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 iteration2.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/iteration2.dcd Info: DCD FREQUENCY 400 Info: DCD FIRST STEP 400 Info: XST FILENAME output/iteration2.xst Info: XST FREQUENCY 400 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME output/iteration2 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME output/iteration2.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 1217537095 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/scaled1.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 0.0341518 -0.0050093 -0.123634 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 0.00026248 s/step 3.03796e-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 0.00014653 s/step 1.69595e-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 0.000153737 s/step 1.77936e-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 0.000148962 s/step 1.72409e-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 0.000865459 s/step 0.000100169 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 0.000129251 s/step 1.49597e-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 7.66706e-05 s/step 8.87392e-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 7.74908e-05 s/step 8.96884e-06 days/ns 7604 kB memory ENERGY: 1200 5.3475 13.5113 0.0000 0.0000 0.7966 -8.5520 0.0000 0.0000 23.1310 34.2344 310.4015 34.4655 33.9662 311.3963 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 0.000829611 s/step 9.60198e-05 days/ns 7604 kB memory Info: Benchmark time: 1 CPUs 7.63106e-05 s/step 8.83225e-06 days/ns 7604 kB memory Info: Benchmark time: 1 CPUs 7.617e-05 s/step 8.81597e-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 7.67684e-05 s/step 8.88523e-06 days/ns 7604 kB memory ENERGY: 1600 8.7339 13.8776 0.0000 0.0000 -0.0734 -8.1338 0.0000 0.0000 30.8033 45.2076 413.3586 44.9346 45.9980 309.7446 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 8.9301 16.5202 0.0000 0.0000 0.4158 -9.2418 0.0000 0.0000 28.5394 45.1637 382.9785 44.7530 46.3162 303.8380 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 6.3939 12.3113 0.0000 0.0000 0.0639 -8.2478 0.0000 0.0000 28.7923 39.3137 386.3722 38.9135 40.8250 308.9402 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 6.4569 14.5881 0.0000 0.0000 0.6988 -9.4867 0.0000 0.0000 19.0960 31.3531 256.2540 31.1852 32.3629 315.3076 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 6.5881 12.9976 0.0000 0.0000 0.0240 -9.2853 0.0000 0.0000 25.3295 35.6539 339.9041 35.4546 36.5154 306.3317 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 6.5311 12.5586 0.0000 0.0000 -0.0859 -9.3855 0.0000 0.0000 23.4152 33.0335 314.2147 32.8358 34.0535 318.5462 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 6.9043 10.6052 0.0000 0.0000 0.3888 -8.9559 0.0000 0.0000 24.8546 33.7971 333.5301 33.7678 34.2773 309.8463 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 5.1401 14.4753 0.0000 0.0000 0.4048 -8.5500 0.0000 0.0000 22.0827 33.5531 296.3339 33.6744 33.6249 314.5829 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 7.2169 13.9671 0.0000 0.0000 0.6034 -9.6793 0.0000 0.0000 23.1165 35.2245 310.2062 35.2434 35.5299 311.4629 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 7.1074 18.2775 0.0000 0.0000 0.0800 -8.9698 0.0000 0.0000 23.4072 39.9023 314.1076 39.8076 40.2921 307.6308 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 5.5289 12.4997 0.0000 0.0000 0.0168 -8.9400 0.0000 0.0000 30.1027 39.2081 403.9566 38.4381 41.8544 304.1443 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 7.6125 14.7425 0.0000 0.0000 0.4718 -8.8036 0.0000 0.0000 22.7559 36.7791 305.3679 37.4782 34.9252 303.4770 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 5.6186 19.0289 0.0000 0.0000 0.2020 -8.9127 0.0000 0.0000 17.1034 33.0400 229.5146 33.4038 32.5786 310.2221 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 6.5125 14.9012 0.0000 0.0000 0.5380 -8.2731 0.0000 0.0000 23.7070 37.3856 318.1304 37.7120 36.5620 308.8476 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 7.1236 12.3313 0.0000 0.0000 0.1092 -8.7865 0.0000 0.0000 22.9241 33.7019 307.6255 33.6889 34.0109 304.2643 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 11.3103 16.1594 0.0000 0.0000 0.0696 -9.3196 0.0000 0.0000 23.2289 41.4486 311.7157 41.5780 41.3115 315.5644 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: 0.674897, 