0000 -7.8765 -7.8765 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 360 0.2307 0.3087 0.0000 0.0000 0.2983 -8.7173 0.0000 0.0000 0.0000 -7.8796 0.0000 -7.8796 -7.8796 0.0000 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 0.2863 0.4089 0.0000 0.0000 0.2892 -8.7579 0.0000 0.0000 0.0000 -7.7735 0.0000 -7.7735 -7.7735 0.0000 BRACKET: 0.124109 0.106112 -0.525438 0.376194 2.19198 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 0.2239 0.3019 0.0000 0.0000 0.3001 -8.7088 0.0000 0.0000 0.0000 -7.8828 0.0000 -7.8828 -7.8828 0.0000 BRACKET: 0.0413696 0.00634087 -0.525438 -0.000177447 0.376194 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 0.2245 0.3023 0.0000 0.0000 0.3000 -8.7096 0.0000 0.0000 0.0000 -7.8828 0.0000 -7.8828 -7.8828 0.0000 BRACKET: 0.0258443 0.00634087 -0.525438 -0.000177447 0.0374316 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 0.2240 0.3019 0.0000 0.0000 0.3001 -8.7089 0.0000 0.0000 0.0000 -7.8828 0.0000 -7.8828 -7.8828 0.0000 BRACKET: 0.0242918 0.00634087 -0.525438 -0.000177447 0.00358319 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 0.2239 0.3019 0.0000 0.0000 0.3001 -8.7088 0.0000 0.0000 0.0000 -7.8828 0.0000 -7.8828 -7.8828 0.0000 BRACKET: 0.0241366 0.00634087 -0.525438 -0.000177447 0.000198614 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 0.2239 0.3019 0.0000 0.0000 0.3001 -8.7088 0.0000 0.0000 0.0000 -7.8828 0.0000 -7.8828 -7.8828 0.0000 BRACKET: 1.72503e-05 9.04739e-10 -0.000177447 -4.727e-10 0.000198614 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.99638e-05 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 0.2231 0.3008 0.0000 0.0000 0.3001 -8.7095 0.0000 0.0000 0.0000 -7.8856 0.0000 -7.8856 -7.8856 0.0000 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 0.2222 0.2998 0.0000 0.0000 0.3000 -8.7103 0.0000 0.0000 0.0000 -7.8882 0.0000 -7.8882 -7.8882 0.0000 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 0.2207 0.2982 0.0000 0.0000 0.2999 -8.7117 0.0000 0.0000 0.0000 -7.8930 0.0000 -7.8930 -7.8930 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 370 0.2178 0.2960 0.0000 0.0000 0.2997 -8.7147 0.0000 0.0000 0.0000 -7.9012 0.0000 -7.9012 -7.9012 0.0000 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 0.2136 0.2962 0.0000 0.0000 0.2992 -8.7205 0.0000 0.0000 0.0000 -7.9115 0.0000 -7.9115 -7.9115 0.0000 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 0.2108 0.3148 0.0000 0.0000 0.2982 -8.7323 0.0000 0.0000 0.0000 -7.9085 0.0000 -7.9085 -7.9085 0.0000 BRACKET: 0.0742056 0.0103954 -0.580285 -0.260113 0.382701 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 0.2116 0.3008 0.0000 0.0000 0.2988 -8.7253 0.0000 0.0000 0.0000 -7.9142 0.0000 -7.9142 -7.9142 0.0000 BRACKET: 0.0494704 0.00562699 -0.260113 -0.000174832 0.382701 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 0.2114 0.3018 0.0000 0.0000 0.2988 -8.7260 0.0000 0.0000 0.0000 -7.9141 0.0000 -7.9141 -7.9141 0.0000 BRACKET: 0.0229787 0.00260836 -0.260113 -0.000174832 0.0380601 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 0.2115 0.3009 0.0000 0.0000 0.2988 -8.7254 0.0000 0.0000 0.0000 -7.9142 0.0000 -7.9142 -7.9142 0.0000 BRACKET: 0.0203296 0.00260836 -0.260113 -0.000174832 0.00364814 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 0.2115 0.3008 0.0000 0.0000 0.2988 -8.7253 0.0000 0.0000 0.0000 -7.9142 0.0000 -7.9142 -7.9142 0.0000 BRACKET: 0.0200647 0.00260836 -0.260113 -0.000174832 0.000207459 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 0.2116 0.3008 0.0000 0.0000 0.2988 -8.7253 0.0000 0.0000 0.0000 -7.9142 0.0000 -7.9142 -7.9142 0.0000 BRACKET: 2.94352e-05 1.65694e-09 -0.000174832 -2.41202e-10 0.000207459 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.2579e-05 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 0.2107 0.2998 0.0000 0.0000 0.2990 -8.7259 0.0000 0.0000 0.0000 -7.9164 0.0000 -7.9164 -7.9164 0.0000 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 0.2099 0.2989 0.0000 0.0000 0.2993 -8.7266 0.0000 0.0000 0.0000 -7.9185 0.0000 -7.9185 -7.9185 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 380 0.2083 0.2972 0.0000 0.0000 0.2997 -8.7279 0.0000 0.0000 0.0000 -7.9225 0.0000 -7.9225 -7.9225 0.0000 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 0.2056 0.2949 0.0000 0.0000 0.3007 -8.7305 0.0000 0.0000 0.0000 -7.9294 0.0000 -7.9294 -7.9294 0.0000 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 0.2012 0.2936 0.0000 0.0000 0.3026 -8.7357 0.0000 0.0000 0.0000 -7.9383 0.0000 -7.9383 -7.9383 0.0000 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 0.1974 0.3049 0.0000 0.0000 0.3063 -8.7461 0.0000 0.0000 0.0000 -7.9376 0.0000 -7.9376 -7.9376 0.0000 BRACKET: 0.0757683 0.00897011 -0.478715 -0.231613 0.262659 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 0.1986 0.2966 0.0000 0.0000 0.3043 -8.7405 0.0000 0.0000 0.0000 -7.9411 0.0000 -7.9411 -7.9411 0.0000 BRACKET: 0.0505122 0.003525 -0.231613 -4.20674e-06 0.262659 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.4051e-05 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 0.1983 0.2951 0.0000 0.0000 0.3046 -8.7411 0.0000 0.0000 0.0000 -7.9431 0.0000 -7.9431 -7.9431 0.0000 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 0.1980 0.2937 0.0000 0.0000 0.3049 -8.7416 0.0000 0.0000 0.0000 -7.9450 0.0000 -7.9450 -7.9450 0.0000 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 0.1975 0.2910 0.0000 0.0000 0.3056 -8.7427 0.0000 0.0000 0.0000 -7.9486 0.0000 -7.9486 -7.9486 0.0000 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 0.1967 0.2861 0.0000 0.0000 0.3068 -8.7448 0.0000 0.0000 0.0000 -7.9552 0.0000 -7.9552 -7.9552 0.0000 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 0.1961 0.2784 0.0000 0.0000 0.3094 -8.7491 0.0000 0.0000 0.0000 -7.9653 0.0000 -7.9653 -7.9653 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 390 0.1985 0.2710 0.0000 0.0000 0.3144 -8.7577 0.0000 0.0000 0.0000 -7.9738 0.0000 -7.9738 -7.9738 0.0000 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 0.2180 0.2886 0.0000 0.0000 0.3245 -8.7748 0.0000 0.0000 0.0000 -7.9437 0.0000 -7.9437 -7.9437 0.0000 BRACKET: 0.150327 0.0301634 -0.326639 -0.0128132 0.614755 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 0.1995 0.2708 0.0000 0.0000 0.3154 -8.7594 0.0000 0.0000 0.0000 -7.9736 0.0000 -7.9736 -7.9736 0.0000 BRACKET: 0.0601308 0.00850465 -0.326639 -0.0128132 0.0499479 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 0.1987 0.2709 0.0000 0.0000 0.3146 -8.7580 0.0000 0.0000 0.0000 -7.9738 0.0000 -7.9738 -7.9738 0.0000 BRACKET: 0.0100218 0.000199187 -0.0128132 5.45293e-08 0.0499479 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.06768e-05 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 0.1982 0.2698 0.0000 0.0000 0.3148 -8.7586 0.0000 0.0000 0.0000 -7.9758 0.0000 -7.9758 -7.9758 0.0000 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 0.1978 0.2687 0.0000 0.0000 0.3150 -8.7592 0.0000 0.0000 0.0000 -7.9777 0.0000 -7.9777 -7.9777 0.0000 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 0.1970 0.2667 0.0000 0.0000 0.3154 -8.7604 0.0000 0.0000 0.0000 -7.9813 0.0000 -7.9813 -7.9813 0.0000 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 0.1957 0.2631 0.0000 0.0000 0.3161 -8.7627 0.0000 0.0000 0.0000 -7.9877 0.0000 -7.9877 -7.9877 0.0000 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 0.1942 0.2580 0.0000 0.0000 0.3177 -8.7674 0.0000 0.0000 0.0000 -7.9975 0.0000 -7.9975 -7.9975 0.0000 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 0.1957 0.2557 0.0000 0.0000 0.3207 -8.7768 0.0000 0.0000 0.0000 -8.0047 0.0000 -8.0047 -8.0047 0.0000 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 0.000153668 s/step 1.77856e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 400 0.2168 0.2827 0.0000 0.0000 0.3269 -8.7957 0.0000 0.0000 0.0000 -7.9694 0.0000 -7.9694 -7.9694 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 BRACKET: 0.135713 0.0352906 -0.340722 0.0249004 0.754966 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 0.1953 0.2555 0.0000 0.0000 0.3204 -8.7759 0.0000 0.0000 0.0000 -8.0047 0.0000 -8.0047 -8.0047 0.0000 BRACKET: 0.0452375 0.00717192 -0.340722 -0.0116434 0.0249004 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 0.1955 0.2555 0.0000 0.0000 0.3205 -8.7762 0.0000 0.0000 0.0000 -8.0047 0.0000 -8.0047 -8.0047 0.0000 BRACKET: 0.00452375 3.83778e-05 -0.0116434 2.23065e-07 0.0249004 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.14628e-05 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 0.1947 0.2546 0.0000 0.0000 0.3207 -8.7763 0.0000 0.0000 0.0000 -8.0063 0.0000 -8.0063 -8.0063 0.0000 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 0.1939 0.2537 0.0000 0.0000 0.3210 -8.7764 0.0000 0.0000 0.0000 -8.0078 0.0000 -8.0078 -8.0078 0.0000 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 0.1924 0.2520 0.0000 0.0000 0.3214 -8.7766 0.0000 0.0000 0.0000 -8.0107 0.0000 -8.0107 -8.0107 0.0000 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 0.1899 0.2492 0.0000 0.0000 0.3223 -8.7770 0.0000 0.0000 0.0000 -8.0157 0.0000 -8.0157 -8.0157 0.0000 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 0.1860 0.2452 0.0000 0.0000 0.3241 -8.7778 0.0000 0.0000 0.0000 -8.0225 0.0000 -8.0225 -8.0225 0.0000 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 0.1836 0.2444 0.0000 0.0000 0.3276 -8.7794 0.0000 0.0000 0.0000 -8.0238 0.0000 -8.0238 -8.0238 0.0000 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 0.1997 0.2716 0.0000 0.0000 0.3347 -8.7827 0.0000 0.0000 0.0000 -7.9767 0.0000 -7.9767 -7.9767 0.0000 BRACKET: 0.152108 0.0471281 -0.188408 0.138033 0.791628 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 410 0.1837 0.2436 0.0000 0.0000 0.3261 -8.7787 0.0000 0.0000 0.0000 -8.0253 0.0000 -8.0253 -8.0253 0.0000 BRACKET: 0.0507028 0.00275733 -0.188408 -1.17636e-05 0.138033 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.98494e-05 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 0.1837 0.2427 0.0000 0.0000 0.3263 -8.7790 0.0000 0.0000 0.0000 -8.0264 0.0000 -8.0264 -8.0264 0.0000 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 0.1836 0.2419 0.0000 0.0000 0.3264 -8.7794 0.0000 0.0000 0.0000 -8.0275 0.0000 -8.0275 -8.0275 0.0000 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 0.1835 0.2403 0.0000 0.0000 0.3268 -8.7800 0.0000 0.0000 0.0000 -8.0295 0.0000 -8.0295 -8.0295 0.0000 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 0.1835 0.2373 0.0000 0.0000 0.3274 -8.7813 0.0000 0.0000 0.0000 -8.0331 0.0000 -8.0331 -8.0331 0.0000 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 0.1839 0.2327 0.0000 0.0000 0.3287 -8.7839 0.0000 0.0000 0.0000 -8.0386 0.0000 -8.0386 -8.0386 0.0000 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 0.1868 0.2282 0.0000 0.0000 0.3313 -8.7890 0.0000 0.0000 0.0000 -8.0426 0.0000 -8.0426 -8.0426 0.0000 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 0.2012 0.2387 0.0000 0.0000 0.3366 -8.7994 0.0000 0.0000 0.0000 -8.0229 0.0000 -8.0229 -8.0229 0.0000 BRACKET: 0.180253 0.0197243 -0.144244 0.00996534 0.318295 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 0.1864 0.2284 0.0000 0.0000 0.3311 -8.7885 0.0000 0.0000 0.0000 -8.0426 0.0000 -8.0426 -8.0426 0.0000 BRACKET: 0.0600845 0.00404739 -0.144244 -0.00545398 0.00996534 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 0.1866 0.2283 0.0000 0.0000 0.3312 -8.7887 0.0000 0.0000 0.0000 -8.0426 0.0000 -8.0426 -8.0426 0.0000 BRACKET: 0.00600845 1.93488e-05 -0.00545398 1.81447e-08 0.00996534 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.59182e-05 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 420 0.1865 0.2273 0.0000 0.0000 0.3313 -8.7888 0.0000 0.0000 0.0000 -8.0437 0.0000 -8.0437 -8.0437 0.0000 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 0.1864 0.2263 0.0000 0.0000 0.3315 -8.7890 0.0000 0.0000 0.0000 -8.0448 0.0000 -8.0448 -8.0448 0.0000 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 0.1864 0.2244 0.0000 0.0000 0.3318 -8.7893 0.0000 0.0000 0.0000 -8.0468 0.0000 -8.0468 -8.0468 0.0000 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 0.1863 0.2208 0.0000 0.0000 0.3324 -8.7898 0.0000 0.0000 0.0000 -8.0503 0.0000 -8.0503 -8.0503 0.0000 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 0.1868 0.2150 0.0000 0.0000 0.3336 -8.7910 0.0000 0.0000 0.0000 -8.0556 0.0000 -8.0556 -8.0556 0.0000 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 0.1896 0.2087 0.0000 0.0000 0.3361 -8.7932 0.0000 0.0000 0.0000 -8.0589 0.0000 -8.0589 -8.0589 0.0000 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 0.2030 0.2166 0.0000 0.0000 0.3410 -8.7977 0.0000 0.0000 0.0000 -8.0372 0.0000 -8.0372 -8.0372 0.0000 BRACKET: 0.147823 0.0217791 -0.165314 0.0280967 0.41362 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 0.1890 0.2092 0.0000 0.0000 0.3357 -8.7929 0.0000 0.0000 0.0000 -8.0590 0.0000 -8.0590 -8.0590 0.0000 BRACKET: 0.0492743 0.00347945 -0.165314 1.68409e-05 0.0280967 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.5611e-05 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 0.1889 0.2081 0.0000 0.0000 0.3357 -8.7929 0.0000 0.0000 0.0000 -8.0602 0.0000 -8.0602 -8.0602 0.0000 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 0.1887 0.2070 0.0000 0.0000 0.3358 -8.7929 0.0000 0.0000 0.0000 -8.0614 0.0000 -8.0614 -8.0614 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 430 0.1885 0.2050 0.0000 0.0000 0.3358 -8.7930 0.0000 0.0000 0.0000 -8.0637 0.0000 -8.0637 -8.0637 0.0000 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 0.1881 0.2013 0.0000 0.0000 0.3359 -8.7931 0.0000 0.0000 0.0000 -8.0677 0.0000 -8.0677 -8.0677 0.0000 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 0.1876 0.1952 0.0000 0.0000 0.3362 -8.7932 0.0000 0.0000 0.0000 -8.0743 0.0000 -8.0743 -8.0743 0.0000 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 0.1874 0.1888 0.0000 0.0000 0.3366 -8.7935 0.0000 0.0000 0.0000 -8.0807 0.0000 -8.0807 -8.0807 0.0000 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 0.1909 0.1988 0.0000 0.0000 0.3375 -8.7941 0.0000 0.0000 0.0000 -8.0670 0.0000 -8.0670 -8.0670 0.0000 BRACKET: 0.12887 0.0136735 -0.252126 -0.0471107 0.366154 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 0.1875 0.1884 0.0000 0.0000 0.3367 -8.7936 0.0000 0.0000 0.0000 -8.0809 0.0000 -8.0809 -8.0809 0.0000 BRACKET: 0.0859133 0.0139053 -0.0471107 -0.000137159 0.366154 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 0.1877 0.1884 0.0000 0.0000 0.3368 -8.7936 0.0000 0.0000 0.0000 -8.0808 0.0000 -8.0808 -8.0808 0.0000 BRACKET: 0.0174215 0.000231826 -0.0471107 -0.000137159 0.036337 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 0.1875 0.1884 0.0000 0.0000 0.3367 -8.7936 0.0000 0.0000 0.0000 -8.0809 0.0000 -8.0809 -8.0809 0.0000 BRACKET: 0.0105723 0.000231826 -0.0471107 -0.000137159 0.00350874 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 0.1875 0.1884 0.0000 0.0000 0.3367 -8.7936 0.0000 0.0000 0.0000 -8.0809 0.0000 -8.0809 -8.0809 0.0000 BRACKET: 0.00988735 0.000231826 -0.0471107 -0.000137159 0.000227415 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 0.1875 0.1884 0.0000 0.0000 0.3367 -8.7936 0.0000 0.0000 0.0000 -8.0809 0.0000 -8.0809 -8.0809 0.0000 BRACKET: 7.61021e-05 5.39781e-09 -0.000137159 -1.4581e-10 0.000227415 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.44994e-05 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 440 0.1872 0.1877 0.0000 0.0000 0.3367 -8.7937 0.0000 0.0000 0.0000 -8.0822 0.0000 -8.0822 -8.0822 0.0000 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 0.1869 0.1869 0.0000 0.0000 0.3366 -8.7939 0.0000 0.0000 0.0000 -8.0835 0.0000 -8.0835 -8.0835 0.0000 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 0.1863 0.1856 0.0000 0.0000 0.3364 -8.7941 0.0000 0.0000 0.0000 -8.0858 0.0000 -8.0858 -8.0858 0.0000 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 0.1853 0.1833 0.0000 0.0000 0.3361 -8.7947 0.0000 0.0000 0.0000 -8.0900 0.0000 -8.0900 -8.0900 0.0000 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 0.1838 0.1806 0.0000 0.0000 0.3354 -8.7958 0.0000 0.0000 0.0000 -8.0960 0.0000 -8.0960 -8.0960 0.0000 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 0.1829 0.1823 0.0000 0.0000 0.3342 -8.7981 0.0000 0.0000 0.0000 -8.0988 0.0000 -8.0988 -8.0988 0.0000 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 0.1893 0.2142 0.0000 0.0000 0.3315 -8.8026 0.0000 0.0000 0.0000 -8.0675 0.0000 -8.0675 -8.0675 0.0000 BRACKET: 0.116654 0.0312531 -0.22969 0.0858843 0.718132 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 0.1829 0.1809 0.0000 0.0000 0.3345 -8.7975 0.0000 0.0000 0.0000 -8.0992 0.0000 -8.0992 -8.0992 0.0000 BRACKET: 0.0388846 0.00325116 -0.22969 -1.71683e-05 0.0858843 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.34253e-05 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 0.1826 0.1803 0.0000 0.0000 0.3344 -8.7977 0.0000 0.0000 0.0000 -8.1005 0.0000 -8.1005 -8.1005 0.0000 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 0.1822 0.1797 0.0000 0.0000 0.3343 -8.7979 0.0000 0.0000 0.0000 -8.1017 0.0000 -8.1017 -8.1017 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 450 0.1817 0.1786 0.0000 0.0000 0.3341 -8.7984 0.0000 0.0000 0.0000 -8.1041 0.0000 -8.1041 -8.1041 0.0000 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 0.1806 0.1767 0.0000 0.0000 0.3337 -8.7993 0.0000 0.0000 0.0000 -8.1083 0.0000 -8.1083 -8.1083 0.0000 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 0.1791 0.1744 0.0000 0.0000 0.3328 -8.8012 0.0000 0.0000 0.0000 -8.1149 0.0000 -8.1149 -8.1149 0.0000 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 0.1781 0.1749 0.0000 0.0000 0.3311 -8.8049 0.0000 0.0000 0.0000 -8.1208 0.0000 -8.1208 -8.1208 0.0000 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 0.1848 0.1970 0.0000 0.0000 0.3276 -8.8122 0.0000 0.0000 0.0000 -8.1029 0.0000 -8.1029 -8.1029 0.0000 BRACKET: 0.115688 0.017868 -0.279198 -0.0239347 0.487528 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 0.1783 0.1758 0.0000 0.0000 0.3307 -8.8056 0.0000 0.0000 0.0000 -8.1207 0.0000 -8.1207 -8.1207 0.0000 BRACKET: 0.0462752 0.0058456 -0.279198 -0.0239347 0.0271499 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 0.1782 0.1753 0.0000 0.0000 0.3309 -8.8052 0.0000 0.0000 0.0000 -8.1208 0.0000 -8.1208 -8.1208 0.0000 BRACKET: 0.00771253 5.56391e-05 -0.0239347 -5.44147e-07 0.0271499 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.53046e-05 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 0.1780 0.1749 0.0000 0.0000 0.3309 -8.8056 0.0000 0.0000 0.0000 -8.1218 0.0000 -8.1218 -8.1218 0.0000 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 0.1778 0.1746 0.0000 0.0000 0.3309 -8.8061 0.0000 0.0000 0.0000 -8.1228 0.0000 -8.1228 -8.1228 0.0000 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 0.1775 0.1740 0.0000 0.0000 0.3308 -8.8069 0.0000 0.0000 0.0000 -8.1246 0.0000 -8.1246 -8.1246 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 460 0.1769 0.1729 0.0000 0.0000 0.3307 -8.8086 0.0000 0.0000 0.0000 -8.1281 0.0000 -8.1281 -8.1281 0.0000 