Info: NAMD 2.5b1 for Origin2000-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.5b1 Origin2000-MPI 8 forseti1 jphillip Info: Running on 8 processors. Info: 8576 kB of memory in use. Measuring processor speeds... Done. Info: Configuration file is nptsim.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil_out.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 20000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 29.654 0 0 Info: PERIODIC CELL BASIS 2 14.827 25.6804 0 Info: PERIODIC CELL BASIS 3 0 0 57.6742 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: 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: VELOCITY FILE equil_out.vel Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME nptsim_out.dcd Info: DCD FREQUENCY 100 Info: XST FILENAME nptsim_out.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME nptsim_out Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 8.5 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11.5 Info: MARGIN 2 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 10 Info: TIMING OUTPUT STEPS 100 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 500 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 9.67889e-05 9.67889e-05 -9.21704e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: SHAPE OF CELL IS CONSTRAINED IN X-Y PLANE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.312341 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 32 32 64 Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1019112789 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil_out.coor Info: STRUCTURE FILE grama.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_lipid.inp Info: PARAMETERS par-extraterms.inp Info: FIRST TIMESTEP 20000 Warning: DUPLICATE DIHEDRAL ENTRY FOR CP1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CP3-N-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-S-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-S-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OBL-CL-OSL-CTL1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OBL-CL-OSL-CTL2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OBL-CL-OSL-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OSL-PL-OSL-CTL2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.2 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.1 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OSL-PL-OSL-CTL2 PREVIOUS VALUES MULTIPLICITY: 2 k=1.2 n=1 delta=180 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 3 k=0.1 n=3 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OSL-PL-OSL-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.2 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.1 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OSL-PL-OSL-CTL3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.2 n=1 delta=180 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 3 k=0.1 n=3 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OHL-PL-OSL-CTL2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.95 n=2 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.5 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR OHL-PL-OSL-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.95 n=2 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.5 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL1-CTL2-CL-OSL PREVIOUS VALUES MULTIPLICITY: 1 k=-0.15 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.53 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CL-OSL PREVIOUS VALUES MULTIPLICITY: 1 k=-0.15 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.53 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL3-CTL2-CL-OSL PREVIOUS VALUES MULTIPLICITY: 1 k=-0.15 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.53 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR NTL-CTL2-CTL2-OHL PREVIOUS VALUES MULTIPLICITY: 1 k=4.3 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=-0.4 n=3 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR NTL-CTL2-CTL2-OSL PREVIOUS VALUES MULTIPLICITY: 1 k=3.3 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=-0.4 n=3 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL3-CTL2-CTL2-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.15 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL3-CTL2-CTL2-CTL3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.1 n=2 delta=180 k=0.15 n=4 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.1 n=6 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CTL2-CTL3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.15 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CTL2-CTL3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.1 n=2 delta=180 k=0.15 n=4 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.1 n=6 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CTL2-CTL2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.1 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.15 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CTL2-CTL2-CTL2-CTL2 PREVIOUS VALUES MULTIPLICITY: 2 k=0.1 n=2 delta=180 k=0.15 n=4 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.1 n=6 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR X-CEL1-CEL1-X PREVIOUS VALUES MULTIPLICITY: 1 k=0.13 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=24 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR HA-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=0 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0 n=2 delta=180 Info: SUMMARY OF PARAMETERS: Info: 179 BONDS Info: 443 ANGLES Info: 537 DIHEDRAL Info: 49 IMPROPER Info: 89 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 4409 ATOMS Info: 3788 BONDS Info: 6068 ANGLES Info: 6768 DIHEDRALS Info: 98 IMPROPERS Info: 0 EXCLUSIONS Info: 13227 DEGREES OF FREEDOM Info: 1675 HYDROGEN GROUPS Info: TOTAL MASS = 26404.4 amu Info: TOTAL CHARGE = 2.74926e-06 e Info: ***************************** Info: Entering startup phase 0 with 8576 kB of memory in use. Info: Entering startup phase 1 with 8576 kB of memory in use. Info: Entering startup phase 2 with 8576 kB of memory in use. Info: Entering startup phase 3 with 8576 kB of memory in use. Info: PATCH GRID IS 2 (PERIODIC) BY 2 (PERIODIC) BY 3 (PERIODIC) Info: REMOVING COM VELOCITY -0.0367568 0.135713 -0.144494 Info: Entering startup phase 4 with 8864 kB of memory in use. Info: PME using 8 (max of 8 and 8) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 8864 kB of memory in use. Info: Entering startup phase 6 with 8864 kB of memory in use. Info: Entering startup phase 7 with 8864 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 1605 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 1.77636e-15 Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 2.64698e-23 Info: Entering startup phase 8 with 9120 kB of memory in use. Info: Finished startup with 9376 kB of memory in use. TCL: Running for 20000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1343.5624 1745.6764 663.2927 21.1523 -8751.3957 -105.2122 0.0000 0.0000 4065.0884 -1017.8357 309.3136 1033.0624 -988.2507 43920.4364 1033.0624 -988.2507 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 20010 1376.9040 1758.7297 655.1340 21.2482 -8800.8388 -92.3910 0.0000 0.0000 4053.3652 -1027.8486 308.4216 1142.3846 -582.7507 43895.2608 -806.6208 -660.2887 ENERGY: 20020 1348.1697 1767.1483 655.8226 15.9470 -8834.3242 -13.7054 0.0000 0.0000 4040.3100 -1020.6320 307.4282 2363.9827 650.2913 43748.0903 -27.1943 93.6601 ENERGY: 20030 1376.2844 1751.4526 649.7085 23.1104 -8828.3321 -6.2962 0.0000 0.0000 4018.0271 -1016.0453 305.7327 2155.8487 397.4608 43699.2389 471.6436 579.6018 ENERGY: 20040 1344.2948 1745.6173 639.6860 24.9337 -8865.8806 -25.7370 0.0000 0.0000 4113.0678 -1024.0181 312.9644 2179.2990 142.0127 43715.9734 70.9133 167.3073 ENERGY: 20050 1328.4937 1759.9203 642.3018 17.9413 -8835.0482 -33.0636 0.0000 0.0000 4084.1953 -1035.2594 310.7675 2796.5231 401.0570 43749.5630 207.3244 342.7987 ENERGY: 20060 1342.0314 1815.5323 647.5679 20.9333 -8795.5842 -74.6645 0.0000 0.0000 4018.1686 -1026.0152 305.7435 2303.0744 -337.0476 43819.2203 -299.2007 -110.7514 ENERGY: 20070 1357.1199 1808.6726 663.1340 19.1087 -8802.3455 -79.2908 0.0000 0.0000 4013.6351 -1019.9660 305.3985 2718.4392 259.0504 43820.9886 -379.0780 -159.6546 ENERGY: 20080 1342.7836 1772.1417 669.0889 30.5281 -8806.6947 -51.3183 0.0000 0.0000 4023.6370 -1019.8336 306.1596 2177.9168 79.3985 43858.8763 59.1893 248.6290 ENERGY: 20090 1337.4123 1776.2310 646.4111 21.4318 -8845.2306 -31.9624 0.0000 0.0000 4068.3830 -1027.3238 309.5643 650.8857 -777.6828 43879.4275 -699.8634 -517.4732 Load balancing step 0 starting at 34.529474 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19999 max=9.09144 avg=7.57624 Info: Refinement at overLoad=1.02 Info: min = 7.36058 processor 0 Info: max = 7.68507 processor 4 Info: total = 60.6099 average = 7.57624 Alg7 finish time: 0.004205. Info: Initial time: 8 CPUs 0.182653 s/step 2.11404 days/ns 11264 kB memory TIMING: 20100 CPU: 18.7354, 0.183012/step Wall: 18.7354, 0.183012/step, 1.01165 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20100 1335.6428 1747.8700 644.1280 20.9590 -8810.4439 -13.0062 0.0000 0.0000 4059.9276 -1014.9227 308.9209 1614.5206 582.5258 43814.4240 -166.6932 -60.3435 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 20100 ENERGY: 20110 1360.8194 1824.6810 643.8166 23.1846 -8864.0794 -46.5800 0.0000 0.0000 4041.6318 -1016.5260 307.5288 1130.2740 166.1212 43824.2976 359.4168 421.7409 ENERGY: 20120 1346.8105 1773.8059 653.8897 22.2099 -8820.0131 -39.3855 0.0000 0.0000 4044.6616 -1018.0209 307.7593 1206.9352 -62.0191 43862.1325 -423.4707 -346.9573 ENERGY: 20130 1289.6781 1810.7915 645.5271 23.1023 -8804.0379 -67.9314 0.0000 0.0000 4078.1002 -1024.7701 310.3037 1727.3524 44.7929 43863.8858 -44.8201 45.1997 ENERGY: 20140 1319.6353 1793.2360 649.1950 26.5244 -8826.4721 -45.1952 0.0000 0.0000 4052.6860 -1030.3906 308.3699 1820.9515 -217.1080 43842.4365 -486.6989 -302.7714 ENERGY: 20150 1351.4976 1749.9251 653.4068 26.9800 -8848.4124 -32.3674 0.0000 0.0000 4068.1580 -1030.8123 309.5472 1847.8765 -234.9755 43809.2624 -410.4847 -254.4425 ENERGY: 20160 1340.3598 1760.9282 664.0757 27.6834 -8846.4620 -39.3165 0.0000 0.0000 4063.9268 -1028.8046 309.2252 2812.7807 618.4718 43759.9728 68.0782 256.6813 ENERGY: 20170 1325.8657 1757.0457 664.2091 24.8213 -8870.1152 -36.2845 0.0000 0.0000 4107.2154 -1027.2424 312.5191 1038.1303 -1046.7727 43791.4167 -338.5329 -136.4566 ENERGY: 20180 1315.4688 1780.5128 666.9221 26.5717 -8872.3987 2.5616 0.0000 0.0000 4063.4531 -1016.9086 309.1892 1525.6754 -107.3432 43647.6578 -1389.2164 -1163.8863 ENERGY: 20190 1346.7914 1751.7434 658.5114 26.9106 -8874.9163 25.0847 0.0000 0.0000 4044.9591 -1020.9156 307.7820 2663.6768 1739.0458 43506.4236 1098.7441 1266.1054 Load balancing step 1 starting at 43.578283 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 390 Info: Balancing from 0 = 1.02 to 3=1.05 dCurOverload=1.04805 max=8.15548 avg=7.78159 Info: Refinement at overLoad=1.02 Info: min = 7.6514 processor 7 Info: max = 7.88825 processor 5 Info: total = 62.2527 average = 7.78159 TIMING: 20200 CPU: 27.7646, 0.0902915/step Wall: 27.7646, 0.0902915/step, 0.496603 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20200 1340.6455 1746.1951 657.0833 22.6941 -8838.4458 -64.9404 0.0000 0.0000 4109.3229 -1027.4454 312.6794 -357.5779 -995.8667 43630.5671 264.3644 309.9583 WRITING COORDINATES TO DCD FILE AT STEP 20200 ENERGY: 20210 1358.3516 1785.5570 648.7932 22.7465 -8849.8903 -76.6066 0.0000 0.0000 4075.1467 -1035.9020 310.0789 929.7662 104.4725 43646.2378 -759.9874 -715.7760 ENERGY: 20220 1308.1858 1767.6782 638.9725 27.0194 -8822.3504 -54.5498 0.0000 0.0000 4084.4077 -1050.6365 310.7836 1292.3427 37.1970 43662.9750 408.8997 486.6644 ENERGY: 20230 1332.5237 1803.3205 636.5823 19.8824 -8824.6440 -37.0913 0.0000 0.0000 4026.4862 -1042.9402 306.3764 815.0538 -707.0940 43681.5390 -817.7327 -705.1864 ENERGY: 20240 1321.5878 1803.1225 638.4795 20.4521 -8830.8999 -14.5021 0.0000 0.0000 4008.8586 -1052.9015 305.0351 3465.5602 1565.5966 43601.7584 452.5657 591.8357 ENERGY: 20250 1368.9314 1781.9695 642.7015 18.1617 -8807.3458 -48.3742 0.0000 0.0000 3995.6517 -1048.3041 304.0302 1637.5468 -313.6548 43697.1417 417.7757 638.6759 ENERGY: 20260 1331.1617 1783.1643 642.7833 16.1707 -8797.2323 -67.8750 0.0000 0.0000 4051.1192 -1040.7079 308.2507 1174.3129 -655.3433 43753.9996 -1322.2592 -1115.8711 ENERGY: 20270 1320.0407 1778.8015 656.2380 20.0055 -8804.5294 -38.8036 0.0000 0.0000 4023.5229 -1044.7243 306.1509 2397.3107 1066.2408 43680.7180 162.5736 333.4575 ENERGY: 20280 1359.9728 1767.9036 666.9004 19.5063 -8785.2471 -66.0036 0.0000 0.0000 3985.4451 -1051.5225 303.2535 1322.8724 131.4851 43767.9248 732.5431 848.0918 ENERGY: 20290 1354.7012 1813.2859 666.0187 17.6682 -8750.0572 -119.6531 0.0000 0.0000 3974.4411 -1043.5951 302.4162 929.3402 -303.2213 43875.2462 -401.0621 -344.4211 Info: Benchmark time: 8 CPUs 0.0918715 s/step 1.06333 days/ns 11264 kB memory TIMING: 20300 CPU: 36.952, 0.0918743/step Wall: 36.952, 0.0918743/step, 0.502757 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20300 1342.9303 1771.7969 664.0734 21.1185 -8706.2543 -116.1139 0.0000 0.0000 3976.9886 -1045.4606 302.6101 1383.9046 -133.8417 43976.0859 -252.1477 -154.5680 WRITING COORDINATES TO DCD FILE AT STEP 20300 ENERGY: 20310 1319.3822 1806.4712 657.8233 17.3813 -8700.3124 -154.5526 0.0000 0.0000 4011.5699 -1042.2371 305.2414 1094.8182 -816.9901 44024.5228 -519.1405 -455.9658 ENERGY: 20320 1309.9036 1748.0337 665.2506 24.5460 -8764.1196 -118.9891 0.0000 0.0000 4091.1929 -1044.1819 311.2999 2513.4118 146.7372 43920.1772 -617.2732 -466.1203 ENERGY: 20330 1323.4666 1758.8281 652.2905 22.5399 -8802.0574 -77.0184 0.0000 0.0000 4090.6127 -1031.3379 311.2558 2855.5392 169.4652 43840.8018 -61.3307 161.4813 ENERGY: 20340 1335.4942 1741.3910 650.4786 23.3138 -8797.8923 -39.9323 0.0000 0.0000 4055.3212 -1031.8258 308.5704 2495.7022 -113.8905 43737.8033 -361.4698 -147.0215 ENERGY: 20350 1330.3310 1795.7389 654.7277 19.7284 -8862.8498 -20.6233 0.0000 0.0000 4039.3127 -1043.6346 307.3523 3726.6176 1439.8259 43677.5379 415.5621 633.0407 ENERGY: 20360 1326.8971 1761.9640 657.5589 24.5944 -8845.1655 -20.4411 0.0000 0.0000 4057.2128 -1037.3794 308.7144 1621.4346 -309.5048 43846.4491 676.7793 809.9821 ENERGY: 20370 1335.5765 1792.8103 661.3548 22.6046 -8792.3021 -39.6422 0.0000 0.0000 3991.5812 -1028.0169 303.7204 809.8798 -786.7878 43951.9714 -1143.3113 -1003.7305 ENERGY: 20380 1322.2986 1770.3411 658.5917 21.1295 -8807.4756 -74.3282 0.0000 0.0000 4082.8083 -1026.6347 310.6619 1761.0698 282.5223 43918.6223 91.5650 138.8258 ENERGY: 20390 1357.5536 1791.9199 648.5613 29.6192 -8815.7378 -94.5636 0.0000 0.0000 4062.4796 -1020.1679 309.1151 63.6683 -1553.3537 43892.4864 -709.7417 -656.0034 TIMING: 20400 CPU: 45.8632, 0.0891118/step Wall: 45.8632, 0.0891118/step, 0.485164 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20400 1307.3235 1823.9212 648.4172 21.9886 -8912.7934 1.0879 0.0000 0.0000 4087.0541 -1023.0009 310.9850 3110.6899 839.9333 43584.9004 -760.5699 -658.3260 WRITING COORDINATES TO DCD FILE AT STEP 20400 ENERGY: 20410 1321.6088 1739.6690 647.0326 24.2005 -8913.5957 48.7490 0.0000 0.0000 4108.4532 -1023.8826 312.6132 3729.6243 1290.0897 43420.6534 1141.0458 1305.0885 ENERGY: 20420 1339.3063 1748.8166 669.4650 19.6440 -8924.1297 9.0624 0.0000 0.0000 4107.7581 -1030.0774 312.5604 2309.4569 -297.8487 43467.3455 17.3307 241.9278 ENERGY: 20430 1323.3797 1745.1264 667.0950 29.8716 -8885.3149 -5.9852 0.0000 0.0000 4097.5366 -1028.2907 311.7826 3106.0800 640.1094 43513.3062 -17.9020 151.6420 ENERGY: 20440 1342.5433 1741.3794 659.8668 24.7966 -8861.7777 -49.7104 0.0000 0.0000 4106.2243 -1036.6777 312.4436 1682.4909 -516.4703 43613.7773 -9.9258 203.8587 ENERGY: 20450 1358.0668 1780.8565 663.0564 25.0286 -8894.6814 -43.8037 0.0000 0.0000 4080.6001 -1030.8767 310.4939 538.3823 -1298.0427 43616.1897 -1321.2885 -1160.3375 ENERGY: 20460 1357.7342 1754.2338 662.9603 21.6975 -8904.0660 35.6955 0.0000 0.0000 4041.0984 -1030.6462 307.4882 2597.1905 1223.6612 43328.5654 -124.7536 36.1129 ENERGY: 20470 1343.1386 1791.7214 674.1216 19.3650 -8906.1866 26.8319 0.0000 0.0000 4036.6672 -1014.3409 307.1510 1651.1218 413.8574 43273.8834 904.8457 967.9855 ENERGY: 20480 1342.8327 1807.7660 654.7366 20.2269 -8905.6580 -14.7762 0.0000 0.0000 4069.7813 -1025.0909 309.6707 1482.1613 180.0676 43322.1710 3.9979 76.8462 ENERGY: 20490 1330.4096 1796.2458 654.8677 22.2080 -8862.6848 -22.6056 0.0000 0.0000 4057.7634 -1023.7960 308.7562 2335.1112 838.2314 43402.0571 541.0123 658.9401 Info: Benchmark time: 8 CPUs 0.089737 s/step 1.03862 days/ns 11264 kB memory TIMING: 20500 CPU: 54.8372, 0.0897397/step Wall: 54.8372, 0.0897397/step, 0.48609 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20500 1342.8857 1771.6983 666.4893 25.8752 -8807.2108 -65.2155 0.0000 0.0000 4032.4617 -1033.0162 306.8310 1073.4676 -493.3925 43580.4511 -272.1634 -141.4971 WRITING COORDINATES TO DCD FILE AT STEP 20500 ENERGY: 20510 1342.6447 1748.7394 668.4254 22.0053 -8771.4665 -80.7907 0.0000 0.0000 4042.1354 -1028.3070 307.5671 1991.5817 387.9462 43637.1662 -307.5484 -141.2626 ENERGY: 20520 1361.9487 1741.9564 658.5351 16.1387 -8771.4037 -117.7064 0.0000 0.0000 4079.1349 -1031.3963 310.3824 1244.4986 -461.3487 43748.2183 -176.9492 -8.4931 ENERGY: 20530 1354.5545 1768.6633 671.0012 23.0555 -8759.1094 -86.0017 0.0000 0.0000 4001.9759 -1025.8607 304.5114 1685.6147 49.8275 43725.3043 -642.4902 -457.7101 ENERGY: 20540 1369.6425 1759.6027 667.7440 21.8769 -8771.1898 -61.7838 0.0000 0.0000 3985.2092 -1028.8983 303.2356 2056.1947 759.0373 43667.2099 600.6667 792.2808 ENERGY: 20550 1392.5839 1757.8826 658.5119 17.6587 -8781.1100 -61.8192 0.0000 0.0000 3986.3689 -1029.9232 303.3238 -162.1261 -988.7828 43707.7620 -450.4519 -324.7187 ENERGY: 20560 1375.0353 1721.3550 659.1230 19.3290 -8816.4988 -15.9160 0.0000 0.0000 4031.2775 -1026.2951 306.7409 1375.1836 700.5774 43609.0310 -347.0777 -275.9323 ENERGY: 20570 1339.1154 1735.8426 664.1617 20.7420 -8848.6381 -1.5722 0.0000 0.0000 4073.3391 -1017.0095 309.9414 2026.7817 1169.2661 43611.1130 1133.0229 1171.5231 ENERGY: 20580 1334.4163 1772.2376 664.6479 19.4788 -8749.5098 -76.6440 0.0000 0.0000 4015.4224 -1019.9506 305.5345 834.2130 -521.3144 43824.5360 101.4421 177.9332 ENERGY: 20590 1344.7390 1711.3359 668.6570 20.1670 -8722.6918 -90.5010 0.0000 0.0000 4050.9440 -1017.3499 308.2374 1514.7527 -558.9077 43929.9703 -747.6510 -662.3859 TIMING: 20600 CPU: 63.9117, 0.0907448/step Wall: 63.9117, 0.0907448/step, 0.489014 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20600 1359.1926 1731.3532 673.1217 25.0867 -8754.7041 -75.8697 0.0000 0.0000 4019.1997 -1022.6199 305.8219 2968.1066 437.0197 43940.0546 -316.4292 -106.8992 WRITING COORDINATES TO DCD FILE AT STEP 20600 ENERGY: 20610 1360.2182 1777.8051 674.4771 21.7805 -8774.4795 -81.6020 0.0000 0.0000 4011.5685 -1010.2321 305.2413 2236.7967 -343.3103 43972.4927 -189.4289 100.7960 ENERGY: 20620 1322.5782 1758.1921 651.9933 19.0233 -8700.2554 -90.2347 0.0000 0.0000 4032.9138 -1005.7894 306.8654 2075.4333 35.1334 43950.7561 -594.5412 -381.7519 ENERGY: 20630 1310.4096 1761.4580 659.6108 26.0315 -8731.9948 -84.5294 0.0000 0.0000 4046.1387 -1012.8755 307.8717 1662.2793 112.0610 43916.1966 7.3239 168.3091 ENERGY: 20640 1364.4272 1780.6171 643.7178 17.6090 -8774.2660 -103.6156 0.0000 0.0000 4058.4800 -1013.0305 308.8108 622.2174 -575.3864 43900.1105 -374.4337 -270.9905 ENERGY: 20650 1354.4748 1787.7663 657.3375 27.5211 -8772.3127 -70.5043 0.0000 0.0000 4004.6388 -1011.0785 304.7140 1051.2249 53.0029 43799.1925 -488.1774 -417.1578 ENERGY: 20660 1376.0305 1732.5590 661.7708 22.7376 -8793.1718 -3.7912 0.0000 0.0000 3999.7592 -1004.1059 304.3427 2195.4188 872.0703 43662.7830 785.0014 819.2451 ENERGY: 20670 1317.5130 1729.9489 659.5411 26.4000 -8834.3881 31.3072 0.0000 0.0000 4062.5382 -1007.1397 309.1196 2398.5246 286.9377 43664.0700 258.9128 306.0515 ENERGY: 20680 1351.5744 1783.6256 669.5695 22.8210 -8830.8074 -21.2276 0.0000 0.0000 4009.2751 -1015.1694 305.0668 3076.0447 203.8414 43760.0371 249.4501 427.0469 ENERGY: 20690 1353.0016 1758.6278 658.3307 19.3948 -8748.5236 -70.5337 0.0000 0.0000 4018.6161 -1011.0864 305.7775 1642.8119 -1302.9593 43853.0368 -1091.6089 -826.4691 TIMING: 20700 CPU: 73.0697, 0.0915804/step Wall: 73.0697, 0.0915804/step, 0.490972 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20700 1351.6993 1717.4601 659.5726 25.1451 -8743.7699 -51.0392 0.0000 0.0000 4037.1544 -1003.7774 307.1881 3250.2538 725.5221 43739.4238 -693.4284 -468.2449 WRITING COORDINATES TO DCD FILE AT STEP 20700 ENERGY: 20710 1340.7744 1761.4435 647.1851 27.4397 -8795.4194 -33.0044 0.0000 0.0000 4051.7177 -999.8634 308.2962 2835.6364 682.9742 43677.5094 769.8894 933.2589 ENERGY: 20720 1313.9428 1767.2975 655.9425 21.6066 -8791.5774 -63.8923 0.0000 0.0000 4088.8254 -1007.8550 311.1198 1018.9141 -824.8976 43719.0534 -430.3694 -273.0629 ENERGY: 20730 1311.9950 1785.1871 663.7695 22.0346 -8725.0293 -65.5924 0.0000 0.0000 4002.3405 -1005.2950 304.5391 1731.0612 162.7922 43660.7249 -570.4282 -457.1472 ENERGY: 20740 1328.2557 1796.9202 662.1386 23.4534 -8791.4348 -62.1027 0.0000 0.0000 4036.5865 -1006.1832 307.1449 1598.9002 144.8214 43586.9347 423.7467 518.4207 ENERGY: 20750 1324.8855 1782.9866 658.9848 28.2549 -8803.6136 -55.5809 0.0000 0.0000 4054.4002 -1009.6826 308.5003 1649.0024 -105.5262 43538.6712 -287.5989 -212.5627 ENERGY: 20760 1309.6664 1795.4672 675.8285 22.1382 -8840.8217 -51.5751 0.0000 0.0000 4077.7540 -1011.5424 310.2773 2672.9367 457.9410 43478.3639 310.4013 440.2581 ENERGY: 20770 1329.4760 1773.8930 664.8507 23.9103 -8769.6090 -72.1722 0.0000 0.0000 4040.5411 -1009.1100 307.4458 2532.0420 214.5724 43499.4625 42.5695 257.4157 ENERGY: 20780 1370.9046 1755.7405 670.2415 25.0966 -8760.0485 -94.6111 0.0000 0.0000 4031.9168 -1000.7596 306.7896 2234.3307 140.0026 43567.1941 -162.9161 26.0804 ENERGY: 20790 1381.2054 1749.5097 675.0730 19.8326 -8783.9955 -71.3183 0.0000 0.0000 4039.2565 -990.4366 307.3480 2130.0923 315.1866 43643.1418 69.3299 228.6246 TIMING: 20800 CPU: 82.2639, 0.0919424/step Wall: 82.2639, 0.0919424/step, 0.49036 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20800 1356.2581 1785.3588 688.6220 28.9945 -8762.9866 -108.7475 0.0000 0.0000 4031.8776 -980.6231 306.7866 469.6831 -1147.4249 43767.0232 -869.8350 -714.0631 WRITING COORDINATES TO DCD FILE AT STEP 20800 ENERGY: 20810 1337.1479 1753.1585 679.2961 22.5068 -8727.4039 -118.1098 0.0000 0.0000 4071.4294 -981.9749 309.7961 867.8020 -444.7300 43718.9118 -958.5641 -826.7493 ENERGY: 20820 1371.3918 1779.9116 682.9947 18.7470 -8768.4430 -72.0787 0.0000 0.0000 4006.4790 -980.9976 304.8540 1283.0495 147.2702 43572.5719 -325.6114 -179.1124 ENERGY: 20830 1358.1755 1776.7944 687.6925 20.4991 -8816.4334 -35.7108 0.0000 0.0000 4023.2752 -985.7075 306.1320 1785.6792 657.3060 43489.0338 301.4953 365.4711 ENERGY: 20840 1336.3826 1808.4120 674.9771 26.6724 -8855.2860 7.5680 0.0000 0.0000 4009.3973 -991.8766 305.0761 1488.6760 390.9801 43465.1549 494.6096 618.6818 ENERGY: 20850 1337.8724 1765.1853 681.1719 31.3075 -8853.2041 -6.0194 0.0000 0.0000 4054.1749 -989.5115 308.4832 1514.0060 160.4469 43506.9000 104.9699 161.0258 ENERGY: 20860 1326.3009 1763.1058 666.2694 17.7121 -8860.3967 -16.4059 0.0000 0.0000 4111.9818 -991.4327 312.8817 2142.0452 532.5770 43548.7851 -9.2401 62.8024 ENERGY: 20870 1336.4876 1781.1249 677.9181 25.4833 -8884.4452 -39.8815 0.0000 0.0000 4114.6839 -988.6289 313.0873 1858.8034 -268.8560 43605.6122 165.5221 301.5485 ENERGY: 20880 1317.1246 1781.1202 672.6735 24.9367 -8840.8981 -46.0214 0.0000 0.0000 4117.1248 -973.9397 313.2731 1442.4546 -920.4151 43576.1751 -1276.4076 -1153.2499 ENERGY: 20890 1322.2700 1714.3420 679.7898 27.1952 -8915.7262 -0.0720 0.0000 0.0000 4194.1362 -978.0651 319.1329 3233.9630 811.8881 43412.8363 -150.2075 86.3251 TIMING: 20900 CPU: 91.2666, 0.0900262/step Wall: 91.2666, 0.0900262/step, 0.477639 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20900 1313.1078 1752.8925 668.4968 25.9732 -8901.7112 -5.8660 0.0000 0.0000 4171.9257 -975.1811 317.4429 2881.6233 427.2052 43365.5453 782.1586 921.6753 WRITING COORDINATES TO DCD FILE AT STEP 20900 ENERGY: 20910 1335.7584 1773.4117 658.8815 16.8066 -8847.1911 -35.8230 0.0000 0.0000 4123.6423 -974.5136 313.7690 2106.4585 -112.6405 43441.6405 -288.1042 -82.2778 ENERGY: 20920 1333.3873 1817.6213 662.1461 31.3865 -8829.8327 -71.5609 0.0000 0.0000 4089.2659 -967.5864 311.1533 2203.1173 395.5783 43493.6443 -76.1174 125.3530 ENERGY: 20930 1367.4567 1736.7842 661.0007 23.1902 -8782.8746 -95.5644 0.0000 0.0000 4119.4026 -970.6046 313.4464 679.5711 -682.0346 43583.3035 -165.8047 -84.6285 ENERGY: 20940 1344.9000 1765.8972 663.8074 24.0219 -8791.1078 -76.1742 0.0000 0.0000 4094.0120 -974.6434 311.5144 1446.9680 73.7582 43597.0961 -710.3365 -637.7443 ENERGY: 20950 1365.4783 1754.6566 675.9801 28.1895 -8805.2275 -41.2486 0.0000 0.0000 4051.8481 -970.3236 308.3061 1494.0671 -232.1277 43602.7113 81.5586 138.2059 ENERGY: 20960 1345.1737 1791.0914 674.9167 24.8639 -8822.3028 -39.4955 0.0000 0.0000 4061.1319 -964.6207 309.0126 1883.5478 -92.0723 43588.4125 -739.8783 -566.0591 ENERGY: 20970 1337.7444 1759.6504 672.4828 24.5083 -8835.6493 -20.2219 0.0000 0.0000 4088.4509 -973.0344 311.0913 3945.8358 1624.3538 43579.0764 731.9705 907.7805 ENERGY: 20980 1379.9408 1761.8909 669.2857 22.4438 -8788.5779 -77.0657 0.0000 0.0000 4062.0298 -970.0525 309.0809 1321.5413 -957.0235 43793.4197 222.7006 465.4391 ENERGY: 20990 1414.0485 1757.5857 674.7066 28.5793 -8819.9406 -105.7431 0.0000 0.0000 4077.0416 -973.7219 310.2231 153.7230 -1999.9547 43837.1446 -2186.5504 -1944.8289 TIMING: 21000 CPU: 100.237, 0.0897068/step Wall: 100.237, 0.0897068/step, 0.473453 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21000 1382.4293 1746.5564 665.6929 30.8017 -8883.9789 8.6286 0.0000 0.0000 4080.4052 -969.4648 310.4791 3335.5230 1776.1280 43534.2219 204.5107 380.9659 WRITING COORDINATES TO DCD FILE AT STEP 21000 ENERGY: 21010 1335.8309 1727.9305 658.5779 17.4924 -8924.9172 40.7395 0.0000 0.0000 4175.8828 -968.4632 317.7440 1976.5791 769.3437 43496.4905 980.8862 1146.8206 ENERGY: 21020 1389.6814 1737.2952 674.9063 25.0724 -8935.5056 30.2825 0.0000 0.0000 4108.2032 -970.0645 312.5942 1211.3822 142.2363 43570.3158 384.4666 398.2523 ENERGY: 21030 1372.4886 1796.6009 662.7689 26.2586 -8931.8313 -16.3781 0.0000 0.0000 4116.0028 -974.0896 313.1877 1364.7686 217.8130 43628.7216 -89.2664 62.2130 ENERGY: 21040 1352.8998 1774.2970 672.1737 18.8174 -8822.7494 -58.4974 0.0000 0.0000 4102.1155 -960.9433 312.1310 1280.7479 -199.8037 43727.1407 26.4127 103.4058 ENERGY: 21050 1351.4847 1799.0399 662.8819 19.8266 -8811.2335 -90.4289 0.0000 0.0000 4092.9160 -975.5133 311.4310 929.8491 -775.3378 43759.3297 -923.2111 -746.9570 ENERGY: 21060 1325.9742 1756.3878 675.0501 24.8139 -8842.9839 -59.9686 0.0000 0.0000 4143.7445 -976.9819 315.2986 2394.7209 464.0690 43654.1224 -36.9517 156.6737 ENERGY: 21070 1354.5430 1749.9307 682.3928 20.2920 -8790.7392 -56.1107 0.0000 0.0000 4072.2945 -967.3969 309.8619 2031.5668 337.3386 43629.6968 -2.6736 183.9489 ENERGY: 21080 1366.7338 1745.7989 686.4680 21.8242 -8728.6627 -95.8586 0.0000 0.0000 4038.9190 -964.7774 307.3224 1713.3631 359.0087 43642.5222 225.7361 409.2379 ENERGY: 21090 1342.9299 1735.6113 661.9261 17.3914 -8746.6623 -131.5644 0.0000 0.0000 4144.9334 -975.4345 315.3890 1001.2328 -194.5335 43694.5858 -33.6520 42.3174 TIMING: 21100 CPU: 109.172, 0.0893473/step Wall: 109.172, 0.0893473/step, 0.469073 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21100 1338.7371 1789.2528 659.1177 21.7345 -8742.1470 -107.7864 0.0000 0.0000 4064.2272 -976.8641 309.2481 632.8879 -504.3580 43677.5946 -867.1357 -736.4456 WRITING COORDINATES TO DCD FILE AT STEP 21100 ENERGY: 21110 1352.3898 1772.3732 666.2273 19.7369 -8769.5518 -78.1266 0.0000 0.0000 4059.0514 -977.8998 308.8543 1923.9888 787.3462 43587.5224 271.4559 390.7118 ENERGY: 21120 1372.7957 1757.9586 668.7697 21.9530 -8768.4185 -58.1209 0.0000 0.0000 4023.8246 -981.2377 306.1738 -305.2713 -1442.1011 43595.5696 -645.4474 -508.3788 ENERGY: 21130 1394.4600 1768.7216 665.9713 19.5423 -8804.0337 -42.3114 0.0000 0.0000 4013.1413 -984.5085 305.3609 1509.3836 210.3515 43449.6954 -907.1347 -764.6910 ENERGY: 21140 1377.4405 1810.4822 670.3773 18.9371 -8846.6829 -5.4505 0.0000 0.0000 3992.9073 -981.9889 303.8213 2569.0995 1344.4317 43289.3946 1183.9817 1348.4441 ENERGY: 21150 1420.7387 1752.2484 669.8319 21.7612 -8885.7068 -26.0808 0.0000 0.0000 4053.7740 -993.4334 308.4527 352.1659 -854.9883 43351.6609 52.9137 237.0836 ENERGY: 21160 1405.4519 1746.5599 658.0263 20.9939 -8809.0375 -22.0058 0.0000 0.0000 4011.3984 -988.6129 305.2283 1140.7824 102.1889 43299.3372 -1121.0152 -1037.9016 ENERGY: 21170 1387.5695 1751.3373 672.3593 25.9651 -8832.6137 -55.7971 0.0000 0.0000 4050.6798 -1000.4998 308.2173 1462.4939 337.9782 43242.1236 671.6655 811.6456 ENERGY: 21180 1397.4952 1770.5966 658.8611 19.8938 -8826.3818 -60.7381 0.0000 0.0000 4046.9079 -993.3652 307.9302 601.5282 -901.5214 43235.4293 -978.6677 -912.7127 ENERGY: 21190 1375.3216 1716.0108 676.1347 29.3979 -8823.7953 -19.5697 0.0000 0.0000 4060.5398 -985.9602 308.9675 3005.4054 1538.0370 43124.0564 377.3497 576.3296 TIMING: 21200 CPU: 118.361, 0.0918934/step Wall: 118.361, 0.0918934/step, 0.479888 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21200 1373.4015 1772.0094 663.3120 25.8037 -8769.9602 -72.2817 0.0000 0.0000 4016.7701 -990.9452 305.6371 1059.2801 -547.2990 43240.7510 462.6973 605.9811 WRITING COORDINATES TO DCD FILE AT STEP 21200 ENERGY: 21210 1387.7997 1776.2192 653.4524 26.7326 -8789.4176 -72.7167 0.0000 0.0000 4031.4988 -986.4316 306.7578 555.7282 -930.8374 43316.4223 -1199.0554 -1074.8943 ENERGY: 21220 1350.9984 1739.0482 668.5098 21.8434 -8796.8851 -31.8051 0.0000 0.0000 4052.6292 -995.6611 308.3656 3179.9661 1580.6101 43291.2203 332.0336 499.9719 ENERGY: 21230 1390.1617 1737.8304 656.9927 24.2385 -8805.8148 -54.6418 0.0000 0.0000 4055.2521 -995.9812 308.5652 697.4925 -832.7363 43423.3921 516.0984 607.5248 ENERGY: 21240 1375.4509 1751.8234 657.0677 24.8492 -8776.0264 -61.4639 0.0000 0.0000 4034.8029 -993.4962 307.0092 1527.2114 -74.3014 43496.0120 -1282.3680 -1130.6787 ENERGY: 21250 1366.9044 1783.2460 653.7994 25.8267 -8800.4154 -61.2504 0.0000 0.0000 4039.8946 -991.9947 307.3966 2346.8384 591.3310 43503.3075 601.6730 713.3599 ENERGY: 21260 1348.3605 1754.0721 633.4278 19.2708 -8794.9414 -90.7274 0.0000 0.0000 4131.3643 -999.1734 314.3566 745.3130 -1039.9113 43621.9547 -676.1293 -523.3389 ENERGY: 21270 1364.0300 1773.1360 649.0481 21.3229 -8874.6108 -32.3720 0.0000 0.0000 4101.6413 -997.8044 312.0949 2017.4976 145.1123 43563.5877 -787.1256 -621.6176 ENERGY: 21280 1376.9705 1769.6733 645.8083 22.0126 -8877.7153 3.2705 0.0000 0.0000 4059.3597 -1000.6204 308.8777 3086.2819 1167.1388 43493.7584 961.5041 1115.8823 ENERGY: 21290 1381.8300 1807.4748 657.1005 20.6384 -8866.9299 -29.9274 0.0000 0.0000 4028.0028 -1001.8109 306.4918 955.4744 -886.8426 43592.6106 -380.1637 -162.0734 TIMING: 21300 CPU: 127.453, 0.0909166/step Wall: 127.453, 0.0909165/step, 0.472261 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21300 1359.4222 1740.0442 657.7633 19.5223 -8869.6163 -13.1323 0.0000 0.0000 4119.6376 -986.3589 313.4643 2082.4491 553.0539 43614.7914 -440.4934 -259.9037 WRITING COORDINATES TO DCD FILE AT STEP 21300 ENERGY: 21310 1378.6563 1751.4087 664.6681 22.4722 -8858.6426 -19.8007 0.0000 0.0000 4074.0818 -987.1561 309.9979 620.7001 -428.9612 43647.2299 -62.6914 89.3684 ENERGY: 21320 1394.8930 1761.0693 652.6208 23.3663 -8864.3179 -8.8399 0.0000 0.0000 4055.1284 -986.0798 308.5558 1495.9259 421.6169 43638.1752 3.3723 87.6367 ENERGY: 21330 1365.5835 1764.6503 644.9925 21.2040 -8872.5781 -5.2981 0.0000 0.0000 4097.1619 -984.2841 311.7541 1258.6139 241.5051 43671.5890 233.6187 338.5186 ENERGY: 21340 1394.1634 1733.1723 651.6823 25.0259 -8839.8538 -57.4417 0.0000 0.0000 4093.2918 -999.9599 311.4596 542.1957 -668.8113 43771.1190 -419.0932 -281.2563 ENERGY: 21350 1358.9177 1780.5470 634.8937 15.3159 -8869.8926 -34.9709 0.0000 0.0000 4116.2883 -998.9010 313.2094 1644.7557 297.1099 43748.7262 -458.7154 -358.6170 ENERGY: 21360 1373.8053 1802.6421 642.9371 24.1332 -8886.2244 -33.2727 0.0000 0.0000 4077.8549 -998.1245 310.2850 2369.9340 801.7349 43774.9302 726.2231 960.3648 ENERGY: 21370 1386.0823 1803.0204 630.0794 22.9691 -8842.1300 -59.4123 0.0000 0.0000 4056.1125 -1003.2786 308.6306 401.8539 -1041.0956 43891.2149 -748.8891 -546.7185 ENERGY: 21380 1404.6355 1756.1535 630.1820 30.8322 -8836.7560 -58.9824 0.0000 0.0000 4065.1385 -1008.7968 309.3174 514.3404 -402.5197 43864.9783 -1104.0377 -900.8683 ENERGY: 21390 1388.8936 1758.0845 626.1836 22.0374 -8855.7870 -21.3893 0.0000 0.0000 4084.2782 -997.6990 310.7738 1171.6465 620.8042 43767.9531 48.4308 153.3163 TIMING: 21400 CPU: 136.539, 0.0908577/step Wall: 136.539, 0.0908577/step, 0.469432 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21400 1428.4794 1759.8879 654.7704 19.0860 -8941.5172 0.9592 0.0000 0.0000 4077.3286 -1001.0057 310.2450 -257.7040 -536.0248 43713.0502 -21.7533 93.4737 WRITING COORDINATES TO DCD FILE AT STEP 21400 ENERGY: 21410 1404.0765 1796.4745 638.9911 22.3437 -8893.5973 16.7854 0.0000 0.0000 4013.4869 -1001.4392 305.3872 1394.0143 955.1401 43641.0381 158.7244 218.8443 ENERGY: 21420 1421.5692 1762.2552 638.9774 23.6431 -8870.9983 -30.5917 0.0000 0.0000 4063.9374 -991.2076 309.2260 57.5830 -604.9174 43737.6317 440.3060 514.5162 ENERGY: 21430 1421.3384 1759.2871 647.3666 29.2479 -8849.6070 -55.5857 0.0000 0.0000 4044.7296 -1003.2231 307.7645 786.0776 -406.2841 43777.2179 -892.2842 -739.3373 ENERGY: 21440 1427.1021 1786.5829 637.2226 22.2915 -8876.0692 -54.9415 0.0000 0.0000 4056.5711 -1001.2406 308.6655 1325.0723 -29.5052 43733.4916 -167.8911 -0.2292 ENERGY: 21450 1436.7201 1762.5938 643.1996 20.7941 -8915.4803 -37.4648 0.0000 0.0000 4084.4761 -1005.1614 310.7888 976.8347 -233.5512 43700.9518 -490.9483 -202.6884 ENERGY: 21460 1407.9989 1777.3025 651.2133 24.5478 -8897.9728 -19.9685 0.0000 0.0000 4038.3713 -1018.5075 307.2807 945.2090 36.7678 43616.1286 -343.3146 -187.1591 ENERGY: 21470 1386.5767 1761.3457 661.5841 20.1112 -8841.8323 -58.8841 0.0000 0.0000 4056.7364 -1014.3624 308.6781 910.0050 562.5678 43577.3674 247.3479 425.7347 ENERGY: 21480 1391.6081 1771.7072 671.6572 20.3258 -8858.5279 -58.1342 0.0000 0.0000 4053.0251 -1008.3388 308.3957 -202.9471 -220.7731 43599.6254 -50.4225 36.1102 ENERGY: 21490 1401.4075 1757.2292 671.0664 20.0210 -8841.3234 -68.6290 0.0000 0.0000 4041.9607 -1018.2677 307.5538 -599.9490 -426.3926 43615.7349 -275.8606 -242.3472 TIMING: 21500 CPU: 145.626, 0.0908699/step Wall: 145.626, 0.0908699/step, 0.46697 hours remaining, 11264 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21500 1387.8647 1760.7845 670.1708 19.8595 -8888.4087 -54.2772 0.0000 0.0000 4080.0128 -1023.9937 310.4492 400.1187 124.2206 43590.0014 -261.9438 -222.4007 WRITING COORDINATES TO DCD FILE AT STEP 21500 ENERGY: 21510 1378.1520 1757.2502 688.8869 24.4400 -8916.4703 -42.1176 0.0000 0.0000 4094.4036 -1015.4552 311.5442 756.5237 -164.6507 43553.4756 2.0519 100.3714 ENERGY: 21520 1377.9242 1770.6448 686.9522 24.9813 -8917.8662 -49.9405 0.0000 0.0000 4102.8420 -1004.4623 312.1863 1525.2202 127.6210 43502.7495 -521.5933 -312.9158 ENERGY: 21530 1388.2411 1771.3619 669.7897 22.9138 -8910.9049 -38.4645 0.0000 0.0000 4082.0814 -1014.9814 310.6066 1859.9293 478.7106 43466.8467 364.1425 589.0044 ENERGY: 21540 1391.2714 1769.3339 668.2286 23.5048 -8889.1878 -39.9475 0.0000 0.0000 4061.0694 -1015.7272 309.0078 943.8954 -254.9121 43517.7605 -316.8377 -111.0423 ENERGY: 21550 1386.2324 1812.5739 689.1846 26.3478 -8909.0201 -66.8904 0.0000 0.0000 4044.1846 -1017.3872 307.7230 358.6003 -637.9351 43515.9104 -517.6209 -328.2959 ENERGY: 21560 1363.2365 1767.4238 700.9008 21.1105 -8896.1877 -54.8757 0.0000 0.0000 4085.6639 -1012.7281 310.8792 1032.7509 399.1438 43443.1318 -486.1603 -307.9435 ENERGY: 21570 1411.5872 1805.2154 689.8652 27.2556 -8939.7267 -42.1813 0.0000 0.0000 4041.8067 -1006.1780 307.5421 1016.7189 698.6676 43402.2306 698.6545 848.6395 ENERGY: 21580 1413.2582 1738.0846 680.5486 24.1212 -8881.1813 -55.7237 0.0000 0.0000 4077.5842 -1003.3082 310.2644 236.3808 140.0311 43480.1211 379.2637 481.5979 ENERGY: 21590 1397.9970 1757.6627 662.2014 23.7895 -8897.9325 -39.9461 0.0000 0.0000 4101.1644 -995.0636 312.0586 34.7810 -156.1644 43575.7816 -152.5904 -53.3893 TIMING: 21600 CPU: 154.789, 0.091634/step Wall: 154.789, 0.091634/step, 0.468352 hours remaining, 11296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21600 1406.0950 1792.1260 668.0717 29.6748 -8887.0536 -52.7765 0.0000 0.0000 4054.8760 -988.9867 308.5365 -50.7699 -468.5846 43695.6248 -408.5471 -290.0797 WRITING COORDINATES TO DCD FILE AT STEP 21600 ENERGY: 21610 1369.5464 1789.4306 667.3189 19.0063 -8861.2563 -75.2137 0.0000 0.0000 4097.4617 -993.7060 311.7769 -329.3274 -809.1814 43722.8227 -878.6298 -695.8893 ENERGY: 21620 1411.1329 1742.4726 666.3112 25.7033 -8844.1574 -54.4820 0.0000 0.0000 4060.1598 -992.8596 308.9386 792.4879 289.2163 43641.7429 -306.1992 -141.2442 ENERGY: 21630 1389.9661 1781.4179 657.7191 25.3129 -8883.7650 -52.6086 0.0000 0.0000 4093.6508 -988.3069 311.4869 131.1833 -80.0742 43621.8851 -184.0790 4.4701 ENERGY: 21640 1375.0644 1774.0089 642.1410 25.0367 -8883.5014 -30.8913 0.0000 0.0000 4105.3561 -992.7856 312.3776 230.5749 225.3802 43613.7634 149.6878 300.9859 ENERGY: 21650 1384.1797 1752.6411 664.6912 26.8940 -8915.5685 -42.4874 0.0000 0.0000 4136.0905 -993.5594 314.7162 -654.6098 -482.0033 43653.5566 -240.3450 -150.9032 ENERGY: 21660 1375.6549 1733.8921 667.5109 19.4667 -8912.9286 -52.3816 0.0000 0.0000 4178.9141 -989.8715 317.9746 -356.2649 -229.4560 43630.9967 -430.1639 -322.4595 ENERGY: 21670 1408.2381 1811.4567 681.6427 23.3928 -8858.4128 -84.6345 0.0000 0.0000 4025.4871 -992.8300 306.3003 -630.6312 -687.2784 43605.2556 -433.7162 -349.8166 ENERGY: 21680 1414.6597 1728.0600 654.6835 20.1614 -8864.0199 -92.2702 0.0000 0.0000 4138.3392 -1000.3863 314.8873 -307.6513 -765.1326 43492.8158 -679.4187 -569.7031 ENERGY: 21690 1383.4102 1788.9846 662.3435 23.6896 -8943.8827 -24.2736 0.0000 0.0000 4104.8993 -1004.8290 312.3428 1243.4693 297.5639 43308.4484 -488.2372 -301.4899 TIMING: 21700 CPU: 163.895, 0.091059/step Wall: 163.895, 0.091059/step, 0.462883 hours remaining, 11296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21700 1408.0739 1722.3865 663.8921 21.8521 -8892.5441 0.8337 0.0000 0.0000 4074.1065 -1001.3994 309.9998 1814.2285 780.1111 43193.2088 856.4901 1075.1756 WRITING COORDINATES TO DCD FILE AT STEP 21700 ENERGY: 21710 1417.5808 1744.6567 653.6167 19.9230 -8868.7698 -10.7872 0.0000 0.0000 4048.6726 -995.1072 308.0645 1489.1079 794.7098 43254.3342 220.2086 503.9794 ENERGY: 21720 1425.2218 1740.8502 659.3445 24.7049 -8851.0612 -88.5532 0.0000 0.0000 4107.5530 -981.9401 312.5447 -485.4500 -693.1746 43465.9888 206.2776 370.6643 ENERGY: 21730 1409.4397 1806.7945 652.2269 21.7119 -8861.9602 -81.6845 0.0000 0.0000 4082.7775 -970.6941 310.6596 -1404.0909 -1091.3909 43546.8095 -1248.8143 -1051.7491 ENERGY: 21740 1424.4023 1787.0266 679.5540 26.1625 -8888.2482 -53.9520 0.0000 0.0000 4046.9608 -978.0939 307.9343 -541.9864 -28.9399 43443.6059 -251.0529 -149.1286 ENERGY: 21750 1415.4262 1779.6229 669.4287 24.0910 -8909.8919 -18.6907 0.0000 0.0000 4067.9545 -972.0593 309.5317 -452.1991 398.4598 43381.0862 -5.8364 127.4952 ENERGY: 21760 1392.0266 1763.1125 679.3290 26.1831 -8919.0144 3.1603 0.0000 0.0000 4082.5936 -972.6094 310.6456 -244.5792 447.1137 43411.7915 810.7286 891.9464 ENERGY: 21770 1416.4774 1763.7983 670.4747 27.2422 -8918.5158 -10.2055 0.0000 0.0000 4068.0769 -982.6517 309.5410 -1018.5338 -453.9534 43517.7804 -251.1307 -195.1694 ENERGY: 21780 1425.4688 1756.7477 668.9975 25.1832 -8917.2983 -29.9513 0.0000 0.0000 4082.2461 -988.6065 310.6191 163.5654 201.5265 43573.1236 -258.2805 -113.9461 ENERGY: 21790 1423.5316 1808.4332 652.6778 27.0815 -8916.0394 -59.3196 0.0000 0.0000 4069.2983 -994.3367 309.6339 24.2978 -200.8931 43639.0087 -94.5322 51.7515 TIMING: 21800 CPU: 172.915, 0.0902026/step Wall: 172.915, 0.0902026/step, 0.456024 hours remaining, 11296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21800 1393.5342 1733.7512 655.9605 27.6195 -8879.8590 -49.3023 0.0000 0.0000 4120.7218 -997.5741 313.5468 370.0091 137.9868 43683.4750 -484.9348 -269.7915 WRITING COORDINATES TO DCD FILE AT STEP 21800 ENERGY: 21810 1376.9112 1748.6103 667.4699 25.0815 -8881.6053 -57.2382 0.0000 0.0000 4123.7091 -997.0614 313.7741 156.6851 50.2881 43688.8995 191.0144 337.3270 ENERGY: 21820 1404.5549 1744.8171 646.5314 22.0461 -8882.1857 -20.8523 0.0000 0.0000 4080.7629 -1004.3255 310.5063 -389.7861 -495.1869 43717.1178 -613.7564 -451.6984 ENERGY: 21830 1423.2095 1779.1176 642.3715 26.7211 -8919.3267 3.1905 0.0000 0.0000 4044.2701 -1000.4463 307.7295 936.9193 996.8469 43701.1250 354.9218 519.4195 ENERGY: 21840 1430.4958 1757.2708 638.6137 25.5597 -8869.1810 -54.7664 0.0000 0.0000 4073.7148 -998.2926 309.9700 -820.7040 -637.6601 43849.5830 255.3227 381.0211 ENERGY: 21850 1417.9152 1767.5800 637.4026 19.6998 -8837.9989 -88.8758 0.0000 0.0000 4096.3306 -987.9464 311.6908 -827.3260 -800.0014 43928.6355 -770.0438 -703.4542 ENERGY: 21860 1396.0785 1795.5257 643.4639 24.4452 -8868.3725 -98.6229 0.0000 0.0000 4109.1320 -998.3501 312.6649 368.4917 52.3800 43928.2978 -251.1849 -147.1154 ENERGY: 21870 1393.9035 1814.5863 648.7188 21.4915 -8829.0823 -104.6613 0.0000 0.0000 4057.1370 -997.9065 308.7086 199.1808 -460.3813 43940.1209 -320.5142 -159.7471 ENERGY: 21880 1409.0654 1755.6933 659.2107 29.0583 -8866.0586 -79.0184 0.0000 0.0000 4093.1532 -998.8962 311.4491 1017.6106 231.6874 43876.1833 -330.4056 -135.8561 ENERGY: 21890 1416.4591 1746.5917 663.5517 22.7680 -8870.2228 -51.6852 0.0000 0.0000 4073.0709 -999.4667 309.9210 224.5680 -443.2217 43844.6348 -370.6855 -159.5545 TIMING: 21900 CPU: 182.087, 0.0917131/step Wall: 182.087, 0.0917131/step, 0.461113 hours remaining, 11296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21900 1429.1334 1736.4251 653.3008 22.9414 -8900.5753 -2.4417 0.0000 0.0000 4066.6436 -994.5727 309.4319 1294.2688 874.1964 43726.7517 -165.6279 89.8803 WRITING COORDINATES TO DCD FILE AT STEP 21900 ENERGY: 21910 1442.1847 1739.2001 651.8974 28.9517 -8914.0485 13.5208 0.0000 0.0000 4040.9570 -997.3368 307.4774 179.9727 495.3270 43729.0998 653.9862 832.6312 ENERGY: 21920 1440.4712 1745.3808 656.4400 25.0907 -8895.3106 -43.9147 0.0000 0.0000 4071.1139 -1000.7287 309.7721 -1409.8636 -620.1313 43860.9150 -168.1123 -81.8435 ENERGY: 21930 1458.8442 1735.3180 643.8412 27.9501 -8882.1326 -57.0814 0.0000 0.0000 4071.4577 -1001.8027 309.7982 -1460.9493 -560.7569 43909.5541 -564.5345 -564.2421 ENERGY: 21940 1443.6058 1786.3546 645.5410 20.4638 -8883.8828 -70.1837 0.0000 0.0000 4065.4935 -992.6077 309.3444 -308.7331 22.8003 43895.7523 72.9839 107.4734 ENERGY: 21950 1445.0978 1786.5380 653.3181 28.1744 -8948.3093 -26.3234 0.0000 0.0000 4070.8115 -990.6928 309.7491 -309.9100 -639.6625 43903.4755 -492.1077 -405.7937 ENERGY: 21960 1437.8774 1828.7823 658.9362 24.7455 -8979.3710 19.4597 0.0000 0.0000 4026.7652 -982.8047 306.3976 1549.8877 718.8175 43852.5331 -105.5410 128.7242 ENERGY: 21970 1426.3714 1736.7003 662.0277 24.7602 -8968.7671 19.1145 0.0000 0.0000 4116.3115 -983.4815 313.2112 895.3138 -87.1660 43880.2841 28.5432 257.7391 ENERGY: 21980 1428.5780 1775.8960 659.5881 23.0037 -8966.7168 -12.4464 0.0000 0.0000 4108.1027 -983.9947 312.5866 -176.2717 -841.7558 43896.1766 -884.1169 -610.5933 ENERGY: 21990 1406.3084 1779.7579 669.6825 24.6253 -8973.0400 4.9558 0.0000 0.0000 4115.1864 -972.5236 313.1256 91.3017 -16.7775 43781.2082 -717.3770 -492.6746 TIMING: 22000 CPU: 191.23, 0.0914308/step Wall: 191.23, 0.0914308/step, 0.457154 hours remaining, 11296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 1402.7236 1734.0671 663.8997 23.6462 -9015.2439 85.6439 0.0000 0.0000 4133.4399 -971.8235 314.5145 -193.2876 291.4015 43656.7928 459.3609 589.5410 WRITING COORDINATES TO DCD FILE AT STEP 22000 ENERGY: 22010 1392.8534 1782.4644 674.1808 20.1717 -9042.7375 84.2116 0.0000 0.0000 4110.2997 -978.5558 312.7537 -174.5908 425.1739 43649.2816 87.8846 155.2633 ENERGY: 22020 1416.5320 1805.3912 672.1451 24.8215 -8987.8167 66.4996 0.0000 0.0000 4030.8867 -971.5405 306.7112 -462.1704 170.5335 43715.2219 849.7128 944.2841 ENERGY: 22030 1393.6731 1791.5369 666.6741 18.2767 -8845.7249 -26.5689 0.0000 0.0000 4032.3695 -969.7636 306.8240 -970.4313 -568.2809 43795.1819 -474.4201 -399.7696 ENERGY: 22040 1409.8582 1799.3490 674.0389 28.7718 -8839.7799 -61.3856 0.0000 0.0000 4013.2303 -975.9173 305.3677 371.4640 543.8890 43811.1750 113.1440 217.3509 ENERGY: 22050 1441.0461 1756.7483 651.7977 20.3150 -8846.2454 -98.0624 0.0000 0.0000 4097.0110 -977.3896 311.7426 -699.6151 -887.4484 43881.6812 -354.2558 -193.9866 ENERGY: 22060 1426.9455 1777.4758 683.4833 26.3611 -8850.9023 -63.1155 0.0000 0.0000 4032.1875 -967.5645 306.8102 -27.4911 -435.5965 43787.9018 -1425.0252 -1232.7291 ENERGY: 22070 1435.9817 1730.8739 679.2164 17.9854 -8885.6520 -36.0431 0.0000 0.0000 4088.6087 -969.0290 311.1033 1897.4833 1598.7020 43619.3274 728.8010 931.7219 ENERGY: 22080 1430.9049 1792.9976 696.6026 19.8890 -8844.9441 -73.7225 0.0000 0.0000 4008.5677 -969.7048 305.0129 -561.5023 -735.8552 43676.5463 450.4032 655.5457 ENERGY: 22090 1438.5966 1766.7113 690.1234 21.5590 -8855.5201 -68.3288 0.0000 0.0000 4023.2252 -983.6336 306.1282 -756.4242 -662.1735 43665.2655 -1071.1251 -939.1409 TIMING: 22100 CPU: 200.359, 0.0912931/step Wall: 200.359, 0.0912931/step, 0.45393 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22100 1432.6466 1814.5128 682.5524 24.7159 -8943.5974 -18.4961 0.0000 0.0000 4027.9620 -979.7039 306.4886 9.4126 584.8413 43528.8786 106.6524 287.9178 WRITING COORDINATES TO DCD FILE AT STEP 22100 ENERGY: 22110 1464.6466 1750.6524 679.9641 20.1775 -8922.3845 -27.1340 0.0000 0.0000 4056.4921 -977.5858 308.6595 -795.1540 -182.2049 43523.0387 351.1966 403.6733 ENERGY: 22120 1431.0654 1797.6546 670.8313 25.3472 -8918.7012 -27.8740 0.0000 0.0000 4045.3858 -976.2910 307.8144 -405.8846 18.9346 43503.9185 -405.2762 -341.6845 ENERGY: 22130 1406.2254 1803.3649 685.4193 20.3289 -8888.3937 -32.6148 0.0000 0.0000 4030.8120 -974.8581 306.7055 1105.7189 996.1530 43514.3601 778.4304 909.5941 ENERGY: 22140 1429.8412 1779.4676 676.1133 24.9566 -8816.7363 -83.3729 0.0000 0.0000 4017.6178 -972.1126 305.7016 -655.5204 -1076.1457 43708.8194 -305.7226 -188.1973 ENERGY: 22150 1430.3312 1768.1575 678.6465 25.0054 -8795.5387 -101.8183 0.0000 0.0000 4022.1984 -973.0181 306.0501 262.2989 -361.6582 43746.9926 -969.2417 -746.2526 ENERGY: 22160 1395.4412 1783.6857 676.4196 27.4446 -8807.2637 -111.0685 0.0000 0.0000 4055.3434 -979.9977 308.5721 722.4674 22.0343 43717.3359 -65.7957 87.0402 ENERGY: 22170 1384.6508 1777.2548 691.3496 23.8380 -8789.4406 -110.2816 0.0000 0.0000 4049.6900 -972.9390 308.1419 -348.3724 -937.9641 43714.4669 -656.2650 -443.6750 ENERGY: 22180 1374.3121 1757.3596 666.6007 20.5253 -8838.8474 -64.1812 0.0000 0.0000 4114.6730 -969.5579 313.0865 1266.6375 753.2684 43582.8134 -335.7286 -156.5908 ENERGY: 22190 1384.4068 1745.4218 663.2800 24.2655 -8853.3886 -42.4778 0.0000 0.0000 4104.2308 -974.2616 312.2920 356.9610 229.0808 43563.0098 481.4838 645.7318 TIMING: 22200 CPU: 209.528, 0.0916944/step Wall: 209.528, 0.0916944/step, 0.453378 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22200 1403.5797 1802.9547 668.0722 23.6816 -8887.5916 -72.2841 0.0000 0.0000 4080.1415 -981.4459 310.4590 -132.7885 -223.1972 43608.4731 -190.8100 -65.2779 WRITING COORDINATES TO DCD FILE AT STEP 22200 ENERGY: 22210 1390.6222 1792.9657 660.7292 23.8865 -8838.4946 -76.7197 0.0000 0.0000 4060.5270 -986.4837 308.9665 348.4862 208.7129 43625.0106 38.1630 104.9277 ENERGY: 22220 1411.1566 1756.5762 646.5417 22.4080 -8847.6558 -72.2605 0.0000 0.0000 4092.3118 -990.9221 311.3850 209.6135 -19.9801 43669.0162 -36.7923 141.3651 ENERGY: 22230 1417.7704 1787.9887 657.1848 22.9826 -8830.4739 -79.0443 0.0000 0.0000 4042.0256 -981.5661 307.5588 754.9448 220.5979 43702.3898 27.2838 94.4912 ENERGY: 22240 1422.4546 1735.1564 652.2119 25.0449 -8823.5691 -88.6362 0.0000 0.0000 4097.9902 -979.3474 311.8171 893.3958 131.0657 43803.8203 330.1046 484.6351 ENERGY: 22250 1438.1319 1797.7637 654.7646 29.3397 -8820.7295 -134.4382 0.0000 0.0000 4050.2074 -984.9603 308.1813 102.8378 -933.9224 43902.4428 -715.7929 -504.5342 ENERGY: 22260 1444.2988 1777.3885 646.9226 19.9561 -8795.8864 -98.5434 0.0000 0.0000 4023.3216 -982.5422 306.1356 486.2030 -400.6804 43849.0414 -914.0150 -752.9155 ENERGY: 22270 1408.2332 1811.7513 667.8544 21.2722 -8873.2508 -55.0326 0.0000 0.0000 4046.2093 -972.9630 307.8771 895.9283 259.5446 43741.1419 -235.2945 -6.1556 ENERGY: 22280 1414.1123 1772.8901 668.7568 19.3994 -8900.8938 -3.9927 0.0000 0.0000 4054.7308 -974.9971 308.5255 322.6940 -96.2748 43637.2896 253.2094 376.5894 ENERGY: 22290 1398.8407 1770.6311 660.8116 25.5071 -8943.4512 9.8940 0.0000 0.0000 4099.5089 -978.2577 311.9327 -34.5692 -114.1554 43577.5923 -519.1923 -351.3381 TIMING: 22300 CPU: 218.647, 0.0911853/step Wall: 218.647, 0.0911853/step, 0.448328 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22300 1404.5641 1797.6028 669.1256 22.2826 -8912.7903 20.9896 0.0000 0.0000 4023.8259 -974.3997 306.1739 791.7787 621.7669 43516.8527 696.0643 744.2197 WRITING COORDINATES TO DCD FILE AT STEP 22300 ENERGY: 22310 1383.9039 1753.7578 647.4661 23.2523 -8912.0842 -34.2437 0.0000 0.0000 4166.7819 -971.1659 317.0515 -144.7049 -349.1058 43578.9530 -141.2682 -25.3731 ENERGY: 22320 1354.1865 1832.0035 650.7834 27.0522 -8863.3644 -57.3353 0.0000 0.0000 4092.2355 -964.4385 311.3792 307.6443 -272.0614 43578.9166 -481.5758 -351.1938 ENERGY: 22330 1375.0805 1784.6283 645.6551 24.6161 -8853.2999 -52.2353 0.0000 0.0000 4116.0466 -959.5085 313.1910 1289.1110 706.6738 43538.8992 270.8274 385.1274 ENERGY: 22340 1363.7988 1787.3931 652.4853 25.0744 -8855.5266 -96.4150 0.0000 0.0000 4154.1822 -969.0077 316.0928 -64.7844 -748.8805 43603.1032 -200.9095 -19.5789 ENERGY: 22350 1376.6001 1791.7400 663.7172 22.5524 -8873.1326 -66.3379 0.0000 0.0000 4112.6746 -972.1861 312.9345 576.7428 -266.5487 43562.8424 -572.2376 -467.4633 ENERGY: 22360 1372.9560 1776.3600 652.7657 23.5699 -8906.1904 -27.1211 0.0000 0.0000 4139.9306 -967.7293 315.0084 1107.2806 319.5560 43500.5217 -49.0840 155.2871 ENERGY: 22370 1416.8801 1772.6207 654.8625 25.4926 -8867.8013 -24.9601 0.0000 0.0000 4065.1877 -957.7178 309.3212 1352.1570 468.4046 43544.3740 239.2073 397.3190 ENERGY: 22380 1416.6437 1768.0708 657.2674 26.9759 -8889.1144 -23.3181 0.0000 0.0000 4089.5880 -953.8867 311.1778 193.2498 -623.9406 43652.2338 -340.5863 -199.3181 ENERGY: 22390 1412.8032 1812.0749 664.6324 23.4338 -8870.2111 -20.4496 0.0000 0.0000 4034.3615 -943.3550 306.9756 1020.0992 191.4347 43675.1552 -348.3257 -146.1532 TIMING: 22400 CPU: 227.719, 0.0907217/step Wall: 227.719, 0.0907217/step, 0.443528 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22400 1391.9747 1821.9614 665.5995 26.0112 -8879.1424 -17.1121 0.0000 0.0000 4061.1116 -929.5962 309.0110 433.4242 -99.4821 43714.3965 -119.8913 49.3888 WRITING COORDINATES TO DCD FILE AT STEP 22400 ENERGY: 22410 1413.5032 1762.6983 654.5086 25.2720 -8853.3012 -11.2256 0.0000 0.0000 4077.7107 -930.8341 310.2740 39.0800 -50.9391 43742.2617 -155.5918 5.4694 ENERGY: 22420 1415.6911 1832.4167 646.9771 28.2900 -8845.5673 -51.1624 0.0000 0.0000 4045.2236 -928.1311 307.8021 -687.3553 -723.0934 43757.3966 -592.0263 -532.7980 ENERGY: 22430 1407.6437 1775.3407 641.9476 26.2215 -8905.8822 -49.7644 0.0000 0.0000 4177.6994 -926.7936 317.8822 -107.1466 -251.4020 43679.1931 -389.1329 -287.9577 ENERGY: 22440 1370.6919 1772.5098 659.1866 21.3484 -8862.6116 -9.0490 0.0000 0.0000 4120.9070 -927.0170 313.5609 706.8717 -4.7712 43522.5146 -248.6828 -166.9969 ENERGY: 22450 1385.3895 1780.1956 671.8342 21.0820 -8920.0020 19.0182 0.0000 0.0000 4110.9099 -931.5725 312.8002 1627.3474 452.2385 43403.2109 99.7834 222.4733 ENERGY: 22460 1399.7539 1805.8154 674.3296 22.6088 -8913.5087 46.0800 0.0000 0.0000 4035.8493 -929.0717 307.0888 2477.5868 896.1399 43338.5014 461.4309 694.0414 ENERGY: 22470 1412.5589 1764.1756 674.6095 28.1428 -8894.0901 -3.3171 0.0000 0.0000 4094.7249 -923.1957 311.5687 2060.4397 508.8856 43401.8760 489.3285 692.3928 ENERGY: 22480 1384.3649 1763.5864 663.4727 27.4244 -8851.8426 -45.1592 0.0000 0.0000 4132.9165 -925.2370 314.4747 940.9195 -247.8650 43583.5017 -245.2448 -19.5984 ENERGY: 22490 1365.2541 1794.6850 681.4951 23.3399 -8817.5081 -62.6876 0.0000 0.0000 4095.1752 -920.2464 311.6029 457.5490 -300.7387 43685.4663 -424.3788 -270.3259 TIMING: 22500 CPU: 236.719, 0.0899991/step Wall: 236.719, 0.0899991/step, 0.437496 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22500 1403.9157 1791.9720 669.7305 18.1769 -8847.2048 -65.0487 0.0000 0.0000 4116.3511 -912.1072 313.2142 91.9698 -219.1057 43696.5376 -583.5592 -465.4859 WRITING COORDINATES TO DCD FILE AT STEP 22500 ENERGY: 22510 1412.4675 1799.3462 669.1534 24.2484 -8848.0335 -33.5498 0.0000 0.0000 4050.7161 -925.6517 308.2200 441.9209 173.7759 43652.3881 112.4860 164.7008 ENERGY: 22520 1389.0105 1794.3484 663.3232 26.9312 -8865.3064 -33.3982 0.0000 0.0000 4093.9216 -931.1697 311.5075 344.5284 -327.6095 43598.1220 -37.9566 6.2409 ENERGY: 22530 1379.6893 1828.2365 664.4721 22.2918 -8878.5350 -39.5299 0.0000 0.0000 4100.1180 -923.2572 311.9790 1141.2846 -74.4404 43504.2439 -485.0948 -370.7476 ENERGY: 22540 1411.0186 1781.4141 671.2636 20.0155 -8894.4157 -37.2047 0.0000 0.0000 4119.4190 -928.4896 313.4476 2731.0003 1091.1209 43418.4695 767.2190 942.8544 ENERGY: 22550 1406.1771 1829.8322 660.5128 23.2868 -8844.1467 -72.9174 0.0000 0.0000 4065.7283 -931.5269 309.3623 907.1777 -758.9449 43498.5418 -220.6325 -6.4792 ENERGY: 22560 1400.6854 1775.0046 675.2536 30.0105 -8827.5133 -89.9442 0.0000 0.0000 4105.9516 -930.5519 312.4229 2063.1786 565.5746 43527.3108 -350.4572 -156.1408 ENERGY: 22570 1392.3842 1693.4495 692.9759 25.1498 -8844.8120 -83.2445 0.0000 0.0000 4189.9989 -934.0982 318.8181 984.5117 -197.6633 43591.7421 31.7707 209.3527 ENERGY: 22580 1407.1358 1834.5373 668.9912 20.5352 -8866.9015 -69.0193 0.0000 0.0000 4066.1372 -938.5841 309.3934 609.7160 -575.0972 43617.9589 -932.7245 -802.9969 ENERGY: 22590 1376.6755 1835.8999 671.4311 23.4694 -8878.9696 -12.1402 0.0000 0.0000 4050.6250 -933.0088 308.2131 1384.6543 513.3576 43530.6420 -79.4143 91.8977 TIMING: 22600 CPU: 245.797, 0.0907806/step Wall: 245.797, 0.0907806/step, 0.438773 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22600 1348.6883 1818.5267 665.8071 34.7851 -8908.7273 -27.6719 0.0000 0.0000 4133.0703 -935.5215 314.4864 482.3162 -254.9969 43486.8588 143.0157 303.0735 WRITING COORDINATES TO DCD FILE AT STEP 22600 ENERGY: 22610 1373.3594 1788.5129 672.4892 22.5175 -8973.8262 -3.1277 0.0000 0.0000 4188.5554 -931.5195 318.7082 804.6439 206.3940 43449.0416 -318.7593 -241.8225 ENERGY: 22620 1379.1070 1832.6071 667.9231 22.6988 -8946.9058 3.3927 0.0000 0.0000 4103.6407 -937.5364 312.2471 1341.6482 639.9133 43442.4932 755.1191 910.3599 ENERGY: 22630 1406.7882 1793.9448 661.0329 27.0710 -8884.1476 -70.6462 0.0000 0.0000 4124.0953 -941.8615 313.8035 -339.9448 -1258.5306 43504.6668 -471.1416 -421.2104 ENERGY: 22640 1374.1060 1778.9146 656.0695 22.5576 -8880.3558 -39.2132 0.0000 0.0000 4145.8640 -942.0573 315.4598 1822.2468 598.5195 43370.5678 -808.5877 -670.6004 ENERGY: 22650 1354.6074 1850.6125 660.6824 30.4260 -8907.4864 -26.9434 0.0000 0.0000 4101.4396 -936.6619 312.0796 3039.9111 1348.1145 43294.8358 1070.3767 1246.9533 ENERGY: 22660 1393.0897 1801.2328 672.0165 22.8752 -8868.3751 -72.9253 0.0000 0.0000 4120.5143 -931.5718 313.5310 471.5675 -1090.0613 43403.7937 -492.2277 -235.9428 ENERGY: 22670 1378.0098 1809.4851 659.7254 31.3433 -8833.1312 -66.7118 0.0000 0.0000 4092.2557 -929.0237 311.3808 2084.4336 912.9640 43379.7237 -401.8386 -168.4381 ENERGY: 22680 1389.6042 1792.9786 668.9724 27.2582 -8844.5764 -55.1880 0.0000 0.0000 4086.9809 -933.9701 310.9794 772.1245 20.4672 43501.8543 806.2040 934.3910 ENERGY: 22690 1387.0992 1835.4659 676.3874 23.6277 -8812.9557 -90.6975 0.0000 0.0000 4052.4235 -928.6495 308.3499 -443.7119 -888.7477 43633.0597 -984.4022 -840.6509 TIMING: 22700 CPU: 254.925, 0.0912748/step Wall: 254.925, 0.0912748/step, 0.438626 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22700 1373.6743 1800.5873 658.8238 20.2482 -8787.2548 -96.0976 0.0000 0.0000 4102.1394 -927.8796 312.1328 1127.0702 625.7487 43652.6396 214.4966 239.9255 WRITING COORDINATES TO DCD FILE AT STEP 22700 ENERGY: 22710 1387.7233 1800.9269 656.7047 28.3912 -8782.3672 -119.5782 0.0000 0.0000 4107.6815 -920.5178 312.5545 -4.4459 -644.2126 43703.1339 -42.1283 32.5168 ENERGY: 22720 1394.1071 1775.8766 660.0505 30.1851 -8773.0206 -78.5241 0.0000 0.0000 4073.5519 -917.7735 309.9576 1366.0014 55.0718 43648.7126 -605.1471 -539.9186 ENERGY: 22730 1364.0368 1792.1774 649.3879 25.0540 -8848.2966 -38.3421 0.0000 0.0000 4135.3843 -920.5983 314.6624 2446.5823 874.5623 43585.5528 401.0405 576.9649 ENERGY: 22740 1397.2007 1810.9456 639.0709 25.7229 -8861.5886 -67.1164 0.0000 0.0000 4141.7518 -914.0131 315.1469 933.3169 -765.6911 43634.1700 -339.3682 -90.3070 ENERGY: 22750 1339.7255 1796.6798 648.0584 24.2316 -8862.5714 -36.0531 0.0000 0.0000 4174.1862 -915.7430 317.6149 1289.8330 -70.5487 43569.5576 -678.9399 -526.4282 ENERGY: 22760 1329.2426 1799.4946 662.1379 26.9093 -8924.1999 9.7000 0.0000 0.0000 4189.8469 -906.8686 318.8065 1928.7625 631.5960 43451.7403 355.6621 542.8123 ENERGY: 22770 1376.1754 1818.0431 647.0228 36.0688 -8950.4199 -1.3087 0.0000 0.0000 4171.6561 -902.7625 317.4224 809.9071 -474.1949 43436.3216 -150.2256 -56.1125 ENERGY: 22780 1401.9196 1824.5811 654.6486 24.5505 -8921.8807 4.6728 0.0000 0.0000 4100.8222 -910.6858 312.0326 2324.2834 1144.6505 43360.3992 239.8332 374.2518 ENERGY: 22790 1354.6299 1772.4374 652.8595 26.1429 -8845.9572 -9.4127 0.0000 0.0000 4123.7932 -925.5070 313.7805 2034.4119 791.9696 43453.2486 1032.3120 1138.8831 TIMING: 22800 CPU: 264.125, 0.0920078/step Wall: 264.125, 0.0920078/step, 0.439593 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22800 1376.1817 1813.8394 654.4452 25.6086 -8825.4983 -71.6412 0.0000 0.0000 4093.9421 -933.1225 311.5091 31.4187 -1467.3403 43700.1159 -811.7319 -718.0483 WRITING COORDINATES TO DCD FILE AT STEP 22800 ENERGY: 22810 1344.5159 1809.1999 645.0279 25.8691 -8803.4138 -99.3300 0.0000 0.0000 4145.8771 -932.2540 315.4608 1458.6941 -12.5685 43706.8569 -968.9974 -791.5691 ENERGY: 22820 1375.7289 1798.3458 642.8419 26.5955 -8803.9245 -108.2049 0.0000 0.0000 4142.6143 -926.0030 315.2126 1503.7707 92.1639 43693.2683 329.1622 504.1162 ENERGY: 22830 1372.6225 1762.3742 662.5824 24.3932 -8751.3509 -107.0930 0.0000 0.0000 4113.8794 -922.5922 313.0261 -468.1408 -1714.8356 43705.8424 -1196.1229 -1092.5940 ENERGY: 22840 1357.8975 1765.7985 677.7439 20.1136 -8857.7315 -36.9651 0.0000 0.0000 4154.3579 -918.7852 316.1061 3580.6045 1981.4058 43442.8698 123.2795 253.8618 ENERGY: 22850 1379.8148 1837.4616 680.0982 30.8380 -8903.2455 -65.9744 0.0000 0.0000 4126.8913 -914.1160 314.0162 1646.2393 -31.7842 43448.1681 1145.2909 1304.3802 ENERGY: 22860 1385.5357 1818.0390 653.3484 18.3548 -8818.4254 -72.0313 0.0000 0.0000 4102.2265 -912.9522 312.1395 1405.6958 -204.8770 43463.6282 -992.7088 -782.1850 ENERGY: 22870 1379.2525 1825.3370 658.1477 28.6443 -8829.8766 -68.1494 0.0000 0.0000 4100.3176 -906.3270 311.9942 2724.6539 1454.7124 43424.8189 889.5332 1014.8279 ENERGY: 22880 1421.0157 1773.5226 653.8172 27.9105 -8849.1182 -73.4494 0.0000 0.0000 4131.5051 -914.7964 314.3673 -402.5457 -1406.6523 43586.1453 -323.8888 -155.9698 ENERGY: 22890 1390.0329 1795.2418 645.3470 21.2735 -8864.6745 -16.7376 0.0000 0.0000 4113.8600 -915.6569 313.0247 1440.6018 422.8155 43586.6381 -666.7510 -630.2351 TIMING: 22900 CPU: 273.252, 0.0912616/step Wall: 273.252, 0.0912616/step, 0.433493 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22900 1372.3653 1806.9992 661.8542 31.5549 -8884.9532 -2.2612 0.0000 0.0000 4093.8164 -920.6245 311.4995 1417.6540 399.1838 43669.7126 751.3504 921.1733 WRITING COORDINATES TO DCD FILE AT STEP 22900 ENERGY: 22910 1407.5710 1800.2934 659.2741 20.4115 -8870.9440 -9.7388 0.0000 0.0000 4081.4190 -911.7137 310.5562 294.1565 -798.9004 43787.6980 -627.2149 -490.2363 ENERGY: 22920 1380.3136 1796.8826 653.4709 29.6628 -8884.0534 0.3481 0.0000 0.0000 4115.0161 -908.3593 313.1126 1349.0545 254.1576 43810.6115 -522.1830 -389.8611 ENERGY: 22930 1381.2091 1792.9534 639.5056 23.4681 -8885.3280 -58.9247 0.0000 0.0000 4196.4024 -910.7141 319.3053 1346.7472 254.9860 43834.5816 375.1607 549.4866 ENERGY: 22940 1388.9952 1792.8545 659.5921 20.3530 -8880.3760 -46.6241 0.0000 0.0000 4143.9747 -921.2307 315.3161 -487.7678 -1627.4335 43894.9854 -1190.4522 -1074.9754 ENERGY: 22950 1366.6652 1802.8079 659.4859 21.3779 -8903.8735 13.2656 0.0000 0.0000 4111.8677 -928.4032 312.8731 1976.7309 783.1717 43747.6121 -654.6748 -509.0427 ENERGY: 22960 1393.5728 1797.8377 655.8814 22.3944 -9002.7564 36.0378 0.0000 0.0000 4169.7601 -927.2724 317.2781 1936.1998 768.7125 43703.2979 1230.7147 1412.6278 ENERGY: 22970 1423.0319 1771.3735 655.6946 25.3224 -8893.4067 0.9693 0.0000 0.0000 4097.2771 -919.7378 311.7629 414.9852 -443.8377 43801.8380 -506.5810 -334.9557 ENERGY: 22980 1386.7833 1764.0652 654.1473 29.0880 -8843.8296 -18.7352 0.0000 0.0000 4118.6548 -909.8261 313.3895 1759.7091 1166.8962 43889.5371 427.7908 547.1298 ENERGY: 22990 1356.2728 1779.4499 657.4359 22.5234 -8829.1119 -57.4806 0.0000 0.0000 4144.5137 -926.3968 315.3571 1.3476 -589.9292 44099.1450 304.3166 383.7008 TIMING: 23000 CPU: 282.47, 0.0921845/step Wall: 282.47, 0.0921846/step, 0.435316 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23000 1397.1054 1832.1891 654.9295 19.9532 -8783.6567 -95.1270 0.0000 0.0000 4056.3690 -918.2375 308.6501 -90.1434 -955.6707 44277.9170 -1500.6323 -1409.0465 WRITING COORDINATES TO DCD FILE AT STEP 23000 ENERGY: 23010 1400.2319 1828.1224 654.7087 26.2391 -8786.0682 -90.1469 0.0000 0.0000 4048.2420 -918.6711 308.0318 1485.6290 555.0506 44232.6986 87.2271 260.0919 ENERGY: 23020 1417.4988 1791.8487 655.3947 23.9670 -8796.8651 -79.1481 0.0000 0.0000 4078.0707 -909.2332 310.3014 492.5394 -448.0815 44226.4954 -175.3367 1.9290 ENERGY: 23030 1400.3015 1815.7985 665.4150 26.2703 -8825.1659 -68.0229 0.0000 0.0000 4071.6645 -913.7390 309.8140 653.8501 -277.8966 44186.9262 -475.8142 -383.6012 ENERGY: 23040 1395.2944 1773.7032 670.3635 20.5233 -8836.9004 -40.4471 0.0000 0.0000 4100.7384 -916.7247 312.0262 1620.3083 586.7636 44126.3998 308.0719 468.1646 ENERGY: 23050 1431.1647 1777.5861 687.0544 25.1278 -8833.3875 -54.6423 0.0000 0.0000 4055.7055 -911.3913 308.5997 340.4586 -728.2713 44154.0194 -274.9712 -113.4930 ENERGY: 23060 1421.9291 1744.2427 672.7316 24.5442 -8827.3222 -21.5231 0.0000 0.0000 4072.7845 -912.6132 309.8992 850.1151 -125.5428 44062.3343 -826.5543 -654.9942 ENERGY: 23070 1396.9533 1805.9750 664.5743 25.1965 -8864.9836 10.5953 0.0000 0.0000 4046.9565 -914.7326 307.9339 1396.7214 467.2434 43954.7666 108.1206 298.4680 ENERGY: 23080 1359.7722 1797.9972 647.5088 27.9369 -8861.0506 22.1830 0.0000 0.0000 4092.1600 -913.4924 311.3735 643.0379 -69.3161 43866.6565 151.3628 341.2685 ENERGY: 23090 1387.1342 1803.8306 660.5554 24.0521 -8846.0161 -15.1024 0.0000 0.0000 4064.4207 -921.1255 309.2628 715.5497 441.6813 43800.0886 -268.5938 -105.1051 TIMING: 23100 CPU: 291.547, 0.0907692/step Wall: 291.547, 0.0907692/step, 0.426111 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23100 1410.9758 1775.1273 665.2478 23.2566 -8817.2893 -48.7765 0.0000 0.0000 4066.7309 -924.7275 309.4386 767.8771 583.3503 43816.3898 1076.9839 1119.7455 WRITING COORDINATES TO DCD FILE AT STEP 23100 ENERGY: 23110 1414.5378 1781.4062 659.9708 23.7715 -8783.4597 -86.5924 0.0000 0.0000 4053.5365 -936.8294 308.4346 -448.9804 -831.7154 43932.6056 -357.5567 -313.5513 ENERGY: 23120 1412.1172 1772.8163 659.8560 25.6346 -8778.3124 -88.2702 0.0000 0.0000 4056.3889 -939.7696 308.6517 859.4800 -152.4939 43904.3715 -738.1155 -679.0846 ENERGY: 23130 1398.1623 1777.3566 670.8213 24.1751 -8781.6084 -83.4204 0.0000 0.0000 4045.7315 -948.7821 307.8407 1245.0507 -80.5504 43835.2247 -190.9461 19.1134 ENERGY: 23140 1361.0384 1742.0090 665.7969 21.1033 -8799.7922 -86.5181 0.0000 0.0000 4146.6182 -949.7445 315.5172 1474.2086 -139.3579 43743.6925 -392.7226 -160.7462 ENERGY: 23150 1375.9657 1826.6229 658.5917 26.5288 -8832.4768 -73.0674 0.0000 0.0000 4058.0724 -959.7627 308.7798 1926.8944 672.8211 43683.2159 65.9932 301.2305 ENERGY: 23160 1377.2983 1735.8301 661.5217 21.6266 -8786.6166 -54.9330 0.0000 0.0000 4081.0712 -964.2016 310.5297 1170.7796 374.0966 43749.7001 525.0848 774.1086 ENERGY: 23170 1391.7672 1764.1941 666.8327 27.9393 -8803.1485 -90.6552 0.0000 0.0000 4088.3162 -954.7542 311.0810 -563.5098 -642.3492 43827.2302 -399.4232 -294.8511 ENERGY: 23180 1380.0986 1739.4291 670.4644 22.0830 -8796.7041 -82.8653 0.0000 0.0000 4111.7103 -955.7840 312.8611 297.6787 346.8249 43807.9041 -174.3087 -109.1398 ENERGY: 23190 1381.4743 1784.5744 673.0637 21.8327 -8791.1762 -97.9547 0.0000 0.0000 4068.4665 -959.7193 309.5706 -313.6550 -425.9028 43834.8198 100.0502 123.8776 TIMING: 23200 CPU: 300.608, 0.0906102/step Wall: 300.608, 0.0906102/step, 0.422848 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23200 1400.6526 1787.3152 661.1960 22.8531 -8809.7082 -94.0172 0.0000 0.0000 4080.5520 -951.1565 310.4902 4.1043 -448.3044 43808.1923 -655.7985 -565.5540 WRITING COORDINATES TO DCD FILE AT STEP 23200 ENERGY: 23210 1403.9638 1805.0770 665.1836 22.2778 -8791.9679 -83.8390 0.0000 0.0000 4037.7720 -941.5327 307.2351 1707.6713 925.0602 43765.5569 256.4419 397.7688 ENERGY: 23220 1403.7068 1767.8574 661.3804 29.3362 -8765.8338 -107.2344 0.0000 0.0000 4062.4134 -948.3739 309.1101 419.3337 -710.4743 43843.8319 90.2121 291.0272 ENERGY: 23230 1362.0879 1813.7817 667.3892 21.0075 -8756.0541 -113.3877 0.0000 0.0000 4053.3542 -951.8212 308.4208 505.1812 -595.6606 43820.4337 -1157.2898 -911.2534 ENERGY: 23240 1386.0190 1780.8600 666.6939 25.3689 -8830.7340 -66.7217 0.0000 0.0000 4081.2168 -957.2971 310.5408 1378.4362 734.1814 43672.9172 229.3701 476.8035 ENERGY: 23250 1423.5747 1782.2242 659.4236 21.3466 -8837.3856 -41.7494 0.0000 0.0000 4044.5811 -947.9847 307.7532 -401.8144 -390.8071 43654.4509 -36.2798 119.1660 ENERGY: 23260 1414.0171 1776.0409 669.9832 28.1192 -8856.0559 -22.6573 0.0000 0.0000 4047.7414 -942.8114 307.9937 89.7081 348.9506 43594.0945 -306.3819 -246.3666 ENERGY: 23270 1373.0451 1798.8231 662.2455 27.6355 -8830.1176 0.4538 0.0000 0.0000 4013.6402 -954.2744 305.3989 853.5874 1159.5721 43589.0775 702.8646 777.0654 ENERGY: 23280 1382.9069 1745.7740 672.3431 24.6797 -8842.4896 -43.7859 0.0000 0.0000 4101.9031 -958.6687 312.1148 -57.2351 -173.2984 43795.5595 476.0888 493.1514 ENERGY: 23290 1379.8999 1810.5028 669.4606 28.3886 -8760.3322 -108.4540 0.0000 0.0000 4034.9398 -945.5946 307.0196 365.6833 -219.7427 43962.4933 -269.3090 -203.8701 TIMING: 23300 CPU: 309.607, 0.0899901/step Wall: 309.607, 0.0899901/step, 0.417454 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23300 1398.1799 1758.4331 675.2409 33.9948 -8722.3518 -145.9677 0.0000 0.0000 4051.8513 -950.6198 308.3064 485.3793 -781.8020 44120.0358 -598.4614 -461.5677 WRITING COORDINATES TO DCD FILE AT STEP 23300 ENERGY: 23310 1414.5386 1785.4790 668.4478 27.7224 -8754.9960 -111.3284 0.0000 0.0000 4030.1109 -940.0256 306.6522 639.8857 -1008.5656 44136.5563 -1016.9367 -813.8095 ENERGY: 23320 1373.2259 1763.8678 686.0909 22.2086 -8781.8750 -107.7267 0.0000 0.0000 4105.0819 -939.1265 312.3567 1800.3508 84.2345 43967.2821 -794.6772 -513.8538 ENERGY: 23330 1378.1622 1805.1431 696.2660 26.8548 -8825.6521 -55.1350 0.0000 0.0000 4034.7040 -939.6569 307.0017 1511.5176 371.3914 43799.1190 265.5727 517.8546 ENERGY: 23340 1411.7234 1711.7309 686.7001 23.6524 -8852.1339 -27.7381 0.0000 0.0000 4113.4425 -932.6228 312.9929 276.3810 -247.9353 43632.9349 -191.6952 -39.5044 ENERGY: 23350 1422.3810 1745.5381 683.7818 25.2502 -8867.8360 4.0185 0.0000 0.0000 4062.6029 -924.2635 309.1245 1626.2058 1430.8502 43531.3755 623.2399 695.3764 ENERGY: 23360 1426.7085 1775.0961 672.9120 28.7525 -8861.8538 -52.6351 0.0000 0.0000 4086.0108 -925.0089 310.9056 315.3327 7.9015 43672.4924 927.2996 1035.0782 ENERGY: 23370 1400.3202 1760.6599 673.4935 25.1133 -8798.4531 -81.5278 0.0000 0.0000 4106.4587 -913.9354 312.4615 -169.4870 -520.1700 43801.6059 -730.8587 -616.0413 ENERGY: 23380 1367.3596 1798.8502 681.2502 24.9341 -8754.2591 -110.4535 0.0000 0.0000 4074.3530 -917.9654 310.0186 732.0596 221.3556 43907.8076 224.5145 325.5553 ENERGY: 23390 1421.8565 1844.6609 678.9818 24.4018 -8760.8852 -140.0875 0.0000 0.0000 4016.1470 -914.9247 305.5896 -1103.9633 -1748.9746 44004.2443 -1126.8073 -966.8449 TIMING: 23400 CPU: 318.656, 0.0904927/step Wall: 318.656, 0.0904927/step, 0.417272 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23400 1434.3379 1811.5303 680.9776 24.7234 -8828.4374 -86.4161 0.0000 0.0000 4059.1238 -904.1604 308.8598 1034.8185 219.4518 43819.6961 -933.0071 -751.8460 WRITING COORDINATES TO DCD FILE AT STEP 23400 ENERGY: 23410 1428.6257 1817.5213 675.0093 26.6287 -8846.0155 -75.1083 0.0000 0.0000 4066.7931 -906.5456 309.4433 705.5368 -31.0658 43674.6130 164.1576 336.3125 ENERGY: 23420 1420.6242 1763.3583 677.9673 27.3123 -8873.5627 -29.8519 0.0000 0.0000 4098.5695 -915.5830 311.8612 912.0198 55.5473 43520.2528 -201.7829 -22.0361 ENERGY: 23430 1386.8906 1757.6905 688.2758 19.7144 -8921.4303 13.1456 0.0000 0.0000 4135.7695 -919.9441 314.6917 1468.6091 612.9336 43418.6854 254.1735 387.5938 ENERGY: 23440 1412.2869 1789.8679 687.3762 22.4317 -8958.8728 2.1468 0.0000 0.0000 4122.0706 -922.6925 313.6494 711.3368 -127.3431 43439.1540 310.3086 493.2265 ENERGY: 23450 1403.8701 1783.9363 681.8457 23.5228 -8956.9034 1.1898 0.0000 0.0000 4143.5323 -919.0064 315.2824 1027.2626 364.0032 43475.6041 -228.3645 -83.4635 ENERGY: 23460 1407.0738 1748.6983 676.2193 23.4732 -8895.8979 1.5445 0.0000 0.0000 4127.2752 -911.6137 314.0454 715.9943 286.8550 43586.9950 359.5938 513.7870 ENERGY: 23470 1392.0687 1803.6963 671.8367 22.5008 -8927.2354 -14.2227 0.0000 0.0000 4136.5217 -914.8341 314.7490 128.2028 -224.6887 43696.9154 -130.4422 -26.8832 ENERGY: 23480 1380.3610 1791.6984 675.7338 23.2823 -8885.6210 -40.3201 0.0000 0.0000 4135.5659 -919.2997 314.6763 -5.9807 -254.0808 43764.3234 -463.8547 -325.9536 ENERGY: 23490 1391.0518 1783.5157 669.9850 28.9655 -8825.3596 -73.3334 0.0000 0.0000 4121.2672 -903.9079 313.5883 219.8495 -144.9794 43788.9144 -127.7836 -52.7307 TIMING: 23500 CPU: 327.78, 0.0912344/step Wall: 327.78, 0.0912344/step, 0.418158 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23500 1403.7785 1779.7677 675.0932 22.6770 -8833.1829 -72.9583 0.0000 0.0000 4115.3283 -909.4963 313.1364 -170.6290 -824.5420 43803.5854 -811.5417 -717.1266 WRITING COORDINATES TO DCD FILE AT STEP 23500 ENERGY: 23510 1373.0761 1838.9761 675.1348 28.4273 -8903.3906 -43.6936 0.0000 0.0000 4115.4846 -915.9852 313.1483 1728.4548 668.4557 43708.0501 29.6049 204.0931 ENERGY: 23520 1397.4266 1784.1545 684.9706 26.4212 -8863.9675 -50.9278 0.0000 0.0000 4102.8915 -919.0309 312.1901 814.4488 -268.7157 43689.0807 232.2786 417.7593 ENERGY: 23530 1389.4247 1768.0733 676.5753 27.8039 -8863.8693 -70.8409 0.0000 0.0000 4150.5812 -922.2517 315.8188 944.8789 118.0391 43691.5679 -335.2281 -152.2420 ENERGY: 23540 1390.3712 1753.3005 676.4114 27.2543 -8814.0459 -68.0004 0.0000 0.0000 4120.5102 -914.1985 313.5307 258.3883 -431.8597 43703.1153 -184.1625 -16.4142 ENERGY: 23550 1386.4084 1803.0944 669.3648 18.7556 -8846.4440 -64.7465 0.0000 0.0000 4116.2681 -917.2990 313.2079 -448.9001 -844.5003 43663.6173 -961.6319 -789.1357 ENERGY: 23560 1417.3921 1848.6863 683.6074 28.1791 -8929.0333 -46.2687 0.0000 0.0000 4072.2708 -925.1664 309.8601 1194.3707 1225.9355 43470.1557 184.8085 319.1008 ENERGY: 23570 1424.2651 1750.7895 683.6135 25.8317 -8872.9025 -38.5306 0.0000 0.0000 4114.0512 -912.8820 313.0392 -44.3304 74.3084 43473.5354 861.7584 922.8831 ENERGY: 23580 1391.6953 1775.5052 687.5571 22.6708 -8925.6188 -34.3522 0.0000 0.0000 4161.9987 -920.5440 316.6875 -629.3441 -886.1994 43479.6906 -1125.8592 -1084.1770 ENERGY: 23590 1371.6253 1831.5235 687.5539 25.8030 -8987.9856 20.5443 0.0000 0.0000 4124.9618 -925.9737 313.8694 2324.2742 1613.2960 43363.1057 524.1372 647.9108 TIMING: 23600 CPU: 336.819, 0.0903919/step Wall: 336.819, 0.0903919/step, 0.411785 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23600 1398.9591 1783.7463 678.4501 19.9147 -8937.6499 0.2823 0.0000 0.0000 4138.8223 -917.4752 314.9240 582.0867 -280.8162 43488.1748 891.9070 1051.9782 WRITING COORDINATES TO DCD FILE AT STEP 23600 ENERGY: 23610 1412.4549 1764.9231 669.5778 27.1607 -8909.0474 -0.9467 0.0000 0.0000 4115.0135 -920.8641 313.1124 -394.7870 -1340.7518 43586.0934 -1292.1896 -1135.5458 