7.6988e-05/step Wall: 4.29179, 0.000583988/step, 0.00535322 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 4.7085 11.6011 0.0000 0.0000 0.4760 -9.2759 0.0000 0.0000 19.9246 27.4343 267.3740 27.8846 26.6760 316.0949 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 6.1709 11.4913 0.0000 0.0000 0.4198 -9.2691 0.0000 0.0000 28.6770 37.4898 384.8241 38.6946 34.0611 306.7305 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 7.1090 10.4386 0.0000 0.0000 0.2790 -9.0037 0.0000 0.0000 27.7775 36.6004 372.7545 36.6147 36.9286 306.9615 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 5.8134 8.5686 0.0000 0.0000 0.3061 -8.6109 0.0000 0.0000 24.9210 30.9981 334.4212 30.0788 33.7833 293.2600 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 5.6217 11.8892 0.0000 0.0000 0.5727 -8.7420 0.0000 0.0000 26.4784 35.8200 355.3215 35.1933 37.7810 308.4679 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 6.5194 11.8027 0.0000 0.0000 0.2457 -9.2578 0.0000 0.0000 24.2441 33.5541 325.3381 33.8441 33.0892 324.0122 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 5.8762 10.4030 0.0000 0.0000 0.7303 -8.8275 0.0000 0.0000 28.3745 36.5565 380.7654 36.6086 36.4864 318.1708 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 4.8458 14.3613 0.0000 0.0000 0.6891 -9.1282 0.0000 0.0000 16.6256 27.3936 223.1033 27.8496 26.6254 316.0894 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 5.4652 10.5207 0.0000 0.0000 0.4707 -8.8385 0.0000 0.0000 24.9887 32.6068 335.3308 32.7390 32.4704 303.1668 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 6.5388 17.7374 0.0000 0.0000 0.5568 -8.5436 0.0000 0.0000 21.2719 37.5612 285.4534 38.0422 36.2617 314.6289 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: 0.986851, 7.79885e-05/step Wall: 5.81062, 0.000379707/step, 0.00305875 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 6.2601 14.2256 0.0000 0.0000 0.7432 -8.5032 0.0000 0.0000 20.3182 33.0438 272.6554 33.7131 31.4697 301.7028 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 4.3163 12.1458 0.0000 0.0000 0.6647 -8.9879 0.0000 0.0000 21.7047 29.8437 291.2619 30.2658 29.0250 311.0687 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 8.0027 20.0303 0.0000 0.0000 0.2889 -8.4982 0.0000 0.0000 22.0800 41.9037 296.2971 41.6543 43.0362 300.8142 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 7.5061 10.9591 0.0000 0.0000 0.8785 -9.0510 0.0000 0.0000 27.5578 37.8504 369.8053 37.9336 37.7998 310.6922 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 7.0838 12.6831 0.0000 0.0000 0.8019 -8.6896 0.0000 0.0000 16.8490 28.7282 226.1007 29.0787 28.0558 299.6611 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 4.4027 10.5353 0.0000 0.0000 0.6178 -9.1254 0.0000 0.0000 20.3823 26.8125 273.5153 27.0691 26.5912 314.7456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16000 6.0729 14.9657 0.0000 0.0000 1.0677 -8.7128 0.0000 0.0000 21.8950 35.2885 293.8148 35.0538 36.3048 313.4248 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 5.7889 9.0331 0.0000 0.0000 0.8662 -8.9115 0.0000 0.0000 24.7301 31.5069 331.8602 31.1508 32.8804 304.4566 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 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28.2565 27.3144 305.1021 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: 1.60376, 7.69885e-05/step Wall: 8.66129, 0.00037787/step, 0.00220424 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 4.0012 11.2993 0.0000 0.0000 0.8844 -8.7852 0.0000 0.0000 22.1828 29.5825 297.6769 29.4117 30.2842 305.8711 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 5.2353 12.2814 0.0000 0.0000 1.0561 -9.6595 0.0000 0.0000 26.2003 35.1136 351.5888 36.2297 31.9810 303.5949 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 5.7705 15.7837 0.0000 0.0000 1.1446 -11.0596 0.0000 0.0000 22.8379 34.4772 306.4687 35.6637 31.3960 308.7062 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 6.3159 11.2785 0.0000 0.0000 0.6004 -9.7020 0.0000 0.0000 29.2661 37.7588 392.7297 37.7850 38.0155 305.0541 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 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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 6.0297 16.6929 0.0000 0.0000 0.7772 -9.7601 0.0000 0.0000 21.9862 35.7259 295.0385 36.1884 34.6068 314.6637 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 7.7353 15.5654 0.0000 0.0000 0.6345 -9.5409 0.0000 0.0000 