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 0.1759 0.1717 0.0000 0.0000 0.3305 -8.8120 0.0000 0.0000 0.0000 -8.1339 0.0000 -8.1339 -8.1339 0.0000 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 0.1751 0.1726 0.0000 0.0000 0.3301 -8.8187 0.0000 0.0000 0.0000 -8.1410 0.0000 -8.1410 -8.1410 0.0000 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 0.1779 0.1876 0.0000 0.0000 0.3293 -8.8322 0.0000 0.0000 0.0000 -8.1375 0.0000 -8.1375 -8.1375 0.0000 BRACKET: 0.136297 0.00711991 -0.222041 -0.0914556 0.16851 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 0.1754 0.1759 0.0000 0.0000 0.3298 -8.8235 0.0000 0.0000 0.0000 -8.1424 0.0000 -8.1424 -8.1424 0.0000 BRACKET: 0.0908648 0.00497146 -0.0914556 8.89634e-05 0.16851 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 0.1753 0.1754 0.0000 0.0000 0.3299 -8.8230 0.0000 0.0000 0.0000 -8.1424 0.0000 -8.1424 -8.1424 0.0000 BRACKET: 0.0621255 0.00497146 -0.00905692 8.89634e-05 0.16851 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 0.1754 0.1758 0.0000 0.0000 0.3298 -8.8234 0.0000 0.0000 0.0000 -8.1424 0.0000 -8.1424 -8.1424 0.0000 BRACKET: 0.0592516 0.00497146 -0.000825541 8.89634e-05 0.16851 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 0.1754 0.1759 0.0000 0.0000 0.3298 -8.8235 0.0000 0.0000 0.0000 -8.1424 0.0000 -8.1424 -8.1424 0.0000 BRACKET: 0.000319326 1.18984e-07 -0.000825541 -2.48617e-06 8.89634e-05 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.76636e-05 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 0.1753 0.1754 0.0000 0.0000 0.3299 -8.8239 0.0000 0.0000 0.0000 -8.1433 0.0000 -8.1433 -8.1433 0.0000 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 0.1753 0.1750 0.0000 0.0000 0.3300 -8.8243 0.0000 0.0000 0.0000 -8.1440 0.0000 -8.1440 -8.1440 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 470 0.1753 0.1741 0.0000 0.0000 0.3301 -8.8251 0.0000 0.0000 0.0000 -8.1455 0.0000 -8.1455 -8.1455 0.0000 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 0.1753 0.1727 0.0000 0.0000 0.3304 -8.8267 0.0000 0.0000 0.0000 -8.1483 0.0000 -8.1483 -8.1483 0.0000 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 0.1759 0.1705 0.0000 0.0000 0.3310 -8.8298 0.0000 0.0000 0.0000 -8.1525 0.0000 -8.1525 -8.1525 0.0000 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 0.1787 0.1690 0.0000 0.0000 0.3322 -8.8362 0.0000 0.0000 0.0000 -8.1563 0.0000 -8.1563 -8.1563 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 0.1913 0.1780 0.0000 0.0000 0.3346 -8.8489 0.0000 0.0000 0.0000 -8.1450 0.0000 -8.1450 -8.1450 0.0000 BRACKET: 0.143111 0.0112669 -0.144909 -0.0133388 0.249448 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 0.1795 0.1692 0.0000 0.0000 0.3324 -8.8375 0.0000 0.0000 0.0000 -8.1563 0.0000 -8.1563 -8.1563 0.0000 BRACKET: 0.0954071 0.0112687 -0.0133388 0.0129614 0.249448 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 0.1791 0.1691 0.0000 0.0000 0.3323 -8.8368 0.0000 0.0000 0.0000 -8.1563 0.0000 -8.1563 -8.1563 0.0000 BRACKET: 0.00954071 3.22699e-05 -0.0133388 2.16101e-07 0.0129614 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.33383e-05 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 0.1792 0.1687 0.0000 0.0000 0.3322 -8.8371 0.0000 0.0000 0.0000 -8.1570 0.0000 -8.1570 -8.1570 0.0000 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 0.1794 0.1683 0.0000 0.0000 0.3321 -8.8374 0.0000 0.0000 0.0000 -8.1577 0.0000 -8.1577 -8.1577 0.0000 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 0.1797 0.1676 0.0000 0.0000 0.3318 -8.8380 0.0000 0.0000 0.0000 -8.1590 0.0000 -8.1590 -8.1590 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 480 0.1803 0.1663 0.0000 0.0000 0.3313 -8.8392 0.0000 0.0000 0.0000 -8.1613 0.0000 -8.1613 -8.1613 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 0.1818 0.1644 0.0000 0.0000 0.3304 -8.8416 0.0000 0.0000 0.0000 -8.1651 0.0000 -8.1651 -8.1651 0.0000 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 0.1857 0.1636 0.0000 0.0000 0.3284 -8.8465 0.0000 0.0000 0.0000 -8.1688 0.0000 -8.1688 -8.1688 0.0000 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 0.1972 0.1738 0.0000 0.0000 0.3244 -8.8561 0.0000 0.0000 0.0000 -8.1607 0.0000 -8.1607 -8.1607 0.0000 BRACKET: 0.145682 0.00806908 -0.128396 -0.0229375 0.189427 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 0.1867 0.1639 0.0000 0.0000 0.3280 -8.8475 0.0000 0.0000 0.0000 -8.1689 0.0000 -8.1689 -8.1689 0.0000 BRACKET: 0.0971214 0.0081899 -0.0229375 -5.85312e-05 0.189427 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 0.1876 0.1643 0.0000 0.0000 0.3276 -8.8484 0.0000 0.0000 0.0000 -8.1688 0.0000 -8.1688 -8.1688 0.0000 BRACKET: 0.0191677 0.000120819 -0.0229375 -5.85312e-05 0.0188204 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 0.1868 0.1640 0.0000 0.0000 0.3279 -8.8476 0.0000 0.0000 0.0000 -8.1689 0.0000 -8.1689 -8.1689 0.0000 BRACKET: 0.0113723 0.000120819 -0.0229375 -5.85312e-05 0.00182867 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 0.1867 0.1639 0.0000 0.0000 0.3280 -8.8475 0.0000 0.0000 0.0000 -8.1689 0.0000 -8.1689 -8.1689 0.0000 BRACKET: 0.0105928 0.000120819 -0.0229375 -5.85312e-05 0.000130182 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 0.1867 0.1639 0.0000 0.0000 0.3280 -8.8475 0.0000 0.0000 0.0000 -8.1689 0.0000 -8.1689 -8.1689 0.0000 BRACKET: 8.66153e-05 3.88923e-09 -5.85312e-05 -7.19512e-11 0.000130182 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.16167e-05 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 0.1870 0.1636 0.0000 0.0000 0.3278 -8.8480 0.0000 0.0000 0.0000 -8.1697 0.0000 -8.1697 -8.1697 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 490 0.1874 0.1633 0.0000 0.0000 0.3275 -8.8486 0.0000 0.0000 0.0000 -8.1704 0.0000 -8.1704 -8.1704 0.0000 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 0.1880 0.1627 0.0000 0.0000 0.3271 -8.8496 0.0000 0.0000 0.0000 -8.1718 0.0000 -8.1718 -8.1718 0.0000 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 0.1894 0.1619 0.0000 0.0000 0.3263 -8.8518 0.0000 0.0000 0.0000 -8.1742 0.0000 -8.1742 -8.1742 0.0000 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 0.1925 0.1614 0.0000 0.0000 0.3247 -8.8560 0.0000 0.0000 0.0000 -8.1775 0.0000 -8.1775 -8.1775 0.0000 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 0.1999 0.1652 0.0000 0.0000 0.3214 -8.8646 0.0000 0.0000 0.0000 -8.1780 0.0000 -8.1780 -8.1780 0.0000 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 0.2198 0.1919 0.0000 0.0000 0.3148 -8.8816 0.0000 0.0000 0.0000 -8.1551 0.0000 -8.1551 -8.1551 0.0000 BRACKET: 0.119514 0.0228854 -0.114515 0.0866407 0.487502 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 0.1965 0.1628 0.0000 0.0000 0.3228 -8.8609 0.0000 0.0000 0.0000 -8.1788 0.0000 -8.1788 -8.1788 0.0000 BRACKET: 0.039838 0.00129757 -0.114515 2.49577e-05 0.0866407 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.48968e-05 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 0.1968 0.1625 0.0000 0.0000 0.3227 -8.8615 0.0000 0.0000 0.0000 -8.1794 0.0000 -8.1794 -8.1794 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 0.1972 0.1623 0.0000 0.0000 0.3226 -8.8622 0.0000 0.0000 0.0000 -8.1801 0.0000 -8.1801 -8.1801 0.0000 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 0.1978 0.1619 0.0000 0.0000 0.3225 -8.8635 0.0000 0.0000 0.0000 -8.1813 0.0000 -8.1813 -8.1813 0.0000 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 0.00117243 s/step 0.000135698 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 0.1992 0.1613 0.0000 0.0000 0.3221 -8.8660 0.0000 0.0000 0.0000 -8.1834 0.0000 -8.1834 -8.1834 0.0000 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 0.2024 0.1612 0.0000 0.0000 0.3214 -8.8712 0.0000 0.0000 0.0000 -8.1862 0.0000 -8.1862 -8.1862 0.0000 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 0.2102 0.1648 0.0000 0.0000 0.3201 -8.8815 0.0000 0.0000 0.0000 -8.1865 0.0000 -8.1865 -8.1865 0.0000 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 0.2312 0.1879 0.0000 0.0000 0.3173 -8.9020 0.0000 0.0000 0.0000 -8.1657 0.0000 -8.1657 -8.1657 0.0000 BRACKET: 0.132396 0.0207895 -0.0870876 0.0744317 0.396412 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 0.2064 0.1625 0.0000 0.0000 0.3207 -8.8767 0.0000 0.0000 0.0000 -8.1872 0.0000 -8.1872 -8.1872 0.0000 BRACKET: 0.044132 0.00103539 -0.0870876 1.69706e-05 0.0744317 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.45287e-05 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 0.2065 0.1622 0.0000 0.0000 0.3208 -8.8772 0.0000 0.0000 0.0000 -8.1877 0.0000 -8.1877 -8.1877 0.0000 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 0.2065 0.1620 0.0000 0.0000 0.3209 -8.8776 0.0000 0.0000 0.0000 -8.1881 0.0000 -8.1881 -8.1881 0.0000 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 0.2067 0.1617 0.0000 0.0000 0.3211 -8.8785 0.0000 0.0000 0.0000 -8.1890 0.0000 -8.1890 -8.1890 0.0000 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 0.2072 0.1611 0.0000 0.0000 0.3216 -8.8803 0.0000 0.0000 0.0000 -8.1904 0.0000 -8.1904 -8.1904 0.0000 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 0.2083 0.1610 0.0000 0.0000 0.3224 -8.8838 0.0000 0.0000 0.0000 -8.1921 0.0000 -8.1921 -8.1921 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 510 0.2116 0.1640 0.0000 0.0000 0.3241 -8.8908 0.0000 0.0000 0.0000 -8.1911 0.0000 -8.1911 -8.1911 0.0000 BRACKET: 0.0803663 0.00169446 -0.0906036 -0.0358985 0.0735763 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 0.2093 0.1615 0.0000 0.0000 0.3230 -8.8861 0.0000 0.0000 0.0000 -8.1924 0.0000 -8.1924 -8.1924 0.0000 BRACKET: 0.0535775 0.0013244 -0.0358985 -4.79716e-06 0.0735763 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.14642e-05 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 0.2092 0.1613 0.0000 0.0000 0.3231 -8.8864 0.0000 0.0000 0.0000 -8.1928 0.0000 -8.1928 -8.1928 0.0000 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 0.2091 0.1611 0.0000 0.0000 0.3233 -8.8867 0.0000 0.0000 0.0000 -8.1931 0.0000 -8.1931 -8.1931 0.0000 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 0.2091 0.1608 0.0000 0.0000 0.3236 -8.8873 0.0000 0.0000 0.0000 -8.1938 0.0000 -8.1938 -8.1938 0.0000 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 0.2089 0.1602 0.0000 0.0000 0.3242 -8.8884 0.0000 0.0000 0.0000 -8.1951 0.0000 -8.1951 -8.1951 0.0000 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 0.2087 0.1597 0.0000 0.0000 0.3255 -8.8908 0.0000 0.0000 0.0000 -8.1969 0.0000 -8.1969 -8.1969 0.0000 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 0.2090 0.1606 0.0000 0.0000 0.3280 -8.8955 0.0000 0.0000 0.0000 -8.1980 0.0000 -8.1980 -8.1980 0.0000 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 0.2116 0.1704 0.0000 0.0000 0.3329 -8.9049 0.0000 0.0000 0.0000 -8.1900 0.0000 -8.1900 -8.1900 0.0000 BRACKET: 0.162796 0.00801718 -0.0517702 0.0110689 0.13665 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 0.2089 0.1602 0.0000 0.0000 0.3275 -8.8947 0.0000 0.0000 0.0000 -8.1980 0.0000 -8.1980 -8.1980 0.0000 BRACKET: 0.0542652 0.0011571 -0.0517702 1.40626e-06 0.0110689 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.34641e-06 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 520 0.2087 0.1602 0.0000 0.0000 0.3278 -8.8950 0.0000 0.0000 0.0000 -8.1983 0.0000 -8.1983 -8.1983 0.0000 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 0.2085 0.1601 0.0000 0.0000 0.3280 -8.8952 0.0000 0.0000 0.0000 -8.1986 0.0000 -8.1986 -8.1986 0.0000 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 0.2082 0.1600 0.0000 0.0000 0.3285 -8.8958 0.0000 0.0000 0.0000 -8.1991 0.0000 -8.1991 -8.1991 0.0000 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 0.2077 0.1598 0.0000 0.0000 0.3295 -8.8970 0.0000 0.0000 0.0000 -8.2000 0.0000 -8.2000 -8.2000 0.0000 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 0.2067 0.1601 0.0000 0.0000 0.3314 -8.8993 0.0000 0.0000 0.0000 -8.2011 0.0000 -8.2011 -8.2011 0.0000 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 0.2056 0.1624 0.0000 0.0000 0.3353 -8.9039 0.0000 0.0000 0.0000 -8.2006 0.0000 -8.2006 -8.2006 0.0000 BRACKET: 0.0868472 0.0010841 -0.0527911 -0.0221036 0.039315 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 0.2062 0.1606 0.0000 0.0000 0.3328 -8.9010 0.0000 0.0000 0.0000 -8.2013 0.0000 -8.2013 -8.2013 0.0000 BRACKET: 0.0578981 0.000728337 -0.0221036 -3.21187e-06 0.039315 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.10124e-06 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 0.2060 0.1604 0.0000 0.0000 0.3331 -8.9011 0.0000 0.0000 0.0000 -8.2016 0.0000 -8.2016 -8.2016 0.0000 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 0.2059 0.1602 0.0000 0.0000 0.3334 -8.9012 0.0000 0.0000 0.0000 -8.2018 0.0000 -8.2018 -8.2018 0.0000 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 0.2056 0.1597 0.0000 0.0000 0.3340 -8.9015 0.0000 0.0000 0.0000 -8.2022 0.0000 -8.2022 -8.2022 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 530 0.2050 0.1590 0.0000 0.0000 0.3352 -8.9020 0.0000 0.0000 0.0000 -8.2029 0.0000 -8.2029 -8.2029 0.0000 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 0.2040 0.1578 0.0000 0.0000 0.3375 -8.9030 0.0000 0.0000 0.0000 -8.2037 0.0000 -8.2037 -8.2037 0.0000 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 0.2030 0.1572 0.0000 0.0000 0.3422 -8.9051 0.0000 0.0000 0.0000 -8.2027 0.0000 -8.2027 -8.2027 0.0000 BRACKET: 0.0850663 0.00100345 -0.0414505 -0.0118823 0.0472787 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 0.2037 0.1575 0.0000 0.0000 0.3385 -8.9035 0.0000 0.0000 0.0000 -8.2038 0.0000 -8.2038 -8.2038 0.0000 BRACKET: 0.0567108 0.00107114 -0.0118823 -1.3999e-06 0.0472787 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.59824e-06 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 0.2036 0.1573 0.0000 0.0000 0.3386 -8.9035 0.0000 0.0000 0.0000 -8.2039 0.0000 -8.2039 -8.2039 0.0000 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 0.2036 0.1571 0.0000 0.0000 0.3388 -8.9036 0.0000 0.0000 0.0000 -8.2041 0.0000 -8.2041 -8.2041 0.0000 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 0.2034 0.1568 0.0000 0.0000 0.3392 -8.9038 0.0000 0.0000 0.0000 -8.2044 0.0000 -8.2044 -8.2044 0.0000 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 0.2032 0.1561 0.0000 0.0000 0.3399 -8.9042 0.0000 0.0000 0.0000 -8.2049 0.0000 -8.2049 -8.2049 0.0000 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 0.2030 0.1552 0.0000 0.0000 0.3413 -8.9049 0.0000 0.0000 0.0000 -8.2054 0.0000 -8.2054 -8.2054 0.0000 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 0.2031 0.1546 0.0000 0.0000 0.3442 -8.9063 0.0000 0.0000 0.0000 -8.2044 0.0000 -8.2044 -8.2044 0.0000 BRACKET: 0.0952588 0.000952844 -0.0256641 -0.00533326 0.0353434 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 540 0.2029 0.1550 0.0000 0.0000 0.3417 -8.9051 0.0000 0.0000 0.0000 -8.2054 0.0000 -8.2054 -8.2054 0.0000 BRACKET: 0.0635059 0.00097505 -0.00533326 -4.39172e-07 0.0353434 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.30945e-06 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 0.2028 0.1549 0.0000 0.0000 0.3418 -8.9051 0.0000 0.0000 0.0000 -8.2055 0.0000 -8.2055 -8.2055 0.0000 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 0.2028 0.1548 0.0000 0.0000 0.3418 -8.9051 0.0000 0.0000 0.0000 -8.2056 0.0000 -8.2056 -8.2056 0.0000 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 0.2026 0.1547 0.0000 0.0000 0.3420 -8.9050 0.0000 0.0000 0.0000 -8.2058 0.0000 -8.2058 -8.2058 0.0000 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 0.2022 0.1544 0.0000 0.0000 0.3422 -8.9050 0.0000 0.0000 0.0000 -8.2061 0.0000 -8.2061 -8.2061 0.0000 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 0.2016 0.1542 0.0000 0.0000 0.3428 -8.9049 0.0000 0.0000 0.0000 -8.2063 0.0000 -8.2063 -8.2063 0.0000 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 0.2008 0.1545 0.0000 0.0000 0.3438 -8.9048 0.0000 0.0000 0.0000 -8.2057 0.0000 -8.2057 -8.2057 0.0000 BRACKET: 0.112611 0.000654183 -0.0124916 -0.00188881 0.0193165 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 0.2015 0.1541 0.0000 0.0000 0.3429 -8.9049 0.0000 0.0000 0.0000 -8.2064 0.0000 -8.2064 -8.2064 0.0000 BRACKET: 0.0750738 0.000660403 -0.00188881 0.000231736 0.0193165 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 0.2015 0.1542 0.0000 0.0000 0.3429 -8.9049 0.0000 0.0000 0.0000 -8.2064 0.0000 -8.2064 -8.2064 0.0000 BRACKET: 0.00750738 6.3152e-06 -0.00188881 1.0636e-10 0.000231736 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.49388e-06 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 0.2014 0.1541 0.0000 0.0000 0.3429 -8.9049 0.0000 0.0000 0.0000 -8.2064 0.0000 -8.2064 -8.2064 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 550 0.2014 0.1540 0.0000 0.0000 0.3430 -8.9049 0.0000 0.0000 0.0000 -8.2065 0.0000 -8.2065 -8.2065 0.0000 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 0.2012 0.1539 0.0000 0.0000 0.3431 -8.9048 0.0000 0.0000 0.0000 -8.2067 0.0000 -8.2067 -8.2067 0.0000 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 0.2009 0.1536 0.0000 0.0000 0.3433 -8.9048 0.0000 0.0000 0.0000 -8.2070 0.0000 -8.2070 -8.2070 0.0000 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 0.2003 0.1533 0.0000 0.0000 0.3437 -8.9046 0.0000 0.0000 0.0000 -8.2073 0.0000 -8.2073 -8.2073 0.0000 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 0.1993 0.1533 0.0000 0.0000 0.3446 -8.9044 0.0000 0.0000 0.0000 -8.2071 0.0000 -8.2071 -8.2071 0.0000 BRACKET: 0.0908414 0.000332768 -0.015639 -0.00634027 0.0122537 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 0.1999 0.1532 0.0000 0.0000 0.3440 -8.9045 0.0000 0.0000 0.0000 -8.2074 0.0000 -8.2074 -8.2074 0.0000 BRACKET: 0.060561 0.000244543 -0.00634027 2.54605e-07 0.0122537 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.57176e-06 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 0.1999 0.1532 0.0000 0.0000 0.3440 -8.9046 0.0000 0.0000 0.0000 -8.2075 0.0000 -8.2075 -8.2075 0.0000 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 0.1998 0.1531 0.0000 0.0000 0.3441 -8.9046 0.0000 0.0000 0.0000 -8.2075 0.0000 -8.2075 -8.2075 0.0000 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 0.1998 0.1531 0.0000 0.0000 0.3442 -8.9047 0.0000 0.0000 0.0000 -8.2077 0.0000 -8.2077 -8.2077 0.0000 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 0.1997 0.1530 0.0000 0.0000 0.3444 -8.9049 0.0000 0.0000 0.0000 -8.2079 0.0000 -8.2079 -8.2079 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 560 0.1995 0.1530 0.0000 0.0000 0.3447 -8.9052 0.0000 0.0000 0.0000 -8.2080 0.0000 -8.2080 -8.2080 0.0000 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 0.1994 0.1539 0.0000 0.0000 0.3455 -8.9060 0.0000 0.0000 0.0000 -8.2072 0.0000 -8.2072 -8.2072 0.0000 BRACKET: 0.0846769 0.000863859 -0.0120435 0.00163001 0.028975 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 0.1995 0.1530 0.0000 0.0000 0.3447 -8.9052 0.0000 0.0000 0.0000 -8.2080 0.0000 -8.2080 -8.2080 0.0000 BRACKET: 0.0282256 0.000149704 -0.0120435 2.11101e-08 0.00163001 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.24792e-06 