ENERGY: 23620 1384.8700 1850.1552 678.4786 25.0139 -8901.1841 -2.4753 0.0000 0.0000 4040.9352 -924.2065 307.4758 1994.4111 779.3837 43501.8722 -255.6328 -97.1065 ENERGY: 23630 1353.0431 1850.6715 674.3098 24.6182 -8929.9089 -30.5961 0.0000 0.0000 4134.3404 -923.5219 314.5830 983.4050 -36.5431 43535.1351 309.2351 580.6497 ENERGY: 23640 1405.2756 1754.4407 678.6566 23.8884 -8897.1809 -78.4776 0.0000 0.0000 4199.1247 -914.2725 319.5125 -285.5454 -815.0223 43603.0193 -758.2939 -577.3013 ENERGY: 23650 1413.1277 1743.2507 665.0940 21.5543 -8866.8994 -50.1457 0.0000 0.0000 4169.4183 -904.6002 317.2521 -246.1542 -352.5093 43536.1203 -642.8649 -536.4911 ENERGY: 23660 1409.4255 1819.6481 671.1675 26.7751 -8940.2039 -26.9459 0.0000 0.0000 4137.9121 -902.2214 314.8548 502.9810 233.3250 43361.9454 -20.1138 87.7449 ENERGY: 23670 1416.1444 1784.5422 653.5955 26.4110 -8914.7336 -20.4213 0.0000 0.0000 4153.6816 -900.7803 316.0547 -251.9838 -465.4597 43275.7806 -343.8559 -208.1743 ENERGY: 23680 1410.8006 1787.4287 656.4580 26.2680 -8933.6391 16.1423 0.0000 0.0000 4133.8823 -902.6592 314.5482 1038.5127 814.1006 43101.4697 134.5172 308.3612 ENERGY: 23690 1428.3146 1746.9126 664.5627 22.6637 -8900.8478 -4.1495 0.0000 0.0000 4138.2931 -904.2506 314.8838 -40.1132 -198.7267 43078.3793 208.2642 289.0775 TIMING: 23700 CPU: 345.932, 0.0911357/step Wall: 345.932, 0.0911357/step, 0.412642 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23700 1412.5787 1853.8972 666.2510 16.6762 -8877.2447 -56.3876 0.0000 0.0000 4084.1284 -900.1007 310.7624 1068.8204 559.2685 43133.6765 -18.7656 152.5153 WRITING COORDINATES TO DCD FILE AT STEP 23700 ENERGY: 23710 1394.4200 1852.0203 682.2288 26.3368 -8864.2767 -123.0225 0.0000 0.0000 4124.4112 -907.8820 313.8275 528.3070 45.3151 43266.0391 305.3688 492.9719 ENERGY: 23720 1409.9568 1832.8770 680.0852 21.9472 -8795.0491 -159.1591 0.0000 0.0000 4104.5543 -904.7877 312.3166 -911.6784 -1124.2537 43477.5749 -955.0750 -772.9367 ENERGY: 23730 1406.2594 1851.7889 679.3511 26.5528 -8718.3533 -153.3190 0.0000 0.0000 4010.2013 -897.5188 305.1372 869.3943 561.1418 43507.3179 -264.7805 -169.6523 ENERGY: 23740 1389.0195 1826.0503 668.8079 21.0781 -8725.6686 -139.0139 0.0000 0.0000 4057.4534 -902.2734 308.7327 -337.3197 -689.1714 43567.6901 43.0618 204.6860 ENERGY: 23750 1372.7858 1810.5497 666.3428 22.4207 -8787.5766 -150.4551 0.0000 0.0000 4161.2598 -904.6729 316.6313 -339.5095 -851.3061 43534.0597 -1223.6897 -1035.8307 ENERGY: 23760 1402.5084 1771.2505 669.0152 20.6103 -8806.6959 -84.8626 0.0000 0.0000 4131.5835 -896.5907 314.3732 1481.6874 1173.4082 43378.1954 463.1600 617.7501 ENERGY: 23770 1425.5636 1771.6967 657.5744 23.9545 -8797.9541 -64.4547 0.0000 0.0000 4090.7395 -892.8802 311.2654 -126.0675 -332.5622 43425.5920 228.4595 408.5877 ENERGY: 23780 1396.8934 1794.2637 651.4685 23.6079 -8837.7387 -55.3648 0.0000 0.0000 4144.7317 -882.1383 315.3737 -274.0925 -485.5514 43407.3850 -806.2548 -680.2671 ENERGY: 23790 1390.4322 1793.1873 654.3364 20.0483 -8866.7205 -33.7260 0.0000 0.0000 4167.2356 -875.2067 317.0860 819.5005 810.7065 43320.6118 22.9940 226.0774 TIMING: 23800 CPU: 355.061, 0.0912817/step Wall: 355.061, 0.0912817/step, 0.410768 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23800 1375.8499 1804.6173 648.2521 23.7255 -8832.2602 -66.5443 0.0000 0.0000 4175.7578 -870.6018 317.7345 -354.5619 -372.9159 43357.1857 423.1825 530.2167 WRITING COORDINATES TO DCD FILE AT STEP 23800 ENERGY: 23810 1391.2837 1762.5993 649.8342 24.1571 -8793.1585 -60.3016 0.0000 0.0000 4153.2924 -872.2933 316.0251 -302.7965 -348.9626 43375.9031 -747.7447 -649.5029 ENERGY: 23820 1412.8589 1832.5345 661.6218 24.1475 -8850.8956 -61.6724 0.0000 0.0000 4112.7262 -868.6792 312.9384 556.5680 124.4587 43360.3023 106.7783 239.1450 ENERGY: 23830 1404.8835 1869.3107 667.3185 22.7247 -8873.0012 -65.3089 0.0000 0.0000 4105.0562 -869.0164 312.3548 -183.7455 -616.9486 43342.5184 -500.4989 -319.3426 ENERGY: 23840 1360.3469 1794.5334 676.2386 22.5990 -8851.6075 -51.5440 0.0000 0.0000 4177.1114 -872.3222 317.8375 1392.4674 1094.3234 43230.7231 93.8184 310.2649 ENERGY: 23850 1400.3294 1776.3666 665.4586 23.0102 -8856.2911 -26.7001 0.0000 0.0000 4131.8084 -886.0180 314.3903 96.2886 59.0444 43266.3527 554.8498 650.1744 ENERGY: 23860 1419.6526 1817.2734 654.5037 26.7033 -8861.2650 -15.3004 0.0000 0.0000 4075.1512 -883.2812 310.0793 -409.4626 -455.2913 43307.2298 -708.8279 -563.6935 ENERGY: 23870 1440.2520 1807.2908 643.4518 22.2656 -8910.8622 -18.4000 0.0000 0.0000 4131.8571 -884.1449 314.3941 1072.5026 850.6621 43282.1277 330.7739 422.7116 ENERGY: 23880 1414.5944 1810.0529 656.8581 25.6762 -8849.3046 -30.9056 0.0000 0.0000 4075.5374 -897.4911 310.1087 -382.9077 -718.7018 43332.0189 -248.7703 -69.3379 ENERGY: 23890 1377.0007 1794.6069 659.7029 24.4090 -8842.6536 -20.8914 0.0000 0.0000 4113.7142 -894.1112 313.0136 978.6824 424.2392 43301.4275 -374.1400 -258.5634 TIMING: 23900 CPU: 364.273, 0.0921202/step Wall: 364.273, 0.0921202/step, 0.411982 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23900 1406.5454 1826.4620 664.9881 23.5446 -8863.6502 -17.9926 0.0000 0.0000 4053.9233 -906.1794 308.4641 1196.1055 680.3710 43355.1935 767.5648 913.4933 WRITING COORDINATES TO DCD FILE AT STEP 23900 ENERGY: 23910 1433.4674 1791.1646 663.9734 21.5843 -8854.1025 -69.0543 0.0000 0.0000 4113.3545 -899.6126 312.9862 401.3783 -174.0486 43510.9893 105.3514 248.6017 ENERGY: 23920 1432.9048 1745.2894 663.2490 24.1742 -8775.1753 -105.1344 0.0000 0.0000 4120.1520 -894.5404 313.5034 62.8396 -531.5033 43667.1550 -681.7536 -606.9941 ENERGY: 23930 1382.3776 1786.7538 675.5206 29.5634 -8783.5078 -92.4834 0.0000 0.0000 4105.8613 -895.9146 312.4160 1301.3466 276.3146 43685.3473 -31.6543 119.6519 ENERGY: 23940 1391.6732 1837.1155 672.5565 24.9223 -8839.5613 -90.3723 0.0000 0.0000 4097.6565 -906.0097 311.7917 420.0984 -845.2123 43725.6365 -695.4405 -536.5885 ENERGY: 23950 1394.6904 1817.7062 673.4810 23.1585 -8812.7900 -76.5935 0.0000 0.0000 4080.4448 -899.9027 310.4821 1665.4076 576.3231 43656.0227 -195.7601 41.8456 ENERGY: 23960 1377.7187 1804.0233 667.0459 18.2075 -8806.3924 -92.1656 0.0000 0.0000 4123.5415 -908.0211 313.7613 417.5596 -395.7107 43641.2165 167.8125 335.5518 ENERGY: 23970 1386.3558 1780.0172 654.8709 18.4020 -8795.3098 -54.6098 0.0000 0.0000 4106.7361 -903.5377 312.4826 165.2674 -445.1338 43587.6155 -756.8665 -614.6935 ENERGY: 23980 1371.3749 1806.9585 663.2694 18.8059 -8855.8511 -6.8506 0.0000 0.0000 4100.1046 -902.1884 311.9780 2086.5971 1441.7774 43450.6769 629.3201 749.5390 ENERGY: 23990 1375.2107 1785.3362 650.6384 24.3033 -8864.3765 -43.2571 0.0000 0.0000 4180.5899 -891.5550 318.1021 375.2924 -97.7270 43514.1579 618.8164 730.2738 TIMING: 24000 CPU: 373.379, 0.0910622/step Wall: 373.379, 0.0910622/step, 0.404721 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 1362.1199 1783.4023 648.0481 24.7550 -8819.6830 -41.5796 0.0000 0.0000 4147.1748 -895.7626 315.5596 403.1651 -182.8345 43559.0218 -705.3807 -620.9344 WRITING COORDINATES TO DCD FILE AT STEP 24000 ENERGY: 24010 1373.0144 1814.3858 659.1986 21.8565 -8836.4520 -57.2247 0.0000 0.0000 4133.4675 -891.7539 314.5166 1261.3459 511.9625 43546.1270 229.9097 341.5702 ENERGY: 24020 1376.3026 1844.0644 669.2589 23.2959 -8835.7152 -69.1434 0.0000 0.0000 4099.3492 -892.5876 311.9205 332.4595 -538.5516 43605.3194 -316.0502 -135.7458 ENERGY: 24030 1369.0431 1797.2636 666.1403 21.6938 -8802.7954 -56.9464 0.0000 0.0000 4114.2662 -891.3347 313.0556 796.0881 -20.9326 43594.4553 -395.2541 -251.5513 ENERGY: 24040 1363.7504 1771.0135 671.4425 24.2939 -8821.9315 -35.9635 0.0000 0.0000 4130.7363 -896.6583 314.3088 1651.6193 800.2027 43572.8961 394.2272 526.3004 ENERGY: 24050 1394.3154 1762.5056 669.5994 19.3277 -8834.3642 -39.4509 0.0000 0.0000 4133.6377 -894.4294 314.5295 1335.7280 145.2034 43648.1496 265.9032 416.6453 ENERGY: 24060 1421.3431 1789.6514 663.2327 20.1245 -8800.0768 -25.0322 0.0000 0.0000 4051.2176 -879.5398 308.2582 1044.0276 -389.2631 43791.9687 -449.1619 -307.1913 ENERGY: 24070 1385.3364 1780.1673 663.1283 20.7284 -8759.5290 -32.8186 0.0000 0.0000 4070.2923 -872.6949 309.7096 1388.8397 -101.0158 43831.5111 -458.8009 -234.2307 ENERGY: 24080 1417.5443 1842.9172 666.8880 21.9313 -8786.5977 -61.0983 0.0000 0.0000 4031.9684 -866.4467 306.7935 1003.3122 -379.4406 43859.9247 -312.2337 -160.0254 ENERGY: 24090 1416.5391 1843.7789 673.3406 20.3932 -8808.4008 -86.3034 0.0000 0.0000 4075.7095 -864.9428 310.1218 -30.7383 -1029.1695 43821.9863 -1013.1727 -792.0723 TIMING: 24100 CPU: 382.403, 0.09024/step Wall: 382.403, 0.09024/step, 0.39856 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24100 1381.4683 1776.8737 674.0689 23.4347 -8767.8120 -72.3598 0.0000 0.0000 4119.8806 -864.4457 313.4828 1207.9666 384.8258 43617.0503 -177.5909 -66.7172 WRITING COORDINATES TO DCD FILE AT STEP 24100 ENERGY: 24110 1376.5581 1786.2672 668.6641 18.6502 -8766.5114 -62.8886 0.0000 0.0000 4110.3505 -868.9098 312.7576 721.3426 63.3317 43513.7392 78.1766 175.3295 ENERGY: 24120 1401.6211 1723.9907 677.2977 18.6812 -8767.0445 -76.2037 0.0000 0.0000 4151.3482 -870.3093 315.8771 1240.0418 288.5750 43442.8925 274.1040 358.1308 ENERGY: 24130 1370.7269 1800.9014 666.9618 23.1723 -8776.9242 -90.5043 0.0000 0.0000 4131.3961 -874.2700 314.3590 341.8974 -890.7242 43465.8493 -594.7507 -513.9585 ENERGY: 24140 1337.1032 1799.3800 672.9190 23.8369 -8828.7464 -35.9098 0.0000 0.0000 4148.9974 -882.4198 315.6983 2586.1642 754.8559 43352.0770 -322.8857 -187.2695 ENERGY: 24150 1343.0986 1852.0408 675.0758 21.6297 -8862.3162 -6.5052 0.0000 0.0000 4096.3099 -880.6665 311.6893 2928.8556 966.5421 43341.1439 731.0675 917.5605 ENERGY: 24160 1374.1088 1763.5003 663.6347 23.1638 -8817.7602 -44.7538 0.0000 0.0000 4147.0735 -891.0330 315.5519 922.7669 -1031.8782 43493.4911 -571.8426 -386.4493 ENERGY: 24170 1339.7174 1800.8879 664.2656 18.6974 -8826.6954 -16.8098 0.0000 0.0000 4126.1979 -893.7390 313.9634 2202.8000 494.1996 43487.6399 -380.8393 -243.7952 ENERGY: 24180 1352.4825 1756.7336 654.7585 23.7673 -8819.5157 -67.8107 0.0000 0.0000 4199.1375 -900.4471 319.5134 1483.7439 -172.4893 43543.7160 221.4540 344.9786 ENERGY: 24190 1380.9123 1776.9519 657.1487 17.3306 -8827.3124 -59.8312 0.0000 0.0000 4151.3654 -903.4346 315.8784 1469.6206 -219.6561 43577.4120 -400.9452 -321.5817 Load balancing step 3 starting at 407.344546 in 0 Info: Load balance cycle 3 using RefineOnly Info: numComputes: 390 Info: Balancing from 0 = 1.02 to 6=1.08 dCurOverload=1.07664 max=8.3867 avg=7.7897 Info: Refinement at overLoad=1.02 Info: min = 7.30026 processor 7 Info: max = 7.91941 processor 0 Info: total = 62.3176 average = 7.7897 TIMING: 24200 CPU: 391.53, 0.0912739/step Wall: 391.53, 0.0912739/step, 0.400591 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24200 1368.5428 1748.5105 657.5028 22.6536 -8837.7717 -22.8032 0.0000 0.0000 4151.7668 -911.5983 315.9090 1994.8362 -40.4951 43591.5525 -124.0793 -12.8877 WRITING COORDINATES TO DCD FILE AT STEP 24200 ENERGY: 24210 1412.2407 1836.1683 660.8889 21.2560 -8848.8964 -24.7121 0.0000 0.0000 4035.0192 -908.0354 307.0256 2213.3342 -96.3756 43619.0218 -263.7407 -72.8859 ENERGY: 24220 1410.5038 1836.7259 662.1061 18.4152 -8815.0656 -54.4713 0.0000 0.0000 4041.4421 -900.3437 307.5144 2026.8628 -287.6578 43660.0856 -460.9823 -250.5304 ENERGY: 24230 1394.8264 1815.8942 671.6461 21.1319 -8805.8408 -31.0129 0.0000 0.0000 4031.4434 -901.9117 306.7536 2696.6531 797.8811 43654.4418 -7.7722 216.7384 ENERGY: 24240 1383.9910 1794.6205 669.3045 23.1206 -8765.7495 -47.5273 0.0000 0.0000 4036.5067 -905.7335 307.1388 779.0298 -649.0933 43761.0387 -72.4812 79.7943 ENERGY: 24250 1400.6591 1768.8301 671.6887 24.2566 -8717.9332 -87.3667 0.0000 0.0000 4022.7586 -917.1070 306.0927 29.6020 -803.0694 43754.5637 -1015.4836 -916.6827 ENERGY: 24260 1372.7949 1766.5094 683.0504 17.3608 -8774.3165 -29.4787 0.0000 0.0000 4049.7146 -914.3652 308.1438 1754.9753 881.6902 43587.9852 91.5881 109.4591 ENERGY: 24270 1381.7271 1780.1349 663.4356 21.4264 -8771.0298 -6.4234 0.0000 0.0000 4021.3402 -909.3890 305.9848 1496.8840 310.4457 43542.6231 423.0739 508.2717 ENERGY: 24280 1321.1221 1782.7484 654.7079 20.8812 -8760.9421 -32.9013 0.0000 0.0000 4098.8437 -915.5399 311.8821 2212.5998 369.4660 43557.2930 91.3280 181.3254 ENERGY: 24290 1329.1494 1820.0389 667.9335 30.3768 -8756.2623 -75.7890 0.0000 0.0000 4058.2755 -926.2772 308.7952 1844.6897 -219.0543 43611.7566 19.1329 202.2358 TIMING: 24300 CPU: 401.015, 0.0948448/step Wall: 401.015, 0.0948448/step, 0.413629 hours remaining, 11328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24300 1335.2456 1783.7077 661.1232 17.6526 -8734.5706 -79.5500 0.0000 0.0000 4089.6010 -926.7905 311.1788 1914.4842 -326.1243 43627.1722 -943.0303 -718.4170 WRITING COORDINATES TO DCD FILE AT STEP 24300 ENERGY: 24310 1341.8602 1752.7195 667.5014 26.5067 -8718.0866 -87.7130 0.0000 0.0000 4089.8531 -927.3586 311.1980 2212.4503 224.2183 43592.5706 -89.1262 71.6582 ENERGY: 24320 1340.2651 1791.8623 672.1401 26.4905 -8777.0103 -107.5240 0.0000 0.0000 4131.7059 -922.0703 314.3826 1197.4632 -529.4039 43535.0247 -485.5737 -300.9075 ENERGY: 24330 1297.2359 1755.2963 661.5752 30.0545 -8805.8457 -43.3546 0.0000 0.0000 4173.5767 -931.4618 317.5685 1975.5667 449.9717 43428.7139 -205.2778 -111.4605 ENERGY: 24340 1327.2181 1784.4905 662.2847 27.4755 -8832.2315 -10.8940 0.0000 0.0000 4111.7409 -929.9160 312.8634 2817.7341 1241.6576 43359.7975 1034.7769 1129.1025 ENERGY: 24350 1359.5895 1793.7351 677.1640 25.5894 -8774.9237 -72.0134 0.0000 0.0000 4047.6301 -943.2290 307.9852 1706.3583 -204.9637 43496.3847 429.0929 484.5256 ENERGY: 24360 1365.3719 1781.2852 678.1347 27.2549 -8754.5910 -90.7518 0.0000 0.0000 4059.2129 -934.0833 308.8665 2126.4708 -218.0464 43660.9241 -641.2641 -502.9223 ENERGY: 24370 1342.3894 1788.6066 674.8469 19.0779 -8753.2184 -105.5939 0.0000 0.0000 4088.7614 -945.1301 311.1149 1903.7781 -673.2761 43762.0049 -500.8915 -277.4307 ENERGY: 24380 1345.5589 1722.7829 660.9157 27.6459 -8758.8102 -91.3633 0.0000 0.0000 4137.4972 -955.7728 314.8232 2207.3631 -310.4132 43711.4810 -1062.0387 -865.4932 ENERGY: 24390 1331.2790 1761.7830 655.5858 25.9566 -8805.5395 -38.4704 0.0000 0.0000 4121.0588 -948.3466 313.5724 2952.1649 691.0211 43606.0232 -26.8589 191.7765 TIMING: 24400 CPU: 410.729, 0.097147/step Wall: 410.729, 0.097147/step, 0.420971 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24400 1337.4908 1780.2580 664.6643 18.3678 -8817.7809 -64.2139 0.0000 0.0000 4129.5675 -951.6465 314.2198 1945.3818 52.9100 43591.7199 411.0652 577.1713 WRITING COORDINATES TO DCD FILE AT STEP 24400 ENERGY: 24410 1341.8135 1718.4538 675.4886 36.0854 -8783.1913 -76.4164 0.0000 0.0000 4131.3922 -956.3743 314.3587 810.0869 -674.9812 43606.0828 -771.2153 -645.6429 ENERGY: 24420 1355.7718 1754.1945 668.7160 24.4138 -8793.1986 -70.3847 0.0000 0.0000 4100.0557 -960.4315 311.9743 1991.1022 691.5329 43553.9794 41.7112 110.7371 ENERGY: 24430 1304.5694 1790.5183 678.5148 35.6769 -8803.8720 -83.4554 0.0000 0.0000 4110.6569 -967.3910 312.7809 1493.6287 47.2133 43578.2833 412.1501 476.8166 ENERGY: 24440 1361.2365 1778.9961 691.8848 17.1848 -8769.2876 -69.9321 0.0000 0.0000 4028.2292 -961.6883 306.5090 1417.0589 -296.9048 43637.2212 -424.0359 -301.3948 ENERGY: 24450 1372.6122 1752.9428 692.9920 25.0621 -8791.1767 -57.3118 0.0000 0.0000 4044.9744 -959.9049 307.7831 2381.5380 432.1718 43641.2256 -54.9134 55.5549 ENERGY: 24460 1344.8523 1763.9288 676.9276 28.1139 -8812.8199 -57.4227 0.0000 0.0000 4085.2400 -971.1800 310.8469 2345.8704 172.6446 43686.2995 245.3214 421.9615 ENERGY: 24470 1348.3617 1787.6785 657.7328 19.9132 -8789.2472 -108.6226 0.0000 0.0000 4110.4173 -973.7664 312.7627 1455.0193 -781.3228 43726.3326 -589.2234 -420.0213 ENERGY: 24480 1352.6396 1831.9304 668.8953 33.1550 -8818.6035 -74.6339 0.0000 0.0000 4050.4425 -956.1745 308.1992 2079.5396 173.7318 43620.9703 -673.5148 -457.6452 ENERGY: 24490 1367.0349 1740.4232 657.6420 18.3742 -8845.7510 -16.5181 0.0000 0.0000 4118.5627 -960.2322 313.3825 2305.8991 735.4272 43523.5863 365.6201 546.6221 TIMING: 24500 CPU: 419.842, 0.0911294/step Wall: 419.842, 0.0911294/step, 0.392363 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24500 1355.9744 1812.7807 662.6115 26.8491 -8876.9049 -14.2664 0.0000 0.0000 4071.6232 -961.3325 309.8108 1203.8147 -128.4762 43490.5646 109.5220 204.8404 WRITING COORDINATES TO DCD FILE AT STEP 24500 ENERGY: 24510 1347.1341 1802.8117 657.5338 14.3649 -8865.1634 -23.1640 0.0000 0.0000 4105.8382 -960.6446 312.4143 1791.9744 537.0044 43459.8010 11.6044 180.0005 ENERGY: 24520 1320.9466 1775.7921 673.9162 26.7217 -8857.3174 -43.4796 0.0000 0.0000 4151.8496 -951.5709 315.9153 1108.9806 -118.0309 43530.8122 410.8159 514.5947 ENERGY: 24530 1371.4147 1766.4781 682.8512 23.0160 -8794.6252 -69.7233 0.0000 0.0000 4072.8892 -947.6993 309.9072 116.6231 -1091.2347 43588.1415 -985.8902 -873.6765 ENERGY: 24540 1360.7088 1810.0362 697.2773 25.5703 -8822.4750 -80.1206 0.0000 0.0000 4048.7359 -960.2670 308.0693 2169.6210 767.8178 43465.9610 -227.0462 -102.2353 ENERGY: 24550 1390.3169 1786.5934 684.8297 28.8046 -8833.4037 -81.7514 0.0000 0.0000 4064.3399 -960.2705 309.2567 667.3551 -776.4269 43433.9829 -31.7721 129.5198 ENERGY: 24560 1359.9895 1793.8314 686.3704 20.3172 -8863.6989 -54.3237 0.0000 0.0000 4084.7043 -972.8099 310.8062 1472.8245 -3.3735 43313.7127 -923.3998 -761.5447 ENERGY: 24570 1326.8780 1730.8983 681.7585 28.6386 -8866.5458 -0.0522 0.0000 0.0000 4120.6311 -977.7937 313.5399 3182.1017 1767.8481 43239.3679 919.5264 1048.4944 ENERGY: 24580 1385.7161 1781.1575 665.1584 20.8354 -8855.5557 -60.8400 0.0000 0.0000 4092.4318 -971.0965 311.3942 258.5735 -1258.9216 43378.9905 -110.7792 31.6815 ENERGY: 24590 1390.5988 1815.8173 662.1467 30.6599 -8872.7665 -51.0796 0.0000 0.0000 4061.2218 -963.4016 309.0194 1504.1763 12.9736 43358.5253 -1128.4215 -988.4679 TIMING: 24600 CPU: 429.577, 0.0973422/step Wall: 429.577, 0.0973422/step, 0.416408 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24600 1404.4864 1771.4595 665.0717 22.4139 -8887.0938 -9.4332 0.0000 0.0000 4069.0768 -964.0186 309.6171 2557.4683 1273.6652 43295.3655 1101.7933 1333.3660 WRITING COORDINATES TO DCD FILE AT STEP 24600 ENERGY: 24610 1382.0956 1800.4308 674.9713 18.4591 -8892.2439 -32.5311 0.0000 0.0000 4077.3616 -971.4567 310.2475 -644.5649 -1896.6146 43402.2489 -685.0261 -606.7142 ENERGY: 24620 1348.4372 1754.5883 672.2908 26.2615 -8940.6052 17.6085 0.0000 0.0000 4150.6179 -970.8010 315.8216 2552.2825 1185.4990 43272.0119 -730.8083 -621.2583 ENERGY: 24630 1377.9616 1802.8489 676.9999 25.5800 -8957.6284 19.9104 0.0000 0.0000 4088.2231 -966.1044 311.0739 2661.4627 1091.8896 43249.4081 1607.3299 1763.2105 ENERGY: 24640 1379.2539 1787.9221 682.9471 23.6908 -8884.8193 -12.5326 0.0000 0.0000 4062.8053 -960.7325 309.1399 -108.6100 -1714.8159 43389.0795 -1159.2289 -1037.6930 ENERGY: 24650 1365.1669 1812.7799 681.2790 21.6752 -8912.3940 22.1704 0.0000 0.0000 4042.0803 -967.2422 307.5629 2807.5150 1102.9977 43286.3432 -450.4242 -296.7350 ENERGY: 24660 1362.3364 1810.4182 667.9171 19.5905 -8942.5705 16.8508 0.0000 0.0000 4090.4132 -975.0444 311.2406 2103.0735 259.0685 43327.8387 1070.7976 1227.6632 ENERGY: 24670 1342.5626 1793.4706 665.3330 27.5511 -8894.3267 -16.3255 0.0000 0.0000 4110.8101 -970.9248 312.7926 1354.2060 -372.7573 43453.8094 -800.0350 -574.9667 ENERGY: 24680 1383.0859 1791.8618 671.5142 24.6213 -8873.0196 -65.6867 0.0000 0.0000 4090.2608 -977.3624 311.2290 1714.0959 313.3698 43557.7115 60.0260 201.3555 ENERGY: 24690 1412.4430 1807.6577 656.0074 20.7962 -8799.6755 -106.7405 0.0000 0.0000 4050.2089 -959.3027 308.1814 -527.9854 -1558.5839 43624.9734 -997.7457 -829.7958 TIMING: 24700 CPU: 439.349, 0.097729/step Wall: 439.349, 0.097729/step, 0.415348 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24700 1380.9123 1763.6470 674.9913 21.8355 -8864.5100 -45.9226 0.0000 0.0000 4104.8041 -964.2425 312.3356 1666.2862 475.2982 43402.3245 -776.5470 -734.0289 WRITING COORDINATES TO DCD FILE AT STEP 24700 ENERGY: 24710 1348.6452 1807.4728 664.3778 17.7090 -8899.5380 -24.9669 0.0000 0.0000 4118.6141 -967.6860 313.3864 1908.6181 645.3498 43236.4776 794.9831 929.4943 ENERGY: 24720 1367.1387 1752.3802 678.8605 23.0948 -8906.1008 -14.9388 0.0000 0.0000 4121.8306 -977.7348 313.6311 1255.6752 -192.2650 43149.9611 -8.2755 109.9580 ENERGY: 24730 1352.7550 1767.6719 679.3592 20.9302 -8917.3568 20.6337 0.0000 0.0000 4099.6047 -976.4021 311.9400 2646.9185 1032.9631 43083.3789 322.9776 396.3808 ENERGY: 24740 1384.8206 1849.6371 662.1141 18.2289 -8897.9594 -23.7891 0.0000 0.0000 4017.9148 -989.0330 305.7242 2669.0758 701.4130 43158.4855 864.9274 1062.7830 ENERGY: 24750 1391.3474 1854.6127 675.3189 20.6625 -8856.8304 -80.7211 0.0000 0.0000 4006.6227 -988.9873 304.8649 1354.0902 -689.2193 43327.5143 -244.8499 -42.8224 ENERGY: 24760 1380.3170 1763.1556 663.8591 22.1386 -8807.2574 -91.7598 0.0000 0.0000 4075.6710 -993.8758 310.1188 1303.5503 -525.2858 43403.4706 -1258.6719 -1104.7936 ENERGY: 24770 1377.9032 1813.1790 666.1614 24.8222 -8844.3655 -66.3933 0.0000 0.0000 4032.7510 -995.9419 306.8530 1802.2944 24.0608 43365.4464 -103.8298 22.2345 ENERGY: 24780 1382.4788 1831.0953 672.9910 18.5633 -8886.3563 -74.7282 0.0000 0.0000 4067.6724 -988.2836 309.5102 442.2861 -1416.6333 43294.7710 -1140.9621 -1002.8820 ENERGY: 24790 1380.9408 1801.0819 675.1771 18.9989 -8898.4755 -26.3084 0.0000 0.0000 4057.4593 -991.1260 308.7331 2408.6904 615.0649 43089.1992 -629.4559 -438.3375 TIMING: 24800 CPU: 448.839, 0.0948936/step Wall: 448.839, 0.0948936/step, 0.400662 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24800 1393.5140 1789.2256 671.9868 26.4520 -8950.8381 0.1872 0.0000 0.0000 4072.6920 -996.7806 309.8922 2700.0816 1169.7252 42969.5404 1375.1303 1536.4964 WRITING COORDINATES TO DCD FILE AT STEP 24800 ENERGY: 24810 1445.6395 1774.8131 651.3898 19.8760 -8912.5197 -20.7193 0.0000 0.0000 4040.0152 -1001.5053 307.4058 370.7334 -943.0008 43061.0033 -263.5875 -123.6400 ENERGY: 24820 1342.3903 1827.9710 678.7375 25.7637 -8927.3774 9.3222 0.0000 0.0000 4031.7506 -1011.4421 306.7769 1555.8359 244.5066 43019.4720 -747.1221 -648.1096 ENERGY: 24830 1359.1067 1771.3848 664.1739 20.3021 -8938.0136 -16.4224 0.0000 0.0000 4128.1389 -1011.3297 314.1111 1860.0920 636.7250 42990.9980 556.6787 699.3990 ENERGY: 24840 1398.3201 1754.5871 660.5471 25.3024 -8892.6833 -54.6262 0.0000 0.0000 4095.0943 -1013.4584 311.5968 406.4545 -986.6637 43065.1606 -486.7248 -393.4474 ENERGY: 24850 1365.3550 1743.0926 675.9662 24.9952 -8861.1234 -56.0555 0.0000 0.0000 4083.7967 -1023.9734 310.7371 1488.4004 -126.8562 43055.9481 -836.1633 -732.0428 ENERGY: 24860 1343.7432 1831.6101 683.7730 22.7700 -8906.5532 -37.1899 0.0000 0.0000 4031.2344 -1030.6125 306.7376 2418.0390 586.5981 43000.5486 78.5081 279.8257 ENERGY: 24870 1344.2308 1761.1959 692.9004 21.1887 -8898.9009 -29.1270 0.0000 0.0000 4075.5490 -1032.9631 310.1096 2128.7288 432.9933 43023.6808 172.9040 370.7211 ENERGY: 24880 1354.4232 1749.2871 695.3495 23.4807 -8839.7748 -76.4915 0.0000 0.0000 4062.7794 -1030.9464 309.1379 1311.1737 29.9419 43139.7132 -70.1288 144.7593 ENERGY: 24890 1373.5881 1801.6325 686.1118 27.7646 -8826.7308 -93.3905 0.0000 0.0000 4003.3508 -1027.6736 304.6160 853.3140 -63.7876 43231.2548 -104.6383 -10.3798 TIMING: 24900 CPU: 458.009, 0.0917004/step Wall: 458.009, 0.0917004/step, 0.384632 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24900 1368.0876 1783.8174 653.8945 18.2248 -8816.6345 -101.4878 0.0000 0.0000 4073.0499 -1021.0482 309.9194 520.1544 -287.3425 43314.4078 -236.1886 -160.1594 WRITING COORDINATES TO DCD FILE AT STEP 24900 ENERGY: 24910 1355.4097 1802.7101 669.6872 25.8046 -8802.9586 -90.8495 0.0000 0.0000 4019.7143 -1020.4823 305.8611 945.4157 -175.4953 43333.8106 -342.9662 -291.9568 ENERGY: 24920 1341.1166 1767.0412 662.4074 21.9559 -8813.6099 -59.2712 0.0000 0.0000 4051.2860 -1029.0740 308.2634 1674.2405 75.3099 43342.6127 -67.5673 44.9460 ENERGY: 24930 1352.0127 1832.8509 657.0665 19.8622 -8865.8134 -69.3758 0.0000 0.0000 4036.0100 -1037.3868 307.1010 1579.9904 -414.5800 43315.8532 -464.9092 -313.8532 ENERGY: 24940 1383.6894 1785.9887 649.7845 24.3918 -8885.9433 -46.4011 0.0000 0.0000 4057.5351 -1030.9549 308.7389 2664.2692 579.5194 43258.7437 -182.4868 26.4868 ENERGY: 24950 1339.6060 1754.4214 658.2064 21.8512 -8834.1498 -22.2693 0.0000 0.0000 4056.2291 -1026.1051 308.6395 2496.0812 391.3131 43288.7433 375.8125 566.5098 ENERGY: 24960 1332.0580 1745.6423 667.3175 29.4149 -8821.6030 -57.6043 0.0000 0.0000 4066.9195 -1037.8551 309.4529 1068.2096 -917.9458 43362.6894 -808.1098 -642.4877 ENERGY: 24970 1343.7273 1799.9865 658.8379 15.4929 -8851.5434 -65.0394 0.0000 0.0000 4065.7745 -1032.7637 309.3658 2126.3208 432.6986 43314.7897 -328.9668 -152.6568 ENERGY: 24980 1368.0781 1782.2863 672.1705 21.7514 -8829.2775 -87.7255 0.0000 0.0000 4042.3583 -1030.3583 307.5841 1432.4006 -17.0628 43308.2243 219.6018 376.9364 ENERGY: 24990 1367.7485 1789.7926 652.0498 17.3343 -8796.5811 -87.2203 0.0000 0.0000 4032.6183 -1024.2579 306.8430 795.6829 -422.8885 43308.0349 -529.2139 -409.0218 TIMING: 25000 CPU: 467.37, 0.0936121/step Wall: 467.37, 0.0936121/step, 0.390051 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 1364.2499 1850.0093 661.9118 23.4654 -8857.4569 -64.5363 0.0000 0.0000 3998.5196 -1023.8372 304.2484 1573.8138 356.2706 43260.0936 -47.2811 75.7139 WRITING COORDINATES TO DCD FILE AT STEP 25000 ENERGY: 25010 1384.7168 1780.1870 659.3940 18.3423 -8874.0924 -55.2664 0.0000 0.0000 4062.7310 -1023.9877 309.1342 1298.0683 7.7211 43261.8322 138.5294 245.6499 ENERGY: 25020 1375.5292 1796.0612 668.7090 19.4801 -8858.7295 -64.9994 0.0000 0.0000 4041.1148 -1022.8346 307.4894 1272.9665 -33.6766 43237.2967 -363.6832 -219.5161 ENERGY: 25030 1357.1594 1763.7023 660.6536 19.5192 -8850.1509 -51.2496 0.0000 0.0000 4086.9365 -1013.4296 310.9760 1906.3413 629.5891 43196.7115 218.0479 334.1404 ENERGY: 25040 1389.3350 1809.8142 667.4920 23.0267 -8827.4658 -41.4087 0.0000 0.0000 3958.6395 -1020.5671 301.2139 1402.7679 -28.6827 43251.7324 -0.9272 140.1500 ENERGY: 25050 1342.7596 1822.5277 667.7618 27.4464 -8838.7237 -61.4930 0.0000 0.0000 4030.5568 -1009.1643 306.6861 1987.3809 366.8175 43295.3195 -75.2089 83.2639 ENERGY: 25060 1354.1956 1790.1117 664.0375 18.1376 -8812.5390 -90.1993 0.0000 0.0000 4066.2391 -1010.0169 309.4012 1653.3525 95.9530 43421.7963 113.5053 297.3707 ENERGY: 25070 1397.2019 1805.8128 672.6032 23.3330 -8815.4876 -109.1980 0.0000 0.0000 4014.6417 -1011.0929 305.4751 -325.7068 -1636.5906 43523.7561 -982.5121 -791.5044 ENERGY: 25080 1366.4933 1812.6741 658.0696 20.4686 -8861.4737 -53.8417 0.0000 0.0000 4048.0160 -1009.5938 308.0146 1446.2753 397.2099 43390.7163 -966.5504 -843.6355 ENERGY: 25090 1374.0575 1798.4501 651.0218 30.5251 -8873.5949 -23.7184 0.0000 0.0000 4023.4284 -1019.8303 306.1437 1892.0869 927.1278 43310.0382 938.1814 1028.5183 TIMING: 25100 CPU: 476.616, 0.09246/step Wall: 476.616, 0.09246/step, 0.382681 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25100 1351.1994 1785.9671 644.4419 24.6427 -8889.6635 -31.5503 0.0000 0.0000 4090.2734 -1024.6894 311.2299 574.0175 -712.0463 43376.6342 -95.9414 -49.1267 WRITING COORDINATES TO DCD FILE AT STEP 25100 ENERGY: 25110 1372.1008 1790.4662 664.3393 17.1982 -8910.8245 -5.4012 0.0000 0.0000 4049.0668 -1023.0545 308.0945 2056.4301 374.4805 43359.4714 -408.8431 -299.2923 ENERGY: 25120 1337.4908 1811.6753 650.9782 19.1521 -8899.7065 -20.9575 0.0000 0.0000 4080.7097 -1020.6580 310.5022 2432.1772 336.3131 43352.8880 435.0813 612.6331 ENERGY: 25130 1347.3772 1782.0702 668.2905 26.9293 -8932.0909 -35.4680 0.0000 0.0000 4121.4112 -1021.4805 313.5992 1627.4298 -552.3712 43402.6487 -515.8367 -300.6026 ENERGY: 25140 1345.3374 1792.5327 662.1085 24.0473 -8889.2552 -33.7438 0.0000 0.0000 4071.7088 -1027.2643 309.8174 2107.6467 45.7478 43370.4862 -616.0740 -369.9074 ENERGY: 25150 1348.4765 1797.6196 672.1608 25.3588 -8906.1222 -31.1020 0.0000 0.0000 4071.7319 -1021.8767 309.8191 1066.3114 -481.6530 43318.5515 -470.6851 -252.8711 ENERGY: 25160 1363.1115 1810.9455 671.6956 20.4593 -8965.3806 -1.1374 0.0000 0.0000 4081.4835 -1018.8226 310.5611 1392.0393 384.4433 43187.2647 -254.0215 -94.4475 ENERGY: 25170 1359.5394 1837.3401 660.1877 24.7087 -8946.8045 6.5849 0.0000 0.0000 4050.1376 -1008.3061 308.1760 999.3442 358.2709 43146.8675 463.7113 543.2231 ENERGY: 25180 1371.9523 1763.8323 673.5359 24.0510 -8968.9724 4.5802 0.0000 0.0000 4113.4585 -1017.5621 312.9941 523.3688 -115.0225 43155.1760 -174.8613 -123.3138 ENERGY: 25190 1354.6498 1775.8389 677.3122 19.8767 -9018.8254 22.5333 0.0000 0.0000 4145.1521 -1023.4624 315.4057 1444.6144 485.1939 43146.1848 174.3818 223.2560 TIMING: 25200 CPU: 485.833, 0.092171/step Wall: 485.833, 0.092171/step, 0.378925 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25200 1345.7475 1800.1452 677.6243 21.7037 -8977.3227 12.9279 0.0000 0.0000 4096.9773 -1022.1968 311.7400 1071.7593 -414.3738 43222.8393 -41.0915 61.7001 WRITING COORDINATES TO DCD FILE AT STEP 25200 ENERGY: 25210 1362.5772 1778.2533 670.1487 20.5084 -8990.0276 20.8049 0.0000 0.0000 4106.8247 -1030.9103 312.4893 1600.1428 -197.0378 43230.9055 -711.2781 -547.1285 ENERGY: 25220 1379.7014 1793.6816 665.0375 24.8186 -8965.1227 27.8877 0.0000 0.0000 4041.9340 -1032.0619 307.5518 2935.3835 944.7964 43172.4082 287.5904 466.1709 ENERGY: 25230 1358.4197 1774.2371 673.6792 19.7737 -8947.5270 -31.7650 0.0000 0.0000 4124.5684 -1028.6138 313.8395 2199.3484 162.2711 43236.2574 300.6300 488.0306 ENERGY: 25240 1363.9945 1797.9704 675.4429 20.8521 -8921.9257 -69.4484 0.0000 0.0000 4095.5295 -1037.5847 311.6299 1224.5825 -712.2457 43344.2360 -695.1111 -505.4513 ENERGY: 25250 1328.1059 1808.5957 667.6353 19.4020 -8933.2192 -36.7308 0.0000 0.0000 4096.2553 -1049.9558 311.6851 1509.7160 -271.1405 43334.0046 -595.9344 -446.8094 ENERGY: 25260 1379.8212 1785.3004 669.9190 21.8992 -8895.6547 -13.4828 0.0000 0.0000 4015.1613 -1037.0363 305.5146 2140.7898 551.9157 43280.4477 187.7059 327.6240 ENERGY: 25270 1402.2580 1793.5730 661.7424 20.9273 -8925.5272 -3.5608 0.0000 0.0000 4012.7965 -1037.7908 305.3347 1260.3635 -284.9746 43320.9354 87.1060 206.3466 ENERGY: 25280 1368.1578 1791.1084 659.7866 20.9031 -8946.7045 -3.0312 0.0000 0.0000 4071.6663 -1038.1134 309.8141 1216.9206 -324.5726 43332.7427 -616.7880 -498.3381 ENERGY: 25290 1325.5099 1801.8681 668.3983 23.7805 -8885.5031 -28.0635 0.0000 0.0000 4050.4691 -1043.5408 308.2012 2792.7965 1012.3014 43307.0513 357.9649 473.5649 TIMING: 25300 CPU: 494.953, 0.0912032/step Wall: 494.953, 0.0912032/step, 0.372413 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25300 1352.6437 1803.7062 672.1895 20.9233 -8814.6369 -103.2790 0.0000 0.0000 4025.5892 -1042.8639 306.3081 1178.6473 -700.7691 43442.3633 -11.5020 134.5599 WRITING COORDINATES TO DCD FILE AT STEP 25300 ENERGY: 25310 1377.4564 1808.0233 662.1519 21.3875 -8814.8480 -128.9588 0.0000 0.0000 4021.0676 -1053.7202 305.9641 1193.4015 -792.4794 43465.0877 -1136.4100 -960.3121 ENERGY: 25320 1350.3940 1828.6733 656.0183 22.2773 -8794.6064 -90.6798 0.0000 0.0000 3977.4880 -1050.4354 302.6481 2875.7744 1040.0742 43352.1557 -35.0680 170.2505 ENERGY: 25330 1368.3739 1791.5218 656.7816 21.3973 -8753.6056 -98.1708 0.0000 0.0000 3958.5642 -1055.1374 301.2082 1346.5332 -241.2742 43380.1220 221.0322 413.4126 ENERGY: 25340 1367.6904 1720.2430 664.7872 21.4890 -8768.2173 -127.9838 0.0000 0.0000 4057.8105 -1064.1811 308.7598 574.1774 -460.4702 43314.8463 -1027.9528 -904.5129 ENERGY: 25350 1372.8865 1711.3968 657.9801 20.1293 -8831.2889 -77.7109 0.0000 0.0000 4076.1092 -1070.4980 310.1522 1992.6076 1096.8345 43207.5858 550.8631 647.8497 ENERGY: 25360 1373.2397 1773.2979 676.2969 28.5220 -8801.0363 -93.8188 0.0000 0.0000 3979.7904 -1063.7083 302.8233 286.4230 -868.3470 43266.3038 102.3809 150.5138 ENERGY: 25370 1345.4018 1754.9763 665.2365 24.8612 -8775.0905 -84.3752 0.0000 0.0000 3999.5820 -1069.4080 304.3292 1507.1509 -33.4155 43247.6883 -700.9701 -597.6713 ENERGY: 25380 1313.1379 1780.4615 668.8418 29.7616 -8784.1878 -58.8697 0.0000 0.0000 3982.8635 -1067.9912 303.0571 2220.8749 362.5835 43231.7695 196.7858 349.6678 ENERGY: 25390 1335.3821 1761.5623 675.9718 23.1369 -8822.9203 -99.1826 0.0000 0.0000 4061.8004 -1064.2494 309.0634 1465.0800 -553.9124 43247.8477 -360.8968 -188.7214 TIMING: 25400 CPU: 504.092, 0.0913831/step Wall: 504.092, 0.0913831/step, 0.370609 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25400 1341.9507 1759.5657 663.0977 22.9569 -8850.3049 -88.0637 0.0000 0.0000 4088.1735 -1062.6242 311.0702 2053.3067 150.9443 43160.6441 -666.3574 -468.9735 WRITING COORDINATES TO DCD FILE AT STEP 25400 ENERGY: 25410 1331.6721 1715.4600 660.9818 23.0953 -8817.7933 -43.3413 0.0000 0.0000 4067.8098 -1062.1155 309.5207 2787.6052 771.9515 43074.0886 548.0330 684.4582 ENERGY: 25420 1333.4129 1769.8841 652.3839 25.3907 -8823.7140 0.0253 0.0000 0.0000 3983.0296 -1059.5875 303.0697 1889.3674 -177.2656 43083.8753 -183.5469 -36.7166 ENERGY: 25430 1311.9589 1800.8565 657.6742 26.4739 -8898.4116 -17.8400 0.0000 0.0000 4051.9893 -1067.2987 308.3169 3201.6581 1127.2254 43079.4455 359.0689 573.2290 ENERGY: 25440 1352.1298 1773.7334 662.0767 20.1579 -8847.0394 -73.2140 0.0000 0.0000 4040.8681 -1071.2875 307.4707 864.1265 -742.8876 43219.3325 63.3570 253.6644 ENERGY: 25450 1392.0897 1751.9425 669.2470 25.4903 -8779.5823 -81.5298 0.0000 0.0000 3951.9458 -1070.3967 300.7046 363.4324 -927.8537 43230.0692 -1368.1569 -1209.6231 ENERGY: 25460 1333.2978 1769.8110 662.5947 23.6965 -8788.9303 -64.0790 0.0000 0.0000 3993.6710 -1069.9382 303.8794 2652.7108 1671.7029 43091.5430 603.2988 689.8348 ENERGY: 25470 1366.2940 1726.5970 670.2810 34.8705 -8807.4494 -72.4115 0.0000 0.0000 4002.3130 -1079.5055 304.5370 626.6283 -311.1786 43147.3918 479.4790 587.7121 ENERGY: 25480 1383.0127 1772.2058 657.0427 19.2408 -8813.0239 -87.7964 0.0000 0.0000 3986.0293 -1083.2891 303.2980 1163.5860 -80.4442 43148.6834 -778.6001 -745.4098 ENERGY: 25490 1350.7607 1720.2508 647.9132 27.0623 -8787.4556 -89.1724 0.0000 0.0000 4047.7260 -1082.9151 307.9925 2709.6521 1059.9681 43076.9891 539.7499 636.5968 TIMING: 25500 CPU: 513.229, 0.0913752/step Wall: 513.229, 0.0913752/step, 0.368039 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25500 1324.5015 1736.0420 645.9522 23.3980 -8745.4493 -126.4993 0.0000 0.0000 4050.5691 -1091.4858 308.2088 1752.1915 -410.9842 43129.3309 61.9496 215.6977 WRITING COORDINATES TO DCD FILE AT STEP 25500 ENERGY: 25510 1338.2857 1767.7139 652.4881 24.8122 -8805.3479 -131.4682 0.0000 0.0000 4050.3792 -1103.1370 308.1944 2073.0826 -240.2586 43103.4657 -562.2736 -392.7949 ENERGY: 25520 1326.8913 1765.8577 645.0861 29.8810 -8809.6399 -127.2726 0.0000 0.0000 4063.1985 -1105.9978 309.1698 2311.3002 127.9748 43057.0573 -81.6499 154.1729 ENERGY: 25530 1372.1699 1766.9970 652.3787 21.2769 -8781.0985 -131.2165 0.0000 0.0000 3983.1989 -1116.2936 303.0826 1414.6509 -539.1482 43032.1119 -432.4790 -286.3834 ENERGY: 25540 1360.2477 1750.8120 660.1275 29.5286 -8806.4424 -95.9398 0.0000 0.0000 3982.8336 -1118.8328 303.0548 2020.7716 321.3511 42894.1839 -232.0947 -92.6819 ENERGY: 25550 1355.2393 1749.7797 666.4245 20.1893 -8862.8393 -79.1619 0.0000 0.0000 4027.7050 -1122.6634 306.4691 2316.4741 790.4944 42856.2667 519.5239 658.1062 ENERGY: 25560 1348.1388 1766.3160 671.4743 26.7422 -8809.6415 -93.3546 0.0000 0.0000 3973.4711 -1116.8538 302.3424 1052.4823 -493.2210 42952.4159 184.3157 209.4199 ENERGY: 25570 1356.3660 1783.4550 655.7990 16.1282 -8820.6008 -95.4982 0.0000 0.0000 3995.6332 -1108.7176 304.0287 2259.8136 333.6393 42991.1101 -411.2389 -280.1539 ENERGY: 25580 1355.7052 1764.7926 649.8866 25.0930 -8808.7321 -123.2077 0.0000 0.0000 4021.6947 -1114.7677 306.0118 2536.9890 43.4864 43084.4328 320.1211 438.6945 ENERGY: 25590 1341.8432 1821.1078 663.4435 30.7759 -8777.9980 -174.0705 0.0000 0.0000 3993.7431 -1101.1550 303.8849 1887.2737 -533.4062 43174.8985 -765.7851 -468.9514 TIMING: 25600 CPU: 522.378, 0.0914887/step Wall: 522.378, 0.0914887/step, 0.365955 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25600 1335.0767 1771.9413 654.2808 23.0051 -8762.9366 -182.8476 0.0000 0.0000 4053.7577 -1107.7226 308.4515 1605.3665 -307.2064 43163.4211 -658.0243 -429.8637 WRITING COORDINATES TO DCD FILE AT STEP 25600 ENERGY: 25610 1330.2975 1779.6341 651.1817 22.7686 -8766.6333 -116.4068 0.0000 0.0000 3996.8887 -1102.2695 304.1243 842.4947 -283.6404 43121.9496 -700.8564 -526.6149 ENERGY: 25620 1349.2003 1757.3154 642.9961 25.1895 -8825.4558 -85.3869 0.0000 0.0000 4036.7004 -1099.4410 307.1536 728.4666 -110.6767 42985.3043 -275.3016 -193.1842 ENERGY: 25630 1322.8526 1800.7091 641.9818 22.2927 -8857.1961 -57.0035 0.0000 0.0000 4028.9730 -1097.3905 306.5656 934.3983 238.6459 42874.1798 -36.2193 10.1114 ENERGY: 25640 1308.5069 1728.7380 657.9275 24.3797 -8901.4282 -27.5762 0.0000 0.0000 4120.7197 -1088.7326 313.5466 1770.2142 633.9116 42788.1173 394.1480 434.0886 ENERGY: 25650 1327.5632 1752.9942 670.4029 22.6364 -8902.0485 -16.7273 0.0000 0.0000 4050.9895 -1094.1896 308.2408 2637.2226 816.3384 42819.3855 706.9274 743.2064 ENERGY: 25660 1334.4804 1770.8482 670.1878 24.8765 -8847.7933 -92.6549 0.0000 0.0000 4039.6190 -1100.4363 307.3756 2281.2708 -369.7576 43006.6942 38.7296 210.0910 ENERGY: 25670 1342.0847 1763.4393 672.0569 28.5612 -8820.9360 -121.6911 0.0000 0.0000 4038.0602 -1098.4249 307.2570 2326.7650 -514.8937 43091.4610 -734.4588 -454.9400 ENERGY: 25680 1316.9431 1754.3700 681.7527 22.4628 -8835.6687 -85.3772 0.0000 0.0000 4053.4925 -1092.0248 308.4313 2297.2718 -19.3155 43074.8025 -717.4823 -414.6228 ENERGY: 25690 1323.0673 1762.6472 665.7647 26.1297 -8860.9583 -39.0292 0.0000 0.0000 4022.6306 -1099.7480 306.0830 2072.6083 662.4216 43049.9405 186.7012 403.3378 TIMING: 25700 CPU: 531.58, 0.0920212/step Wall: 531.58, 0.0920212/step, 0.365529 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25700 1360.2924 1787.4862 660.4083 27.5324 -8916.2667 -11.4103 0.0000 0.0000 4002.3835 -1089.5743 304.5424 -127.2020 -779.7115 43135.4021 -370.2152 -256.0461 WRITING COORDINATES TO DCD FILE AT STEP 25700 ENERGY: 25710 1368.5709 1761.2057 648.5860 23.6497 -8924.9860 -23.8852 0.0000 0.0000 4049.2679 -1097.5909 308.1098 157.8905 -65.6020 43139.4357 -448.0521 -420.6580 ENERGY: 25720 1341.9000 1768.7792 658.9507 26.9792 -8846.2181 -32.0881 0.0000 0.0000 3981.3434 -1100.3538 302.9414 1137.4549 547.1387 43172.3711 335.8971 318.0824 ENERGY: 25730 1359.7436 1776.7119 654.4096 21.8815 -8816.7030 -64.6494 0.0000 0.0000 3969.4711 -1099.1347 302.0381 697.0329 -688.6329 43243.5137 3.2107 -1.2849 ENERGY: 25740 1358.5441 1776.9114 661.7375 27.3301 -8827.9001 -66.7669 0.0000 0.0000 3966.2497 -1103.8943 301.7929 2210.1775 -50.8114 43197.0323 -1074.9258 -894.5821 ENERGY: 25750 1348.3388 1699.4384 661.9141 24.7143 -8855.4848 -65.8018 0.0000 0.0000 4078.6460 -1108.2349 310.3452 3546.8994 973.2723 43110.0702 654.3943 896.8926 ENERGY: 25760 1350.7940 1738.3917 655.3214 22.5591 -8810.3300 -95.6629 0.0000 0.0000 4037.6586 -1101.2681 307.2265 2157.9876 -260.4691 43172.5571 -394.3393 -106.5824 ENERGY: 25770 1327.7939 1730.9019 660.8378 36.1813 -8830.4580 -82.0631 0.0000 0.0000 4043.5016 -1113.3047 307.6711 2168.4270 252.9931 43202.8966 -153.9676 55.4223 ENERGY: 25780 1344.7344 1793.3100 668.4792 28.7925 -8833.6177 -91.9045 0.0000 0.0000 3982.8881 -1107.3180 303.0590 357.9572 -832.3355 43252.4784 -618.5711 -398.2271 ENERGY: 25790 1355.7039 1778.6393 672.1671 24.6817 -8813.4595 -83.5482 0.0000 0.0000 3952.8363 -1112.9795 300.7723 828.4454 127.2329 43166.7070 -455.5787 -372.1200 TIMING: 25800 CPU: 541.141, 0.0956092/step Wall: 541.141, 0.0956092/step, 0.377125 hours remaining, 11360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25800 1337.8259 1763.7514 658.9096 22.2424 -8798.8769 -74.2093 0.0000 0.0000 3975.7773 -1114.5795 302.5179 1711.6356 1118.2989 43082.5271 1012.9421 1057.9982 WRITING COORDINATES TO DCD FILE AT STEP 25800 ENERGY: 25810 1306.3291 1776.4806 651.0392 27.5924 -8804.1942 -83.0737 0.0000 0.0000 4002.4103 -1123.4162 304.5444 58.1262 -1067.0930 43145.4496 -287.1641 -235.8408 ENERGY: 25820 1317.6716 1796.2487 666.5715 25.6822 -8833.2214 -62.2298 0.0000 0.0000 3970.2208 -1119.0565 302.0951 2223.0279 701.9057 43105.3377 -561.4452 -445.7086 ENERGY: 25830 1362.7489 1776.7897 662.3907 29.1790 -8797.3361 -104.4382 0.0000 0.0000 3956.1764 -1114.4895 301.0265 2284.0142 620.7901 43148.8224 713.0784 916.4020 ENERGY: 25840 1385.6172 1750.0680 675.4259 24.4228 -8773.0833 -139.4419 0.0000 0.0000 3954.4812 -1122.5101 300.8975 420.2828 -1226.1495 43290.1862 -665.1940 -524.9086 ENERGY: 25850 1322.3956 1794.0528 671.1320 23.9794 -8823.3801 -130.7331 0.0000 0.0000 4020.6985 -1121.8549 305.9360 1114.5918 -639.3935 43233.3193 -1340.6197 -1143.4639 ENERGY: 25860 1337.4309 1805.3025 669.3040 26.5841 -8873.6218 -90.0631 0.0000 0.0000 4000.7001 -1124.3633 304.4143 2118.7881 600.9489 43042.7095 137.6163 387.9896 ENERGY: 25870 1388.2008 1722.4186 657.3938 23.2711 -8910.3975 -44.7958 0.0000 0.0000 4029.5405 -1134.3685 306.6088 451.3660 -573.8931 42938.0330 -491.4645 -345.4244 ENERGY: 25880 1379.3369 1773.1525 650.3427 25.9698 -8895.8034 10.1213 0.0000 0.0000 3930.2643 -1126.6159 299.0548 2708.1397 1891.1891 42781.9817 950.5743 1060.2642 ENERGY: 25890 1362.1985 1777.1641 672.0441 23.9146 -8960.4390 -35.5873 0.0000 0.0000 4028.1550 -1132.5501 306.5033 971.0595 52.9020 42896.8485 713.1631 820.8997 TIMING: 25900 CPU: 550.679, 0.0953745/step Wall: 550.679, 0.0953745/step, 0.37355 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25900 1362.5684 1760.3627 665.1079 25.0326 -8875.1203 -83.3514 0.0000 0.0000 4008.6283 -1136.7718 305.0175 -153.4285 -886.6224 43075.1595 -931.3780 -846.1066 WRITING COORDINATES TO DCD FILE AT STEP 25900 ENERGY: 25910 1359.4331 1745.0856 658.3022 26.8268 -8832.7695 -95.7648 0.0000 0.0000 4008.5222 -1130.3643 305.0095 1547.9160 599.1292 43066.1452 -12.4026 23.5643 ENERGY: 25920 1367.6093 1778.3460 656.5695 26.2657 -8816.9584 -120.5426 0.0000 0.0000 3993.0813 -1115.6293 303.8346 670.8820 -825.4965 43139.2312 164.8697 197.2189 ENERGY: 25930 1354.3084 1748.8419 671.2806 26.2026 -8891.5324 -103.3986 0.0000 0.0000 4073.6112 -1120.6863 309.9621 1968.9411 -306.5835 43126.3656 -1171.0973 -1000.4685 ENERGY: 25940 1321.5806 1786.3899 674.9704 27.3496 -8907.6351 -49.7950 0.0000 0.0000 4020.6622 -1126.4774 305.9332 3099.8016 522.0209 43045.1132 509.5498 735.3630 ENERGY: 25950 1324.0982 1741.8368 668.3847 21.8353 -8839.9684 -54.4324 0.0000 0.0000 4026.4301 -1111.8155 306.3721 1868.0264 -389.9302 43049.7411 -742.8118 -451.7859 ENERGY: 25960 1325.8452 1804.0629 663.9300 30.7678 -8870.2272 -74.3951 0.0000 0.0000 4008.1104 -1111.9059 304.9781 2790.4507 1027.1027 43005.9015 311.0164 463.6408 ENERGY: 25970 1362.5356 1767.5646 655.2493 23.9542 -8876.8924 -109.0929 0.0000 0.0000 4044.4378 -1132.2440 307.7423 984.0533 -185.4195 43082.1184 325.8862 475.4620 ENERGY: 25980 1339.8135 1807.2944 655.0721 24.6742 -8845.5723 -131.2796 0.0000 0.0000 4018.3721 -1131.6256 305.7590 -404.5967 -1276.8402 43157.0192 -1001.7833 -924.8299 ENERGY: 25990 1319.9935 1742.2666 663.8597 21.0116 -8862.8562 -74.8269 0.0000 0.0000 4064.4752 -1126.0764 309.2669 925.3013 56.1740 43061.0356 -483.3793 -485.3522 TIMING: 26000 CPU: 559.946, 0.0926682/step Wall: 559.945, 0.0926682/step, 0.360376 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26000 1343.4382 1791.9658 671.1079 22.9786 -8937.7548 -45.3008 0.0000 0.0000 4029.3868 -1124.1782 306.5971 1738.3783 221.3079 42958.2079 318.2543 386.2564 WRITING COORDINATES TO DCD FILE AT STEP 26000 ENERGY: 26010 1341.7696 1796.4944 661.5456 23.9349 -8974.7267 -16.8763 0.0000 0.0000 4040.5373 -1127.3211 307.4455 2514.0231 346.9834 42949.3541 190.1500 320.7649 ENERGY: 26020 1366.5567 1763.9885 660.6465 23.9091 -8931.7659 -43.6322 0.0000 0.0000 4027.3038 -1132.9935 306.4386 1440.0782 -798.2260 42987.9015 -709.8768 -403.1789 ENERGY: 26030 1350.2723 1702.5874 662.4657 28.5873 -8932.4168 -33.6248 0.0000 0.0000 4088.9464 -1133.1823 311.1290 2593.3767 600.7996 42925.8823 -394.9824 -184.3884 ENERGY: 26040 1323.9226 1743.7136 655.9992 24.6728 -8903.0338 -47.2697 0.0000 0.0000 4061.5262 -1140.4691 309.0426 1892.8006 455.1678 42871.6560 441.4608 656.3406 ENERGY: 26050 1366.4739 1768.3358 661.5546 22.0758 -8942.5700 -64.2647 0.0000 0.0000 4045.5492 -1142.8453 307.8269 744.0763 -194.9239 42887.6058 -75.4822 115.4195 ENERGY: 26060 1366.2230 1754.8963 652.8938 28.8904 -8929.5323 -44.8762 0.0000 0.0000 4029.9694 -1141.5355 306.6414 -427.3382 -685.0039 42817.1763 -878.4411 -781.4544 ENERGY: 26070 1362.5744 1771.3909 653.2376 26.7631 -8983.2666 -11.8357 0.0000 0.0000 4036.6575 -1144.4789 307.1503 1401.5039 1188.0026 42675.0273 322.2590 359.6654 ENERGY: 26080 1339.0819 1776.2771 659.5972 27.2189 -8952.6938 -37.2905 0.0000 0.0000 4034.0182 -1153.7911 306.9495 957.2703 145.8505 42715.7271 956.1224 951.9886 ENERGY: 26090 1328.0656 1787.4243 645.4189 23.1807 -8974.2450 -73.4302 0.0000 0.0000 4109.2455 -1154.3401 312.6735 723.4395 -646.7284 42802.6969 -535.4077 -372.0647 TIMING: 26100 CPU: 569.281, 0.0933593/step Wall: 569.281, 0.0933593/step, 0.36047 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26100 1327.9386 1764.0586 667.4467 25.6500 -8875.9628 -75.0727 0.0000 0.0000 4018.1568 -1147.7848 305.7426 1733.5556 44.5192 42785.5949 -571.9598 -391.8319 WRITING COORDINATES TO DCD FILE AT STEP 26100 ENERGY: 26110 1334.7310 1705.1180 658.0745 22.2097 -8874.3997 -46.7832 0.0000 0.0000 4047.3429 -1153.7068 307.9633 1773.8735 104.9447 42725.1089 -103.7763 58.5195 ENERGY: 26120 1326.6398 1762.5143 666.7291 26.1368 -8906.3435 -56.5675 0.0000 0.0000 4014.9482 -1165.9428 305.4984 2423.6538 648.2483 42651.8575 97.0684 294.4190 ENERGY: 26130 1314.4413 1788.2712 679.9587 26.1617 -8874.8303 -95.4346 0.0000 0.0000 4004.7315 -1156.7006 304.7210 1263.3231 -221.7533 42656.2047 165.5762 340.7185 ENERGY: 26140 1323.5209 1732.0829 671.5121 23.7718 -8837.8804 -113.4491 0.0000 0.0000 4049.2236 -1151.2182 308.1064 671.5525 -416.7887 42647.0421 -636.8750 -485.6719 ENERGY: 26150 1354.4155 1790.7418 654.6710 20.3855 -8870.0032 -95.0487 0.0000 0.0000 3993.3179 -1151.5202 303.8526 923.2547 -24.1868 42587.6724 -179.9911 -137.6183 ENERGY: 26160 1385.2237 1763.7611 652.1698 22.8402 -8864.0198 -97.7329 0.0000 0.0000 3990.9085 -1146.8494 303.6692 1068.2708 -77.0318 42561.5108 154.2664 259.7966 ENERGY: 26170 1351.2706 1791.0717 661.0500 26.1443 -8871.2559 -69.6667 0.0000 0.0000 3953.8040 -1157.5821 300.8459 1835.8390 386.1587 42560.4595 -2.9579 137.6612 ENERGY: 26180 1361.2379 1780.0315 664.6483 29.4263 -8819.1392 -115.2663 0.0000 0.0000 3939.3901 -1159.6714 299.7492 1221.6213 -206.1207 42638.4910 -26.2826 155.0668 ENERGY: 26190 1377.1343 1773.5006 677.4373 21.3377 -8824.3008 -130.1986 0.0000 0.0000 3953.2002 -1151.8893 300.8000 861.5309 -549.1516 42677.8848 -774.8698 -583.8674 TIMING: 26200 CPU: 578.537, 0.0925599/step Wall: 578.537, 0.0925599/step, 0.354813 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26200 1364.3683 1795.7656 691.1333 20.7820 -8868.9550 -102.7726 0.0000 0.0000 3953.0978 -1146.5806 300.7922 1708.2194 527.5447 42614.2261 -73.2750 93.3962 WRITING COORDINATES TO DCD FILE AT STEP 26200 ENERGY: 26210 1348.2746 1812.0221 697.0764 18.9930 -8851.3348 -128.9964 0.0000 0.0000 3961.8105 -1142.1545 301.4552 495.7596 -205.0493 42600.9342 -116.3662 100.1595 ENERGY: 26220 1374.3865 1732.2902 686.0033 17.2973 -8859.4376 -112.2976 0.0000 0.0000 4016.3897 -1145.3683 305.6081 211.3053 -117.0076 42602.0011 -267.8473 -194.9976 ENERGY: 26230 1366.3902 1738.3433 676.0474 20.8670 -8904.6110 -101.5653 0.0000 0.0000 4061.1787 -1143.3498 309.0161 396.1655 155.8747 42587.1565 -84.9190 -22.8429 ENERGY: 26240 1358.9342 1811.5121 668.2400 20.4537 -8924.1515 -98.0088 0.0000 0.0000 4018.1364 -1144.8839 305.7410 1269.2364 466.7942 42640.1595 418.2587 481.4179 ENERGY: 26250 1368.4711 1764.6824 685.3436 27.4529 -8841.0885 -126.9695 0.0000 0.0000 3983.3423 -1138.7657 303.0935 1098.0483 -50.2619 42760.9706 123.4286 271.1168 ENERGY: 26260 1350.4404 1736.9474 697.9311 19.3346 -8803.9246 -170.0175 0.0000 0.0000 4023.4355 -1145.8531 306.1442 507.3315 -952.5965 42894.5867 -967.6596 -769.7117 ENERGY: 26270 1334.2253 1747.7234 698.8697 23.7823 -8832.4110 -130.2210 0.0000 0.0000 4005.2683 -1152.7630 304.7619 1660.3000 60.4812 42857.3565 -645.1847 -478.6826 ENERGY: 26280 1297.5806 1776.4043 702.7920 30.1766 -8898.9351 -61.8716 0.0000 0.0000 4003.6344 -1150.2188 304.6376 2169.1163 610.7536 42815.6025 300.3941 543.3085 ENERGY: 26290 1335.5298 1760.9971 678.0417 24.3282 -8852.4854 -69.5382 0.0000 0.0000 3975.5485 -1147.5783 302.5005 1532.6343 299.9085 42884.8811 205.0844 386.0646 TIMING: 26300 CPU: 587.685, 0.0914794/step Wall: 587.685, 0.0914794/step, 0.34813 