16.8232 31.2175 225.7553 32.1305 28.8716 313.9244 WRITING EXTENDED SYSTEM TO RESTART FILE AT 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40.4470 40.4991 310.4549 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: 1.91271, 7.7238e-05/step Wall: 9.97401, 0.000328181/step, 0.00154974 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 8.7815 10.3921 0.0000 0.0000 0.5077 -9.4078 0.0000 0.0000 22.0132 32.2867 295.4011 33.5257 29.1502 313.5462 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 5.2618 9.8577 0.0000 0.0000 0.9672 -8.7014 0.0000 0.0000 25.2377 32.6230 338.6723 32.6600 33.0893 316.5153 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 5.4234 12.3883 0.0000 0.0000 0.2583 -8.4218 0.0000 0.0000 19.6721 29.3203 263.9853 29.9585 27.7942 310.1638 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 8.0395 7.9664 0.0000 0.0000 0.4975 -9.1457 0.0000 0.0000 18.5890 25.9467 249.4510 25.3067 28.3622 292.5355 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 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 28000 4.6976 13.9719 0.0000 0.0000 1.1920 -9.5490 0.0000 0.0000 23.5112 33.8237 315.5037 33.8663 34.2309 311.4432 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 5.2130 14.3114 0.0000 0.0000 0.5465 -9.2592 0.0000 0.0000 26.0681 36.8798 349.8153 37.0518 36.5970 311.0258 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 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 32000 6.7221 15.1250 0.0000 0.0000 1.0559 -9.6906 0.0000 0.0000 23.6429 36.8553 317.2710 36.4448 38.2335 310.3818 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 8.1627 14.5573 0.0000 0.0000 0.8988 -9.9120 0.0000 0.0000 26.0043 39.7111 348.9587 39.6263 39.8448 304.6910 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 4.3061 10.8692 0.0000 0.0000 0.4333 -9.5485 0.0000 0.0000 23.5125 29.5725 315.5202 29.1953 31.0822 314.4889 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 8.0160 10.4571 0.0000 0.0000 0.6554 -9.2352 0.0000 0.0000 29.6115 39.5047 397.3651 38.5444 42.4871 304.9969 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 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46.5430 47.7875 317.1431 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, 7.77383e-05/step Wall: 14.3031, 0.000336493/step, 0.000467351 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 7.4646 11.9855 0.0000 0.0000 0.7794 -8.0964 0.0000 0.0000 20.3688 32.5018 273.3344 32.5885 32.5955 305.1983 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 8.8485 18.0554 0.0000 0.0000 0.4769 -8.8073 0.0000 0.0000 20.7952 39.3687 279.0566 40.6157 35.9179 300.4680 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 5.8087 15.0934 0.0000 0.0000 0.4343 -9.1520 0.0000 0.0000 23.2523 35.4366 312.0285 35.4947 35.5991 303.5936 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 7.6074 11.2381 0.0000 0.0000 0.2327 -9.0600 0.0000 0.0000 22.8798 32.8981 307.0308 32.7679 33.6924 301.5388 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 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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 9.6076 9.3721 0.0000 0.0000 0.5797 -11.1379 0.0000 0.0000 19.3358 27.7573 259.4729 27.9923 27.4028 301.6875 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 8.7280 16.0282 0.0000 0.0000 0.6694 -9.7124 0.0000 0.0000 28.7724 44.4855 386.1045 45.0887 42.7097 311.3809 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 8.4306 10.8361 0.0000 0.0000 0.1819 -8.7499 0.0000 0.0000 17.5796 28.2783 235.9059 28.1677 29.2815 316.8145 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 5.3867 13.8911 0.0000 0.0000 0.7476 -9.5344 0.0000 0.0000 24.1004 34.5914 323.4103 35.6009 32.0289 304.2499 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: 3.15552, 7.7488e-05/step Wall: 15.606, 0.000325738/step, 9.04828e-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 6.5201 19.2080 0.0000 0.0000 1.4006 -9.4434 0.0000 0.0000 24.0789 41.7642 323.1215 42.3040 40.5025 303.2793 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 7.3988 15.3679 0.0000 0.0000 0.4278 -8.4112 0.0000 0.0000 24.8736 39.6569 333.7858 39.8194 39.3639 315.4722 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 4.3321 16.3753 0.0000 0.0000 0.4528 -9.1797 0.0000 0.0000 18.3746 30.3551 246.5744 30.5735 30.0034 302.1985 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: 16.628038 CPUTime: 3.244507 Memory: 7604 kB