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 0.1995 0.1529 0.0000 0.0000 0.3447 -8.9052 0.0000 0.0000 0.0000 -8.2081 0.0000 -8.2081 -8.2081 0.0000 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 0.1996 0.1529 0.0000 0.0000 0.3447 -8.9053 0.0000 0.0000 0.0000 -8.2082 0.0000 -8.2082 -8.2082 0.0000 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 0.1996 0.1528 0.0000 0.0000 0.3448 -8.9054 0.0000 0.0000 0.0000 -8.2083 0.0000 -8.2083 -8.2083 0.0000 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 0.1997 0.1526 0.0000 0.0000 0.3448 -8.9056 0.0000 0.0000 0.0000 -8.2084 0.0000 -8.2084 -8.2084 0.0000 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 0.1999 0.1523 0.0000 0.0000 0.3450 -8.9059 0.0000 0.0000 0.0000 -8.2088 0.0000 -8.2088 -8.2088 0.0000 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 0.2003 0.1520 0.0000 0.0000 0.3452 -8.9066 0.0000 0.0000 0.0000 -8.2091 0.0000 -8.2091 -8.2091 0.0000 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 0.2014 0.1523 0.0000 0.0000 0.3458 -8.9080 0.0000 0.0000 0.0000 -8.2085 0.0000 -8.2085 -8.2085 0.0000 BRACKET: 0.21756 0.000567565 -0.00701453 -0.00155039 0.00937639 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 570 0.2004 0.1520 0.0000 0.0000 0.3453 -8.9068 0.0000 0.0000 0.0000 -8.2091 0.0000 -8.2091 -8.2091 0.0000 BRACKET: 0.14504 0.000583517 -0.00155039 7.29138e-08 0.00937639 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.16806e-06 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 0.2006 0.1518 0.0000 0.0000 0.3453 -8.9069 0.0000 0.0000 0.0000 -8.2092 0.0000 -8.2092 -8.2092 0.0000 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 0.2008 0.1516 0.0000 0.0000 0.3453 -8.9069 0.0000 0.0000 0.0000 -8.2092 0.0000 -8.2092 -8.2092 0.0000 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 0.2011 0.1513 0.0000 0.0000 0.3453 -8.9071 0.0000 0.0000 0.0000 -8.2093 0.0000 -8.2093 -8.2093 0.0000 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 0.2017 0.1507 0.0000 0.0000 0.3453 -8.9074 0.0000 0.0000 0.0000 -8.2096 0.0000 -8.2096 -8.2096 0.0000 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 0.2031 0.1497 0.0000 0.0000 0.3454 -8.9080 0.0000 0.0000 0.0000 -8.2098 0.0000 -8.2098 -8.2098 0.0000 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 0.2059 0.1480 0.0000 0.0000 0.3455 -8.9092 0.0000 0.0000 0.0000 -8.2099 0.0000 -8.2099 -8.2099 0.0000 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 0.2122 0.1462 0.0000 0.0000 0.3456 -8.9116 0.0000 0.0000 0.0000 -8.2076 0.0000 -8.2076 -8.2076 0.0000 BRACKET: 0.159582 0.00229889 -0.00725076 0.00717891 0.0360382 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 0.2045 0.1487 0.0000 0.0000 0.3454 -8.9086 0.0000 0.0000 0.0000 -8.2099 0.0000 -8.2099 -8.2099 0.0000 BRACKET: 0.053194 9.69041e-05 -0.00725076 4.85252e-09 0.00717891 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.73972e-06 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 0.2046 0.1486 0.0000 0.0000 0.3454 -8.9086 0.0000 0.0000 0.0000 -8.2100 0.0000 -8.2100 -8.2100 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 580 0.2047 0.1485 0.0000 0.0000 0.3453 -8.9086 0.0000 0.0000 0.0000 -8.2101 0.0000 -8.2101 -8.2101 0.0000 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 0.2050 0.1483 0.0000 0.0000 0.3452 -8.9087 0.0000 0.0000 0.0000 -8.2102 0.0000 -8.2102 -8.2102 0.0000 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 0.2054 0.1479 0.0000 0.0000 0.3450 -8.9088 0.0000 0.0000 0.0000 -8.2104 0.0000 -8.2104 -8.2104 0.0000 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 0.2064 0.1471 0.0000 0.0000 0.3447 -8.9089 0.0000 0.0000 0.0000 -8.2107 0.0000 -8.2107 -8.2107 0.0000 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 0.2086 0.1457 0.0000 0.0000 0.3439 -8.9092 0.0000 0.0000 0.0000 -8.2110 0.0000 -8.2110 -8.2110 0.0000 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 0.2134 0.1440 0.0000 0.0000 0.3424 -8.9099 0.0000 0.0000 0.0000 -8.2101 0.0000 -8.2101 -8.2101 0.0000 BRACKET: 0.175772 0.000933115 -0.00895953 -0.000507003 0.016443 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 0.2091 0.1455 0.0000 0.0000 0.3438 -8.9093 0.0000 0.0000 0.0000 -8.2110 0.0000 -8.2110 -8.2110 0.0000 BRACKET: 0.0703089 0.000277399 -0.00895953 -0.000507003 0.0011853 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 0.2087 0.1457 0.0000 0.0000 0.3439 -8.9093 0.0000 0.0000 0.0000 -8.2110 0.0000 -8.2110 -8.2110 0.0000 BRACKET: 0.0117181 4.86367e-06 -0.000507003 -3.29137e-08 0.0011853 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.91504e-06 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 0.2087 0.1456 0.0000 0.0000 0.3439 -8.9092 0.0000 0.0000 0.0000 -8.2111 0.0000 -8.2111 -8.2111 0.0000 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 0.2086 0.1455 0.0000 0.0000 0.3439 -8.9092 0.0000 0.0000 0.0000 -8.2111 0.0000 -8.2111 -8.2111 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 590 0.2085 0.1454 0.0000 0.0000 0.3439 -8.9091 0.0000 0.0000 0.0000 -8.2112 0.0000 -8.2112 -8.2112 0.0000 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 0.2084 0.1451 0.0000 0.0000 0.3439 -8.9088 0.0000 0.0000 0.0000 -8.2114 0.0000 -8.2114 -8.2114 0.0000 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 0.2080 0.1446 0.0000 0.0000 0.3440 -8.9084 0.0000 0.0000 0.0000 -8.2118 0.0000 -8.2118 -8.2118 0.0000 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 0.2074 0.1439 0.0000 0.0000 0.3442 -8.9076 0.0000 0.0000 0.0000 -8.2121 0.0000 -8.2121 -8.2121 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 0.2066 0.1435 0.0000 0.0000 0.3445 -8.9059 0.0000 0.0000 0.0000 -8.2113 0.0000 -8.2113 -8.2113 0.0000 BRACKET: 0.154567 0.000737684 -0.0103897 -0.00162043 0.015944 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 0.2073 0.1438 0.0000 0.0000 0.3442 -8.9074 0.0000 0.0000 0.0000 -8.2121 0.0000 -8.2121 -8.2121 0.0000 BRACKET: 0.103045 0.00074534 -0.00162043 0.000134441 0.015944 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 0.2073 0.1438 0.0000 0.0000 0.3442 -8.9074 0.0000 0.0000 0.0000 -8.2121 0.0000 -8.2121 -8.2121 0.0000 BRACKET: 0.0103045 7.70459e-06 -0.00162043 -4.10621e-05 0.000134441 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 0.2073 0.1438 0.0000 0.0000 0.3442 -8.9074 0.0000 0.0000 0.0000 -8.2121 0.0000 -8.2121 -8.2121 0.0000 BRACKET: 0.00103045 5.30606e-08 -4.10621e-05 -1.72624e-10 0.000134441 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.77484e-06 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 0.2071 0.1438 0.0000 0.0000 0.3442 -8.9073 0.0000 0.0000 0.0000 -8.2121 0.0000 -8.2121 -8.2121 0.0000 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 0.2070 0.1438 0.0000 0.0000 0.3442 -8.9071 0.0000 0.0000 0.0000 -8.2122 0.0000 -8.2122 -8.2122 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 0.000132141 s/step 1.52941e-05 days/ns 7604 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 600 0.2067 0.1437 0.0000 0.0000 0.3442 -8.9069 0.0000 0.0000 0.0000 -8.2123 0.0000 -8.2123 -8.2123 0.0000 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 0.2061 0.1436 0.0000 0.0000 0.3442 -8.9064 0.0000 0.0000 0.0000 -8.2125 0.0000 -8.2125 -8.2125 0.0000 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 0.2049 0.1435 0.0000 0.0000 0.3442 -8.9053 0.0000 0.0000 0.0000 -8.2127 0.0000 -8.2127 -8.2127 0.0000 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 0.2028 0.1435 0.0000 0.0000 0.3442 -8.9032 0.0000 0.0000 0.0000 -8.2128 0.0000 -8.2128 -8.2128 0.0000 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 0.1991 0.1444 0.0000 0.0000 0.3441 -8.8989 0.0000 0.0000 0.0000 -8.2113 0.0000 -8.2113 -8.2113 0.0000 BRACKET: 0.153715 0.00151599 -0.0069028 0.00394437 0.0256439 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 0.2035 0.1434 0.0000 0.0000 0.3442 -8.9039 0.0000 0.0000 0.0000 -8.2128 0.0000 -8.2128 -8.2128 0.0000 BRACKET: 0.0512385 0.000112543 -0.0069028 -9.01208e-08 0.00394437 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.29982e-06 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 0.2033 0.1434 0.0000 0.0000 0.3442 -8.9037 0.0000 0.0000 0.0000 -8.2129 0.0000 -8.2129 -8.2129 0.0000 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 0.2031 0.1433 0.0000 0.0000 0.3442 -8.9035 0.0000 0.0000 0.0000 -8.2129 0.0000 -8.2129 -8.2129 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 0.2028 0.1431 0.0000 0.0000 0.3441 -8.9031 0.0000 0.0000 0.0000 -8.2131 0.0000 -8.2131 -8.2131 0.0000 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 0.2020 0.1429 0.0000 0.0000 0.3441 -8.9022 0.0000 0.0000 0.0000 -8.2133 0.0000 -8.2133 -8.2133 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 610 0.2005 0.1424 0.0000 0.0000 0.3441 -8.9005 0.0000 0.0000 0.0000 -8.2136 0.0000 -8.2136 -8.2136 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 0.1976 0.1416 0.0000 0.0000 0.3440 -8.8971 0.0000 0.0000 0.0000 -8.2139 0.0000 -8.2139 -8.2139 0.0000 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 0.1923 0.1409 0.0000 0.0000 0.3439 -8.8903 0.0000 0.0000 0.0000 -8.2132 0.0000 -8.2132 -8.2132 0.0000 BRACKET: 0.129095 0.000682676 -0.0126839 -0.00237362 0.0182356 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 0.1970 0.1414 0.0000 0.0000 0.3440 -8.8963 0.0000 0.0000 0.0000 -8.2139 0.0000 -8.2139 -8.2139 0.0000 BRACKET: 0.0860635 0.000694436 -0.00237362 4.7794e-07 0.0182356 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.43533e-06 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 0.1968 0.1413 0.0000 0.0000 0.3440 -8.8961 0.0000 0.0000 0.0000 -8.2140 0.0000 -8.2140 -8.2140 0.0000 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 0.1966 0.1412 0.0000 0.0000 0.3440 -8.8959 0.0000 0.0000 0.0000 -8.2141 0.0000 -8.2141 -8.2141 0.0000 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 0.1962 0.1409 0.0000 0.0000 0.3441 -8.8954 0.0000 0.0000 0.0000 -8.2142 0.0000 -8.2142 -8.2142 0.0000 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 0.1954 0.1404 0.0000 0.0000 0.3441 -8.8944 0.0000 0.0000 0.0000 -8.2145 0.0000 -8.2145 -8.2145 0.0000 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 0.1939 0.1395 0.0000 0.0000 0.3443 -8.8925 0.0000 0.0000 0.0000 -8.2149 0.0000 -8.2149 -8.2149 0.0000 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 0.1909 0.1379 0.0000 0.0000 0.3445 -8.8886 0.0000 0.0000 0.0000 -8.2154 0.0000 -8.2154 -8.2154 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 620 0.1853 0.1357 0.0000 0.0000 0.3450 -8.8809 0.0000 0.0000 0.0000 -8.2148 0.0000 -8.2148 -8.2148 0.0000 BRACKET: 0.105329 0.000526316 -0.0203869 -0.00643667 0.0214171 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 0.1895 0.1373 0.0000 0.0000 0.3446 -8.8868 0.0000 0.0000 0.0000 -8.2154 0.0000 -8.2154 -8.2154 0.0000 BRACKET: 0.0702194 0.00057849 -0.00643667 3.10779e-06 0.0214171 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.91067e-06 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 0.1895 0.1372 0.0000 0.0000 0.3446 -8.8871 0.0000 0.0000 0.0000 -8.2157 0.0000 -8.2157 -8.2157 0.0000 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 0.1895 0.1372 0.0000 0.0000 0.3447 -8.8874 0.0000 0.0000 0.0000 -8.2160 0.0000 -8.2160 -8.2160 0.0000 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 0.1896 0.1375 0.0000 0.0000 0.3447 -8.8879 0.0000 0.0000 0.0000 -8.2161 0.0000 -8.2161 -8.2161 0.0000 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 0.1901 0.1392 0.0000 0.0000 0.3447 -8.8889 0.0000 0.0000 0.0000 -8.2149 0.0000 -8.2149 -8.2149 0.0000 BRACKET: 0.06 0.00116718 -0.0163422 0.00642003 0.0519377 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 0.1896 0.1374 0.0000 0.0000 0.3447 -8.8877 0.0000 0.0000 0.0000 -8.2161 0.0000 -8.2161 -8.2161 0.0000 BRACKET: 0.02 0.000117326 -0.0163422 1.23617e-07 0.00642003 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.09344e-06 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 0.1895 0.1375 0.0000 0.0000 0.3447 -8.8879 0.0000 0.0000 0.0000 -8.2162 0.0000 -8.2162 -8.2162 0.0000 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 0.1895 0.1375 0.0000 0.0000 0.3448 -8.8880 0.0000 0.0000 0.0000 -8.2162 0.0000 -8.2162 -8.2162 0.0000 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 0.1895 0.1376 0.0000 0.0000 0.3448 -8.8882 0.0000 0.0000 0.0000 -8.2163 0.0000 -8.2163 -8.2163 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 630 0.1894 0.1379 0.0000 0.0000 0.3450 -8.8887 0.0000 0.0000 0.0000 -8.2164 0.0000 -8.2164 -8.2164 0.0000 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 0.1895 0.1387 0.0000 0.0000 0.3453 -8.8897 0.0000 0.0000 0.0000 -8.2163 0.0000 -8.2163 -8.2163 0.0000 BRACKET: 0.0884937 0.000193149 -0.00619823 -0.00146212 0.00800997 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 0.1894 0.1380 0.0000 0.0000 0.3451 -8.8889 0.0000 0.0000 0.0000 -8.2165 0.0000 -8.2165 -8.2165 0.0000 BRACKET: 0.0589958 0.000199806 -0.00146212 7.05417e-09 0.00800997 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.92843e-07 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 0.1894 0.1379 0.0000 0.0000 0.3451 -8.8889 0.0000 0.0000 0.0000 -8.2165 0.0000 -8.2165 -8.2165 0.0000 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 0.1893 0.1379 0.0000 0.0000 0.3451 -8.8889 0.0000 0.0000 0.0000 -8.2165 0.0000 -8.2165 -8.2165 0.0000 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 0.1893 0.1379 0.0000 0.0000 0.3452 -8.8889 0.0000 0.0000 0.0000 -8.2166 0.0000 -8.2166 -8.2166 0.0000 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 0.1891 0.1378 0.0000 0.0000 0.3453 -8.8889 0.0000 0.0000 0.0000 -8.2167 0.0000 -8.2167 -8.2167 0.0000 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 0.1889 0.1378 0.0000 0.0000 0.3455 -8.8889 0.0000 0.0000 0.0000 -8.2167 0.0000 -8.2167 -8.2167 0.0000 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 0.1887 0.1382 0.0000 0.0000 0.3460 -8.8889 0.0000 0.0000 0.0000 -8.2161 0.0000 -8.2161 -8.2161 0.0000 BRACKET: 0.130581 0.000636806 -0.00284776 0.00223337 0.012397 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 0.1890 0.1378 0.0000 0.0000 0.3454 -8.8889 0.0000 0.0000 0.0000 -8.2167 0.0000 -8.2167 -8.2167 0.0000 BRACKET: 0.0435271 3.47367e-05 -0.00284776 -2.31703e-08 0.00223337 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.95564e-07 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 640 0.1889 0.1378 0.0000 0.0000 0.3454 -8.8889 0.0000 0.0000 0.0000 -8.2168 0.0000 -8.2168 -8.2168 0.0000 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 0.1889 0.1377 0.0000 0.0000 0.3455 -8.8888 0.0000 0.0000 0.0000 -8.2168 0.0000 -8.2168 -8.2168 0.0000 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 0.1888 0.1376 0.0000 0.0000 0.3455 -8.8888 0.0000 0.0000 0.0000 -8.2168 0.0000 -8.2168 -8.2168 0.0000 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 0.1886 0.1375 0.0000 0.0000 0.3456 -8.8886 0.0000 0.0000 0.0000 -8.2169 0.0000 -8.2169 -8.2169 0.0000 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 0.1884 0.1372 0.0000 0.0000 0.3457 -8.8884 0.0000 0.0000 0.0000 -8.2171 0.0000 -8.2171 -8.2171 0.0000 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 0.1879 0.1370 0.0000 0.0000 0.3460 -8.8878 0.0000 0.0000 0.0000 -8.2170 0.0000 -8.2170 -8.2170 0.0000 BRACKET: 0.113824 0.000118246 -0.00439635 -0.00183669 0.00328374 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 0.1882 0.1371 0.0000 0.0000 0.3458 -8.8882 0.0000 0.0000 0.0000 -8.2171 0.0000 -8.2171 -8.2171 0.0000 BRACKET: 0.0758824 7.98925e-05 -0.00183669 -8.14493e-08 0.00328374 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.76089e-07 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 0.1881 0.1371 0.0000 0.0000 0.3458 -8.8881 0.0000 0.0000 0.0000 -8.2171 0.0000 -8.2171 -8.2171 0.0000 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 0.1880 0.1370 0.0000 0.0000 0.3459 -8.8880 0.0000 0.0000 0.0000 -8.2171 0.0000 -8.2171 -8.2171 0.0000 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 0.1878 0.1370 0.0000 0.0000 0.3460 -8.8879 0.0000 0.0000 0.0000 -8.2172 0.0000 -8.2172 -8.2172 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 650 0.1874 0.1368 0.0000 0.0000 0.3461 -8.8876 0.0000 0.0000 0.0000 -8.2173 0.0000 -8.2173 -8.2173 0.0000 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 0.1867 0.1365 0.0000 0.0000 0.3464 -8.8870 0.0000 0.0000 0.0000 -8.2174 0.0000 -8.2174 -8.2174 0.0000 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 0.1853 0.1361 0.0000 0.0000 0.3469 -8.8859 0.0000 0.0000 0.0000 -8.2176 0.0000 -8.2176 -8.2176 0.0000 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 0.1828 0.1357 0.0000 0.0000 0.3480 -8.8836 0.0000 0.0000 0.0000 -8.2171 0.0000 -8.2171 -8.2171 0.0000 BRACKET: 0.192241 0.000510808 -0.00384395 7.16466e-05 0.00789886 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 0.1854 0.1361 0.0000 0.0000 0.3469 -8.8860 0.0000 0.0000 0.0000 -8.2176 0.0000 -8.2176 -8.2176 0.0000 BRACKET: 0.134568 0.000510808 -0.000319853 7.16466e-05 0.00789886 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 0.1853 0.1361 0.0000 0.0000 0.3469 -8.8859 0.0000 0.0000 0.0000 -8.2176 0.0000 -8.2176 -8.2176 0.0000 BRACKET: 0.00640802 8.37258e-07 -0.000319853 5.91353e-10 7.16466e-05 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 9.87781e-07 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 0.1852 0.1361 0.0000 0.0000 0.3469 -8.8858 0.0000 0.0000 0.0000 -8.2176 0.0000 -8.2176 -8.2176 0.0000 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 0.1851 0.1360 0.0000 0.0000 0.3469 -8.8857 0.0000 0.0000 0.0000 -8.2176 0.0000 -8.2176 -8.2176 0.0000 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 0.1848 0.1360 0.0000 0.0000 0.3470 -8.8855 0.0000 0.0000 0.0000 -8.2177 0.0000 -8.2177 -8.2177 0.0000 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 0.1843 0.1358 0.0000 0.0000 0.3471 -8.8850 0.0000 0.0000 0.0000 -8.2178 0.0000 -8.2178 -8.2178 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 660 0.1833 0.1356 0.0000 0.0000 0.3473 -8.8842 0.0000 0.0000 0.0000 -8.2180 0.0000 -8.2180 -8.2180 0.0000 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 0.1814 0.1353 0.0000 0.0000 0.3477 -8.8825 0.0000 0.0000 0.0000 -8.2181 0.0000 -8.2181 -8.2181 0.0000 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 0.1780 0.1352 0.0000 0.0000 0.3484 -8.8791 0.0000 0.0000 0.0000 -8.2175 0.0000 -8.2175 -8.2175 0.0000 BRACKET: 0.163296 0.000617761 -0.00469238 0.000491827 0.0108566 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 0.1816 0.1353 0.0000 0.0000 0.3476 -8.8826 0.0000 0.0000 0.0000 -8.2181 0.0000 -8.2181 -8.2181 0.0000 BRACKET: 0.0544321 0.000115583 -0.00469238 -2.65381e-05 0.000491827 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 0.1816 0.1353 0.0000 0.0000 0.3476 -8.8826 0.0000 0.0000 0.0000 -8.2181 0.0000 -8.2181 -8.2181 0.0000 BRACKET: 0.00544321 1.26668e-06 -2.65381e-05 2.5299e-05 0.000491827 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 0.1816 0.1353 0.0000 0.0000 0.3476 -8.8826 0.0000 0.0000 0.0000 -8.2181 0.0000 -8.2181 -8.2181 0.0000 BRACKET: 0.000544321 3.69763e-09 -2.65381e-05 -4.45745e-12 