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26300 1347.6714 1733.0322 667.7423 24.7575 -8824.2615 -110.0380 0.0000 0.0000 4009.6497 -1151.4465 305.0953 448.8942 -408.9563 43016.9247 -278.4107 -126.6487 WRITING COORDINATES TO DCD FILE AT STEP 26300 ENERGY: 26310 1358.6999 1788.2943 677.1762 23.8708 -8838.3357 -141.1163 0.0000 0.0000 3985.3615 -1146.0493 303.2472 496.3237 -310.6776 43043.4550 -488.6703 -377.6219 ENERGY: 26320 1348.0963 1788.6183 687.0733 19.1019 -8879.2409 -125.9614 0.0000 0.0000 4006.8375 -1155.4750 304.8813 437.6480 -357.3295 42986.8799 -322.1424 -179.7993 ENERGY: 26330 1348.0512 1742.7728 676.7741 24.0170 -8848.8395 -77.1784 0.0000 0.0000 3973.5464 -1160.8564 302.3481 811.9177 140.5573 42918.4812 -217.2828 -54.6108 ENERGY: 26340 1342.5465 1749.6212 669.3013 22.6104 -8835.5058 -64.7272 0.0000 0.0000 3946.5489 -1169.6046 300.2939 1164.0419 461.3453 42904.6500 203.8438 287.5540 ENERGY: 26350 1368.2991 1778.5244 661.6101 26.9378 -8866.1801 -99.8769 0.0000 0.0000 3967.1364 -1163.5493 301.8604 1066.1347 153.2610 42987.7685 263.3412 405.2282 ENERGY: 26360 1357.2059 1823.2419 677.8291 27.4611 -8901.8423 -125.8279 0.0000 0.0000 3976.3092 -1165.6230 302.5584 448.6083 -578.2250 43076.0349 -705.0945 -542.7722 ENERGY: 26370 1345.0822 1697.7569 665.2011 23.1497 -8795.2335 -82.7914 0.0000 0.0000 3997.0928 -1149.7421 304.1398 1013.1842 342.4074 43065.6823 -159.5601 24.6953 ENERGY: 26380 1360.4967 1741.9116 677.7193 27.7902 -8866.9207 -85.3433 0.0000 0.0000 3989.2829 -1155.0634 303.5455 144.3947 -376.6690 43070.3162 -398.1467 -306.5417 ENERGY: 26390 1387.7361 1781.4487 676.3714 25.1843 -8959.9400 -46.0396 0.0000 0.0000 3974.5408 -1160.6983 302.4238 647.0082 220.8154 43006.1351 -74.7307 8.2492 TIMING: 26400 CPU: 596.84, 0.0915506/step Wall: 596.84, 0.0915506/step, 0.345858 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26400 1363.0804 1809.7188 660.7418 27.1128 -8979.4662 -30.6818 0.0000 0.0000 3989.4836 -1160.0106 303.5608 1292.4233 636.0450 43009.0194 511.4735 662.3968 WRITING COORDINATES TO DCD FILE AT STEP 26400 ENERGY: 26410 1374.0104 1740.9367 658.1211 23.3493 -8921.5876 -49.5880 0.0000 0.0000 4019.1924 -1155.5656 305.8214 373.0333 -545.1479 43101.5457 4.4305 75.1466 ENERGY: 26420 1359.4279 1767.4085 652.8313 27.5741 -8873.9704 -74.0561 0.0000 0.0000 3976.4814 -1164.3032 302.5715 1011.5110 -225.1817 43152.7233 -854.0603 -696.3844 ENERGY: 26430 1354.4296 1772.9400 677.2190 20.9848 -8903.7788 -87.7220 0.0000 0.0000 3993.3280 -1172.5994 303.8533 1472.6267 -168.7150 43168.8607 133.3580 288.4347 ENERGY: 26440 1358.8807 1786.7152 671.1011 33.2910 -8889.7216 -79.3718 0.0000 0.0000 3951.2186 -1167.8868 300.6492 534.4282 -995.7041 43179.5980 -1211.1384 -949.0170 ENERGY: 26450 1370.4658 1730.1340 675.6290 20.0125 -8868.9299 -40.4718 0.0000 0.0000 3943.8898 -1169.2706 300.0916 2237.4286 1140.9122 43064.1679 127.8409 333.2514 ENERGY: 26460 1369.2067 1688.1592 679.7051 27.7788 -8918.9779 -30.7418 0.0000 0.0000 4019.3640 -1165.5059 305.8344 535.4964 -49.2191 43099.0391 611.4639 734.5941 ENERGY: 26470 1385.4507 1754.9409 686.7163 25.0213 -8935.6575 -46.3678 0.0000 0.0000 3954.2428 -1175.6533 300.8793 -215.4655 -798.5959 43156.8352 -757.3433 -661.6811 ENERGY: 26480 1368.9813 1781.3740 664.9287 26.2519 -8924.3626 -47.0704 0.0000 0.0000 3956.0852 -1173.8120 301.0195 1230.6365 704.6377 43117.8803 -103.7637 -8.6791 ENERGY: 26490 1409.9143 1693.0748 657.1651 23.6611 -8905.2613 -56.8302 0.0000 0.0000 3999.8241 -1178.4523 304.3476 320.2900 -307.9213 43133.7360 115.5903 235.2226 TIMING: 26500 CPU: 605.976, 0.0913569/step Wall: 605.976, 0.0913569/step, 0.342588 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26500 1398.3504 1731.9542 654.0093 15.4213 -8920.7375 -66.2509 0.0000 0.0000 4010.7311 -1176.5221 305.1775 1170.1220 282.6867 43106.2636 -337.9184 -250.2099 WRITING COORDINATES TO DCD FILE AT STEP 26500 ENERGY: 26510 1360.6656 1731.2079 661.0320 20.2004 -8940.2449 -48.6656 0.0000 0.0000 4045.9436 -1169.8610 307.8569 1308.8658 92.1339 43117.7332 261.7654 437.9126 ENERGY: 26520 1387.5788 1743.2007 641.0853 23.0918 -8892.9342 -53.8703 0.0000 0.0000 3985.4275 -1166.4204 303.2522 698.0685 -552.2361 43150.3457 -764.5510 -541.4834 ENERGY: 26530 1395.1053 1706.3467 658.8299 22.5599 -8853.4057 -36.1323 0.0000 0.0000 3956.2938 -1150.4024 301.0354 1517.2192 664.9358 43084.1757 -55.0823 128.8877 ENERGY: 26540 1359.2493 1770.5484 664.2405 20.3675 -8852.8594 -97.1003 0.0000 0.0000 3979.7377 -1155.8161 302.8193 766.8655 395.4634 43164.4761 696.1349 883.7883 ENERGY: 26550 1379.4164 1753.3774 662.6099 26.6431 -8866.9960 -140.0849 0.0000 0.0000 4027.0556 -1157.9784 306.4197 -1228.2791 -1185.7686 43278.7593 -609.8260 -504.5963 ENERGY: 26560 1377.3596 1744.0870 657.6870 21.1923 -8899.6107 -107.7879 0.0000 0.0000 4047.2577 -1159.8151 307.9569 -675.7595 -340.0011 43216.1436 -984.3479 -931.3070 ENERGY: 26570 1373.8436 1721.8704 657.7646 25.3985 -8893.7878 -36.6716 0.0000 0.0000 3993.2632 -1158.3190 303.8484 1148.6719 1035.0781 43123.4148 584.0714 590.3980 ENERGY: 26580 1368.7915 1791.0226 665.8029 23.5020 -8910.3559 -53.6348 0.0000 0.0000 3958.3875 -1156.4841 301.1947 118.3133 -707.7918 43167.1889 20.5839 100.4313 ENERGY: 26590 1364.7124 1723.7728 676.5650 24.4508 -8898.9455 -57.7908 0.0000 0.0000 4009.9636 -1157.2716 305.1191 1448.7984 -33.2227 43162.2137 -738.7942 -520.4924 TIMING: 26600 CPU: 615.134, 0.0915822/step Wall: 615.134, 0.0915822/step, 0.340889 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26600 1338.6442 1763.8949 671.1664 20.3530 -8856.2236 -81.1400 0.0000 0.0000 3992.0031 -1151.3019 303.7525 2033.6935 391.3968 43177.5714 330.1985 565.4705 WRITING COORDINATES TO DCD FILE AT STEP 26600 ENERGY: 26610 1345.0981 1719.0371 651.8762 21.5016 -8833.0333 -97.5670 0.0000 0.0000 4043.2501 -1149.8371 307.6519 897.9699 -487.3793 43241.8470 -488.5349 -210.2174 ENERGY: 26620 1317.0546 1768.0571 649.3960 23.0153 -8841.4500 -84.3177 0.0000 0.0000 4022.8808 -1145.3639 306.1020 986.1572 127.0800 43174.2810 -468.1664 -236.1886 ENERGY: 26630 1360.7534 1749.6085 651.5011 20.8874 -8902.2942 -73.9339 0.0000 0.0000 4043.3407 -1150.1371 307.6588 -99.5451 -106.3852 43093.4995 -104.1240 110.5804 ENERGY: 26640 1361.0204 1712.7257 663.4744 23.7687 -8824.7694 -67.7932 0.0000 0.0000 3981.1406 -1150.4329 302.9260 -374.9430 100.3982 43013.3088 15.7392 67.5185 ENERGY: 26650 1359.2880 1773.9154 656.5561 25.2022 -8871.7911 -38.8699 0.0000 0.0000 3944.9977 -1150.7016 300.1759 -135.5469 393.2042 42959.1921 180.0973 228.6165 ENERGY: 26660 1360.2299 1780.9919 639.2188 20.6160 -8881.5837 -51.8224 0.0000 0.0000 3984.8993 -1147.4503 303.2120 189.9251 274.2175 42976.1632 443.0583 525.6126 ENERGY: 26670 1356.5103 1778.8350 640.0290 23.8298 -8830.1318 -92.5255 0.0000 0.0000 3968.5257 -1154.9275 301.9661 294.1152 -27.3817 43014.5352 -5.8977 83.1511 ENERGY: 26680 1360.7957 1749.0490 638.6585 22.6189 -8771.4462 -139.0644 0.0000 0.0000 3998.2840 -1141.1046 304.2304 791.4125 -36.5296 43062.0769 -270.5328 -91.9404 ENERGY: 26690 1340.3900 1763.5639 647.4485 21.6832 -8837.6423 -140.8589 0.0000 0.0000 4067.2603 -1138.1554 309.4789 -94.0649 -1235.8537 43054.4833 -828.7122 -632.9204 TIMING: 26700 CPU: 624.294, 0.091599/step Wall: 624.294, 0.091599/step, 0.338407 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26700 1332.6891 1793.7812 644.2882 28.5488 -8900.0414 -100.4953 0.0000 0.0000 4051.9736 -1149.2558 308.3157 1929.5158 718.1163 42835.5534 -864.0554 -596.4241 WRITING COORDINATES TO DCD FILE AT STEP 26700 ENERGY: 26710 1336.4715 1818.6603 627.8669 25.1179 -8883.4673 -100.3922 0.0000 0.0000 4030.9708 -1144.7721 306.7176 1872.0057 1301.6904 42752.1109 1188.0170 1470.4874 ENERGY: 26720 1373.7168 1760.1330 641.0776 29.2214 -8857.6396 -130.9574 0.0000 0.0000 4053.1264 -1131.3217 308.4034 -1874.5772 -1608.1575 42870.4065 -558.5287 -381.9989 ENERGY: 26730 1377.3454 1752.9456 646.4697 23.3138 -8858.0301 -108.0528 0.0000 0.0000 4032.7332 -1133.2752 306.8517 -1074.1066 -274.7546 42804.7011 -1069.3008 -1012.1049 ENERGY: 26740 1370.0287 1764.4394 660.2915 26.2417 -8847.9164 -90.6471 0.0000 0.0000 3979.4854 -1138.0767 302.8001 271.4440 844.3294 42700.1471 1032.6463 1051.7149 ENERGY: 26750 1362.3445 1768.5179 663.1559 22.9417 -8890.3878 -76.0945 0.0000 0.0000 4021.1654 -1128.3569 305.9715 -1447.6999 -1258.6144 42733.5519 -547.7920 -463.9538 ENERGY: 26760 1356.5250 1723.8028 645.0205 31.2353 -8931.0065 -18.8738 0.0000 0.0000 4070.6018 -1122.6949 309.7331 1800.1532 1437.8584 42605.1862 -175.9232 -77.0378 ENERGY: 26770 1368.0635 1746.5538 651.9925 20.4584 -8914.9099 -51.7451 0.0000 0.0000 4049.4948 -1130.0921 308.1271 1839.5890 1033.2945 42659.9440 1418.0363 1565.3126 ENERGY: 26780 1394.4848 1764.6804 660.2728 26.3119 -8898.4085 -99.2083 0.0000 0.0000 4019.6555 -1132.2114 305.8566 -193.0435 -1416.4179 42862.4466 -891.5626 -688.4835 ENERGY: 26790 1354.9300 1795.2716 658.5464 13.0824 -8926.2808 -53.5721 0.0000 0.0000 4018.3952 -1139.6272 305.7607 2210.4914 1241.9769 42849.1071 -219.7651 46.2089 TIMING: 26800 CPU: 633.444, 0.0914945/step Wall: 633.444, 0.0914945/step, 0.33548 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26800 1331.3121 1751.2247 653.7516 25.0028 -8885.9306 -86.5692 0.0000 0.0000 4065.2969 -1145.9117 309.3295 -338.3111 -727.6578 43018.5841 359.4096 622.9020 WRITING COORDINATES TO DCD FILE AT STEP 26800 ENERGY: 26810 1360.5914 1753.0760 643.9821 14.7707 -8902.1784 -77.7024 0.0000 0.0000 4072.3880 -1135.0725 309.8690 -906.0191 -662.9278 43093.7993 -1198.9783 -1075.6599 ENERGY: 26820 1346.3054 1766.0477 661.7333 23.8173 -8919.3460 -58.0846 0.0000 0.0000 4051.9955 -1127.5314 308.3174 27.4782 612.0976 43103.0458 465.1179 554.6912 ENERGY: 26830 1340.6873 1770.0428 660.3987 17.8784 -8868.2404 -74.1301 0.0000 0.0000 4027.5434 -1125.8199 306.4568 -487.6230 28.8166 43203.2148 75.2487 128.8046 ENERGY: 26840 1333.8814 1701.6994 654.4273 21.5561 -8798.6126 -94.6342 0.0000 0.0000 4050.6100 -1131.0726 308.2119 -860.3786 -702.5236 43304.8596 -505.3009 -478.2244 ENERGY: 26850 1351.2233 1803.7328 655.6215 24.1239 -8844.3001 -113.6444 0.0000 0.0000 3989.4669 -1133.7761 303.5595 238.7004 -161.1087 43256.0240 -657.2608 -537.1589 ENERGY: 26860 1357.7853 1751.0170 647.3010 15.6709 -8884.1686 -63.2825 0.0000 0.0000 4035.6150 -1140.0619 307.0710 807.2962 -50.4944 43137.2959 -132.4764 -1.2657 ENERGY: 26870 1338.1369 1733.4347 662.6304 23.9751 -8922.8521 -29.2794 0.0000 0.0000 4058.8017 -1135.1527 308.8353 1297.6281 434.6091 43050.8367 -172.8606 45.1244 ENERGY: 26880 1338.6025 1708.4263 655.9383 17.0094 -8892.1020 -43.8861 0.0000 0.0000 4083.6840 -1132.3276 310.7285 2198.7767 961.3144 43037.4498 961.4101 1101.8732 ENERGY: 26890 1365.2794 1814.8313 661.3395 27.4890 -8890.1717 -118.6455 0.0000 0.0000 4013.1305 -1126.7474 305.3601 676.1973 -578.3650 43176.5328 -92.4535 136.5791 TIMING: 26900 CPU: 642.605, 0.0916158/step Wall: 642.605, 0.0916158/step, 0.33338 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26900 1380.4420 1765.0511 665.9100 23.4081 -8860.7441 -121.5501 0.0000 0.0000 4029.3406 -1118.1425 306.5935 784.6681 -291.8700 43291.9930 -884.4460 -640.4394 WRITING COORDINATES TO DCD FILE AT STEP 26900 ENERGY: 26910 1393.7480 1764.1309 679.7248 24.8910 -8845.0457 -107.1152 0.0000 0.0000 3973.2328 -1116.4335 302.3243 -642.5702 -975.2346 43324.5368 -578.1635 -401.0237 ENERGY: 26920 1379.7934 1708.0861 675.0180 19.4989 -8881.7183 -49.0309 0.0000 0.0000 4033.2391 -1115.1137 306.8902 25.1948 -158.1416 43192.0059 -1087.9182 -986.3139 ENERGY: 26930 1349.6246 1799.6501 676.4659 27.1341 -8975.3321 18.8110 0.0000 0.0000 3997.8392 -1105.8072 304.1966 2008.6076 1775.4790 43066.4967 1119.1619 1162.9452 ENERGY: 26940 1369.1438 1739.6843 675.1802 30.0993 -8955.6375 -11.9050 0.0000 0.0000 4047.0230 -1106.4119 307.9390 290.4650 -243.6639 43180.6127 744.0645 859.3107 ENERGY: 26950 1375.7129 1747.9458 678.0318 27.8195 -8913.0300 -36.7968 0.0000 0.0000 4015.0568 -1105.2600 305.5067 1158.8172 206.7414 43271.1652 -269.2855 -175.9480 ENERGY: 26960 1360.7826 1723.0615 692.5742 25.2288 -8915.8288 -37.9872 0.0000 0.0000 4047.2635 -1104.9054 307.9573 1843.4170 477.4263 43396.2879 324.5467 493.3099 ENERGY: 26970 1350.1653 1796.8645 679.6826 21.0236 -8931.9442 -44.5572 0.0000 0.0000 4026.7337 -1102.0317 306.3952 454.5087 -965.0000 43506.7267 -550.9680 -263.7644 ENERGY: 26980 1353.3283 1769.4227 675.6759 28.0323 -8914.8047 -28.8069 0.0000 0.0000 4019.7351 -1097.4174 305.8627 549.6202 -352.6443 43431.2703 -1332.6414 -1097.6504 ENERGY: 26990 1381.0548 1705.5569 670.4619 21.0378 -8994.7554 53.3943 0.0000 0.0000 4068.9644 -1094.2853 309.6085 1265.7392 1337.3055 43295.8272 565.3388 779.1153 TIMING: 27000 CPU: 651.748, 0.0914238/step Wall: 651.748, 0.0914238/step, 0.330142 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27000 1360.3767 1760.0513 674.9336 28.3062 -9013.2518 49.1230 0.0000 0.0000 4045.6321 -1094.8289 307.8332 -815.2251 -427.5418 43365.9204 460.2091 470.4985 WRITING COORDINATES TO DCD FILE AT STEP 27000 ENERGY: 27010 1354.1358 1779.4440 658.6958 23.7783 -8996.8959 13.6414 0.0000 0.0000 4064.1849 -1103.0157 309.2449 -670.2614 -293.8127 43434.9315 -322.1273 -373.2841 ENERGY: 27020 1331.4728 1753.7531 652.9401 20.3393 -8917.3338 -17.8372 0.0000 0.0000 4074.3678 -1102.2977 310.0197 978.5170 346.7768 43456.9794 204.0033 183.7194 ENERGY: 27030 1367.9663 1800.7066 655.6794 23.1704 -8930.5208 -36.4968 0.0000 0.0000 4015.9212 -1103.5737 305.5725 839.9672 -655.3011 43496.4927 -250.8960 -170.7114 ENERGY: 27040 1349.2745 1806.4385 663.7211 27.4102 -8957.2539 -29.4481 0.0000 0.0000 4047.9460 -1091.9117 308.0092 2307.5078 82.0007 43453.9967 -774.9151 -467.7767 ENERGY: 27050 1361.9845 1785.2946 656.6629 24.2594 -8941.2218 -22.3796 0.0000 0.0000 4039.6564 -1095.7436 307.3785 1901.5562 -60.7043 43412.1467 -33.7176 277.1933 ENERGY: 27060 1382.8448 1765.0949 675.0664 24.3336 -8887.5716 -16.2612 0.0000 0.0000 3960.2663 -1096.2268 301.3377 1177.5561 5.6309 43377.9698 -533.6296 -252.9522 ENERGY: 27070 1397.8896 1738.9927 673.7881 22.4778 -8869.5177 -67.8462 0.0000 0.0000 4005.9797 -1098.2360 304.8160 1628.6228 1315.5881 43340.8343 720.0165 853.5670 ENERGY: 27080 1365.0487 1703.7344 685.2231 21.1119 -8839.6673 -97.8381 0.0000 0.0000 4060.0786 -1102.3088 308.9324 -657.7953 -621.5062 43492.1350 422.8505 489.0155 ENERGY: 27090 1358.9196 1799.1205 671.3617 29.5235 -8812.1600 -146.0758 0.0000 0.0000 4003.9652 -1095.3452 304.6627 -800.8264 -912.9775 43545.8761 -982.2412 -992.4434 TIMING: 27100 CPU: 661.052, 0.0930424/step Wall: 661.052, 0.0930424/step, 0.333402 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27100 1351.2985 1761.1558 670.7594 19.3277 -8825.3953 -118.2932 0.0000 0.0000 4044.9957 -1096.1515 307.7847 1299.2435 614.5671 43478.5079 174.5351 226.4948 WRITING COORDINATES TO DCD FILE AT STEP 27100 ENERGY: 27110 1367.5109 1767.4278 666.3314 24.1318 -8786.4744 -105.9941 0.0000 0.0000 3974.7935 -1092.2731 302.4430 1082.9183 -152.1010 43472.3692 13.2393 161.0825 ENERGY: 27120 1369.6877 1735.7956 668.2150 21.3956 -8853.0695 -76.8464 0.0000 0.0000 4038.3725 -1096.4496 307.2808 987.3529 -447.9995 43409.3837 -508.8500 -315.0499 ENERGY: 27130 1327.8344 1702.9230 666.9258 18.9548 -8890.0885 -62.1514 0.0000 0.0000 4145.6849 -1089.9170 315.4462 1048.5781 -241.4331 43325.9497 -432.7824 -209.5009 ENERGY: 27140 1335.1498 1716.8523 654.7311 19.8900 -8924.1474 0.3533 0.0000 0.0000 4103.7837 -1093.3873 312.2579 1897.2263 695.4440 43167.3202 72.8826 241.4890 ENERGY: 27150 1341.3625 1758.1950 649.3314 24.1294 -8918.2233 -19.2452 0.0000 0.0000 4066.2020 -1098.2481 309.3983 1540.5502 608.4571 43153.2501 528.8970 690.5450 ENERGY: 27160 1342.7901 1770.5090 651.0402 20.4967 -8922.6213 -54.6802 0.0000 0.0000 4100.3815 -1092.0839 311.9991 -424.7316 -1134.4269 43213.1213 -739.9077 -583.3292 ENERGY: 27170 1368.4684 1787.5261 665.6437 25.0970 -8899.7727 -73.7861 0.0000 0.0000 4035.2578 -1091.5657 307.0438 199.4388 -162.5385 43140.1952 -601.7412 -509.0311 ENERGY: 27180 1375.2975 1764.4666 671.5293 19.1356 -8941.5701 -54.6520 0.0000 0.0000 4086.8732 -1078.9199 310.9712 567.2877 217.6650 43042.2952 182.3686 300.9319 ENERGY: 27190 1359.9987 1764.3197 665.7121 16.1412 -8943.4248 -40.6063 0.0000 0.0000 4093.8418 -1084.0176 311.5015 889.3128 344.2550 43007.1043 231.4886 292.8264 TIMING: 27200 CPU: 670.442, 0.0938965/step Wall: 670.442, 0.0938965/step, 0.333854 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27200 1395.2935 1798.7471 657.9455 23.6332 -8934.1738 -33.6371 0.0000 0.0000 4012.1831 -1080.0085 305.2880 1263.9547 513.5050 43037.2798 262.5455 420.7547 WRITING COORDINATES TO DCD FILE AT STEP 27200 ENERGY: 27210 1388.5365 1743.2707 663.6623 18.0543 -8857.9420 -51.7647 0.0000 0.0000 4013.0635 -1083.1194 305.3550 1652.5532 645.8403 43144.1803 749.1999 905.0948 ENERGY: 27220 1405.0654 1757.6824 680.9167 25.6612 -8815.8942 -90.8476 0.0000 0.0000 3957.5322 -1079.8838 301.1296 -241.6182 -1232.7737 43343.1730 -1035.6625 -831.3198 ENERGY: 27230 1383.5005 1753.6137 692.2590 19.1591 -8809.2952 -70.2904 0.0000 0.0000 3958.8563 -1072.1970 301.2304 1527.1554 531.0165 43336.0377 -472.7046 -250.9020 ENERGY: 27240 1351.0116 1792.8433 688.9538 25.3840 -8872.5829 -56.0340 0.0000 0.0000 3990.8478 -1079.5764 303.6646 450.4810 -133.7049 43340.4522 23.4554 214.9882 ENERGY: 27250 1381.9918 1761.3235 691.4248 22.8597 -8858.2792 -67.6402 0.0000 0.0000 3990.2760 -1078.0437 303.6211 -244.3399 -476.8193 43344.1742 -425.7698 -253.8954 ENERGY: 27260 1387.3351 1761.7981 697.1782 19.9263 -8841.2966 -69.6514 0.0000 0.0000 3978.2279 -1066.4823 302.7044 273.4428 314.0273 43271.5906 -341.2447 -249.7677 ENERGY: 27270 1377.0725 1808.7964 695.4451 19.4753 -8900.0043 -94.2959 0.0000 0.0000 4033.7112 -1059.7997 306.9261 -455.0864 -285.9130 43248.4215 160.0633 308.1190 ENERGY: 27280 1348.7423 1787.2535 687.7017 19.2970 -8881.1376 -88.0922 0.0000 0.0000 4066.3324 -1059.9029 309.4083 23.4923 155.4185 43209.5958 -329.8781 -230.5609 ENERGY: 27290 1358.8068 1745.0120 677.3705 22.3459 -8855.1311 -77.3958 0.0000 0.0000 4074.2091 -1054.7826 310.0076 -74.7015 144.6906 43187.5261 303.0286 450.4463 TIMING: 27300 CPU: 679.674, 0.0923243/step Wall: 679.674, 0.0923243/step, 0.3257 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27300 1340.9892 1765.8262 673.8840 23.2717 -8861.9237 -92.4590 0.0000 0.0000 4087.9046 -1062.5070 311.0497 -250.7932 -239.3974 43200.5680 -548.3137 -441.1492 WRITING COORDINATES TO DCD FILE AT STEP 27300 ENERGY: 27310 1333.0583 1746.4633 676.6167 22.8742 -8904.3316 -56.4015 0.0000 0.0000 4112.6116 -1069.1090 312.9297 1071.9708 864.3681 43171.0945 324.6253 413.2589 ENERGY: 27320 1371.4122 1738.8781 694.9558 22.3067 -8839.0103 -91.7946 0.0000 0.0000 4037.1094 -1066.1427 307.1847 279.9248 -367.4134 43313.6921 193.4000 371.6495 ENERGY: 27330 1389.6079 1739.5373 687.4179 21.2628 -8776.8367 -97.3498 0.0000 0.0000 3981.0896 -1055.2710 302.9221 -904.8501 -1595.7287 43377.4876 -1306.1493 -1164.8301 ENERGY: 27340 1384.3339 1717.8317 674.4758 28.9256 -8865.0044 -59.8621 0.0000 0.0000 4063.4317 -1055.8678 309.1875 1423.6898 791.0539 43222.7437 -510.8357 -305.5260 ENERGY: 27350 1390.8067 1781.7660 666.3186 23.5123 -8900.1937 -54.5218 0.0000 0.0000 4028.2151 -1064.0968 306.5079 335.9813 -366.6165 43158.0514 387.0846 535.0454 ENERGY: 27360 1377.6380 1760.1791 669.0015 19.3831 -8925.1312 -30.5353 0.0000 0.0000 4068.8265 -1060.6384 309.5980 494.7599 -53.6178 43058.3341 -645.5717 -441.6473 ENERGY: 27370 1352.3734 1789.5499 665.5427 23.2345 -8866.0617 -15.3944 0.0000 0.0000 3994.3399 -1056.4156 303.9303 1663.7214 1344.1287 42988.5386 629.5209 794.2755 ENERGY: 27380 1375.7097 1807.4436 662.0413 21.6834 -8864.9146 -49.1336 0.0000 0.0000 3999.9273 -1047.2430 304.3555 -517.1939 -571.6930 43102.6712 417.9534 545.3233 ENERGY: 27390 1408.1180 1809.5096 662.7862 24.9319 -8872.5232 -83.2029 0.0000 0.0000 4013.5469 -1036.8335 305.3918 -423.3288 -516.7593 43149.8230 -1007.3029 -887.4993 TIMING: 27400 CPU: 688.903, 0.0922944/step Wall: 688.903, 0.0922944/step, 0.32303 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27400 1398.1241 1766.4852 658.8632 19.4914 -8901.4183 -73.5538 0.0000 0.0000 4083.7227 -1048.2854 310.7315 1037.3855 791.3909 43122.4186 545.5528 656.0839 WRITING COORDINATES TO DCD FILE AT STEP 27400 ENERGY: 27410 1382.8704 1789.5726 669.7801 24.3232 -8800.7864 -125.9340 0.0000 0.0000 4011.2481 -1048.9260 305.2169 -816.5746 -1225.0920 43195.8353 -558.2612 -406.6902 ENERGY: 27420 1352.0525 1782.3702 652.8596 24.4699 -8839.2167 -71.7428 0.0000 0.0000 4038.0741 -1061.1332 307.2581 1407.9681 824.4851 43106.0053 -348.9815 -225.8712 ENERGY: 27430 1397.2272 1849.3774 663.2213 22.0355 -8891.0228 -63.1768 0.0000 0.0000 3968.4891 -1053.8492 301.9633 1099.0601 607.8205 43128.2416 693.7540 946.6989 ENERGY: 27440 1409.6303 1811.3512 675.6248 22.5856 -8870.8060 -77.5803 0.0000 0.0000 3976.7983 -1052.3960 302.5956 -846.3624 -989.1796 43269.0481 -651.2132 -430.6336 ENERGY: 27450 1337.4738 1763.9561 676.6989 18.9283 -8826.9367 -84.0434 0.0000 0.0000 4075.0181 -1038.9050 310.0692 -241.0962 264.2868 43302.5215 -473.3817 -360.8342 ENERGY: 27460 1348.8370 1761.9223 670.1221 26.3522 -8816.2409 -75.7202 0.0000 0.0000 4046.3631 -1038.3645 307.8888 -1473.3071 -805.7526 43362.8285 -244.1055 -169.7202 ENERGY: 27470 1384.2700 1770.6518 648.9810 19.3355 -8875.3584 -53.8743 0.0000 0.0000 4071.9022 -1034.0923 309.8321 -565.7403 -145.2706 43346.8199 -584.2830 -584.0723 ENERGY: 27480 1401.1806 1783.6163 660.6967 19.7888 -8871.2281 -48.3065 0.0000 0.0000 4020.8434 -1033.4087 305.9470 771.8317 724.3048 43316.0923 561.7961 669.0833 ENERGY: 27490 1388.0996 1780.6064 665.3628 20.7295 -8860.5829 -54.7696 0.0000 0.0000 4031.4866 -1029.0677 306.7568 724.2264 -37.2815 43398.5221 386.4880 465.4592 TIMING: 27500 CPU: 698.077, 0.09174/step Wall: 698.077, 0.09174/step, 0.318542 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27500 1363.8031 1808.0190 675.4804 18.9090 -8896.8766 -52.0186 0.0000 0.0000 4050.5505 -1032.1332 308.2074 42.7411 -980.4971 43491.9154 -1253.1450 -1020.6868 WRITING COORDINATES TO DCD FILE AT STEP 27500 ENERGY: 27510 1367.8841 1764.8229 683.7819 17.7929 -8884.4764 -19.0228 0.0000 0.0000 4047.0264 -1022.1911 307.9393 1715.5346 762.5911 43421.5101 20.8684 296.0373 ENERGY: 27520 1414.3320 1706.4779 678.3299 23.5042 -8875.9933 -13.4218 0.0000 0.0000 4048.5141 -1018.2569 308.0525 -299.7046 -651.8287 43411.1530 -119.2835 69.6337 ENERGY: 27530 1423.2471 1748.5572 667.6176 17.9029 -8919.1800 -33.1914 0.0000 0.0000 4073.5476 -1021.4990 309.9573 560.5447 553.2295 43344.7286 -125.0785 24.8106 ENERGY: 27540 1408.6676 1826.9976 671.6682 17.3911 -8939.6067 -40.4914 0.0000 0.0000 4029.4235 -1025.9502 306.5999 -180.0233 -213.9299 43340.4115 324.5566 417.6118 ENERGY: 27550 1384.9999 1795.2510 674.3699 20.0623 -8930.6140 -58.1872 0.0000 0.0000 4088.3930 -1025.7252 311.0869 -400.0911 -510.4879 43358.0715 -461.8656 -317.4144 ENERGY: 27560 1366.8156 1762.3579 680.2248 16.3030 -8834.0209 -86.1632 0.0000 0.0000 4069.3505 -1025.1323 309.6379 519.5112 245.6776 43307.8751 -262.7128 -139.0520 ENERGY: 27570 1424.3222 1774.3755 680.7823 20.6115 -8862.1182 -78.3214 0.0000 0.0000 4019.5356 -1020.8124 305.8475 -218.7510 -575.3025 43271.5444 -195.5052 -77.3352 ENERGY: 27580 1390.8701 1813.6004 669.2150 20.6737 -8926.0583 -22.2299 0.0000 0.0000 4039.8658 -1014.0633 307.3944 1454.0589 841.4248 43138.6863 -36.9503 127.1650 ENERGY: 27590 1401.7796 1762.3320 661.5139 18.8769 -8907.1092 -36.3466 0.0000 0.0000 4078.7884 -1020.1651 310.3560 1270.1401 662.0320 43151.3981 868.7441 1062.6704 TIMING: 27600 CPU: 707.157, 0.0907954/step Wall: 707.157, 0.0907954/step, 0.31274 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27600 1412.1843 1751.6952 662.3315 23.5870 -8832.3212 -78.2870 0.0000 0.0000 4033.8451 -1026.9651 306.9363 -599.5838 -994.2946 43304.1925 -727.4602 -534.5941 WRITING COORDINATES TO DCD FILE AT STEP 27600 ENERGY: 27610 1414.8409 1760.2589 661.5319 22.3274 -8884.4264 -67.3154 0.0000 0.0000 4063.0705 -1029.7121 309.1601 -271.6029 -400.6258 43321.2064 -620.2675 -515.3100 ENERGY: 27620 1392.4133 1753.6811 666.7114 22.0551 -8881.9812 -80.9150 0.0000 0.0000 4099.5961 -1028.4393 311.9393 270.2985 207.8863 43309.9971 -185.0751 -32.0682 ENERGY: 27630 1420.8065 1767.6718 675.5549 30.3168 -8836.3869 -57.9466 0.0000 0.0000 3968.0850 -1031.8985 301.9326 -433.0082 -694.9804 43296.3221 -32.3418 46.7226 ENERGY: 27640 1402.3788 1756.6836 662.8824 20.0050 -8935.6296 -24.1335 0.0000 0.0000 4078.1258 -1039.6875 310.3056 706.1305 287.3888 43181.1789 -520.5089 -392.0252 ENERGY: 27650 1386.8319 1747.9755 668.2391 24.3492 -8977.3597 16.4656 0.0000 0.0000 4097.3197 -1036.1787 311.7661 1922.6388 1287.4282 43134.6281 851.4370 1005.4544 ENERGY: 27660 1410.9944 1742.3137 667.6191 21.6926 -8908.1174 -42.9166 0.0000 0.0000 4059.8721 -1048.5420 308.9167 308.7867 -507.8872 43335.9645 555.6417 683.0825 ENERGY: 27670 1445.2210 1767.1903 665.1975 22.9530 -8919.4589 -59.6761 0.0000 0.0000 4042.9173 -1035.6561 307.6266 -624.1896 -1383.5805 43447.9548 -1410.2845 -1194.1632 ENERGY: 27680 1431.0480 1775.1017 669.2374 25.6972 -8939.5301 -16.1609 0.0000 0.0000 4009.2661 -1045.3406 305.0661 1474.0995 898.5935 43336.1477 -207.0673 -7.9835 ENERGY: 27690 1438.9409 1765.2520 678.6337 24.9606 -8993.7792 -20.7458 0.0000 0.0000 4064.0012 -1042.7365 309.2309 -943.5088 -1079.7872 43330.2065 -223.7262 -56.6759 TIMING: 27700 CPU: 716.261, 0.0910403/step Wall: 716.261, 0.0910403/step, 0.311054 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27700 1425.4126 1759.3458 686.1027 17.8129 -8985.1010 7.9502 0.0000 0.0000 4042.6614 -1045.8155 307.6071 412.2449 491.4127 43211.0587 -552.4179 -422.8146 WRITING COORDINATES TO DCD FILE AT STEP 27700 ENERGY: 27710 1422.9738 1795.0818 687.6307 22.1812 -8976.7445 -2.6512 0.0000 0.0000 4012.0178 -1039.5106 305.2754 523.7360 934.7781 43151.6472 688.5166 788.5102 ENERGY: 27720 1466.2260 1767.5466 692.6389 20.8055 -8979.5438 -38.2649 0.0000 0.0000 4042.1311 -1028.4606 307.5668 -421.2969 -190.1101 43226.1595 745.4919 825.1483 ENERGY: 27730 1449.7378 1795.9231 684.9816 26.1247 -8956.7552 -53.7227 0.0000 0.0000 4035.1869 -1018.5239 307.0384 -809.6493 -888.4808 43278.7054 -895.3361 -813.1824 ENERGY: 27740 1421.9591 1742.8477 676.8063 17.3496 -8932.2563 -47.8723 0.0000 0.0000 4106.8114 -1014.3545 312.4883 1324.1373 857.9150 43163.9309 165.1267 322.3184 ENERGY: 27750 1382.0490 1765.8112 675.4207 16.6283 -8900.7083 -21.4534 0.0000 0.0000 4069.7414 -1012.5110 309.6677 1328.8393 670.8981 43167.6940 572.2394 744.4060 ENERGY: 27760 1401.0292 1785.9471 668.1804 21.6761 -8903.1672 -69.7660 0.0000 0.0000 4080.0013 -1016.0991 310.4483 -353.8128 -852.8798 43269.2662 -443.8304 -219.5359 ENERGY: 27770 1427.3928 1819.6521 684.5028 24.1987 -8870.0202 -81.9554 0.0000 0.0000 3978.9788 -1017.2503 302.7615 340.3700 316.5760 43238.1253 -512.8191 -305.4904 ENERGY: 27780 1412.3156 1729.3102 680.2430 25.4715 -8888.5215 -52.1635 0.0000 0.0000 4070.6339 -1022.7107 309.7356 -997.7565 -559.8140 43205.1881 121.5076 272.3665 ENERGY: 27790 1400.9723 1740.5257 686.4139 28.9677 -8817.4071 -87.0165 0.0000 0.0000 4027.8249 -1019.7191 306.4782 -831.1278 -303.6947 43190.4797 -601.0570 -573.1989 TIMING: 27800 CPU: 725.485, 0.092241/step Wall: 725.485, 0.092241/step, 0.312594 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27800 1393.7338 1765.1255 679.1050 17.5801 -8849.8785 -87.8320 0.0000 0.0000 4068.4882 -1013.6779 309.5723 -89.1745 68.9443 43106.4982 201.3170 260.5450 WRITING COORDINATES TO DCD FILE AT STEP 27800 ENERGY: 27810 1431.8083 1767.6582 688.5874 19.3271 -8834.7547 -98.3409 0.0000 0.0000 4028.3764 -997.3381 306.5202 416.6818 57.6097 43076.7047 -9.9642 110.2247 ENERGY: 27820 1405.4671 1728.7162 690.9189 21.8082 -8834.0237 -121.1869 0.0000 0.0000 4114.6192 -993.6811 313.0824 968.9245 106.5362 43095.5178 111.6121 259.9272 ENERGY: 27830 1431.6482 1757.9616 687.4354 22.9598 -8803.6087 -133.8450 0.0000 0.0000 4033.8193 -1003.6294 306.9343 909.4103 -51.2090 43163.8285 -140.2097 121.5655 ENERGY: 27840 1394.6364 1775.7167 670.5284 23.3622 -8765.4222 -131.0502 0.0000 0.0000 4027.6953 -1004.5333 306.4684 86.4961 -642.3545 43228.9031 -901.9760 -664.1171 ENERGY: 27850 1414.6954 1804.7024 677.6055 25.1460 -8821.6415 -119.9056 0.0000 0.0000 4008.6459 -1010.7519 305.0189 530.0234 643.2418 43196.8632 61.6060 281.6388 ENERGY: 27860 1435.9596 1743.6511 668.3967 22.4634 -8796.5047 -113.3763 0.0000 0.0000 4036.0031 -1003.4072 307.1005 -1280.5112 -635.8350 43211.4429 -223.0357 -88.7351 ENERGY: 27870 1440.7707 1744.1010 670.4854 19.5636 -8823.0952 -70.6059 0.0000 0.0000 4014.5400 -1004.2404 305.4674 -750.1600 36.8430 43147.3365 -416.6402 -417.1252 ENERGY: 27880 1405.0152 1769.0249 676.5418 20.1458 -8850.6329 -60.8500 0.0000 0.0000 4039.7594 -1000.9958 307.3863 424.4456 705.8767 43106.5061 590.8654 646.8005 ENERGY: 27890 1403.5596 1797.6489 667.8261 17.6585 -8833.5572 -97.4074 0.0000 0.0000 4047.4197 -996.8518 307.9692 -497.8379 -1017.4651 43217.2242 -80.2084 -1.3185 TIMING: 27900 CPU: 734.654, 0.0916913/step Wall: 734.654, 0.0916913/step, 0.308185 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27900 1445.0775 1773.3540 682.2162 28.4644 -8830.4271 -84.0672 0.0000 0.0000 3986.5573 -998.8249 303.3382 764.1340 -157.9448 43217.5922 -1485.5499 -1261.1068 WRITING COORDINATES TO DCD FILE AT STEP 27900 ENERGY: 27910 1415.3306 1758.4971 673.4541 22.3776 -8851.5525 -94.8776 0.0000 0.0000 4083.4727 -993.2981 310.7125 2209.5437 1005.8355 43166.4297 753.3791 989.7223 ENERGY: 27920 1408.4600 1806.1717 674.4694 22.1802 -8838.1629 -116.4835 0.0000 0.0000 4044.0249 -999.3401 307.7109 -749.4864 -1682.3634 43239.0745 -837.3248 -580.5429 ENERGY: 27930 1403.0582 1746.7702 660.6448 19.4798 -8838.9876 -113.6405 0.0000 0.0000 4120.1283 -1002.5470 313.5016 -87.3787 -507.7664 43107.0874 -1374.0800 -1146.5176 ENERGY: 27940 1393.4337 1747.2370 678.6159 23.4032 -8848.6150 -33.2246 0.0000 0.0000 4051.3494 -987.8003 308.2682 2113.2900 2054.3969 42870.4063 1306.5324 1414.9107 ENERGY: 27950 1416.8573 1774.9978 687.8591 17.6998 -8834.0387 -62.7796 0.0000 0.0000 4019.1888 -980.2154 305.8211 -352.0336 -560.6157 42966.3359 497.3517 582.0677 ENERGY: 27960 1385.3748 1791.1126 686.5045 24.1419 -8843.0952 -80.7510 0.0000 0.0000 4059.1226 -977.5898 308.8597 880.1218 343.6558 43060.7116 -500.5695 -424.9459 ENERGY: 27970 1381.6241 1747.8182 686.1286 22.3859 -8829.5502 -81.2268 0.0000 0.0000 4098.4297 -974.3905 311.8506 361.1257 -446.4016 43142.2331 84.8872 250.1058 ENERGY: 27980 1409.4922 1783.8270 676.0039 18.0912 -8789.5440 -104.8740 0.0000 0.0000 4024.4236 -982.5801 306.2194 427.7477 -530.5503 43166.9781 -1110.4594 -964.9349 ENERGY: 27990 1395.5263 1744.1447 682.3044 17.7878 -8811.1726 -101.5726 0.0000 0.0000 4086.0486 -986.9335 310.9085 1612.5569 713.5122 43075.9496 143.6445 320.6783 TIMING: 28000 CPU: 743.862, 0.092081/step Wall: 743.862, 0.092081/step, 0.306937 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28000 1400.4814 1778.7503 675.1889 16.0534 -8816.2280 -103.0431 0.0000 0.0000 4063.0538 -985.7433 309.1588 147.2537 -640.6927 43070.1379 -96.3116 136.0007 WRITING COORDINATES TO DCD FILE AT STEP 28000 ENERGY: 28010 1400.8632 1762.0216 674.5014 18.0725 -8835.6843 -98.3720 0.0000 0.0000 4093.1696 -985.4281 311.4503 46.8430 -308.8926 42986.1827 -931.5720 -801.6325 ENERGY: 28020 1400.5770 1763.6871 682.7418 17.1980 -8865.6578 -48.4001 0.0000 0.0000 4063.0164 -986.8376 309.1559 1786.9149 1883.7893 42848.1753 1274.9135 1425.5587 ENERGY: 28030 1415.7206 1783.7137 690.7475 23.6069 -8848.0217 -132.7673 0.0000 0.0000 4068.9387 -998.0616 309.6066 -777.2508 -776.9606 43001.2431 269.5947 304.5142 ENERGY: 28040 1391.4966 1789.3716 688.2972 20.9073 -8839.0214 -130.4933 0.0000 0.0000 4082.2175 -997.2246 310.6170 -610.2730 -726.1622 43104.8031 -1268.3685 -1177.7703 ENERGY: 28050 1362.2970 1770.8705 697.4882 18.5674 -8826.5418 -124.9099 0.0000 0.0000 4107.1084 -995.1202 312.5109 801.2690 330.3835 43061.0422 -54.0518 42.1659 ENERGY: 28060 1377.5626 1735.1257 672.6659 14.3980 -8796.8261 -106.7164 0.0000 0.0000 4120.8699 -982.9206 313.5580 64.9091 -673.2863 43032.1010 -26.8034 55.0860 ENERGY: 28070 1373.8644 1770.0829 661.7546 21.5240 -8868.3155 -52.0750 0.0000 0.0000 4094.3621 -998.8025 311.5411 1369.6202 85.3482 42974.1448 -616.2402 -449.9656 ENERGY: 28080 1330.3594 1823.8909 661.6660 21.4120 -8890.2150 -49.5395 0.0000 0.0000 4110.7983 -991.6280 312.7917 1594.6571 76.2585 42922.4807 282.2528 447.9915 ENERGY: 28090 1321.2136 1763.1702 673.5012 20.1148 -8844.0123 -32.9941 0.0000 0.0000 4106.1950 -992.8116 312.4414 1813.9087 509.7728 42921.6169 -217.9549 75.5756 TIMING: 28100 CPU: 753.113, 0.092505/step Wall: 753.113, 0.092505/step, 0.30578 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28100 1351.8316 1805.0398 682.0384 17.3891 -8820.5431 -87.0318 0.0000 0.0000 4070.5723 -980.7037 309.7309 880.8724 56.5320 42974.0348 278.9874 405.9795 WRITING COORDINATES TO DCD FILE AT STEP 28100 ENERGY: 28110 1363.0607 1787.2668 658.6607 19.4518 -8853.6497 -71.8015 0.0000 0.0000 4116.8605 -980.1506 313.2530 277.6302 -209.4698 43019.7158 -226.6248 -136.3878 ENERGY: 28120 1328.5125 1790.3646 658.3786 18.7520 -8925.1977 -76.9839 0.0000 0.0000 4215.3134 -990.8604 320.7443 888.8981 61.7207 43014.8288 -50.3266 -12.5392 ENERGY: 28130 1329.7356 1764.0303 657.3428 18.2300 -8867.5488 -61.3168 0.0000 0.0000 4161.8527 -997.6740 316.6764 1255.9697 90.7537 42996.3618 -18.1735 74.7454 ENERGY: 28140 1375.4635 1731.4636 664.1866 24.5976 -8890.7879 -49.8207 0.0000 0.0000 4141.5779 -1003.3194 315.1337 1906.4514 195.3759 43001.1705 -1.1293 135.1389 ENERGY: 28150 1382.4682 1797.9517 661.5180 22.0281 -8882.4959 -63.6463 0.0000 0.0000 4080.8444 -1001.3318 310.5125 2774.4451 889.3926 43014.2238 437.0679 632.4549 ENERGY: 28160 1392.7121 1774.4932 670.2811 21.4620 -8822.0671 -108.9371 0.0000 0.0000 4079.6621 -992.3936 310.4225 1201.1251 -482.6659 43219.5064 -38.1456 254.1265 ENERGY: 28170 1380.7269 1750.4815 673.5480 20.1925 -8806.4051 -148.8431 0.0000 0.0000 4132.2347 -998.0646 314.4228 247.6377 -917.0892 43330.1215 -897.8205 -742.5983 ENERGY: 28180 1368.1710 1768.6020 670.3631 23.1190 -8812.4346 -122.4630 0.0000 0.0000 4103.6425 -1000.9999 312.2472 762.8799 33.5644 43277.6889 -803.3953 -661.1899 ENERGY: 28190 1392.0656 1837.0561 681.7504 28.4494 -8867.4844 -92.7064 0.0000 0.0000 4026.0557 -994.8136 306.3436 1212.8256 406.5082 43216.2029 520.9178 588.1241 Load balancing step 5 starting at 778.141926 in 0 Info: Load balance cycle 5 using RefineOnly Info: numComputes: 390 Info: Balancing from 0 = 1.02 to 2=1.04 dCurOverload=1.03644 max=8.13946 avg=7.85327 Info: Refinement at overLoad=1.02 Info: min = 7.17273 processor 7 Info: max = 8.00265 processor 2 Info: total = 62.8262 average = 7.85327 TIMING: 28200 CPU: 762.327, 0.0921372/step Wall: 762.327, 0.0921372/step, 0.302005 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28200 1413.9826 1740.2491 666.9418 22.8737 -8853.6855 -20.8708 0.0000 0.0000 4038.7279 -991.7812 307.3078 279.4596 -695.4058 43210.2928 -545.5767 -477.9244 WRITING COORDINATES TO DCD FILE AT STEP 28200 ENERGY: 28210 1400.4953 1781.2267 677.1242 17.0129 -8865.5907 -17.2683 0.0000 0.0000 4013.6983 -993.3015 305.4033 2421.3396 1146.0956 43130.6447 138.0509 286.3562 ENERGY: 28220 1389.2877 1760.4023 675.8953 19.6321 -8858.5844 -46.7382 0.0000 0.0000 4061.1297 -998.9754 309.0124 1812.3376 315.2841 43217.5645 917.8940 1039.2723 ENERGY: 28230 1407.6646 1788.5596 671.5423 20.9542 -8845.5457 -79.7513 0.0000 0.0000 4041.2202 -995.3562 307.4975 839.0903 -583.4361 43362.5297 -441.1036 -213.0776 ENERGY: 28240 1389.8437 1694.5859 669.2984 27.1058 -8764.6318 -139.4245 0.0000 0.0000 4128.2992 -994.9232 314.1233 1034.8429 -132.5991 43482.6589 -544.0310 -417.3771 ENERGY: 28250 1383.9761 1730.9509 670.7425 22.3196 -8790.4882 -145.0389 0.0000 0.0000 4119.4857 -1008.0523 313.4527 -23.0754 -831.7208 43513.8872 -513.1091 -369.8203 ENERGY: 28260 1369.6711 1773.2599 666.7195 17.6953 -8800.9251 -115.1626 0.0000 0.0000 4074.2620 -1014.4799 310.0116 836.3905 -263.3537 43411.6636 -814.2332 -743.5935 ENERGY: 28270 1360.7413 1790.2269 665.3773 23.5804 -8866.5520 -62.8898 0.0000 0.0000 4063.6568 -1025.8592 309.2047 1550.5114 398.5498 43281.2114 130.3855 272.3647 ENERGY: 28280 1361.5173 1711.7071 662.5998 25.4123 -8888.4268 -22.7418 0.0000 0.0000 4116.8896 -1033.0425 313.2552 1580.5498 165.1165 43192.5450 140.7748 311.7198 ENERGY: 28290 1382.0790 1722.3331 655.3088 25.2690 -8926.1613 4.3208 0.0000 0.0000 4117.5553 -1019.2954 313.3058 1196.7931 -80.1803 43122.7069 -226.5072 -97.4872 TIMING: 28300 CPU: 771.356, 0.0902918/step Wall: 771.356, 0.0902918/step, 0.293448 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28300 1380.1936 1771.4165 653.4582 24.4691 -8971.3042 11.2325 0.0000 0.0000 4113.5998 -1016.9343 313.0049 1909.2671 642.5531 43070.1290 144.2184 374.3122 WRITING COORDINATES TO DCD FILE AT STEP 28300 ENERGY: 28310 1390.1023 1771.8984 676.9899 16.9793 -8956.9690 -16.8047 0.0000 0.0000 4092.5479 -1025.2558 311.4030 641.9106 -242.7931 43112.2098 47.6607 233.2703 ENERGY: 28320 1389.7034 1730.9153 695.8564 31.2205 -8929.8658 -7.8026 0.0000 0.0000 4070.2894 -1019.6834 309.7093 619.3692 271.4714 43140.2329 -223.0549 -57.0317 ENERGY: 28330 1396.8562 1743.2589 693.6082 25.4622 -8961.3985 -31.7805 0.0000 0.0000 4108.8659 -1025.1277 312.6446 401.5435 292.8497 43191.7304 299.7300 386.0125 ENERGY: 28340 1409.5863 1824.1605 678.5712 25.0460 -8918.0503 -75.8680 0.0000 0.0000 4027.2250 -1029.3294 306.4326 -750.3364 -806.8291 43284.1447 -498.3601 -421.3049 ENERGY: 28350 1414.4349 1782.7258 672.8898 28.0222 -8900.6544 -26.4164 0.0000 0.0000 4011.3625 -1017.6356 305.2256 662.7881 254.6023 43229.8044 -386.7246 -305.8563 ENERGY: 28360 1365.2915 1777.9636 662.6156 23.4200 -8886.2774 -6.5383 0.0000 0.0000 4051.4720 -1012.0529 308.2775 1328.9135 467.9380 43219.2617 519.3965 625.9616 ENERGY: 28370 1411.4489 1728.9793 669.2766 24.5689 -8914.8414 -14.1042 0.0000 0.0000 4073.2457 -1021.4260 309.9343 581.9114 -683.2504 43295.6282 -594.0763 -414.1809 ENERGY: 28380 1364.4603 1783.0911 660.9502 21.0370 -8911.0929 12.4891 0.0000 0.0000 4047.0653 -1021.9998 307.9422 2341.4614 1041.0230 43257.1638 -11.0658 210.6902 ENERGY: 28390 1404.2397 1743.1151 666.6548 25.4848 -8893.9386 -35.6794 0.0000 0.0000 4056.4425 -1033.6812 308.6557 1622.5962 659.2751 43364.8646 799.2145 1027.1947 TIMING: 28400 CPU: 780.382, 0.0902672/step Wall: 780.382, 0.0902672/step, 0.290861 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28400 1389.7381 1760.5327 650.8969 23.5373 -8793.4131 -107.6036 0.0000 0.0000 4045.2356 -1031.0762 307.8030 -586.0414 -1118.1147 43599.4049 -654.0027 -482.4673 WRITING COORDINATES TO DCD FILE AT STEP 28400 ENERGY: 28410 1391.5162 1786.3103 646.7577 20.3071 -8825.1769 -117.2310 0.0000 0.0000 4060.5961 -1036.9204 308.9718 -594.5239 -947.1961 43620.5575 -1037.6831 -927.3389 ENERGY: 28420 1358.8699 1806.2931 645.9273 20.7775 -8856.9530 -45.6393 0.0000 0.0000 4041.2412 -1029.4833 307.4991 394.5507 202.4512 43450.5911 -593.4240 -434.9384 ENERGY: 28430 1411.5421 1761.1781 650.6011 25.0770 -8881.1422 -8.8020 0.0000 0.0000 4014.2309 -1027.3150 305.4439 1824.8968 1582.9446 43330.3309 993.8856 1047.5602 ENERGY: 28440 1422.6448 1731.2581 628.8707 20.2255 -8840.1100 -57.4459 0.0000 0.0000 4068.3090 -1026.2478 309.5587 -422.8917 -925.9055 43451.3762 482.0415 554.3595 ENERGY: 28450 1380.4884 1780.8667 656.9194 26.2791 -8865.2912 -67.5786 0.0000 0.0000 4057.1266 -1031.1896 308.7078 1207.0437 -65.8520 43483.8676 -1020.7231 -932.5401 ENERGY: 28460 1361.9627 1810.2343 672.1834 16.6972 -8888.6477 -74.3322 0.0000 0.0000 4071.6824 -1030.2199 309.8153 2244.7037 758.2074 43498.5546 718.5259 906.5680 ENERGY: 28470 1362.1235 1733.5891 673.6563 23.6522 -8853.3723 -85.6414 0.0000 0.0000 4113.5084 -1032.4843 312.9979 365.7870 -1180.0877 43629.6488 -647.7457 -375.7195 ENERGY: 28480 1370.3665 1755.3526 656.1990 22.4279 -8826.2339 -38.1374 0.0000 0.0000 4028.8198 -1031.2054 306.5539 562.0605 -575.3248 43550.3630 -1580.6577 -1403.8130 ENERGY: 28490 1335.7033 1781.2543 659.8888 28.3104 -8902.1848 -14.4524 0.0000 0.0000 4077.5827 -1033.8978 310.2643 1643.9585 861.3678 43407.3492 294.8226 512.4121 TIMING: 28500 CPU: 789.497, 0.0911502/step Wall: 789.497, 0.0911502/step, 0.291174 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28500 1382.0185 1823.9132 661.9688 24.9807 -8986.1244 9.9174 0.0000 0.0000 4048.7758 -1034.5499 308.0724 141.7974 -213.1717 43375.4431 306.2088 440.6835 WRITING COORDINATES TO DCD FILE AT STEP 28500 ENERGY: 28510 1360.9819 1730.8580 662.1521 24.1403 -8919.7687 -0.6472 0.0000 0.0000 4105.9112 -1036.3724 312.4198 196.9158 183.8307 43402.1082 -93.0400 -15.0021 ENERGY: 28520 1352.4769 1783.5418 658.8669 23.7710 -8900.9616 -22.1449 0.0000 0.0000 4062.1539 -1042.2961 309.0903 644.3051 342.6228 43451.3684 182.2290 195.8541 ENERGY: 28530 1328.7195 1772.3057 655.4330 28.7981 -8866.4585 -52.1714 0.0000 0.0000 4085.2156 -1048.1580 310.8451 307.2919 -598.7116 43540.2578 -98.9032 -60.7351 ENERGY: 28540 1374.0203 1791.5490 645.7183 25.4065 -8903.8602 -72.7861 0.0000 0.0000 4096.6020 -1043.3502 311.7115 567.0174 -746.4106 43531.0990 -1466.6100 -1276.4278 ENERGY: 28550 1388.4431 1713.7752 640.6003 27.7388 -8869.1215 -12.3970 0.0000 0.0000 4067.5534 -1043.4079 309.5012 2148.8690 664.1056 43408.7362 68.5039 243.7335 ENERGY: 28560 1376.2664 1770.3081 662.1977 25.2028 -8933.1163 8.1186 0.0000 0.0000 4046.5485 -1044.4743 307.9029 1468.1070 13.8721 43324.8760 44.3062 255.8739 ENERGY: 28570 1349.7252 1760.9200 653.3932 25.4872 -8937.0140 -2.1448 0.0000 0.0000 4110.3074 -1039.3258 312.7543 2226.8978 821.0982 43300.7160 283.5925 477.4845 ENERGY: 28580 1364.2779 1772.2499 667.1901 25.0231 -8939.7606 -20.9994 0.0000 0.0000 4101.2990 -1030.7200 312.0689 653.5081 -279.9606 43341.6752 64.1249 255.5975 ENERGY: 28590 1380.6678 1732.8592 662.1066 19.2985 -8917.2495 -9.1041 0.0000 0.0000 4101.6200 -1029.8015 312.0933 964.3300 196.2774 43345.0381 -45.6013 38.5450 TIMING: 28600 CPU: 798.551, 0.0905404/step Wall: 798.551, 0.0905404/step, 0.286711 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28600 1351.9826 1789.1041 653.4036 29.0261 -8906.1294 9.2293 0.0000 0.0000 4040.9323 -1032.4514 307.4756 1303.0142 469.7600 43393.4054 255.5085 318.0796 WRITING COORDINATES TO DCD FILE AT STEP 28600 ENERGY: 28610 1363.0696 1792.9557 665.5950 21.2243 -8938.8478 8.1849 0.0000 0.0000 4053.2420 -1034.5763 308.4122 540.4350 -716.4443 43459.4174 -264.9997 -141.3540 ENERGY: 28620 1326.7785 1794.1177 652.4054 23.3061 -8906.4454 -3.1701 0.0000 0.0000 4079.6624 -1033.3454 310.4225 1619.4933 169.3323 43444.7812 -683.3034 -545.6126 ENERGY: 28630 1351.0527 1789.3703 664.7778 19.6092 -8884.3138 -7.3095 0.0000 0.0000 4032.9391 -1033.8741 306.8674 2014.6596 645.6578 43416.6569 354.6211 588.8315 ENERGY: 28640 1363.5610 1780.1104 655.9700 19.1193 -8853.6675 -67.4460 0.0000 0.0000 4068.7634 -1033.5893 309.5932 10.9811 -1206.4927 43470.8464 -637.8793 -502.9019 ENERGY: 28650 1354.5389 1761.7592 653.7083 21.8592 -8894.8013 -63.7038 0.0000 0.0000 4119.7733 -1046.8661 313.4746 585.2584 -370.4170 43367.1176 -1205.6883 -1009.4326 ENERGY: 28660 1343.1000 1788.8885 655.3708 24.0023 -8870.7845 -35.7376 0.0000 0.0000 4051.4551 -1043.7054 308.2762 1928.6030 1053.6857 43170.7397 939.1942 1042.4134 ENERGY: 28670 1366.8486 1721.5213 659.3803 18.4610 -8835.9783 -47.8246 0.0000 0.0000 4064.0268 -1053.5649 309.2328 233.0013 -630.8856 43169.9397 -138.4167 -52.9326 ENERGY: 28680 1330.4321 1776.7428 671.3512 21.9269 -8830.6039 -38.5940 0.0000 0.0000 4023.5956 -1045.1493 306.1564 2677.2167 1454.8536 43144.8984 568.3803 647.8495 ENERGY: 28690 1383.3120 1782.2761 644.0592 21.5542 -8808.8051 -109.3482 0.0000 0.0000 4042.4211 -1044.5309 307.5888 1075.0792 -445.4704 43270.6885 463.4023 596.3631 TIMING: 28700 CPU: 807.675, 0.0912354/step Wall: 807.675, 0.0912354/step, 0.286378 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28700 1361.9403 1770.9081 644.5770 20.4678 -8821.5983 -114.4397 0.0000 0.0000 4091.1618 -1046.9831 311.2975 667.9258 -1029.9704 43367.6751 -1277.1672 -1086.3829 WRITING COORDINATES TO DCD FILE AT STEP 28700 ENERGY: 28710 1381.2665 1773.6780 632.1828 20.3473 -8809.8668 -111.9108 0.0000 0.0000 4071.5856 -1042.7175 309.8080 2370.0056 761.6090 43285.8516 -187.8082 19.4057 ENERGY: 28720 1373.8714 1752.3294 631.7034 17.1738 -8815.5364 -89.6519 0.0000 0.0000 4085.5962 -1044.5142 310.8740 1270.0499 -113.2653 43306.2754 491.0782 697.7582 ENERGY: 28730 1383.8638 1768.4071 642.6433 24.9518 -8827.2529 -74.3192 0.0000 0.0000 4046.6268 -1035.0793 307.9089 1214.8496 83.2725 43319.0754 -551.4090 -370.1791 ENERGY: 28740 1389.4688 1754.6841 637.9434 23.2137 -8866.5110 -70.7305 0.0000 0.0000 4103.2860 -1028.6455 312.2201 1223.5503 360.1811 43333.7479 521.8837 655.6313 ENERGY: 28750 1400.0605 1784.8091 635.5822 19.7291 -8798.4883 -87.1297 0.0000 0.0000 4016.8887 -1028.5484 305.6461 469.5710 -148.6161 43390.5857 -244.9017 -113.4984 ENERGY: 28760 1395.9785 1739.3046 649.7841 18.5915 -8822.6931 -52.5588 0.0000 0.0000 4038.5442 -1033.0492 307.2938 348.7515 -415.5919 43369.6778 -339.8220 -309.2021 ENERGY: 28770 1408.9516 1766.9802 665.2177 18.1924 -8834.9745 -63.2616 0.0000 0.0000 4012.2242 -1026.6701 305.2912 772.6192 -178.7071 43276.5527 -428.0138 -282.8218 ENERGY: 28780 1352.5323 1780.2187 661.6988 21.5211 -8849.0080 -19.1970 0.0000 0.0000 4021.6431 -1030.5909 306.0078 2111.1410 703.6521 43188.2278 370.3240 489.6222 ENERGY: 28790 1334.9290 1755.2486 645.6928 19.4762 -8865.5152 -24.9352 0.0000 0.0000 4104.1211 -1030.9825 312.2836 2316.5496 897.6650 43224.3534 726.4967 935.5365 TIMING: 28800 CPU: 816.769, 0.0909398/step Wall: 816.769, 0.0909398/step, 0.282924 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28800 1377.3657 1740.1423 648.0008 23.1716 -8800.5885 -97.0267 0.0000 0.0000 4078.4527 -1030.4822 310.3305 218.7535 -1152.9877 43424.2692 -680.1743 -461.5768 WRITING COORDINATES TO DCD FILE AT STEP 28800 ENERGY: 28810 1378.1068 1781.2319 652.1703 19.6208 -8824.5235 -71.1823 0.0000 0.0000 4027.6810 -1036.8949 306.4673 878.3311 -6.2962 43431.7465 -664.5808 -466.9837 ENERGY: 28820 1360.5248 1780.0400 669.5967 18.1872 -8794.3209 -75.9914 0.0000 0.0000 4003.3886 -1038.5750 304.6189 764.7360 244.9104 43442.3940 -22.8379 141.9262 ENERGY: 28830 1368.7671 1713.7594 659.0237 22.6658 -8822.1265 -94.1135 0.0000 0.0000 4108.4945 -1043.5295 312.6164 -320.8464 -653.8893 43487.2446 -97.6951 -72.0253 ENERGY: 28840 1351.5329 1720.2646 658.8207 25.5648 -8818.9546 -63.1796 0.0000 0.0000 4088.1945 -1037.7568 311.0718 558.7198 -302.8839 43422.9444 -1020.2508 -958.2522 ENERGY: 28850 1329.5467 1781.9880 670.5841 24.1763 -8832.0434 -56.8162 0.0000 0.0000 4044.2561 -1038.3084 307.7285 2129.7544 614.4839 43300.2383 354.2825 459.5940 ENERGY: 28860 1372.3046 1724.6274 669.5476 22.1885 -8864.7522 -62.9630 0.0000 0.0000 4109.3795 -1029.6675 312.6837 1758.2595 -21.7429 43219.9329 74.7101 280.0487 ENERGY: 28870 1384.4687 1742.9327 669.8872 23.4515 -8850.5549 -47.6589 0.0000 0.0000 4056.2732 -1021.2005 308.6429 1881.3599 123.3380 43175.7849 -108.8498 104.7630 ENERGY: 28880 1400.0964 1705.2494 682.6634 24.7136 -8922.4122 -23.0578 0.0000 0.0000 4108.2401 -1024.5071 312.5970 1785.0139 148.5563 43124.0441 -82.8504 96.8963 ENERGY: 28890 1366.8776 1757.6815 673.4529 31.0515 -8970.2014 -6.5767 0.0000 0.0000 4122.6984 -1025.0162 313.6972 1669.4037 490.8274 43100.9863 13.9750 271.0247 TIMING: 28900 CPU: 825.834, 0.0906529/step Wall: 825.834, 0.0906529/step, 0.279513 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28900 1374.8641 1756.7225 662.0357 21.2876 -8920.8119 -33.5994 0.0000 0.0000 4111.8827 -1027.6187 312.8742 913.8033 132.9500 43195.4133 372.1930 481.3169 WRITING COORDINATES TO DCD FILE AT STEP 28900 ENERGY: 28910 1421.7601 1806.2114 661.3243 24.2467 -8924.7996 -55.2104 0.0000 0.0000 4043.1997 -1023.2678 307.6481 -189.8427 -605.0548 43280.6503 -541.6601 -445.2277 ENERGY: 28920 1372.9113 1751.0574 656.1502 23.5197 -8883.9386 -69.9929 0.0000 0.0000 4116.3140 -1033.9788 313.2114 879.2207 172.8450 43304.6572 -366.0133 -305.7516 ENERGY: 28930 1375.1012 1824.4567 638.7763 21.7421 -8872.3215 -64.6632 0.0000 0.0000 4037.1249 -1039.7836 307.1859 686.3730 -231.0774 43315.0694 -145.8000 -63.0073 ENERGY: 28940 1340.4237 1734.1959 650.7137 25.2881 -8904.3030 -38.4732 0.0000 0.0000 4137.5724 -1054.5825 314.8289 2054.5997 785.2950 43303.9423 106.1986 233.9355 ENERGY: 28950 1347.2535 1735.9348 667.2887 21.8183 -8879.3097 -47.8178 0.0000 0.0000 4098.2597 -1056.5724 311.8376 1986.0825 551.8527 43380.0619 577.0222 690.9452 ENERGY: 28960 1380.5866 1716.4322 675.3155 25.8487 -8824.7987 -90.5551 0.0000 0.0000 4052.5002 -1064.6707 308.3558 1005.2469 -832.2741 43539.1267 -552.7407 -394.3748 ENERGY: 28970 1386.4181 1791.0679 652.9211 16.9971 -8837.6539 -78.1242 0.0000 0.0000 4000.9804 -1067.3935 304.4356 