2.5299e-05 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.02593e-06 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 0.1816 0.1353 0.0000 0.0000 0.3476 -8.8826 0.0000 0.0000 0.0000 -8.2181 0.0000 -8.2181 -8.2181 0.0000 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 0.1816 0.1352 0.0000 0.0000 0.3476 -8.8825 0.0000 0.0000 0.0000 -8.2181 0.0000 -8.2181 -8.2181 0.0000 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 0.1815 0.1351 0.0000 0.0000 0.3476 -8.8824 0.0000 0.0000 0.0000 -8.2182 0.0000 -8.2182 -8.2182 0.0000 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 0.1815 0.1349 0.0000 0.0000 0.3475 -8.8822 0.0000 0.0000 0.0000 -8.2183 0.0000 -8.2183 -8.2183 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 670 0.1813 0.1346 0.0000 0.0000 0.3475 -8.8818 0.0000 0.0000 0.0000 -8.2184 0.0000 -8.2184 -8.2184 0.0000 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 0.1811 0.1340 0.0000 0.0000 0.3473 -8.8809 0.0000 0.0000 0.0000 -8.2185 0.0000 -8.2185 -8.2185 0.0000 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 0.1811 0.1336 0.0000 0.0000 0.3471 -8.8792 0.0000 0.0000 0.0000 -8.2175 0.0000 -8.2175 -8.2175 0.0000 BRACKET: 0.156497 0.000981154 -0.00370436 0.00285017 0.015958 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 0.1812 0.1342 0.0000 0.0000 0.3474 -8.8813 0.0000 0.0000 0.0000 -8.2185 0.0000 -8.2185 -8.2185 0.0000 BRACKET: 0.0521657 5.46047e-05 -0.00370436 2.19531e-08 0.00285017 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.57029e-07 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 0.1812 0.1341 0.0000 0.0000 0.3474 -8.8813 0.0000 0.0000 0.0000 -8.2185 0.0000 -8.2185 -8.2185 0.0000 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 0.1813 0.1341 0.0000 0.0000 0.3474 -8.8813 0.0000 0.0000 0.0000 -8.2186 0.0000 -8.2186 -8.2186 0.0000 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 0.1813 0.1339 0.0000 0.0000 0.3473 -8.8812 0.0000 0.0000 0.0000 -8.2186 0.0000 -8.2186 -8.2186 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 0.1815 0.1336 0.0000 0.0000 0.3473 -8.8811 0.0000 0.0000 0.0000 -8.2187 0.0000 -8.2187 -8.2187 0.0000 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 0.1819 0.1331 0.0000 0.0000 0.3472 -8.8809 0.0000 0.0000 0.0000 -8.2188 0.0000 -8.2188 -8.2188 0.0000 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 0.1827 0.1321 0.0000 0.0000 0.3470 -8.8806 0.0000 0.0000 0.0000 -8.2188 0.0000 -8.2188 -8.2188 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 680 0.1845 0.1309 0.0000 0.0000 0.3465 -8.8798 0.0000 0.0000 0.0000 -8.2180 0.0000 -8.2180 -8.2180 0.0000 BRACKET: 0.161862 0.000876201 -0.0030078 0.00255554 0.0136848 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 0.1823 0.1325 0.0000 0.0000 0.3471 -8.8807 0.0000 0.0000 0.0000 -8.2189 0.0000 -8.2189 -8.2189 0.0000 BRACKET: 0.053954 4.3871e-05 -0.0030078 -4.05089e-08 0.00255554 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.0832e-06 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 0.1824 0.1325 0.0000 0.0000 0.3471 -8.8808 0.0000 0.0000 0.0000 -8.2189 0.0000 -8.2189 -8.2189 0.0000 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 0.1824 0.1324 0.0000 0.0000 0.3470 -8.8808 0.0000 0.0000 0.0000 -8.2189 0.0000 -8.2189 -8.2189 0.0000 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 0.1825 0.1323 0.0000 0.0000 0.3470 -8.8808 0.0000 0.0000 0.0000 -8.2190 0.0000 -8.2190 -8.2190 0.0000 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 0.1828 0.1320 0.0000 0.0000 0.3470 -8.8809 0.0000 0.0000 0.0000 -8.2191 0.0000 -8.2191 -8.2191 0.0000 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 0.1833 0.1315 0.0000 0.0000 0.3470 -8.8811 0.0000 0.0000 0.0000 -8.2193 0.0000 -8.2193 -8.2193 0.0000 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 0.1844 0.1306 0.0000 0.0000 0.3470 -8.8814 0.0000 0.0000 0.0000 -8.2195 0.0000 -8.2195 -8.2195 0.0000 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 0.1868 0.1291 0.0000 0.0000 0.3469 -8.8821 0.0000 0.0000 0.0000 -8.2194 0.0000 -8.2194 -8.2194 0.0000 BRACKET: 0.135597 0.000221715 -0.00688134 -0.002929 0.00498088 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 0.1853 0.1300 0.0000 0.0000 0.3469 -8.8817 0.0000 0.0000 0.0000 -8.2195 0.0000 -8.2195 -8.2195 0.0000 BRACKET: 0.0903978 0.000141729 -0.002929 -3.84777e-07 0.00498088 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 9.92749e-07 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 690 0.1853 0.1299 0.0000 0.0000 0.3469 -8.8817 0.0000 0.0000 0.0000 -8.2196 0.0000 -8.2196 -8.2196 0.0000 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 0.1853 0.1299 0.0000 0.0000 0.3469 -8.8816 0.0000 0.0000 0.0000 -8.2196 0.0000 -8.2196 -8.2196 0.0000 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 0.1853 0.1298 0.0000 0.0000 0.3470 -8.8816 0.0000 0.0000 0.0000 -8.2196 0.0000 -8.2196 -8.2196 0.0000 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 0.1852 0.1296 0.0000 0.0000 0.3470 -8.8815 0.0000 0.0000 0.0000 -8.2197 0.0000 -8.2197 -8.2197 0.0000 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 0.1852 0.1292 0.0000 0.0000 0.3470 -8.8813 0.0000 0.0000 0.0000 -8.2199 0.0000 -8.2199 -8.2199 0.0000 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 0.1853 0.1286 0.0000 0.0000 0.3471 -8.8810 0.0000 0.0000 0.0000 -8.2200 0.0000 -8.2200 -8.2200 0.0000 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 0.1855 0.1278 0.0000 0.0000 0.3473 -8.8803 0.0000 0.0000 0.0000 -8.2196 0.0000 -8.2196 -8.2196 0.0000 BRACKET: 0.138561 0.00037655 -0.00526066 -0.00059278 0.00874628 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 0.1853 0.1285 0.0000 0.0000 0.3472 -8.8809 0.0000 0.0000 0.0000 -8.2200 0.0000 -8.2200 -8.2200 0.0000 BRACKET: 0.0923737 0.000377713 -0.00059278 0.000340925 0.00874628 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 0.1853 0.1285 0.0000 0.0000 0.3472 -8.8810 0.0000 0.0000 0.0000 -8.2200 0.0000 -8.2200 -8.2200 0.0000 BRACKET: 0.00923737 1.73821e-06 -0.00059278 -2.40526e-09 0.000340925 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.06128e-06 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 0.1852 0.1285 0.0000 0.0000 0.3471 -8.8809 0.0000 0.0000 0.0000 -8.2200 0.0000 -8.2200 -8.2200 0.0000 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 700 0.1852 0.1285 0.0000 0.0000 0.3471 -8.8809 0.0000 0.0000 0.0000 -8.2201 0.0000 -8.2201 -8.2201 0.0000 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 0.1851 0.1286 0.0000 0.0000 0.3470 -8.8808 0.0000 0.0000 0.0000 -8.2201 0.0000 -8.2201 -8.2201 0.0000 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 0.1850 0.1286 0.0000 0.0000 0.3469 -8.8807 0.0000 0.0000 0.0000 -8.2202 0.0000 -8.2202 -8.2202 0.0000 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 0.1847 0.1287 0.0000 0.0000 0.3466 -8.8804 0.0000 0.0000 0.0000 -8.2204 0.0000 -8.2204 -8.2204 0.0000 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 0.1842 0.1290 0.0000 0.0000 0.3461 -8.8799 0.0000 0.0000 0.0000 -8.2205 0.0000 -8.2205 -8.2205 0.0000 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 0.1833 0.1301 0.0000 0.0000 0.3450 -8.8788 0.0000 0.0000 0.0000 -8.2203 0.0000 -8.2203 -8.2203 0.0000 BRACKET: 0.128248 0.000221584 -0.00621052 -0.00180903 0.00699191 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 0.1840 0.1292 0.0000 0.0000 0.3459 -8.8796 0.0000 0.0000 0.0000 -8.2206 0.0000 -8.2206 -8.2206 0.0000 BRACKET: 0.0854989 0.000237478 -0.00180903 1.25519e-07 0.00699191 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.04795e-06 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 0.1841 0.1291 0.0000 0.0000 0.3458 -8.8796 0.0000 0.0000 0.0000 -8.2206 0.0000 -8.2206 -8.2206 0.0000 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 0.1842 0.1290 0.0000 0.0000 0.3458 -8.8796 0.0000 0.0000 0.0000 -8.2206 0.0000 -8.2206 -8.2206 0.0000 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 0.1843 0.1289 0.0000 0.0000 0.3457 -8.8795 0.0000 0.0000 0.0000 -8.2207 0.0000 -8.2207 -8.2207 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 710 0.1845 0.1286 0.0000 0.0000 0.3456 -8.8795 0.0000 0.0000 0.0000 -8.2208 0.0000 -8.2208 -8.2208 0.0000 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 0.1851 0.1280 0.0000 0.0000 0.3453 -8.8793 0.0000 0.0000 0.0000 -8.2209 0.0000 -8.2209 -8.2209 0.0000 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 0.1861 0.1270 0.0000 0.0000 0.3448 -8.8790 0.0000 0.0000 0.0000 -8.2211 0.0000 -8.2211 -8.2211 0.0000 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 0.1885 0.1253 0.0000 0.0000 0.3437 -8.8783 0.0000 0.0000 0.0000 -8.2208 0.0000 -8.2208 -8.2208 0.0000 BRACKET: 0.125211 0.00024846 -0.0059936 -0.00150826 0.00746098 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 0.1865 0.1267 0.0000 0.0000 0.3446 -8.8788 0.0000 0.0000 0.0000 -8.2211 0.0000 -8.2211 -8.2211 0.0000 BRACKET: 0.083474 0.000259045 -0.00150826 7.619e-08 0.00746098 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.42614e-07 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 0.1865 0.1266 0.0000 0.0000 0.3446 -8.8788 0.0000 0.0000 0.0000 -8.2211 0.0000 -8.2211 -8.2211 0.0000 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 0.1866 0.1265 0.0000 0.0000 0.3446 -8.8788 0.0000 0.0000 0.0000 -8.2211 0.0000 -8.2211 -8.2211 0.0000 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 0.1866 0.1263 0.0000 0.0000 0.3446 -8.8787 0.0000 0.0000 0.0000 -8.2212 0.0000 -8.2212 -8.2212 0.0000 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 0.1868 0.1260 0.0000 0.0000 0.3446 -8.8786 0.0000 0.0000 0.0000 -8.2212 0.0000 -8.2212 -8.2212 0.0000 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 0.1871 0.1253 0.0000 0.0000 0.3446 -8.8783 0.0000 0.0000 0.0000 -8.2213 0.0000 -8.2213 -8.2213 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 720 0.1877 0.1241 0.0000 0.0000 0.3447 -8.8778 0.0000 0.0000 0.0000 -8.2214 0.0000 -8.2214 -8.2214 0.0000 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 0.1890 0.1222 0.0000 0.0000 0.3448 -8.8769 0.0000 0.0000 0.0000 -8.2209 0.0000 -8.2209 -8.2209 0.0000 BRACKET: 0.133973 0.000525553 -0.0036562 0.00111388 0.0106548 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 0.1875 0.1244 0.0000 0.0000 0.3447 -8.8780 0.0000 0.0000 0.0000 -8.2214 0.0000 -8.2214 -8.2214 0.0000 BRACKET: 0.0446578 6.25758e-05 -0.0036562 -9.72969e-09 0.00111388 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.12098e-06 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 0.1875 0.1243 0.0000 0.0000 0.3447 -8.8779 0.0000 0.0000 0.0000 -8.2214 0.0000 -8.2214 -8.2214 0.0000 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 0.1875 0.1242 0.0000 0.0000 0.3447 -8.8779 0.0000 0.0000 0.0000 -8.2215 0.0000 -8.2215 -8.2215 0.0000 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 0.1875 0.1241 0.0000 0.0000 0.3447 -8.8778 0.0000 0.0000 0.0000 -8.2215 0.0000 -8.2215 -8.2215 0.0000 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 0.1874 0.1238 0.0000 0.0000 0.3448 -8.8776 0.0000 0.0000 0.0000 -8.2216 0.0000 -8.2216 -8.2216 0.0000 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 0.1873 0.1233 0.0000 0.0000 0.3450 -8.8773 0.0000 0.0000 0.0000 -8.2217 0.0000 -8.2217 -8.2217 0.0000 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 0.1872 0.1224 0.0000 0.0000 0.3453 -8.8767 0.0000 0.0000 0.0000 -8.2218 0.0000 -8.2218 -8.2218 0.0000 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 0.1870 0.1211 0.0000 0.0000 0.3458 -8.8753 0.0000 0.0000 0.0000 -8.2214 0.0000 -8.2214 -8.2214 0.0000 BRACKET: 0.111302 0.000427288 -0.00555399 0.000102019 0.0114153 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 730 0.1872 0.1225 0.0000 0.0000 0.3452 -8.8767 0.0000 0.0000 0.0000 -8.2218 0.0000 -8.2218 -8.2218 0.0000 BRACKET: 0.0779116 0.000427288 -0.000463596 0.000102019 0.0114153 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 0.1872 0.1224 0.0000 0.0000 0.3453 -8.8767 0.0000 0.0000 0.0000 -8.2218 0.0000 -8.2218 -8.2218 0.0000 BRACKET: 0.00371007 7.04874e-07 -0.000463596 -1.55367e-10 0.000102019 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 9.72565e-07 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 0.1871 0.1224 0.0000 0.0000 0.3453 -8.8766 0.0000 0.0000 0.0000 -8.2218 0.0000 -8.2218 -8.2218 0.0000 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 0.1871 0.1223 0.0000 0.0000 0.3453 -8.8766 0.0000 0.0000 0.0000 -8.2219 0.0000 -8.2219 -8.2219 0.0000 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 0.1870 0.1223 0.0000 0.0000 0.3453 -8.8765 0.0000 0.0000 0.0000 -8.2219 0.0000 -8.2219 -8.2219 0.0000 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 0.1869 0.1221 0.0000 0.0000 0.3454 -8.8764 0.0000 0.0000 0.0000 -8.2220 0.0000 -8.2220 -8.2220 0.0000 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 0.1866 0.1218 0.0000 0.0000 0.3456 -8.8761 0.0000 0.0000 0.0000 -8.2221 0.0000 -8.2221 -8.2221 0.0000 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 0.1860 0.1213 0.0000 0.0000 0.3459 -8.8755 0.0000 0.0000 0.0000 -8.2223 0.0000 -8.2223 -8.2223 0.0000 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 0.1851 0.1206 0.0000 0.0000 0.3465 -8.8744 0.0000 0.0000 0.0000 -8.2221 0.0000 -8.2221 -8.2221 0.0000 BRACKET: 0.117944 0.000178837 -0.00572285 -0.00172274 0.00627001 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 0.1858 0.1211 0.0000 0.0000 0.3460 -8.8753 0.0000 0.0000 0.0000 -8.2223 0.0000 -8.2223 -8.2223 0.0000 BRACKET: 0.0786292 0.000193427 -0.00172274 4.74227e-07 0.00627001 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.09175e-06 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 740 0.1858 0.1210 0.0000 0.0000 0.3460 -8.8752 0.0000 0.0000 0.0000 -8.2223 0.0000 -8.2223 -8.2223 0.0000 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 0.1858 0.1210 0.0000 0.0000 0.3461 -8.8751 0.0000 0.0000 0.0000 -8.2223 0.0000 -8.2223 -8.2223 0.0000 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 0.1857 0.1208 0.0000 0.0000 0.3461 -8.8750 0.0000 0.0000 0.0000 -8.2224 0.0000 -8.2224 -8.2224 0.0000 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 0.1856 0.1205 0.0000 0.0000 0.3462 -8.8747 0.0000 0.0000 0.0000 -8.2225 0.0000 -8.2225 -8.2225 0.0000 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 0.1853 0.1199 0.0000 0.0000 0.3464 -8.8742 0.0000 0.0000 0.0000 -8.2226 0.0000 -8.2226 -8.2226 0.0000 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 0.1848 0.1187 0.0000 0.0000 0.3468 -8.8731 0.0000 0.0000 0.0000 -8.2228 0.0000 -8.2228 -8.2228 0.0000 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 0.1839 0.1165 0.0000 0.0000 0.3476 -8.8710 0.0000 0.0000 0.0000 -8.2229 0.0000 -8.2229 -8.2229 0.0000 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 0.1827 0.1131 0.0000 0.0000 0.3493 -8.8668 0.0000 0.0000 0.0000 -8.2218 0.0000 -8.2218 -8.2218 0.0000 BRACKET: 0.215252 0.00114549 -0.00461419 0.00168534 0.0142792 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 0.1841 0.1171 0.0000 0.0000 0.3474 -8.8716 0.0000 0.0000 0.0000 -8.2230 0.0000 -8.2230 -8.2230 0.0000 BRACKET: 0.0717507 0.000121233 -0.00461419 1.62522e-07 0.00168534 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.2002e-06 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 0.1841 0.1170 0.0000 0.0000 0.3474 -8.8716 0.0000 0.0000 0.0000 -8.2230 0.0000 -8.2230 -8.2230 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 750 0.1841 0.1170 0.0000 0.0000 0.3475 -8.8716 0.0000 0.0000 0.0000 -8.2230 0.0000 -8.2230 -8.2230 0.0000 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 0.1841 0.1169 0.0000 0.0000 0.3475 -8.8715 0.0000 0.0000 0.0000 -8.2231 0.0000 -8.2231 -8.2231 0.0000 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 0.1841 0.1167 0.0000 0.0000 0.3475 -8.8715 0.0000 0.0000 0.0000 -8.2232 0.0000 -8.2232 -8.2232 0.0000 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 0.1840 0.1164 0.0000 0.0000 0.3476 -8.8714 0.0000 0.0000 0.0000 -8.2233 0.0000 -8.2233 -8.2233 0.0000 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 0.1840 0.1158 0.0000 0.0000 0.3479 -8.8712 0.0000 0.0000 0.0000 -8.2236 0.0000 -8.2236 -8.2236 0.0000 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 0.1840 0.1147 0.0000 0.0000 0.3483 -8.8708 0.0000 0.0000 0.0000 -8.2238 0.0000 -8.2238 -8.2238 0.0000 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 0.1845 0.1134 0.0000 0.0000 0.3491 -8.8700 0.0000 0.0000 0.0000 -8.2230 0.0000 -8.2230 -8.2230 0.0000 BRACKET: 0.201955 0.00074831 -0.00613409 -0.000280794 0.0113895 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 0.1841 0.1145 0.0000 0.0000 0.3484 -8.8707 0.0000 0.0000 0.0000 -8.2238 0.0000 -8.2238 -8.2238 0.0000 BRACKET: 0.0807822 0.000215843 -0.00613409 -0.000280794 0.000888279 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 0.1840 0.1147 0.0000 0.0000 0.3483 -8.8708 0.0000 0.0000 0.0000 -8.2238 0.0000 -8.2238 -8.2238 0.0000 BRACKET: 0.0134637 4.54399e-06 -0.000280794 2.57759e-08 0.000888279 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.6153e-06 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 0.1840 0.1146 0.0000 0.0000 0.3483 -8.8708 0.0000 0.0000 0.0000 -8.2238 0.0000 -8.2238 -8.2238 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 760 0.1840 0.1146 0.0000 0.0000 0.3483 -8.8708 0.0000 0.0000 0.0000 -8.2238 0.0000 -8.2238 -8.2238 0.0000 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 0.1840 0.1146 0.0000 0.0000 0.3483 -8.8708 0.0000 0.0000 0.0000 -8.2239 0.0000 -8.2239 -8.2239 0.0000 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 0.1840 0.1145 0.0000 0.0000 0.3484 -8.8708 0.0000 0.0000 0.0000 -8.2240 0.0000 -8.2240 -8.2240 0.0000 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 0.1839 0.1143 0.0000 0.0000 0.3485 -8.8708 0.0000 0.0000 0.0000 -8.2242 0.0000 -8.2242 -8.2242 0.0000 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 0.1837 0.1140 0.0000 0.0000 0.3486 -8.8708 0.0000 0.0000 0.0000 -8.2244 0.0000 -8.2244 -8.2244 0.0000 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 0.1836 0.1137 0.0000 0.0000 0.3489 -8.8708 0.0000 0.0000 0.0000 -8.2245 0.0000 -8.2245 -8.2245 0.0000 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 0.1836 0.1145 0.0000 0.0000 0.3495 -8.8708 0.0000 0.0000 0.0000 -8.2231 0.0000 -8.2231 -8.2231 0.0000 BRACKET: 0.172024 0.00145931 -0.00654245 0.00308115 0.0223821 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 0.1836 0.1138 0.0000 0.0000 0.3488 -8.8708 0.0000 0.0000 0.0000 -8.2246 0.0000 -8.2246 -8.2246 0.0000 BRACKET: 0.0573412 0.000127574 -0.00654245 -8.48138e-07 0.00308115 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.13152e-06 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 0.1836 0.1137 0.0000 0.0000 0.3488 -8.8708 0.0000 0.0000 0.0000 -8.2246 0.0000 -8.2246 -8.2246 0.0000 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 0.1836 0.1137 0.0000 0.0000 0.3488 -8.8708 0.0000 0.0000 0.0000 -8.2246 0.0000 -8.2246 -8.2246 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 770 0.1835 0.1137 0.0000 0.0000 0.3488 -8.8707 0.0000 0.0000 0.0000 -8.2247 0.0000 -8.2247 -8.2247 0.0000 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 0.1834 0.1137 0.0000 0.0000 0.3488 -8.8707 0.0000 0.0000 0.0000 -8.2247 0.0000 -8.2247 -8.2247 0.0000 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 0.1832 0.1137 0.0000 0.0000 0.3488 -8.8705 0.0000 0.0000 0.0000 -8.2249 0.0000 -8.2249 -8.2249 0.0000 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 0.1829 0.1137 0.0000 0.0000 0.3487 -8.8703 0.0000 0.0000 0.0000 -8.2250 0.0000 -8.2250 -8.2250 0.0000 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 0.1823 0.1141 0.0000 0.0000 0.3485 -8.8697 0.0000 0.0000 0.0000 -8.2248 0.0000 -8.2248 -8.2248 0.0000 BRACKET: 0.101576 0.000227228 -0.00642816 -0.00153817 0.00825145 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 0.1827 0.1138 0.0000 0.0000 0.3487 -8.8702 0.0000 0.0000 0.0000 -8.2250 0.0000 -8.2250 -8.2250 0.0000 BRACKET: 0.0677176 0.000235416 -0.00153817 -5.23107e-07 0.00825145 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.77956e-07 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 0.1827 0.1137 0.0000 0.0000 0.3487 -8.8701 0.0000 0.0000 0.0000 -8.2250 0.0000 -8.2250 -8.2250 0.0000 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 0.1827 0.1137 0.0000 0.0000 0.3487 -8.8701 0.0000 0.0000 0.0000 -8.2251 0.0000 -8.2251 -8.2251 0.0000 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 0.1827 0.1136 0.0000 0.0000 0.3487 -8.8701 0.0000 0.0000 0.0000 -8.2251 0.0000 -8.2251 -8.2251 0.0000 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 0.1826 0.1135 0.0000 0.0000 0.3487 -8.8700 0.0000 0.0000 0.0000 -8.2252 0.0000 -8.2252 -8.2252 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 780 0.1825 0.1132 0.0000 0.0000 0.3487 -8.8698 0.0000 0.0000 0.0000 -8.2253 0.0000 -8.2253 -8.2253 0.0000 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 0.1823 0.1127 0.0000 0.0000 0.3488 -8.8693 0.0000 0.0000 0.0000 -8.2255 0.0000 -8.2255 -8.2255 0.0000 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 0.1821 0.1119 0.0000 0.0000 0.3489 -8.8685 0.0000 0.0000 0.0000 -8.2256 0.0000 -8.2256 -8.2256 0.0000 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 0.1819 0.1109 0.0000 0.0000 0.3491 -8.8668 0.0000 0.0000 0.0000 -8.2248 0.0000 -8.2248 -8.2248 0.0000 BRACKET: 0.221458 0.000770941 -0.0041292 0.00053666 0.00991848 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 0.1821 0.1120 0.0000 0.0000 0.3489 -8.8686 0.0000 0.0000 0.0000 -8.2256 0.0000 -8.2256 -8.2256 0.0000 BRACKET: 0.0738194 0.000134972 -0.0041292 -5.11742e-07 0.00053666 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.02017e-06 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 0.1821 0.1119 0.0000 0.0000 0.3489 -8.8686 0.0000 0.0000 0.0000 -8.2256 0.0000 -8.2256 -8.2256 0.0000 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 0.1821 0.1119 0.0000 0.0000 0.3489 -8.8685 0.0000 0.0000 0.0000 -8.2257 0.0000 -8.2257 -8.2257 0.0000 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 0.1821 0.1118 0.0000 0.0000 0.3489 -8.8685 0.0000 0.0000 0.0000 -8.2257 0.0000 -8.2257 -8.2257 0.0000 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 0.1822 0.1116 0.0000 0.0000 0.3488 -8.8684 0.0000 0.0000 0.0000 -8.2258 0.0000 -8.2258 -8.2258 0.0000 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 0.1823 0.1112 0.0000 0.0000 0.3488 -8.8682 0.0000 0.0000 0.0000 -8.2259 0.0000 -8.2259 -8.2259 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 790 0.1826 0.1105 0.0000 0.0000 0.3487 -8.8679 0.0000 0.0000 0.0000 -8.2260 0.0000 -8.2260 -8.2260 0.0000 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 0.1833 0.1094 0.0000 0.0000 0.3486 -8.8673 0.0000 0.0000 0.0000 -8.2259 0.0000 -8.2259 -8.2259 0.0000 BRACKET: 0.0993214 0.000144726 -0.00631569 -0.00242666 0.00536116 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 0.1828 0.1102 0.0000 0.0000 0.3487 -8.8677 0.0000 0.0000 0.0000 -8.2261 0.0000 -8.2261 -8.2261 0.0000 BRACKET: 0.0662143 0.000122129 -0.00242666 -7.3504e-07 0.00536116 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.52383e-07 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 0.1827 0.1102 0.0000 0.0000 0.3487 -8.8677 0.0000 0.0000 0.0000 -8.2261 0.0000 -8.2261 -8.2261 0.0000 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 0.1827 0.1101 0.0000 0.0000 0.3487 -8.8676 0.0000 0.0000 0.0000 -8.2261 0.0000 -8.2261 -8.2261 0.0000 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 0.1826 0.1101 0.0000 0.0000 0.3487 -8.8676 0.0000 0.0000 0.0000 -8.2261 0.0000 -8.2261 -8.2261 0.0000 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 0.1824 0.1101 0.0000 0.0000 0.3487 -8.8674 0.0000 0.0000 0.0000 -8.2262 0.0000 -8.2262 -8.2262 0.0000 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 0.1820 0.1101 0.0000 0.0000 0.3487 -8.8671 0.0000 0.0000 0.0000 -8.2263 0.0000 -8.2263 -8.2263 0.0000 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 0.1813 0.1101 0.0000 0.0000 0.3487 -8.8665 0.0000 0.0000 0.0000 -8.2263 0.0000 -8.2263 -8.2263 0.0000 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 0.1801 0.1105 0.0000 0.0000 0.3487 -8.8653 0.0000 0.0000 0.0000 -8.2260 0.0000 -8.2260 -8.2260 0.0000 BRACKET: 0.113181 0.000314014 -0.00362973 0.000265348 0.00805874 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 800 0.1814 0.1101 0.0000 0.0000 0.3487 -8.8666 0.0000 0.0000 0.0000 -8.2263 0.0000 -8.2263 -8.2263 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 BRACKET: 0.0377269 6.37332e-05 -0.00362973 -0.000124206 0.000265348 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 0.1814 0.1101 0.0000 0.0000 0.3487 -8.8666 0.0000 0.0000 0.0000 -8.2263 0.0000 -8.2263 -8.2263 0.0000 BRACKET: 0.00377269 3.40944e-07 -0.000124206 -5.80749e-10 0.000265348 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.39735e-07 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 0.1813 0.1101 0.0000 0.0000 0.3487 -8.8665 0.0000 0.0000 0.0000 -8.2264 0.0000 -8.2264 -8.2264 0.0000 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 0.1812 0.1101 0.0000 0.0000 0.3487 -8.8665 0.0000 0.0000 0.0000 -8.2264 0.0000 -8.2264 -8.2264 0.0000 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 0.1811 0.1102 0.0000 0.0000 0.3488 -8.8664 0.0000 0.0000 0.0000 -8.2264 0.0000 -8.2264 -8.2264 0.0000 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 0.1808 0.1102 0.0000 0.0000 0.3488 -8.8663 0.0000 0.0000 0.0000 -8.2265 0.0000 -8.2265 -8.2265 0.0000 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 0.1803 0.1103 0.0000 0.0000 0.3489 -8.8661 0.0000 0.0000 0.0000 -8.2266 0.0000 -8.2266 -8.2266 0.0000 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 0.1792 0.1106 0.0000 0.0000 0.3491 -8.8656 0.0000 0.0000 0.0000 -8.2267 0.0000 -8.2267 -8.2267 0.0000 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 0.1771 0.1114 0.0000 0.0000 0.3494 -8.8646 0.0000 0.0000 0.0000 -8.2266 0.0000 -8.2266 -8.2266 0.0000 BRACKET: 0.103132 0.000129877 -0.00531763 -0.00223842 0.00391891 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 0.1784 0.1109 0.0000 0.0000 0.3492 -8.8652 0.0000 0.0000 0.0000 -8.2267 0.0000 -8.2267 -8.2267 0.0000 BRACKET: 0.0687548 8.575e-05 -0.00223842 6.8344e-08 0.00391891 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.27097e-07 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 810 0.1784 0.1108 0.0000 0.0000 0.3492 -8.8652 0.0000 0.0000 0.0000 -8.2267 0.0000 -8.2267 -8.2267 0.0000 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 0.1784 0.1108 0.0000 0.0000 0.3492 -8.8651 0.0000 0.0000 0.0000 -8.2268 0.0000 -8.2268 -8.2268 0.0000 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 0.1783 0.1107 0.0000 0.0000 0.3492 -8.8650 0.0000 0.0000 0.0000 -8.2268 0.0000 -8.2268 -8.2268 0.0000 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 0.1782 0.1105 0.0000 0.0000 0.3493 -8.8649 0.0000 0.0000 0.0000 -8.2268 0.0000 -8.2268 -8.2268 0.0000 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 0.1781 0.1102 0.0000 0.0000 0.3494 -8.8646 0.0000 0.0000 0.0000 -8.2269 0.0000 -8.2269 -8.2269 0.0000 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 0.1777 0.1096 0.0000 0.0000 0.3495 -8.8639 0.0000 0.0000 0.0000 -8.2270 0.0000 -8.2270 -8.2270 0.0000 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 0.1772 0.1087 0.0000 0.0000 0.3499 -8.8626 0.0000 0.0000 0.0000 -8.2268 0.0000 -8.2268 -8.2268 0.0000 BRACKET: 0.116406 0.000207845 -0.0032858 -0.000302634 0.00565793 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 0.1777 0.1095 0.0000 0.0000 0.3496 -8.8638 0.0000 0.0000 0.0000 -8.2270 0.0000 -8.2270 -8.2270 0.0000 BRACKET: 0.0776041 0.000207879 -0.000302634 0.000293763 0.00565793 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 0.1777 0.1096 0.0000 0.0000 0.3496 -8.8638 0.0000 0.0000 0.0000 -8.2270 0.0000 -8.2270 -8.2270 0.0000 BRACKET: 0.00776041 5.95849e-07 -0.000302634 3.32178e-09 0.000293763 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.84731e-07 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 0.1777 0.1095 0.0000 0.0000 0.3496 -8.8638 0.0000 0.0000 0.0000 -8.2270 0.0000 -8.2270 -8.2270 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 820 0.1777 0.1095 0.0000 0.0000 0.3496 -8.8637 0.0000 0.0000 0.0000 -8.2270 0.0000 -8.2270 -8.2270 0.0000 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 0.1776 0.1094 0.0000 0.0000 0.3496 -8.8636 0.0000 0.0000 0.0000 -8.2270 0.0000 -8.2270 -8.2270 0.0000 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 0.1775 0.1092 0.0000 0.0000 0.3496 -8.8634 0.0000 0.0000 0.0000 -8.2271 0.0000 -8.2271 -8.2271 0.0000 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 0.1773 0.1089 0.0000 0.0000 0.3497 -8.8630 0.0000 0.0000 0.0000 -8.2271 0.0000 -8.2271 -8.2271 0.0000 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 0.1769 0.1082 0.0000 0.0000 0.3498 -8.8621 0.0000 0.0000 0.0000 -8.2272 0.0000 -8.2272 -8.2272 0.0000 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 0.1762 0.1073 0.0000 0.0000 0.3499 -8.8603 0.0000 0.0000 0.0000 -8.2268 0.0000 -8.2268 -8.2268 0.0000 BRACKET: 0.115315 0.000336745 -0.00243688 0.000972371 0.00778759 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 0.1770 0.1084 0.0000 0.0000 0.3497 -8.8623 0.0000 0.0000 0.0000 -8.2272 0.0000 -8.2272 -8.2272 0.0000 BRACKET: 0.0384383 3.34737e-05 -0.00243688 6.20452e-08 0.000972371 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.76183e-07 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 0.1770 0.1084 0.0000 0.0000 0.3497 -8.8623 0.0000 0.0000 0.0000 -8.2272 0.0000 -8.2272 -8.2272 0.0000 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 0.1769 0.1084 0.0000 0.0000 0.3498 -8.8622 0.0000 0.0000 0.0000 -8.2272 0.0000 -8.2272 -8.2272 0.0000 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 0.1768 0.1083 0.0000 0.0000 0.3498 -8.8622 0.0000 0.0000 0.0000 -8.2272 0.0000 -8.2272 -8.2272 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 830 0.1766 0.1082 0.0000 0.0000 0.3499 -8.8620 0.0000 0.0000 0.0000 -8.2273 0.0000 -8.2273 -8.2273 0.0000 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 0.1763 0.1081 0.0000 0.0000 0.3500 -8.8617 0.0000 0.0000 0.0000 -8.2274 0.0000 -8.2274 -8.2274 0.0000 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 0.1756 0.1078 0.0000 0.0000 0.3503 -8.8611 0.0000 0.0000 0.0000 -8.2274 0.0000 -8.2274 -8.2274 0.0000 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 0.1743 0.1075 0.0000 0.0000 0.3508 -8.8599 0.0000 0.0000 0.0000 -8.2273 0.0000 -8.2273 -8.2273 0.0000 BRACKET: 0.112493 0.000132834 -0.00324963 -0.000738586 0.00428037 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 0.1754 0.1078 0.0000 0.0000 0.3503 -8.8609 0.0000 0.0000 0.0000 -8.2274 0.0000 -8.2274 -8.2274 0.0000 BRACKET: 0.0749956 0.000136908 -0.000738586 1.56159e-07 0.00428037 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.46077e-07 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 0.1753 0.1078 0.0000 0.0000 0.3504 -8.8609 0.0000 0.0000 0.0000 -8.2274 0.0000 -8.2274 -8.2274 0.0000 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 0.1753 0.1077 0.0000 0.0000 0.3504 -8.8609 0.0000 0.0000 0.0000 -8.2275 0.0000 -8.2275 -8.2275 0.0000 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 0.1752 0.1077 0.0000 0.0000 0.3505 -8.8608 0.0000 0.0000 0.0000 -8.2275 0.0000 -8.2275 -8.2275 0.0000 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 0.1750 0.1076 0.0000 0.0000 0.3506 -8.8607 0.0000 0.0000 0.0000 -8.2275 0.0000 -8.2275 -8.2275 0.0000 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 0.1745 0.1075 0.0000 0.0000 0.3508 -8.8604 0.0000 0.0000 0.0000 -8.2276 0.0000 -8.2276 -8.2276 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 840 0.1737 0.1073 0.0000 0.0000 0.3512 -8.8599 0.0000 0.0000 0.0000 -8.2276 0.0000 -8.2276 -8.2276 0.0000 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 0.1722 0.1071 0.0000 0.0000 0.3521 -8.8588 0.0000 0.0000 0.0000 -8.2274 0.0000 -8.2274 -8.2274 0.0000 BRACKET: 0.12345 0.000175485 -0.00226254 -6.4854e-05 0.00432907 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 0.1736 0.1073 0.0000 0.0000 0.3513 -8.8598 0.0000 0.0000 0.0000 -8.2276 0.0000 -8.2276 -8.2276 0.0000 BRACKET: 0.04938 4.78843e-05 -0.00226254 -6.4854e-05 0.000374622 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 0.1737 0.1073 0.0000 0.0000 0.3512 -8.8599 0.0000 0.0000 0.0000 -8.2276 0.0000 -8.2276 -8.2276 0.0000 BRACKET: 0.00822999 1.31409e-06 -6.4854e-05 7.59208e-10 0.000374622 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.19478e-07 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 0.1737 0.1073 0.0000 0.0000 0.3512 -8.8598 0.0000 0.0000 0.0000 -8.2276 0.0000 -8.2276 -8.2276 0.0000 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 0.1736 0.1073 0.0000 0.0000 0.3512 -8.8598 0.0000 0.0000 0.0000 -8.2276 0.0000 -8.2276 -8.2276 0.0000 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 0.1735 0.1073 0.0000 0.0000 0.3512 -8.8597 0.0000 0.0000 0.0000 -8.2276 0.0000 -8.2276 -8.2276 0.0000 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 0.1733 0.1074 0.0000 0.0000 0.3512 -8.8596 0.0000 0.0000 0.0000 -8.2277 0.0000 -8.2277 -8.2277 0.0000 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 0.1728 0.1075 0.0000 0.0000 0.3513 -8.8593 0.0000 0.0000 0.0000 -8.2277 0.0000 -8.2277 -8.2277 0.0000 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 0.1720 0.1077 0.0000 0.0000 0.3513 -8.8587 0.0000 0.0000 0.0000 -8.2277 0.0000 -8.2277 -8.2277 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 850 0.1704 0.1083 0.0000 0.0000 0.3514 -8.8576 0.0000 0.0000 0.0000 -8.2275 0.0000 -8.2275 -8.2275 0.0000 BRACKET: 0.137702 0.000217098 -0.00134168 0.00051152 0.00421831 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 0.1722 0.1076 0.0000 0.0000 0.3513 -8.8589 0.0000 0.0000 0.0000 -8.2277 0.0000 -8.2277 -8.2277 0.0000 BRACKET: 0.0459007 2.22932e-05 -0.00134168 -6.26946e-09 0.00051152 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.07775e-07 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 0.1722 0.1076 0.0000 0.0000 0.3513 -8.8589 0.0000 0.0000 0.0000 -8.2277 0.0000 -8.2277 -8.2277 0.0000 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 0.1722 0.1076 0.0000 0.0000 0.3513 -8.8589 0.0000 0.0000 0.0000 -8.2278 0.0000 -8.2278 -8.2278 0.0000 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 0.1722 0.1075 0.0000 0.0000 0.3514 -8.8589 0.0000 0.0000 0.0000 -8.2278 0.0000 -8.2278 -8.2278 0.0000 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 0.1722 0.1074 0.0000 0.0000 0.3515 -8.8588 0.0000 0.0000 0.0000 -8.2278 0.0000 -8.2278 -8.2278 0.0000 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 0.1721 0.1072 0.0000 0.0000 0.3516 -8.8587 0.0000 0.0000 0.0000 -8.2278 0.0000 -8.2278 -8.2278 0.0000 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 0.1720 0.1067 0.0000 0.0000 0.3519 -8.8586 0.0000 0.0000 0.0000 -8.2279 0.0000 -8.2279 -8.2279 0.0000 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 0.1719 0.1060 0.0000 0.0000 0.3525 -8.8583 0.0000 0.0000 0.0000 -8.2278 0.0000 -8.2278 -8.2278 0.0000 BRACKET: 0.15764 4.55503e-05 -0.00127051 -0.00046319 0.00115168 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 0.1720 0.1065 0.0000 0.0000 0.3521 -8.8585 0.0000 0.0000 0.0000 -8.2279 0.0000 -8.2279 -8.2279 0.0000 BRACKET: 0.105093 4.31568e-05 -0.00046319 -1.81894e-08 0.00115168 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.98822e-07 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 860 0.1720 0.1065 0.0000 0.0000 0.3521 -8.8585 0.0000 0.0000 0.0000 -8.2279 0.0000 -8.2279 -8.2279 0.0000 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 0.1720 0.1065 0.0000 0.0000 0.3521 -8.8585 0.0000 0.0000 0.0000 -8.2279 0.0000 -8.2279 -8.2279 0.0000 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 0.1720 0.1064 0.0000 0.0000 0.3522 -8.8585 0.0000 0.0000 0.0000 -8.2279 0.0000 -8.2279 -8.2279 0.0000 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 0.1720 0.1063 0.0000 0.0000 0.3522 -8.8584 0.0000 0.0000 0.0000 -8.2279 0.0000 -8.2279 -8.2279 0.0000 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 0.1720 0.1061 0.0000 0.0000 0.3523 -8.8583 0.0000 0.0000 0.0000 -8.2280 0.0000 -8.2280 -8.2280 0.0000 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 0.1720 0.1056 0.0000 0.0000 0.3525 -8.8582 0.0000 0.0000 0.0000 -8.2280 0.0000 -8.2280 -8.2280 0.0000 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 0.1721 0.1048 0.0000 0.0000 0.3529 -8.8579 0.0000 0.0000 0.0000 -8.2281 0.0000 -8.2281 -8.2281 0.0000 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 0.1723 0.1034 0.0000 0.0000 0.3537 -8.8572 0.0000 0.0000 0.0000 -8.2278 0.0000 -8.2278 -8.2278 0.0000 BRACKET: 0.295685 0.000244513 -0.000912957 0.000163177 0.0023183 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 0.1721 0.1049 0.0000 0.0000 0.3528 -8.8579 0.0000 0.0000 0.0000 -8.2281 0.0000 -8.2281 -8.2281 0.0000 BRACKET: 0.0985616 3.8176e-05 -0.000912957 -3.56534e-08 0.000163177 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.22833e-07 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 0.1720 0.1050 0.0000 0.0000 0.3528 -8.8579 0.0000 0.0000 0.0000 -8.2281 0.0000 -8.2281 -8.2281 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 870 0.1720 0.1050 0.0000 0.0000 0.3529 -8.8579 0.0000 0.0000 0.0000 -8.2281 0.0000 -8.2281 -8.2281 0.0000 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 0.1719 0.1050 0.0000 0.0000 0.3529 -8.8579 0.0000 0.0000 0.0000 -8.2281 0.0000 -8.2281 -8.2281 0.0000 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 0.1718 0.1051 0.0000 0.0000 0.3529 -8.8579 0.0000 0.0000 0.0000 -8.2281 0.0000 -8.2281 -8.2281 0.0000 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 0.1714 0.1053 0.0000 0.0000 0.3530 -8.8578 0.0000 0.0000 0.0000 -8.2282 0.0000 -8.2282 -8.2282 0.0000 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 0.1708 0.1056 0.0000 0.0000 0.3532 -8.8578 0.0000 0.0000 0.0000 -8.2282 0.0000 -8.2282 -8.2282 0.0000 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 0.1697 0.1064 0.0000 0.0000 0.3535 -8.8577 0.0000 0.0000 0.0000 -8.2281 0.0000 -8.2281 -8.2281 0.0000 BRACKET: 0.120169 7.31737e-05 -0.00184842 -0.000467895 0.00229511 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 0.1706 0.1057 0.0000 0.0000 0.3532 -8.8578 0.0000 0.0000 0.0000 -8.2282 0.0000 -8.2282 -8.2282 0.0000 BRACKET: 0.0801129 7.63489e-05 -0.000467895 -1.11378e-07 0.00229511 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.41005e-07 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 0.1706 0.1057 0.0000 0.0000 0.3532 -8.8578 0.0000 0.0000 0.0000 -8.2282 0.0000 -8.2282 -8.2282 0.0000 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 0.1706 0.1058 0.0000 0.0000 0.3532 -8.8578 0.0000 0.0000 0.0000 -8.2282 0.0000 -8.2282 -8.2282 0.0000 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 0.1705 0.1058 0.0000 0.0000 0.3532 -8.8578 0.0000 0.0000 0.0000 -8.2282 0.0000 -8.2282 -8.2282 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 880 0.1705 0.1059 0.0000 0.0000 0.3533 -8.8579 0.0000 0.0000 0.0000 -8.2283 0.0000 -8.2283 -8.2283 0.0000 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 0.1703 0.1061 0.0000 0.0000 0.3533 -8.8580 0.0000 0.0000 0.0000 -8.2283 0.0000 -8.2283 -8.2283 0.0000 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 0.1701 0.1064 0.0000 0.0000 0.3535 -8.8583 0.0000 0.0000 0.0000 -8.2284 0.0000 -8.2284 -8.2284 0.0000 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 0.1696 0.1073 0.0000 0.0000 0.3537 -8.8589 0.0000 0.0000 0.0000 -8.2283 0.0000 -8.2283 -8.2283 0.0000 BRACKET: 0.11712 8.72134e-05 -0.00190195 -0.000393011 0.00262758 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 0.1700 0.1065 0.0000 0.0000 0.3535 -8.8584 0.0000 0.0000 0.0000 -8.2284 0.0000 -8.2284 -8.2284 0.0000 BRACKET: 0.0780802 8.92108e-05 -0.000393011 -1.28825e-07 0.00262758 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.69377e-07 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 0.1700 0.1065 0.0000 0.0000 0.3535 -8.8584 0.0000 0.0000 0.0000 -8.2284 0.0000 -8.2284 -8.2284 0.0000 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 0.1700 0.1065 0.0000 0.0000 0.3535 -8.8584 0.0000 0.0000 0.0000 -8.2284 0.0000 -8.2284 -8.2284 0.0000 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 0.1700 0.1065 0.0000 0.0000 0.3535 -8.8585 0.0000 0.0000 0.0000 -8.2284 0.0000 -8.2284 -8.2284 0.0000 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 0.1701 0.1065 0.0000 0.0000 0.3536 -8.8586 0.0000 0.0000 0.0000 -8.2284 0.0000 -8.2284 -8.2284 0.0000 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 0.1701 0.1065 0.0000 0.0000 0.3537 -8.8588 0.0000 0.0000 0.0000 -8.2285 0.0000 -8.2285 -8.2285 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 890 0.1703 0.1065 0.0000 0.0000 0.3538 -8.8591 0.0000 0.0000 0.0000 -8.2285 0.0000 -8.2285 -8.2285 0.0000 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 0.1706 0.1066 0.0000 0.0000 0.3541 -8.8598 0.0000 0.0000 0.0000 -8.2285 0.0000 -8.2285 -8.2285 0.0000 BRACKET: 0.109911 6.21054e-05 -0.00236153 -0.00102866 0.00163929 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 0.1704 0.1065 0.0000 0.0000 0.3539 -8.8594 0.0000 0.0000 0.0000 -8.2286 0.0000 -8.2286 -8.2286 0.0000 BRACKET: 0.0732742 3.68893e-05 -0.00102866 -1.70855e-07 0.00163929 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.4593e-07 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 0.1704 0.1065 0.0000 0.0000 0.3539 -8.8594 0.0000 0.0000 0.0000 -8.2286 0.0000 -8.2286 -8.2286 0.0000 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 0.1704 0.1065 0.0000 0.0000 0.3539 -8.8594 0.0000 0.0000 0.0000 -8.2286 0.0000 -8.2286 -8.2286 0.0000 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 0.1704 0.1065 0.0000 0.0000 0.3539 -8.8595 0.0000 0.0000 0.0000 -8.2286 0.0000 -8.2286 -8.2286 0.0000 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 0.1704 0.1065 0.0000 0.0000 0.3540 -8.8596 0.0000 0.0000 0.0000 -8.2286 0.0000 -8.2286 -8.2286 0.0000 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 0.1704 0.1066 0.0000 0.0000 0.3541 -8.8597 0.0000 0.0000 0.0000 -8.2287 0.0000 -8.2287 -8.2287 0.0000 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 0.1704 0.1067 0.0000 0.0000 0.3542 -8.8600 0.0000 0.0000 0.0000 -8.2288 0.0000 -8.2288 -8.2288 0.0000 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 0.1704 0.1070 0.0000 0.0000 0.3545 -8.8606 0.0000 0.0000 0.0000 -8.2288 0.0000 -8.2288 -8.2288 0.0000 BRACKET: 0.089223 7.97227e-05 -0.00360694 -0.00175409 0.0019542 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 900 0.1704 0.1068 0.0000 0.0000 0.3543 -8.8603 0.0000 0.0000 0.0000 -8.2288 0.0000 -8.2288 -8.2288 0.0000 BRACKET: 0.059482 3.06165e-05 -0.00175409 -1.88851e-07 0.0019542 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.11174e-07 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 0.1704 0.1067 0.0000 0.0000 0.3543 -8.8603 0.0000 0.0000 0.0000 -8.2289 0.0000 -8.2289 -8.2289 0.0000 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 0.1705 0.1066 0.0000 0.0000 0.3543 -8.8602 0.0000 0.0000 0.0000 -8.2289 0.0000 -8.2289 -8.2289 0.0000 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 0.1706 0.1064 0.0000 0.0000 0.3543 -8.8602 0.0000 0.0000 0.0000 -8.2289 0.0000 -8.2289 -8.2289 0.0000 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 0.1708 0.1063 0.0000 0.0000 0.3542 -8.8600 0.0000 0.0000 0.0000 -8.2287 0.0000 -8.2287 -8.2287 0.0000 BRACKET: 0.06 0.000215136 -0.00361483 0.000881891 0.00987479 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 0.1705 0.1064 0.0000 0.0000 0.3543 -8.8602 0.0000 0.0000 0.0000 -8.2289 0.0000 -8.2289 -8.2289 0.0000 BRACKET: 0.02 2.90587e-05 -0.00361483 8.37513e-09 0.000881891 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.3889e-07 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 0.1706 0.1063 0.0000 0.0000 0.3543 -8.8601 0.0000 0.0000 0.0000 -8.2290 0.0000 -8.2290 -8.2290 0.0000 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 0.1706 0.1062 0.0000 0.0000 0.3543 -8.8601 0.0000 0.0000 0.0000 -8.2290 0.0000 -8.2290 -8.2290 0.0000 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 0.1707 0.1061 0.0000 0.0000 0.3543 -8.8600 0.0000 0.0000 0.0000 -8.2290 0.0000 -8.2290 -8.2290 0.0000 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 0.1708 0.1057 0.0000 0.0000 0.3542 -8.8599 0.0000 0.0000 0.0000 -8.2291 0.0000 -8.2291 -8.2291 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 910 0.1711 0.1052 0.0000 0.0000 0.3542 -8.8595 0.0000 0.0000 0.0000 -8.2291 0.0000 -8.2291 -8.2291 0.0000 BRACKET: 0.0799408 4.43528e-05 -0.00223925 -0.00108969 0.00120911 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 0.1710 0.1055 0.0000 0.0000 0.3542 -8.8597 0.0000 0.0000 0.0000 -8.2291 0.0000 -8.2291 -8.2291 0.0000 BRACKET: 0.0532939 1.69474e-05 -0.00108969 1.83873e-08 0.00120911 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.47464e-07 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 0.1710 0.1054 0.0000 0.0000 0.3542 -8.8597 0.0000 0.0000 0.0000 -8.2291 0.0000 -8.2291 -8.2291 0.0000 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 0.1710 0.1053 0.0000 0.0000 0.3542 -8.8596 0.0000 0.0000 0.0000 -8.2291 0.0000 -8.2291 -8.2291 0.0000 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 0.1711 0.1052 0.0000 0.0000 0.3542 -8.8596 0.0000 0.0000 0.0000 -8.2291 0.0000 -8.2291 -8.2291 0.0000 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 0.1713 0.1049 0.0000 0.0000 0.3541 -8.8595 0.0000 0.0000 0.0000 -8.2291 0.0000 -8.2291 -8.2291 0.0000 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 0.1716 0.1044 0.0000 0.0000 0.3541 -8.8592 0.0000 0.0000 0.0000 -8.2292 0.0000 -8.2292 -8.2292 0.0000 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 0.1724 0.1034 0.0000 0.0000 0.3540 -8.8587 0.0000 0.0000 0.0000 -8.2290 0.0000 -8.2290 -8.2290 0.0000 BRACKET: 0.128364 0.000156868 -0.00103861 0.000397303 0.00326879 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 0.1715 0.1045 0.0000 0.0000 0.3541 -8.8593 0.0000 0.0000 0.0000 -8.2292 0.0000 -8.2292 -8.2292 0.0000 BRACKET: 0.0427879 1.60716e-05 -0.00103861 6.13636e-09 0.000397303 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.1247e-07 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 0.1715 0.1045 0.0000 0.0000 0.3541 -8.8593 0.0000 0.0000 0.0000 -8.2292 0.0000 -8.2292 -8.2292 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 920 0.1716 0.1045 0.0000 0.0000 0.3541 -8.8593 0.0000 0.0000 0.0000 -8.2292 0.0000 -8.2292 -8.2292 0.0000 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 0.1716 0.1045 0.0000 0.0000 0.3540 -8.8594 0.0000 0.0000 0.0000 -8.2292 0.0000 -8.2292 -8.2292 0.0000 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 0.1718 0.1045 0.0000 0.0000 0.3540 -8.8595 0.0000 0.0000 0.0000 -8.2292 0.0000 -8.2292 -8.2292 0.0000 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 0.1720 0.1045 0.0000 0.0000 0.3539 -8.8596 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 0.1726 0.1045 0.0000 0.0000 0.3537 -8.8600 0.0000 0.0000 0.0000 -8.2292 0.0000 -8.2292 -8.2292 0.0000 BRACKET: 0.113584 5.52622e-05 -0.00117324 -0.000221741 0.00168136 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 0.1721 0.1045 0.0000 0.0000 0.3539 -8.8597 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 BRACKET: 0.0757228 5.62404e-05 -0.000221741 -4.38445e-09 0.00168136 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.81582e-07 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 0.1721 0.1045 0.0000 0.0000 0.3539 -8.8597 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 0.1721 0.1046 0.0000 0.0000 0.3538 -8.8597 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 0.1721 0.1046 0.0000 0.0000 0.3538 -8.8598 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 0.1721 0.1048 0.0000 0.0000 0.3538 -8.8600 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 930 0.1720 0.1052 0.0000 0.0000 0.3537 -8.8603 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 0.1720 0.1059 0.0000 0.0000 0.3535 -8.8608 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 0.1720 0.1076 0.0000 0.0000 0.3531 -8.8620 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 BRACKET: 0.213443 0.000126104 -0.000915014 -1.43297e-05 0.00178668 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 0.1720 0.1061 0.0000 0.0000 0.3535 -8.8609 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 BRACKET: 0.0853774 3.30597e-05 -0.000915014 -1.43297e-05 0.000165792 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 0.1720 0.1060 0.0000 0.0000 0.3535 -8.8608 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 BRACKET: 0.0142296 1.08521e-06 -1.43297e-05 3.68271e-06 0.000165792 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 0.1720 0.1060 0.0000 0.0000 0.3535 -8.8608 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 BRACKET: 0.00142296 8.11082e-09 -1.43297e-05 3.24804e-12 3.68271e-06 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.95633e-07 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 0.1720 0.1060 0.0000 0.0000 0.3535 -8.8609 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 0.1721 0.1060 0.0000 0.0000 0.3534 -8.8609 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 0.1721 0.1061 0.0000 0.0000 0.3534 -8.8610 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 0.1722 0.1062 0.0000 0.0000 0.3533 -8.8612 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 940 0.1724 0.1065 0.0000 0.0000 0.3531 -8.8615 0.0000 0.0000 0.0000 -8.2295 0.0000 -8.2295 -8.2295 0.0000 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 0.1729 0.1072 0.0000 0.0000 0.3526 -8.8622 0.0000 0.0000 0.0000 -8.2295 0.0000 -8.2295 -8.2295 0.0000 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 0.1738 0.1086 0.0000 0.0000 0.3517 -8.8635 0.0000 0.0000 0.0000 -8.2293 0.0000 -8.2293 -8.2293 0.0000 BRACKET: 0.18459 0.000174364 -0.000832013 0.000292393 0.00254147 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 0.1728 0.1070 0.0000 0.0000 0.3527 -8.8620 0.0000 0.0000 0.0000 -8.2295 0.0000 -8.2295 -8.2295 0.0000 BRACKET: 0.0615298 1.89409e-05 -0.000832013 -4.68857e-09 0.000292393 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.05674e-07 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 0.1728 0.1070 0.0000 0.0000 0.3527 -8.8620 0.0000 0.0000 0.0000 -8.2295 0.0000 -8.2295 -8.2295 0.0000 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 0.1728 0.1071 0.0000 0.0000 0.3527 -8.8621 0.0000 0.0000 0.0000 -8.2295 0.0000 -8.2295 -8.2295 0.0000 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 0.1729 0.1071 0.0000 0.0000 0.3527 -8.8621 0.0000 0.0000 0.0000 -8.2295 0.0000 -8.2295 -8.2295 0.0000 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 0.1730 0.1072 0.0000 0.0000 0.3526 -8.8623 0.0000 0.0000 0.0000 -8.2295 0.0000 -8.2295 -8.2295 0.0000 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 0.1732 0.1074 0.0000 0.0000 0.3524 -8.8626 0.0000 0.0000 0.0000 -8.2296 0.0000 -8.2296 -8.2296 0.0000 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 0.1738 0.1078 0.0000 0.0000 0.3521 -8.8632 0.0000 0.0000 0.0000 -8.2296 0.0000 -8.2296 -8.2296 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 950 0.1749 0.1087 0.0000 0.0000 0.3514 -8.8643 0.0000 0.0000 0.0000 -8.2294 0.0000 -8.2294 -8.2294 0.0000 BRACKET: 0.170279 0.000219659 -0.000726261 0.000604314 0.00326575 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 0.1735 0.1076 0.0000 0.0000 0.3522 -8.8629 0.0000 0.0000 0.0000 -8.2296 0.0000 -8.2296 -8.2296 0.0000 BRACKET: 0.0567596 1.12503e-05 -0.000726261 -4.45959e-09 0.000604314 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.20567e-07 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 0.1736 0.1076 0.0000 0.0000 0.3522 -8.8629 0.0000 0.0000 0.0000 -8.2296 0.0000 -8.2296 -8.2296 0.0000 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 0.1736 0.1076 0.0000 0.0000 0.3522 -8.8630 0.0000 0.0000 0.0000 -8.2296 0.0000 -8.2296 -8.2296 0.0000 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 0.1737 0.1077 0.0000 0.0000 0.3521 -8.8631 0.0000 0.0000 0.0000 -8.2296 0.0000 -8.2296 -8.2296 0.0000 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 0.1739 0.1078 0.0000 0.0000 0.3520 -8.8633 0.0000 0.0000 0.0000 -8.2296 0.0000 -8.2296 -8.2296 0.0000 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 0.1742 0.1080 0.0000 0.0000 0.3519 -8.8637 0.0000 0.0000 0.0000 -8.2297 0.0000 -8.2297 -8.2297 0.0000 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 0.1749 0.1085 0.0000 0.0000 0.3515 -8.8646 0.0000 0.0000 0.0000 -8.2297 0.0000 -8.2297 -8.2297 0.0000 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 0.1763 0.1096 0.0000 0.0000 0.3508 -8.8663 0.0000 0.0000 0.0000 -8.2295 0.0000 -8.2295 -8.2295 0.0000 BRACKET: 0.156463 0.000144268 -0.00100947 0.000186781 0.00257944 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 0.1748 0.1084 0.0000 0.0000 0.3516 -8.8645 0.0000 0.0000 0.0000 -8.2297 0.0000 -8.2297 -8.2297 0.0000 BRACKET: 0.0521543 2.2214e-05 -0.00100947 -2.07343e-09 0.000186781 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.22024e-07 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 960 0.1748 0.1085 0.0000 0.0000 0.3515 -8.8645 0.0000 0.0000 0.0000 -8.2297 0.0000 -8.2297 -8.2297 0.0000 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 0.1749 0.1085 0.0000 0.0000 0.3515 -8.8646 0.0000 0.0000 0.0000 -8.2297 0.0000 -8.2297 -8.2297 0.0000 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 0.1750 0.1085 0.0000 0.0000 0.3515 -8.8647 0.0000 0.0000 0.0000 -8.2297 0.0000 -8.2297 -8.2297 0.0000 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 0.1753 0.1086 0.0000 0.0000 0.3514 -8.8650 0.0000 0.0000 0.0000 -8.2297 0.0000 -8.2297 -8.2297 0.0000 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 0.1758 0.1088 0.0000 0.0000 0.3512 -8.8655 0.0000 0.0000 0.0000 -8.2298 0.0000 -8.2298 -8.2298 0.0000 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 0.1768 0.1091 0.0000 0.0000 0.3508 -8.8666 0.0000 0.0000 0.0000 -8.2299 0.0000 -8.2299 -8.2299 0.0000 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 0.1789 0.1099 0.0000 0.0000 0.3501 -8.8687 0.0000 0.0000 0.0000 -8.2298 0.0000 -8.2298 -8.2298 0.0000 BRACKET: 0.125927 6.06862e-05 -0.00203725 -0.000854237 0.00151189 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 0.1776 0.1094 0.0000 0.0000 0.3506 -8.8674 0.0000 0.0000 0.0000 -8.2299 0.0000 -8.2299 -8.2299 0.0000 BRACKET: 0.0839514 4.055e-05 -0.000854237 -8.55207e-09 0.00151189 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.29791e-07 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 0.1776 0.1094 0.0000 0.0000 0.3506 -8.8675 0.0000 0.0000 0.0000 -8.2299 0.0000 -8.2299 -8.2299 0.0000 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 0.1777 0.1095 0.0000 0.0000 0.3505 -8.8675 0.0000 0.0000 0.0000 -8.2299 0.0000 -8.2299 -8.2299 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 970 0.1778 0.1095 0.0000 0.0000 0.3505 -8.8677 0.0000 0.0000 0.0000 -8.2299 0.0000 -8.2299 -8.2299 0.0000 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 0.1780 0.1097 0.0000 0.0000 0.3505 -8.8680 0.0000 0.0000 0.0000 -8.2299 0.0000 -8.2299 -8.2299 0.0000 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 0.1784 0.1099 0.0000 0.0000 0.3504 -8.8687 0.0000 0.0000 0.0000 -8.2300 0.0000 -8.2300 -8.2300 0.0000 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 0.1792 0.1105 0.0000 0.0000 0.3502 -8.8699 0.0000 0.0000 0.0000 -8.2300 0.0000 -8.2300 -8.2300 0.0000 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 0.1809 0.1117 0.0000 0.0000 0.3498 -8.8725 0.0000 0.0000 0.0000 -8.2300 0.0000 -8.2300 -8.2300 0.0000 BRACKET: 0.124194 5.62311e-05 -0.00200494 -0.000711601 0.00187625 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 0.1797 0.1108 0.0000 0.0000 0.3501 -8.8706 0.0000 0.0000 0.0000 -8.2300 0.0000 -8.2300 -8.2300 0.0000 BRACKET: 0.0827962 5.63056e-05 -0.000711601 -8.54203e-08 0.00187625 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.84214e-07 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 0.1797 0.1109 0.0000 0.0000 0.3501 -8.8707 0.0000 0.0000 0.0000 -8.2301 0.0000 -8.2301 -8.2301 0.0000 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 0.1797 0.1109 0.0000 0.0000 0.3501 -8.8708 0.0000 0.0000 0.0000 -8.2301 0.0000 -8.2301 -8.2301 0.0000 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 0.1798 0.1110 0.0000 0.0000 0.3500 -8.8709 0.0000 0.0000 0.0000 -8.2301 0.0000 -8.2301 -8.2301 0.0000 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 0.1799 0.1112 0.0000 0.0000 0.3500 -8.8712 0.0000 0.0000 0.0000 -8.2301 0.0000 -8.2301 -8.2301 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 980 0.1801 0.1116 0.0000 0.0000 0.3498 -8.8717 0.0000 0.0000 0.0000 -8.2302 0.0000 -8.2302 -8.2302 0.0000 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 0.1805 0.1125 0.0000 0.0000 0.3495 -8.8728 0.0000 0.0000 0.0000 -8.2302 0.0000 -8.2302 -8.2302 0.0000 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 0.1814 0.1144 0.0000 0.0000 0.3490 -8.8749 0.0000 0.0000 0.0000 -8.2301 0.0000 -8.2301 -8.2301 0.0000 BRACKET: 0.112065 7.81954e-05 -0.00221392 -0.000584409 0.00267862 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 0.1807 0.1128 0.0000 0.0000 0.3494 -8.8731 0.0000 0.0000 0.0000 -8.2302 0.0000 -8.2302 -8.2302 0.0000 BRACKET: 0.0747101 8.21081e-05 -0.000584409 -2.3584e-07 0.00267862 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.48192e-07 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 0.1807 0.1128 0.0000 0.0000 0.3494 -8.8732 0.0000 0.0000 0.0000 -8.2302 0.0000 -8.2302 -8.2302 0.0000 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 0.1808 0.1128 0.0000 0.0000 0.3494 -8.8733 0.0000 0.0000 0.0000 -8.2302 0.0000 -8.2302 -8.2302 0.0000 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 0.1810 0.1128 0.0000 0.0000 0.3494 -8.8734 0.0000 0.0000 0.0000 -8.2302 0.0000 -8.2302 -8.2302 0.0000 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 0.1813 0.1128 0.0000 0.0000 0.3493 -8.8737 0.0000 0.0000 0.0000 -8.2303 0.0000 -8.2303 -8.2303 0.0000 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 0.1819 0.1128 0.0000 0.0000 0.3492 -8.8742 0.0000 0.0000 0.0000 -8.2303 0.0000 -8.2303 -8.2303 0.0000 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 0.1832 0.1128 0.0000 0.0000 0.3490 -8.8753 0.0000 0.0000 0.0000 -8.2304 0.0000 -8.2304 -8.2304 0.0000 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 TOTAL2 TOTAL3 TEMPAVG ENERGY: 990 0.1857 0.1128 0.0000 0.0000 0.3486 -8.8776 0.0000 0.0000 0.0000 -8.2305 0.0000 -8.2305 -8.2305 0.0000 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 0.1911 0.1129 0.0000 0.0000 0.3477 -8.8820 0.0000 0.0000 0.0000 -8.2303 0.0000 -8.2303 -8.2303 0.0000 BRACKET: 0.23063 0.00022613 -0.00183301 -0.000182376 0.00312544 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 0.1863 0.1128 0.0000 0.0000 0.3485 -8.8780 0.0000 0.0000 0.0000 -8.2305 0.0000 -8.2305 -8.2305 0.0000 BRACKET: 0.153754 0.000226394 -0.000182376 0.000147989 0.00312544 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 0.1860 0.1128 0.0000 0.0000 0.3485 -8.8778 0.0000 0.0000 0.0000 -8.2305 0.0000 -8.2305 -8.2305 0.0000 BRACKET: 0.0153754 7.74052e-07 -0.000182376 -4.12378e-09 0.000147989 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.08785e-07 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 0.1860 0.1128 0.0000 0.0000 0.3485 -8.8778 0.0000 0.0000 0.0000 -8.2305 0.0000 -8.2305 -8.2305 0.0000 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 0.1861 0.1128 0.0000 0.0000 0.3485 -8.8779 0.0000 0.0000 0.0000 -8.2305 0.0000 -8.2305 -8.2305 0.0000 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 0.1861 0.1128 0.0000 0.0000 0.3485 -8.8780 0.0000 0.0000 0.0000 -8.2305 0.0000 -8.2305 -8.2305 0.0000 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 0.1863 0.1128 0.0000 0.0000 0.3485 -8.8782 0.0000 0.0000 0.0000 -8.2306 0.0000 -8.2306 -8.2306 0.0000 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 0.1865 0.1129 0.0000 0.0000 0.3485 -8.8785 0.0000 0.0000 0.0000 -8.2306 0.0000 -8.2306 -8.2306 0.0000 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 0.1871 0.1131 0.0000 0.0000 0.3484 -8.8793 0.0000 0.0000 0.0000 -8.2307 0.0000 -8.2307 -8.2307 0.0000 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 0.1871 0.1131 0.0000 0.0000 0.3484 -8.8793 0.0000 0.0000 0.0000 -8.2307 0.0000 -8.2307 -8.2307 0.0000 REINITIALIZING VELOCITIES AT STEP 1000 TO 310 KELVIN. TCL: Running for 40000 steps Info: Initial time: 1 CPUs 7.67183e-05 s/step 8.87944e-06 days/ns 7604 kB memory PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 PRESSAVG: 1200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1200 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 7.65204e-05 s/step 8.85653e-06 days/ns 7604 kB memory ENERGY: 1200 6.3430 13.0041 0.0000 0.0000 0.5149 -9.7850 0.0000 0.0000 23.8404 33.9173 319.9210 34.4669 32.6733 304.3703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES Info: Initial time: 1 CPUs 0.00083725 s/step 9.69039e-05 days/ns 7604 kB memory Info: Benchmark time: 1 CPUs 7.56812e-05 s/step 8.7594e-06 days/ns 7604 kB memory Info: Benchmark time: 1 CPUs 7.60102e-05 s/step 8.79748e-06 days/ns 7604 kB memory PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 PRESSAVG: 1600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 7.56693e-05 s/step 8.75802e-06 days/ns 7604 kB memory ENERGY: 1600 7.5478 20.1851 0.0000 0.0000 0.2001 -8.5872 0.0000 0.0000 23.5394 42.8851 315.8813 42.2869 44.8282 314.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 PRESSAVG: 2000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2000 0 0 0 0 0 0 0 0 0 ENERGY: 2000 4.8701 18.1791 0.0000 0.0000 0.3404 -9.4104 0.0000 0.0000 30.0940 44.0732 403.8396 43.7986 44.9398 316.5187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES 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 7.0821 15.3938 0.0000 0.0000 0.6004 -9.2424 0.0000 0.0000 19.1948 33.0287 257.5806 33.6087 31.5888 304.6970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES 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 4.7855 10.3047 0.0000 0.0000 0.0917 -8.3604 0.0000 0.0000 26.7798 33.6013 359.3654 32.7739 36.2789 318.0253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES 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 6.8377 17.1258 0.0000 0.0000 0.2244 -10.1432 0.0000 0.0000 20.5817 34.6264 276.1918 34.6702 34.9492 308.0302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES 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 6.2943 14.1203 0.0000 0.0000 0.5370 -9.3573 0.0000 0.0000 24.4049 35.9991 327.4955 36.0204 36.3575 307.6684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES 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 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4000 4.0782 10.9313 0.0000 0.0000 0.4189 -8.8776 0.0000 0.0000 21.9558 28.5066 294.6310 27.9648 30.6519 305.1409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES 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 6.7805 17.6345 0.0000 0.0000 -0.0553 -10.0170 0.0000 0.0000 21.7160 36.0587 291.4136 36.9032 33.7735 310.6728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES 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 7.2411 13.4510 0.0000 0.0000 -0.2848 -9.6640 0.0000 0.0000 16.6012 27.3446 222.7764 28.5428 24.4439 317.1112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES 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 5.4265 11.8906 0.0000 0.0000 0.3866 -8.0301 0.0000 0.0000 25.7474 35.4211 345.5119 34.8146 37.5124 303.3722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES 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 8.8240 15.1980 0.0000 0.0000 -0.1276 -9.1495 0.0000 0.0000 21.7297 36.4747 291.5963 36.4142 36.9935 306.3586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 6000 6.2304 11.3164 0.0000 0.0000 0.1813 -9.0573 0.0000 0.0000 24.6649 33.3358 330.9850 33.1945 33.9143 316.5377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES 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 4.8263 12.0720 0.0000 0.0000 0.7259 -8.8715 0.0000 0.0000 24.8245 33.5773 333.1275 32.4420 37.0202 309.1219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES 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 8.5739 14.5849 0.0000 0.0000 0.0985 -8.0312 0.0000 0.0000 20.9104 36.1364 280.6024 35.9338 37.1666 306.8062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES 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 4.7231 13.2712 0.0000 0.0000 -0.0861 -9.0976 0.0000 0.0000 19.8473 28.6579 266.3370 29.0158 28.3810 309.3947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES 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 6.3874 11.6873 0.0000 0.0000 0.2301 -7.4896 0.0000 0.0000 22.5205 33.3357 302.2082 32.7710 35.2593 323.3609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES 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: 0.675898, 7.69883e-05/step Wall: 3.06288, 0.000290403/step, 0.00266203 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 8000 6.7461 14.9144 0.0000 0.0000 0.1120 -8.9460 0.0000 0.0000 21.8414 34.6680 293.0958 34.5636 35.2520 306.3004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES 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 6.5720 7.9943 0.0000 0.0000 0.6978 -8.5250 0.0000 0.0000 26.2926 33.0317 352.8276 32.3931 35.3686 309.6233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES 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 8.7331 13.2624 0.0000 0.0000 0.2327 -8.0232 0.0000 0.0000 18.5433 32.7483 248.8374 33.5976 30.5516 304.9635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES 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 8.6779 12.2714 0.0000 0.0000 -0.0411 -8.9668 0.0000 0.0000 24.0434 35.9849 322.6457 35.8060 36.6825 304.0569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES 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 8.1782 14.1814 0.0000 0.0000 0.3207 -9.2304 0.0000 0.0000 21.2886 34.7385 285.6773 35.4265 32.8120 311.1857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 10000 8.1962 14.7352 0.0000 0.0000 1.0348 -9.2712 0.0000 0.0000 21.7166 36.4115 291.4212 36.6777 36.1108 310.2944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES 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 8.6467 10.3588 0.0000 0.0000 0.7292 -9.7561 0.0000 0.0000 20.7021 30.6807 277.8069 30.7264 31.0584 304.0729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10400 WRITING COORDINATES TO DCD FILE AT STEP 10400 WRITING COORDINATES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART VELOCITIES 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 5.9512 11.4640 0.0000 0.0000 0.7602 -9.2479 0.0000 0.0000 21.5659 30.4934 289.3988 30.6129 30.7247 315.0702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10800 WRITING COORDINATES TO DCD FILE AT STEP 10800 WRITING COORDINATES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART VELOCITIES 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 7.2545 13.2083 0.0000 0.0000 0.2546 -8.1194 0.0000 0.0000 21.6197 34.2177 290.1203 33.6925 36.2065 308.5267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11200 WRITING COORDINATES TO DCD FILE AT STEP 11200 WRITING COORDINATES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART VELOCITIES 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 9.0358 11.4201 0.0000 0.0000 0.3822 -9.6328 0.0000 0.0000 24.7621 35.9675 332.2901 35.6884 36.9392 316.5921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11600 WRITING COORDINATES TO DCD FILE AT STEP 11600 WRITING COORDINATES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART VELOCITIES 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: 0.984851, 7.72383e-05/step Wall: 4.50094, 0.000359515/step, 0.00289609 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 12000 7.6533 14.0805 0.0000 0.0000 0.3948 -9.0967 0.0000 0.0000 23.8464 36.8783 320.0018 37.3424 35.7910 314.8286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE 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: 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 7.6241 15.5735 0.0000 0.0000 0.2713 -10.1474 0.0000 0.0000 29.6728 42.9943 398.1876 42.2438 45.3725 310.2182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12400 WRITING COORDINATES TO DCD FILE AT STEP 12400 WRITING COORDINATES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART VELOCITIES 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 6.2436 13.2103 0.0000 0.0000 0.5255 -9.6468 0.0000 0.0000 22.2425 32.5751 298.4789 32.3441 33.4661 312.5067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12800 WRITING COORDINATES TO DCD FILE AT STEP 12800 WRITING COORDINATES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART VELOCITIES 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 9.7377 12.2918 0.0000 0.0000 0.4749 -8.2186 0.0000 0.0000 25.2722 39.5580 339.1343 39.8156 39.0572 303.4996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13200 WRITING COORDINATES TO DCD FILE AT STEP 13200 WRITING COORDINATES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART VELOCITIES 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 8.4118 12.9690 0.0000 0.0000 0.3171 -8.6360 0.0000 0.0000 23.0055 36.0674 308.7174 36.4224 35.2868 306.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13600 WRITING COORDINATES TO DCD FILE AT STEP 13600 WRITING COORDINATES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 14000 11.2921 15.4339 0.0000 0.0000 0.2695 -9.4610 0.0000 0.0000 25.0861 42.6205 336.6370 43.0283 41.8449 314.6053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE 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: 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 7.5293 11.0078 0.0000 0.0000 0.0879 -8.8244 0.0000 0.0000 20.6759 30.4766 277.4560 31.0364 29.4210 307.5352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14400 WRITING COORDINATES TO DCD FILE AT STEP 14400 WRITING COORDINATES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART VELOCITIES 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 6.7261 18.3975 0.0000 0.0000 0.4855 -9.2681 0.0000 0.0000 29.6617 46.0028 398.0386 46.1286 45.4403 306.6326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14800 WRITING COORDINATES TO DCD FILE AT STEP 14800 WRITING COORDINATES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART VELOCITIES 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 8.2556 14.9300 0.0000 0.0000 0.5809 -8.7214 0.0000 0.0000 28.8730 43.9182 387.4552 43.2336 45.8782 311.0284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15200 WRITING COORDINATES TO DCD FILE AT STEP 15200 WRITING COORDINATES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART VELOCITIES 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 7.7550 14.2440 0.0000 0.0000 0.7488 -9.9313 0.0000 0.0000 20.7361 33.5526 278.2638 33.2583 34.8723 309.7884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15600 WRITING COORDINATES TO DCD FILE AT STEP 15600 WRITING COORDINATES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART VELOCITIES 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: 1.2948, 7.74883e-05/step Wall: 5.57072, 0.000267446/step, 0.00185727 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16000 5.0741 10.8627 0.0000 0.0000 0.2159 -9.6965 0.0000 0.0000 24.2406 30.6968 325.2919 30.3492 32.1580 310.1833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE 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: 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 7.4685 13.4556 0.0000 0.0000 0.3119 -8.5296 0.0000 0.0000 25.4046 38.1110 340.9117 37.8338 39.1959 309.3460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16400 WRITING COORDINATES TO DCD FILE AT STEP 16400 WRITING COORDINATES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART VELOCITIES 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 6.1464 13.8349 0.0000 0.0000 0.0335 -9.1206 0.0000 0.0000 22.8815 33.7757 307.0529 34.1485 32.8942 314.1455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16800 WRITING COORDINATES TO DCD FILE AT STEP 16800 WRITING COORDINATES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART VELOCITIES 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 6.9121 18.0384 0.0000 0.0000 -0.3743 -9.8156 0.0000 0.0000 24.3290 39.0897 326.4782 39.7198 37.6035 314.1653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17200 WRITING COORDINATES TO DCD FILE AT STEP 17200 WRITING COORDINATES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART VELOCITIES 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 7.8253 14.0724 0.0000 0.0000 0.6269 -8.3102 0.0000 0.0000 24.4738 38.6882 328.4208 38.6077 39.2068 309.0509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17600 WRITING COORDINATES TO DCD FILE AT STEP 17600 WRITING COORDINATES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 18000 6.3040 10.3790 0.0000 0.0000 0.6279 -8.8602 0.0000 0.0000 27.4943 35.9450 368.9539 35.2907 38.1595 314.5096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE 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: 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 8.5946 17.4798 0.0000 0.0000 0.4117 -9.6895 0.0000 0.0000 21.1688 37.9654 284.0702 38.8344 35.7222 312.1662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18400 WRITING COORDINATES TO DCD FILE AT STEP 18400 WRITING COORDINATES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART VELOCITIES 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 8.2195 18.1119 0.0000 0.0000 0.0588 -8.8937 0.0000 0.0000 23.2993 40.7958 312.6598 41.8161 37.9415 324.1158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18800 WRITING COORDINATES TO DCD FILE AT STEP 18800 WRITING COORDINATES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART VELOCITIES 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 4.4866 16.7314 0.0000 0.0000 0.3387 -8.7137 0.0000 0.0000 21.8171 34.6602 292.7701 33.8145 37.5886 309.7863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19200 WRITING COORDINATES TO DCD FILE AT STEP 19200 WRITING COORDINATES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART VELOCITIES 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 6.6212 15.8821 0.0000 0.0000 0.5594 -9.9581 0.0000 0.0000 23.3775 36.4820 313.7087 36.3923 36.9967 308.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19600 WRITING COORDINATES TO DCD FILE AT STEP 19600 WRITING COORDINATES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART VELOCITIES 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: 1.60576, 7.7738e-05/step Wall: 6.88212, 0.00032785/step, 0.00191246 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20000 5.0412 11.6996 0.0000 0.0000 0.1767 -9.8343 0.0000 0.0000 28.0186 35.1019 375.9892 34.8577 36.0708 302.7222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE 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: 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 7.6607 16.0372 0.0000 0.0000 0.7356 -9.4869 0.0000 0.0000 26.4086 41.3553 354.3844 41.1362 42.1590 316.7259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20400 WRITING COORDINATES TO DCD FILE AT STEP 20400 WRITING COORDINATES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20400 FINISHED WRITING RESTART VELOCITIES 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 6.8669 10.8428 0.0000 0.0000 0.4342 -8.6257 0.0000 0.0000 22.7613 32.2794 305.4397 32.2599 32.8545 299.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20800 WRITING COORDINATES TO DCD FILE AT STEP 20800 WRITING COORDINATES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20800 FINISHED WRITING RESTART VELOCITIES 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 5.5542 10.4324 0.0000 0.0000 0.4257 -9.1669 0.0000 0.0000 25.7966 33.0420 346.1714 32.5085 34.9644 312.8621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21200 WRITING COORDINATES TO DCD FILE AT STEP 21200 WRITING COORDINATES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21200 FINISHED WRITING RESTART VELOCITIES 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 4.7828 14.3554 0.0000 0.0000 0.4544 -8.6144 0.0000 0.0000 21.7110 32.6892 291.3453 32.9387 32.1646 307.0607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21600 WRITING COORDINATES TO DCD FILE AT STEP 21600 WRITING COORDINATES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 22000 9.0289 13.3159 0.0000 0.0000 0.0232 -9.1864 0.0000 0.0000 19.6209 32.8025 263.2982 33.2918 31.6516 316.0466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE 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: 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 4.5319 13.3868 0.0000 0.0000 0.4145 -8.3959 0.0000 0.0000 18.2399 28.1772 244.7660 28.1596 29.0910 308.0004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22400 WRITING COORDINATES TO DCD FILE AT STEP 22400 WRITING COORDINATES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22400 FINISHED WRITING RESTART VELOCITIES 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 6.2519 16.9159 0.0000 0.0000 0.6534 -9.9442 0.0000 0.0000 23.1217 36.9987 310.2769 37.1087 36.7228 304.8363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22800 WRITING COORDINATES TO DCD FILE AT STEP 22800 WRITING COORDINATES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22800 FINISHED WRITING RESTART VELOCITIES 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 5.7900 16.0639 0.0000 0.0000 1.0283 -9.1075 0.0000 0.0000 20.9489 34.7237 281.1192 34.3055 36.3279 318.4325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23200 WRITING COORDINATES TO DCD FILE AT STEP 23200 WRITING COORDINATES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23200 FINISHED WRITING RESTART VELOCITIES 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 8.5151 12.8281 0.0000 0.0000 0.9912 -9.7856 0.0000 0.0000 24.4799 37.0288 328.5028 36.9849 37.3445 310.3132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23600 WRITING COORDINATES TO DCD FILE AT STEP 23600 WRITING COORDINATES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23600 FINISHED WRITING RESTART VELOCITIES 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: 1.91471, 7.72385e-05/step Wall: 8.11168, 0.000307389/step, 0.00145156 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 24000 8.9130 17.4839 0.0000 0.0000 0.8973 -8.9375 0.0000 0.0000 23.3645 41.7212 313.5345 40.9590 44.2277 316.3580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE 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: 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 5.3012 12.4885 0.0000 0.0000 1.1884 -9.2782 0.0000 0.0000 24.4669 34.1668 328.3278 35.2397 31.3602 303.9601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24400 WRITING COORDINATES TO DCD FILE AT STEP 24400 WRITING COORDINATES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24400 FINISHED WRITING RESTART VELOCITIES 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 5.2299 13.2420 0.0000 0.0000 0.9886 -8.6470 0.0000 0.0000 20.4561 31.2696 274.5065 32.3024 28.7412 306.5108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24800 WRITING COORDINATES TO DCD FILE AT STEP 24800 WRITING COORDINATES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24800 FINISHED WRITING RESTART VELOCITIES 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 7.4208 12.0910 0.0000 0.0000 0.1972 -8.6456 0.0000 0.0000 21.2975 32.3608 285.7967 32.8542 31.3443 318.1448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25200 WRITING COORDINATES TO DCD FILE AT STEP 25200 WRITING COORDINATES TO RESTART FILE AT STEP 25200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25200 FINISHED WRITING RESTART VELOCITIES 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 4.9714 14.7117 0.0000 0.0000 1.0452 -8.4126 0.0000 0.0000 21.4995 33.8151 288.5082 33.9916 33.7840 311.8867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25600 WRITING COORDINATES TO DCD FILE AT STEP 25600 WRITING COORDINATES TO RESTART FILE AT STEP 25600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 26000 7.0221 11.4263 0.0000 0.0000 0.4289 -8.8764 0.0000 0.0000 20.8840 30.8849 280.2482 31.4852 29.7531 313.8886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE 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: 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 4.5974 12.8568 0.0000 0.0000 0.3607 -8.7610 0.0000 0.0000 17.2521 26.3060 231.5102 27.0590 24.7656 308.7643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26400 WRITING COORDINATES TO DCD FILE AT STEP 26400 WRITING COORDINATES TO RESTART FILE AT STEP 26400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26400 FINISHED WRITING RESTART VELOCITIES 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 9.4843 16.2358 0.0000 0.0000 0.4779 -8.5618 0.0000 0.0000 23.4339 41.0701 314.4662 40.7058 42.3995 313.4326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26800 WRITING COORDINATES TO DCD FILE AT STEP 26800 WRITING COORDINATES TO RESTART FILE AT STEP 26800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26800 FINISHED WRITING RESTART VELOCITIES 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 7.9587 9.9796 0.0000 0.0000 1.2446 -9.6460 0.0000 0.0000 17.1142 26.6512 229.6604 26.7724 26.7619 304.8193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27200 WRITING COORDINATES TO DCD FILE AT STEP 27200 WRITING COORDINATES TO RESTART FILE AT STEP 27200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27200 FINISHED WRITING RESTART VELOCITIES 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 5.3036 13.5909 0.0000 0.0000 0.3182 -9.2429 0.0000 0.0000 18.5233 28.4931 248.5691 29.1897 26.9970 311.2749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27600 WRITING COORDINATES TO DCD FILE AT STEP 27600 WRITING COORDINATES TO RESTART FILE AT STEP 27600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27600 FINISHED WRITING RESTART VELOCITIES 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: 2.22366, 7.72382e-05/step Wall: 9.30664, 0.00029874/step, 0.00107878 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 28000 6.9400 16.7672 0.0000 0.0000 1.3484 -10.7776 0.0000 0.0000 31.1640 45.4421 418.1990 44.3459 48.7344 313.0818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE 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: 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 8.1483 12.2626 0.0000 0.0000 0.8207 -10.3624 0.0000 0.0000 22.7885 33.6577 305.8051 33.7884 33.8046 312.0169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28400 WRITING COORDINATES TO DCD FILE AT STEP 28400 WRITING COORDINATES TO RESTART FILE AT STEP 28400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28400 FINISHED WRITING RESTART VELOCITIES 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 4.7810 14.5186 0.0000 0.0000 0.3543 -8.6906 0.0000 0.0000 17.0817 28.0451 229.2242 28.6414 26.8310 301.7850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28800 WRITING COORDINATES TO DCD FILE AT STEP 28800 WRITING COORDINATES TO RESTART FILE AT STEP 28800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28800 FINISHED WRITING RESTART VELOCITIES 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 7.7597 13.0843 0.0000 0.0000 -0.0569 -10.0763 0.0000 0.0000 19.7430 30.4538 264.9366 31.1244 28.8661 308.3318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29200 WRITING COORDINATES TO DCD FILE AT STEP 29200 WRITING COORDINATES TO RESTART FILE AT STEP 29200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29200 FINISHED WRITING RESTART VELOCITIES 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 5.4634 16.5704 0.0000 0.0000 1.0551 -9.5330 0.0000 0.0000 27.4833 41.0392 368.8060 41.0900 41.0734 308.4909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29600 WRITING COORDINATES TO DCD FILE AT STEP 29600 WRITING COORDINATES TO RESTART FILE AT STEP 29600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 30000 5.6272 12.8641 0.0000 0.0000 0.6980 -9.0048 0.0000 0.0000 28.3459 38.5303 380.3816 38.4103 38.9020 308.6770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE 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: 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 4.7440 14.7245 0.0000 0.0000 0.8692 -9.4476 0.0000 0.0000 22.7758 33.6658 305.6342 33.6022 34.2455 305.5934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30400 WRITING COORDINATES TO DCD FILE AT STEP 30400 WRITING COORDINATES TO RESTART FILE AT STEP 30400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30400 FINISHED WRITING RESTART VELOCITIES 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 4.0761 14.6284 0.0000 0.0000 0.7396 -8.7571 0.0000 0.0000 23.4681 34.1550 314.9247 33.7596 35.6233 307.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30800 WRITING COORDINATES TO DCD FILE AT STEP 30800 WRITING COORDINATES TO RESTART FILE AT STEP 30800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30800 FINISHED WRITING RESTART VELOCITIES 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 3.0263 13.4438 0.0000 0.0000 1.3632 -8.7727 0.0000 0.0000 19.2947 28.3553 258.9209 28.2942 29.0702 308.1169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31200 WRITING COORDINATES TO DCD FILE AT STEP 31200 WRITING COORDINATES TO RESTART FILE AT STEP 31200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31200 FINISHED WRITING RESTART VELOCITIES 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 7.0683 15.5217 0.0000 0.0000 0.5588 -8.4264 0.0000 0.0000 27.3427 42.0651 366.9197 42.1853 41.9572 319.4836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31600 WRITING COORDINATES TO DCD FILE AT STEP 31600 WRITING COORDINATES TO RESTART FILE AT STEP 31600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31600 FINISHED WRITING RESTART VELOCITIES 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: 2.53562, 7.79883e-05/step Wall: 10.7029, 0.000349072/step, 0.000872681 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 32000 4.3484 13.9196 0.0000 0.0000 0.5198 -8.9470 0.0000 0.0000 20.0771 29.9180 269.4201 30.1871 29.6062 318.6562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE 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: 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 6.4823 12.7597 0.0000 0.0000 0.5301 -9.0631 0.0000 0.0000 23.2775 33.9865 312.3676 33.3367 36.3504 305.6056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32400 WRITING COORDINATES TO DCD FILE AT STEP 32400 WRITING COORDINATES TO RESTART FILE AT STEP 32400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32400 FINISHED WRITING RESTART VELOCITIES 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 4.9704 12.8017 0.0000 0.0000 0.7439 -9.4110 0.0000 0.0000 27.5085 36.6135 369.1435 37.6310 33.7787 304.9438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32800 WRITING COORDINATES TO DCD FILE AT STEP 32800 WRITING COORDINATES TO RESTART FILE AT STEP 32800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32800 FINISHED WRITING RESTART VELOCITIES 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 4.9611 22.5603 0.0000 0.0000 2.3621 -10.5467 0.0000 0.0000 19.0167 38.3535 255.1907 38.0439 39.6538 307.6972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33200 WRITING COORDINATES TO DCD FILE AT STEP 33200 WRITING COORDINATES TO RESTART FILE AT STEP 33200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33200 FINISHED WRITING RESTART VELOCITIES 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 6.3632 14.1681 0.0000 0.0000 3.1338 -10.6815 0.0000 0.0000 30.4568 43.4404 408.7082 42.9802 44.9205 310.6655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33600 WRITING COORDINATES TO DCD FILE AT STEP 33600 WRITING COORDINATES TO RESTART FILE AT STEP 33600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 34000 5.6977 13.6868 0.0000 0.0000 6.3796 -14.8064 0.0000 0.0000 21.6868 32.6446 291.0212 32.4248 33.7114 303.2702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE 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: 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 10.2166 15.6640 0.0000 0.0000 2.3495 -11.5703 0.0000 0.0000 31.0220 47.6817 416.2922 46.3752 51.4732 307.1623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34400 WRITING COORDINATES TO DCD FILE AT STEP 34400 WRITING COORDINATES TO RESTART FILE AT STEP 34400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34400 FINISHED WRITING RESTART VELOCITIES 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 7.2777 18.2889 0.0000 0.0000 2.7271 -10.7259 0.0000 0.0000 28.4910 46.0588 382.3290 45.4645 47.9606 317.3750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34800 WRITING COORDINATES TO DCD FILE AT STEP 34800 WRITING COORDINATES TO RESTART FILE AT STEP 34800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34800 FINISHED WRITING RESTART VELOCITIES 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 9.0035 12.5982 0.0000 0.0000 3.5281 -11.7733 0.0000 0.0000 21.4629 34.8195 288.0171 35.6999 32.6302 315.8134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35200 WRITING COORDINATES TO DCD FILE AT STEP 35200 WRITING COORDINATES TO RESTART FILE AT STEP 35200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35200 FINISHED WRITING RESTART VELOCITIES 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 4.7268 14.0727 0.0000 0.0000 4.0577 -13.2584 0.0000 0.0000 21.9464 31.5452 294.5042 31.4494 32.0626 301.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35600 WRITING COORDINATES TO DCD FILE AT STEP 35600 WRITING COORDINATES TO RESTART FILE AT STEP 35600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35600 FINISHED WRITING RESTART VELOCITIES 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: 2.84557, 7.7488e-05/step Wall: 11.9561, 0.000313298/step, 0.000435136 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 36000 9.8475 14.9759 0.0000 0.0000 3.8437 -10.7316 0.0000 0.0000 24.6750 42.6106 331.1210 42.6293 42.9872 304.3665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE 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: 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 5.5296 15.4489 0.0000 0.0000 3.3927 -9.1052 0.0000 0.0000 27.8303 43.0963 373.4627 43.2800 42.9690 319.5136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36400 WRITING COORDINATES TO DCD FILE AT STEP 36400 WRITING COORDINATES TO RESTART FILE AT STEP 36400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36400 FINISHED WRITING RESTART VELOCITIES 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 7.8783 15.5466 0.0000 0.0000 0.8201 -9.9121 0.0000 0.0000 19.0120 33.3449 255.1278 33.6696 32.6392 307.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36800 WRITING COORDINATES TO DCD FILE AT STEP 36800 WRITING COORDINATES TO RESTART FILE AT STEP 36800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36800 FINISHED WRITING RESTART VELOCITIES 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 6.4801 17.8209 0.0000 0.0000 1.2568 -9.4054 0.0000 0.0000 27.0336 43.1859 362.7708 43.4386 42.7742 311.8107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37200 WRITING COORDINATES TO DCD FILE AT STEP 37200 WRITING COORDINATES TO RESTART FILE AT STEP 37200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37200 FINISHED WRITING RESTART VELOCITIES 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 3.7883 11.6171 0.0000 0.0000 0.7984 -8.7871 0.0000 0.0000 15.6346 23.0513 209.8053 23.8194 21.4374 303.0469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37600 WRITING COORDINATES TO DCD FILE AT STEP 37600 WRITING COORDINATES TO RESTART FILE AT STEP 37600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37600 FINISHED WRITING RESTART VELOCITIES 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 ENERGY: 38000 3.4429 13.4588 0.0000 0.0000 2.2604 -9.2410 0.0000 0.0000 25.1710 35.0922 337.7770 35.6601 33.7594 311.5598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE 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: 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 5.3954 11.5359 0.0000 0.0000 0.9709 -9.4589 0.0000 0.0000 28.4732 36.9165 382.0898 37.2560 36.1909 314.9328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38400 WRITING COORDINATES TO DCD FILE AT STEP 38400 WRITING COORDINATES TO RESTART FILE AT STEP 38400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38400 FINISHED WRITING RESTART VELOCITIES 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 6.1147 14.7316 0.0000 0.0000 0.8743 -9.7439 0.0000 0.0000 21.6685 33.6451 290.7759 33.9916 33.0353 318.1644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38800 WRITING COORDINATES TO DCD FILE AT STEP 38800 WRITING COORDINATES TO RESTART FILE AT STEP 38800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38800 FINISHED WRITING RESTART VELOCITIES 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 5.3890 13.6941 0.0000 0.0000 0.7360 -9.3171 0.0000 0.0000 23.9471 34.4492 321.3531 34.8729 33.5304 307.0985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39200 WRITING COORDINATES TO DCD FILE AT STEP 39200 WRITING COORDINATES TO RESTART FILE AT STEP 39200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39200 FINISHED WRITING RESTART VELOCITIES 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 10.6115 15.0731 0.0000 0.0000 0.6250 -7.8095 0.0000 0.0000 25.8366 44.3367 346.7079 44.4373 44.1504 308.3748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39600 WRITING COORDINATES TO DCD FILE AT STEP 39600 WRITING COORDINATES TO RESTART FILE AT STEP 39600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39600 FINISHED WRITING RESTART VELOCITIES 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: 3.15452, 7.72385e-05/step Wall: 13.1091, 0.000288251/step, 8.00698e-05 hours remaining, 7604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40000 3.4755 13.1785 0.0000 0.0000 0.9029 -9.0873 0.0000 0.0000 31.2463 39.7159 419.3025 39.3666 40.7188 308.0576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE 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: 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 7.2074 18.1638 0.0000 0.0000 0.2747 -8.1453 0.0000 0.0000 22.6745 40.1751 304.2750 39.5628 42.0875 305.5129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40400 WRITING COORDINATES TO DCD FILE AT STEP 40400 WRITING COORDINATES TO RESTART FILE AT STEP 40400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40400 FINISHED WRITING RESTART VELOCITIES 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 9.8842 12.1945 0.0000 0.0000 0.2217 -8.8409 0.0000 0.0000 23.8517 37.3113 320.0731 36.5395 39.8173 302.2376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40800 WRITING COORDINATES TO DCD FILE AT STEP 40800 WRITING COORDINATES TO RESTART FILE AT STEP 40800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40800 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 41000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 41000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 41000 ========================================== WallClock: 14.323787 CPUTime: 3.242507 Memory: 7604 kB