1855.4500 -122.5294 43545.4739 -764.2529 -575.9410 ENERGY: 28980 1365.3907 1701.7997 655.2510 25.4809 -8867.7221 -37.5842 0.0000 0.0000 4088.5263 -1068.8576 311.0970 2009.1746 36.4905 43524.1831 -33.0593 179.1943 ENERGY: 28990 1375.3583 1760.6351 657.4070 26.1406 -8857.1596 -42.3682 0.0000 0.0000 4011.0316 -1068.9552 305.2004 1499.7862 -231.3067 43497.7498 -530.2996 -300.6750 TIMING: 29000 CPU: 835.023, 0.0918879/step Wall: 835.023, 0.0918879/step, 0.280768 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29000 1381.6421 1742.2663 651.3902 19.0711 -8888.6211 -25.6155 0.0000 0.0000 4043.6959 -1076.1710 307.6858 1918.1056 521.2800 43413.7098 330.2954 490.6614 WRITING COORDINATES TO DCD FILE AT STEP 29000 ENERGY: 29010 1362.8945 1729.3244 644.9090 19.1191 -8817.4947 -74.4159 0.0000 0.0000 4056.3801 -1079.2835 308.6510 1177.6384 99.5911 43426.6814 109.0844 266.9688 ENERGY: 29020 1331.2002 1761.8479 646.5274 16.5885 -8785.5076 -103.6472 0.0000 0.0000 4050.0612 -1082.9296 308.1702 769.8484 -258.9010 43451.6711 -253.9337 -193.7093 ENERGY: 29030 1327.7189 1748.4347 668.5763 21.7783 -8794.6277 -64.5573 0.0000 0.0000 3999.3807 -1093.2960 304.3139 1418.0346 483.9803 43419.2334 -83.3526 42.7397 ENERGY: 29040 1365.0909 1726.6138 686.2074 26.3009 -8859.1736 -75.9571 0.0000 0.0000 4033.3630 -1097.5546 306.8996 815.9148 -417.0323 43440.6429 82.0538 168.6922 ENERGY: 29050 1379.2238 1720.0200 667.4364 17.6905 -8821.9170 -52.1814 0.0000 0.0000 3988.2069 -1101.5207 303.4637 1449.2999 9.3918 43396.4183 -551.8407 -417.5002 ENERGY: 29060 1365.7687 1732.3049 662.2436 20.3750 -8850.6741 -19.4807 0.0000 0.0000 3981.8795 -1107.5831 302.9822 1962.5610 222.0693 43325.7903 44.8785 240.5700 ENERGY: 29070 1344.7152 1705.0983 646.1513 22.4303 -8883.8229 -18.4322 0.0000 0.0000 4081.5907 -1102.2694 310.5693 1069.6291 -664.2211 43289.9793 -571.4988 -411.9684 ENERGY: 29080 1354.7279 1731.3197 655.0969 22.9254 -8922.1796 -8.6013 0.0000 0.0000 4068.9111 -1097.7999 309.6045 2934.2392 1223.7178 43093.8079 176.8160 368.7167 ENERGY: 29090 1367.4573 1714.7945 666.0505 23.9123 -8885.1364 -19.3010 0.0000 0.0000 4039.2991 -1092.9237 307.3513 2121.1096 512.2011 43072.5529 911.6499 1043.1146 TIMING: 29100 CPU: 844.345, 0.0932196/step Wall: 844.345, 0.0932196/step, 0.282248 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29100 1397.6896 1717.0988 656.0497 19.0157 -8887.5562 -32.8933 0.0000 0.0000 4035.7837 -1094.8119 307.0838 811.6673 -511.0726 43142.4181 -711.3393 -563.1090 WRITING COORDINATES TO DCD FILE AT STEP 29100 ENERGY: 29110 1362.9799 1708.4394 655.1890 28.2950 -8896.7480 -39.7920 0.0000 0.0000 4078.2318 -1103.4048 310.3137 2200.8901 921.9309 43131.6716 443.5604 528.1292 ENERGY: 29120 1360.7181 1741.9252 661.6482 25.0610 -8880.0382 -77.3364 0.0000 0.0000 4055.0255 -1112.9965 308.5479 600.3368 -791.2161 43206.9808 -224.4636 -135.4084 ENERGY: 29130 1369.2431 1718.7570 667.0607 26.2768 -8823.6511 -54.8076 0.0000 0.0000 3980.7574 -1116.3637 302.8968 1398.1908 -233.5097 43197.0371 -579.6887 -465.5614 ENERGY: 29140 1371.5718 1726.8009 669.6801 25.0024 -8845.0997 -29.0766 0.0000 0.0000 3970.3826 -1110.7386 302.1074 1685.4777 -273.7799 43092.7929 -550.6613 -415.6830 ENERGY: 29150 1377.5795 1737.3362 672.8581 24.4656 -8934.9246 -0.9344 0.0000 0.0000 4018.6652 -1104.9544 305.7813 1782.6399 -423.0425 42971.6972 -546.4819 -367.5626 ENERGY: 29160 1350.5929 1736.8684 667.5610 24.7269 -8895.9445 6.8071 0.0000 0.0000 3999.2654 -1110.1229 304.3051 3842.6899 1546.5187 42819.9033 452.9801 639.6292 ENERGY: 29170 1340.3470 1733.4464 672.1234 23.2279 -8843.7290 -18.0691 0.0000 0.0000 3989.0297 -1103.6237 303.5263 2519.3008 471.1325 42878.9168 979.7103 1161.0511 ENERGY: 29180 1369.8427 1706.1918 654.5224 20.8639 -8798.0021 -82.3352 0.0000 0.0000 4036.6119 -1092.3047 307.1468 842.2055 -980.2189 43052.1781 -986.0521 -862.2118 ENERGY: 29190 1332.2205 1715.7533 662.3114 26.7354 -8835.8009 -93.4777 0.0000 0.0000 4099.7670 -1092.4910 311.9523 2164.7423 473.8755 43056.6292 -288.7231 -197.8873 TIMING: 29200 CPU: 853.418, 0.0907295/step Wall: 853.418, 0.0907295/step, 0.272188 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29200 1336.6897 1732.9095 651.9684 20.9820 -8783.2627 -110.9933 0.0000 0.0000 4054.6186 -1097.0878 308.5170 1982.8780 142.1162 43127.7495 507.2433 597.3328 WRITING COORDINATES TO DCD FILE AT STEP 29200 ENERGY: 29210 1353.7627 1758.4236 637.5564 20.2488 -8709.8193 -112.6883 0.0000 0.0000 3968.2194 -1084.2968 301.9428 663.6874 -1380.2175 43197.1232 -1088.9647 -970.6760 ENERGY: 29220 1357.9624 1722.4696 643.0912 21.9581 -8774.7103 -63.2166 0.0000 0.0000 4007.1734 -1085.2721 304.9068 3608.1550 1252.2606 43080.1452 2.8847 116.7556 ENERGY: 29230 1347.9156 1730.1129 630.8019 16.8939 -8841.7317 -67.0365 0.0000 0.0000 4092.6700 -1090.3739 311.4123 1914.0265 -439.3478 43094.6990 46.6438 292.6309 ENERGY: 29240 1339.2878 1726.2009 639.1402 23.1434 -8789.0508 -61.8220 0.0000 0.0000 4032.0358 -1091.0647 306.7986 3084.7402 668.9162 43099.3702 69.9556 198.2714 ENERGY: 29250 1326.6127 1696.3550 643.1649 20.5777 -8777.7325 -59.5384 0.0000 0.0000 4062.1364 -1088.4242 309.0890 2240.8886 183.3827 43177.3313 200.3619 398.0804 ENERGY: 29260 1341.3985 1725.0899 656.6205 18.4098 -8760.3934 -98.1034 0.0000 0.0000 4038.6649 -1078.3131 307.3030 1584.8874 -421.9465 43319.0798 -214.9186 -96.9489 ENERGY: 29270 1345.5582 1721.8604 653.8065 18.5401 -8785.7700 -89.1398 0.0000 0.0000 4047.4257 -1087.7188 307.9696 1096.2765 -623.4580 43378.9974 -892.8987 -733.8424 ENERGY: 29280 1340.2129 1701.2382 647.4621 22.1267 -8756.5882 -69.5463 0.0000 0.0000 4038.8998 -1076.1948 307.3209 2273.9051 638.4190 43340.4332 216.7027 344.6954 ENERGY: 29290 1386.1246 1695.3975 645.0674 19.0929 -8773.1314 -76.4678 0.0000 0.0000 4028.4271 -1075.4897 306.5240 -58.6510 -1501.6394 43355.9019 -870.5054 -761.8125 TIMING: 29300 CPU: 862.517, 0.0909932/step Wall: 862.517, 0.0909932/step, 0.270452 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29300 1383.0493 1686.9705 652.6071 15.7089 -8835.9552 -36.1549 0.0000 0.0000 4063.4113 -1070.3630 309.1860 2250.3432 565.5460 43156.2067 -956.4728 -828.8372 WRITING COORDINATES TO DCD FILE AT STEP 29300 ENERGY: 29310 1388.2028 1731.2443 653.4257 16.6543 -8892.4795 12.5796 0.0000 0.0000 4016.0411 -1074.3317 305.5816 2933.1640 1140.7953 43004.6493 882.2052 1033.7125 ENERGY: 29320 1368.1528 1743.5005 640.0837 18.8080 -8882.9537 -2.5750 0.0000 0.0000 4046.6683 -1068.3153 307.9120 1727.1330 -162.4364 42977.7359 279.0477 463.9276 ENERGY: 29330 1354.1642 1732.8209 641.7109 19.1026 -8840.7606 0.2219 0.0000 0.0000 4020.0936 -1072.6464 305.8899 2514.7804 808.1335 42956.1794 -123.5521 33.9774 ENERGY: 29340 1369.1124 1773.6319 653.0212 20.1663 -8879.5216 -78.8902 0.0000 0.0000 4067.2406 -1075.2394 309.4774 964.2567 -527.4994 43006.6135 197.3526 344.8744 ENERGY: 29350 1378.2258 1763.8489 656.9224 16.3223 -8877.6365 -90.1578 0.0000 0.0000 4088.0701 -1064.4048 311.0623 1710.6192 453.8267 43042.5388 -416.5272 -298.2353 ENERGY: 29360 1390.1429 1717.6453 655.4729 24.9779 -8779.8803 -102.7217 0.0000 0.0000 4034.6830 -1059.6799 307.0001 341.7177 -945.3584 43159.7415 19.5838 101.7312 ENERGY: 29370 1355.1593 1721.1061 656.5899 19.4579 -8826.0356 -86.9728 0.0000 0.0000 4090.2202 -1070.4750 311.2259 499.7121 -1082.9719 43165.4438 -1409.2595 -1331.8958 ENERGY: 29380 1333.5006 1776.0059 663.0146 24.3176 -8882.6326 -10.7644 0.0000 0.0000 4035.4083 -1061.1499 307.0552 3682.6054 1520.1453 42997.5616 261.6218 427.7119 ENERGY: 29390 1365.4977 1777.5318 656.8835 22.4129 -8813.9564 -52.9587 0.0000 0.0000 3975.0015 -1069.5877 302.4589 2782.4524 475.0412 43059.0450 999.2823 1234.6758 TIMING: 29400 CPU: 871.672, 0.0915519/step Wall: 871.672, 0.0915518/step, 0.269569 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29400 1372.0296 1676.0403 653.4250 22.7259 -8757.3579 -103.9306 0.0000 0.0000 4069.7137 -1067.3540 309.6656 921.0509 -1034.7815 43176.3662 -1334.2246 -1087.0693 WRITING COORDINATES TO DCD FILE AT STEP 29400 ENERGY: 29410 1360.8139 1734.1979 661.6522 24.9322 -8750.7975 -96.6751 0.0000 0.0000 3998.7793 -1067.0969 304.2681 2494.5279 864.2627 43123.8031 18.8926 179.4726 ENERGY: 29420 1365.1985 1763.1632 665.1503 18.7635 -8759.1237 -104.9961 0.0000 0.0000 3980.3451 -1071.4992 302.8655 1273.6636 -87.3800 43136.8388 131.4251 334.9224 ENERGY: 29430 1381.5150 1792.8429 650.5377 23.2242 -8782.9833 -87.1210 0.0000 0.0000 3960.3081 -1061.6763 301.3408 225.9997 -440.8984 43147.6358 -437.8572 -262.0923 ENERGY: 29440 1400.8537 1713.1679 634.9404 21.7591 -8765.5149 -87.4811 0.0000 0.0000 4021.8996 -1060.3754 306.0274 216.4335 66.4601 43052.4767 -563.5763 -500.9847 ENERGY: 29450 1397.1929 1761.3515 641.6394 16.0043 -8814.5708 -79.9667 0.0000 0.0000 4024.1620 -1054.1875 306.1995 554.9800 174.0242 42968.8795 359.6853 359.8761 ENERGY: 29460 1367.5108 1742.7975 646.0699 20.5332 -8864.5827 -61.9851 0.0000 0.0000 4090.5104 -1059.1458 311.2480 732.9205 -342.0101 42913.7139 -632.2773 -580.8429 ENERGY: 29470 1359.8665 1817.6520 656.1195 18.1958 -8882.1439 -41.5748 0.0000 0.0000 4022.7113 -1049.1736 306.0891 2837.2650 1071.0117 42831.1909 386.6672 540.0107 ENERGY: 29480 1403.6751 1750.7340 659.2498 16.6993 -8807.4675 -90.9037 0.0000 0.0000 4022.6724 -1045.3406 306.0862 1613.0453 -504.1858 42874.9542 97.2026 259.1296 ENERGY: 29490 1433.4565 1769.1833 642.5286 17.2606 -8803.5974 -116.5282 0.0000 0.0000 4015.3261 -1042.3705 305.5272 1242.8529 -1058.7750 42880.9587 -1212.0265 -1019.6286 TIMING: 29500 CPU: 880.815, 0.0914279/step Wall: 880.815, 0.0914279/step, 0.266665 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29500 1374.6744 1848.6231 649.2870 15.0752 -8879.7737 -71.0319 0.0000 0.0000 4025.2108 -1037.9351 306.2793 2959.6163 644.2707 42738.9161 -118.1287 99.6582 WRITING COORDINATES TO DCD FILE AT STEP 29500 ENERGY: 29510 1366.5988 1773.7721 656.4945 18.7819 -8850.7810 -73.6771 0.0000 0.0000 4069.8183 -1038.9926 309.6735 1124.0991 -810.8516 42721.7152 -289.7619 -52.0784 ENERGY: 29520 1335.0064 1719.6967 670.4074 20.6604 -8838.4728 -41.4699 0.0000 0.0000 4087.7300 -1046.4418 311.0364 2429.0095 867.7024 42642.3330 -303.9857 -177.7301 ENERGY: 29530 1380.4947 1726.0632 656.9325 20.9646 -8839.2562 -81.0514 0.0000 0.0000 4087.7987 -1048.0538 311.0416 1944.9473 537.9214 42654.8630 809.0592 888.6370 ENERGY: 29540 1374.8464 1813.9575 657.1491 19.1279 -8809.9435 -118.7048 0.0000 0.0000 4020.6172 -1042.9501 305.9298 1389.7633 -357.4411 42727.4161 -334.2166 -205.7429 ENERGY: 29550 1381.2701 1746.1713 660.8942 19.7190 -8758.9656 -135.1518 0.0000 0.0000 4043.4162 -1042.6466 307.6646 1497.7211 -252.9599 42703.5705 -472.0339 -343.8127 ENERGY: 29560 1368.6927 1721.8386 667.5581 18.1954 -8754.6718 -111.4339 0.0000 0.0000 4049.7186 -1040.1023 308.1441 2565.9837 733.7308 42636.8453 -13.1620 145.4755 ENERGY: 29570 1374.6944 1750.6750 660.5210 23.0902 -8756.2926 -112.2495 0.0000 0.0000 4017.7043 -1041.8572 305.7081 3117.8859 1025.5922 42696.9806 767.0943 853.8945 ENERGY: 29580 1395.7106 1724.5239 663.6590 17.8998 -8737.5606 -152.6041 0.0000 0.0000 4043.1896 -1045.1818 307.6473 1705.4019 -461.0953 42937.0105 8.7350 213.8261 ENERGY: 29590 1406.3155 1707.7459 664.8101 19.8574 -8743.9634 -160.7718 0.0000 0.0000 4064.5871 -1041.4191 309.2755 1313.6744 -675.0912 43056.1910 -982.6270 -811.6668 TIMING: 29600 CPU: 889.847, 0.0903212/step Wall: 889.847, 0.0903212/step, 0.260928 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29600 1412.1367 1696.4795 674.2892 18.8127 -8718.5385 -133.1898 0.0000 0.0000 4003.7192 -1046.2910 304.6440 1626.2000 10.4189 43074.2330 -493.6171 -355.5611 WRITING COORDINATES TO DCD FILE AT STEP 29600 ENERGY: 29610 1381.8909 1733.1113 671.5502 17.7930 -8770.1714 -91.5575 0.0000 0.0000 4019.5013 -1037.8821 305.8449 1816.5197 117.1474 43063.7900 32.4125 162.8496 ENERGY: 29620 1375.6302 1716.1610 663.9083 20.4621 -8840.4571 -59.4732 0.0000 0.0000 4090.3788 -1033.3899 311.2380 628.1647 -986.3029 43073.0669 -869.2792 -760.1233 ENERGY: 29630 1383.9677 1742.1100 660.5124 24.2835 -8859.0418 -19.6120 0.0000 0.0000 4037.5443 -1030.2359 307.2178 2774.5996 1240.1285 42957.0289 -150.9876 12.0654 ENERGY: 29640 1354.9907 1696.1963 654.4139 19.3021 -8825.1692 -38.5535 0.0000 0.0000 4110.2223 -1028.5974 312.7479 2269.1666 497.5026 42990.3637 1396.1649 1473.6775 ENERGY: 29650 1341.3699 1749.0404 653.6609 19.6345 -8803.9478 -96.0385 0.0000 0.0000 4098.4706 -1037.8100 311.8537 1092.1716 -967.4861 43117.3392 -811.0303 -664.2416 ENERGY: 29660 1360.5951 1748.5070 657.1778 17.0845 -8792.7302 -100.4364 0.0000 0.0000 4075.3060 -1034.4963 310.0911 2154.6492 -96.8066 43075.9142 -841.2500 -647.3454 ENERGY: 29670 1358.0299 1726.3828 657.4871 23.9663 -8811.5965 -70.9027 0.0000 0.0000 4072.5144 -1044.1189 309.8787 2571.5820 687.2468 42997.0356 242.1085 421.8144 ENERGY: 29680 1377.8122 1681.4521 650.4439 24.4501 -8834.1850 -53.4399 0.0000 0.0000 4119.5849 -1033.8818 313.4603 2059.6552 291.1654 43002.8253 522.4673 662.0475 ENERGY: 29690 1342.4909 1761.5627 649.9598 17.0470 -8810.3831 -61.8411 0.0000 0.0000 4066.2587 -1034.9050 309.4027 1491.1227 -196.9640 43083.3895 -203.2979 -68.7125 TIMING: 29700 CPU: 898.905, 0.0905719/step Wall: 898.905, 0.0905719/step, 0.259136 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29700 1358.1378 1727.2664 640.6058 19.8347 -8735.9111 -91.8959 0.0000 0.0000 4039.5180 -1042.4443 307.3679 1479.5277 -197.9628 43178.7713 -505.1536 -344.9028 WRITING COORDINATES TO DCD FILE AT STEP 29700 ENERGY: 29710 1386.7333 1730.8324 641.3836 17.5779 -8730.1874 -128.1836 0.0000 0.0000 4035.2788 -1046.5650 307.0454 1860.5432 243.4305 43214.0033 29.1542 154.9165 ENERGY: 29720 1391.1886 1740.2295 649.4983 18.1162 -8720.4352 -137.2980 0.0000 0.0000 4029.1638 -1029.5368 306.5801 1066.6663 -582.3224 43267.7744 -485.8428 -359.8107 ENERGY: 29730 1388.1501 1761.4688 674.9341 17.9357 -8710.3456 -130.9143 0.0000 0.0000 3978.5603 -1020.2109 302.7297 1018.5418 -714.3142 43228.3648 -761.9743 -612.4039 ENERGY: 29740 1371.1648 1747.9166 668.6299 13.8233 -8785.4743 -67.2024 0.0000 0.0000 4032.8771 -1018.2651 306.8626 1430.9102 -136.9150 43009.5542 -881.8289 -713.8567 ENERGY: 29750 1394.9622 1723.1715 661.1793 16.3043 -8819.3932 -40.1124 0.0000 0.0000 4056.8342 -1007.0541 308.6855 2363.7632 1103.3411 42798.2658 415.9842 556.5839 ENERGY: 29760 1441.9472 1745.2716 670.6322 22.8757 -8873.2444 -31.3946 0.0000 0.0000 4024.5560 -999.3563 306.2295 1800.1848 511.1035 42768.2498 985.7909 1076.4829 ENERGY: 29770 1410.4008 1711.8826 661.4302 18.8643 -8856.5566 -90.0592 0.0000 0.0000 4144.9313 -999.1066 315.3889 1407.0178 -42.0491 42862.1727 70.3284 175.3438 ENERGY: 29780 1377.6843 1744.6440 668.3790 22.6382 -8799.2488 -78.9279 0.0000 0.0000 4059.1931 -1005.6381 308.8650 1609.0043 -29.9017 42950.8080 -493.2774 -350.4845 ENERGY: 29790 1399.4977 1765.9991 663.2468 18.4857 -8805.0455 -108.5568 0.0000 0.0000 4069.3084 -997.0646 309.6347 1322.2753 -266.8673 42975.9309 -210.8163 -49.7233 TIMING: 29800 CPU: 908.08, 0.0917567/step Wall: 908.08, 0.0917567/step, 0.259977 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29800 1403.2043 1731.7769 657.4929 17.7418 -8771.7684 -125.9814 0.0000 0.0000 4083.7995 -1003.7343 310.7373 1578.4922 -121.2630 42974.4898 -507.6517 -358.9223 WRITING COORDINATES TO DCD FILE AT STEP 29800 ENERGY: 29810 1385.1495 1728.8346 659.2220 21.8453 -8757.1840 -101.0294 0.0000 0.0000 4052.5807 -1010.5813 308.3619 1394.2962 -403.1003 42931.8220 -286.3562 -139.0190 ENERGY: 29820 1377.8061 1722.2921 667.0993 18.8907 -8751.4411 -79.8822 0.0000 0.0000 4040.3452 -1004.8900 307.4309 2252.7154 489.5127 42809.6666 -266.6466 -103.8500 ENERGY: 29830 1377.2408 1733.1970 658.2993 18.1291 -8778.3951 -82.9666 0.0000 0.0000 4063.4950 -1011.0005 309.1924 2373.1034 870.4975 42770.0801 735.6220 886.7029 ENERGY: 29840 1409.9612 1723.7058 656.5685 23.1674 -8729.7430 -131.8364 0.0000 0.0000 4041.8990 -1006.2776 307.5491 1346.4265 -161.7790 42884.7326 375.4999 501.9575 ENERGY: 29850 1375.5261 1776.3848 645.9072 19.0503 -8728.4610 -157.0235 0.0000 0.0000 4060.5976 -1008.0186 308.9719 936.1880 -603.6519 42966.5026 -725.4155 -580.4803 ENERGY: 29860 1390.1374 1769.6805 644.9123 22.1125 -8680.9955 -150.7156 0.0000 0.0000 4001.4686 -1003.3997 304.4728 2020.5803 470.6284 42957.8070 -182.0164 0.3056 ENERGY: 29870 1400.7883 1766.7463 648.8756 27.2047 -8726.0425 -167.6142 0.0000 0.0000 4042.5543 -1007.4875 307.5990 1053.4223 -360.3475 42979.7910 -148.8401 22.7593 ENERGY: 29880 1395.1509 1704.1062 648.4043 19.3584 -8652.0239 -135.5894 0.0000 0.0000 4006.1737 -1014.4197 304.8308 713.7035 -629.2258 42955.7906 -864.4761 -709.5018 ENERGY: 29890 1397.4097 1701.2640 637.5611 24.9789 -8728.8130 -106.5100 0.0000 0.0000 4054.1671 -1019.9422 308.4826 2303.7107 1010.3972 42816.8209 -207.2297 -80.1841 TIMING: 29900 CPU: 917.322, 0.0924159/step Wall: 917.322, 0.0924159/step, 0.259278 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29900 1362.5557 1708.2351 648.1788 26.0814 -8747.5549 -96.3382 0.0000 0.0000 4075.1576 -1023.6846 310.0798 2005.2534 527.8878 42797.7960 1374.3385 1490.3315 WRITING COORDINATES TO DCD FILE AT STEP 29900 ENERGY: 29910 1390.1558 1763.8152 662.6743 19.0661 -8738.2892 -109.0004 0.0000 0.0000 3985.9381 -1025.6400 303.2910 1176.3129 -509.7099 42878.7733 -698.7283 -562.3726 ENERGY: 29920 1374.1559 1764.8817 667.1343 28.5970 -8738.1782 -96.8220 0.0000 0.0000 3976.5091 -1023.7222 302.5736 2329.5258 658.3288 42927.9645 259.2204 437.1429 ENERGY: 29930 1413.1542 1738.9319 666.5847 22.0841 -8693.3284 -137.5844 0.0000 0.0000 3970.7514 -1019.4067 302.1355 936.4997 -545.2618 43046.0549 -285.1857 -82.4291 ENERGY: 29940 1372.7815 1706.6720 657.0047 23.2152 -8682.2427 -172.1315 0.0000 0.0000 4077.1106 -1017.5902 310.2284 516.4119 -819.9954 43104.3967 -808.2171 -698.5872 ENERGY: 29950 1348.1639 1717.2319 661.8894 28.0012 -8706.7415 -167.2343 0.0000 0.0000 4091.3306 -1027.3588 311.3104 1448.0727 194.5375 43046.5466 -326.4995 -176.0364 ENERGY: 29960 1360.3028 1736.8533 664.2679 21.3416 -8742.3863 -159.3170 0.0000 0.0000 4093.8696 -1025.0681 311.5036 209.3299 -1131.4038 42991.4443 -525.1391 -399.8758 ENERGY: 29970 1414.6893 1753.9273 661.1406 25.7012 -8754.7893 -114.3029 0.0000 0.0000 3993.4996 -1020.1343 303.8664 1516.2544 301.3241 42844.3825 -708.0816 -547.5564 ENERGY: 29980 1424.4958 1743.1972 642.4200 17.8319 -8810.8667 -82.6889 0.0000 0.0000 4038.0783 -1027.5324 307.2584 2020.3643 769.4054 42685.8050 773.9816 930.7863 ENERGY: 29990 1388.6951 1753.7216 647.5202 27.9135 -8868.7633 -59.3921 0.0000 0.0000 4068.3244 -1041.9805 309.5598 1690.1192 609.6769 42698.6121 450.8894 604.6930 TIMING: 30000 CPU: 926.541, 0.092187/step Wall: 926.541, 0.092187/step, 0.256075 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 1390.7658 1766.4866 660.0706 24.5888 -8849.7745 -76.0516 0.0000 0.0000 4034.4349 -1049.4795 306.9812 185.6818 -717.1438 42824.6581 -488.4488 -281.1294 WRITING COORDINATES TO DCD FILE AT STEP 30000 ENERGY: 30010 1442.2410 1744.4339 661.2634 20.6767 -8864.7798 -64.4323 0.0000 0.0000 4011.6837 -1048.9134 305.2500 533.0112 130.2318 42859.6515 -328.6636 -189.0183 ENERGY: 30020 1448.7014 1778.3906 675.9787 21.1764 -8892.7817 -96.0418 0.0000 0.0000 4005.4116 -1059.1648 304.7728 -102.6891 -285.2793 42913.7385 -247.8281 -108.2765 ENERGY: 30030 1417.8224 1740.6971 656.9521 19.2608 -8859.0774 -88.5311 0.0000 0.0000 4052.6261 -1060.2501 308.3653 598.1510 380.3723 42914.2025 91.0236 171.5032 ENERGY: 30040 1371.8065 1749.2150 655.8319 25.1629 -8849.0067 -104.6724 0.0000 0.0000 4080.9672 -1070.6956 310.5218 -457.1474 -1059.8441 42953.9938 -691.4373 -576.1245 ENERGY: 30050 1366.4675 1738.8609 652.7382 20.8017 -8896.8176 -85.4316 0.0000 0.0000 4141.7333 -1061.6475 315.1455 1381.5113 466.7687 42857.9899 -402.0134 -245.9731 ENERGY: 30060 1381.8265 1775.5666 660.9900 19.6076 -8887.6999 -75.5536 0.0000 0.0000 4071.0714 -1054.1915 309.7689 1959.0234 911.1386 42802.3610 810.7185 999.1202 ENERGY: 30070 1413.4166 1753.0007 659.1957 26.7355 -8837.8147 -112.8579 0.0000 0.0000 4043.4786 -1054.8454 307.6693 417.0972 -616.8584 42886.7182 -94.4292 124.7828 ENERGY: 30080 1384.6895 1718.9588 649.5367 23.3173 -8855.3137 -93.0737 0.0000 0.0000 4114.9562 -1056.9290 313.1081 350.7321 -462.3313 42854.5180 -1222.9492 -1024.5569 ENERGY: 30090 1358.0788 1724.4336 652.5147 20.8607 -8821.7505 -82.0454 0.0000 0.0000 4080.9046 -1067.0035 310.5171 656.9210 120.0080 42735.8271 -108.2411 70.7146 TIMING: 30100 CPU: 935.668, 0.0912755/step Wall: 935.668, 0.0912755/step, 0.251008 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30100 1373.0740 1745.3411 654.1832 27.5364 -8900.6524 -74.3103 0.0000 0.0000 4111.4719 -1063.3562 312.8429 1077.2857 824.4003 42608.9520 165.5039 336.1478 WRITING COORDINATES TO DCD FILE AT STEP 30100 ENERGY: 30110 1418.4346 1736.7703 658.3990 24.3522 -8864.9682 -81.5009 0.0000 0.0000 4048.9415 -1059.5715 308.0850 742.8052 613.6127 42613.5137 898.8152 991.4389 ENERGY: 30120 1430.3881 1763.3971 648.5584 19.5446 -8833.2022 -114.8128 0.0000 0.0000 4027.9962 -1058.1306 306.4913 -127.5078 -386.9718 42711.9057 -408.1073 -259.2211 ENERGY: 30130 1435.5049 1733.8794 647.7830 19.0426 -8819.2335 -118.8586 0.0000 0.0000 4044.8704 -1057.0119 307.7752 822.1189 238.5694 42716.5467 50.2543 107.8900 ENERGY: 30140 1408.7328 1741.8882 648.2224 23.0595 -8780.9518 -156.2769 0.0000 0.0000 4056.6304 -1058.6954 308.6700 538.6225 -396.0391 42748.3752 -229.5235 -93.3774 ENERGY: 30150 1414.7095 1737.0658 644.6524 28.1512 -8821.2472 -124.6262 0.0000 0.0000 4057.1235 -1064.1710 308.7076 1396.7174 -1.0234 42726.2161 -322.7595 -163.9352 ENERGY: 30160 1431.3235 1763.8517 631.8368 20.2030 -8808.0741 -85.1874 0.0000 0.0000 3983.8643 -1062.1822 303.1332 1097.0835 -138.7763 42694.3974 -294.3945 -61.9050 ENERGY: 30170 1428.2391 1767.3731 644.2329 19.9241 -8808.9642 -78.8303 0.0000 0.0000 3961.4003 -1066.6250 301.4240 1286.1752 183.9503 42651.5703 -394.8670 -178.9887 ENERGY: 30180 1421.1932 1753.4291 644.9887 20.4367 -8845.0853 -68.7635 0.0000 0.0000 4007.5404 -1066.2608 304.9348 1391.4744 740.2031 42624.0150 551.6738 722.0356 ENERGY: 30190 1409.8490 1709.5665 643.0561 19.0401 -8786.6519 -140.0372 0.0000 0.0000 4073.8130 -1071.3645 309.9775 29.9411 -270.1679 42678.8334 -61.1687 111.5255 TIMING: 30200 CPU: 944.773, 0.0910532/step Wall: 944.773, 0.0910532/step, 0.247867 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30200 1411.8240 1719.4727 645.4346 28.8090 -8768.2733 -127.8194 0.0000 0.0000 4023.0944 -1067.4580 306.1183 -80.8257 -206.5636 42712.9001 -397.7930 -361.5309 WRITING COORDINATES TO DCD FILE AT STEP 30200 ENERGY: 30210 1405.5973 1695.8758 631.3381 18.0435 -8772.6212 -138.0203 0.0000 0.0000 4092.9472 -1066.8396 311.4334 1079.1902 674.1134 42705.2730 208.8699 240.5863 ENERGY: 30220 1400.0516 1786.5524 633.4149 20.1691 -8774.2319 -132.4564 0.0000 0.0000 4011.6942 -1054.8062 305.2508 1294.8353 206.1641 42806.0174 624.4021 707.8227 ENERGY: 30230 1362.9175 1764.1493 647.7693 18.5658 -8749.6687 -134.9277 0.0000 0.0000 4040.9123 -1050.2821 307.4740 847.0385 -862.7823 42913.5896 -725.3446 -564.5959 ENERGY: 30240 1350.2603 1736.4702 654.6535 24.2705 -8777.5371 -111.4881 0.0000 0.0000 4070.6477 -1052.7229 309.7366 1400.5160 -396.8982 42883.3975 -1048.5169 -782.8645 ENERGY: 30250 1362.8771 1766.9969 645.2878 17.8316 -8784.1806 -83.7364 0.0000 0.0000 4019.4221 -1055.5016 305.8388 1779.0581 199.1864 42805.8502 -363.4457 -123.9634 ENERGY: 30260 1395.5667 1776.3721 653.4482 25.2148 -8838.0720 -91.8881 0.0000 0.0000 4024.4616 -1054.8967 306.2223 1148.1958 303.4088 42750.7034 320.3512 556.6112 ENERGY: 30270 1357.6574 1711.2464 659.7786 22.1743 -8774.7549 -100.9599 0.0000 0.0000 4069.7657 -1055.0924 309.6695 649.8245 216.1120 42774.4737 194.1373 306.3845 ENERGY: 30280 1351.1192 1717.7150 651.0328 16.5307 -8746.0867 -112.0403 0.0000 0.0000 4068.9558 -1052.7734 309.6079 -390.1233 -697.3822 42820.9878 -305.1118 -298.9690 ENERGY: 30290 1357.0326 1760.1723 660.3275 22.0862 -8765.5706 -132.7216 0.0000 0.0000 4038.0139 -1060.6598 307.2535 1023.4881 175.1813 42785.7541 -356.0056 -298.7451 TIMING: 30300 CPU: 953.859, 0.0908527/step Wall: 953.859, 0.0908527/step, 0.244797 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30300 1372.5853 1791.6098 653.5005 23.5644 -8802.6840 -113.1259 0.0000 0.0000 4014.3312 -1060.2187 305.4515 1628.0388 289.8603 42775.8984 195.5448 321.1805 WRITING COORDINATES TO DCD FILE AT STEP 30300 ENERGY: 30310 1375.5348 1701.4954 670.8702 22.2246 -8745.0457 -130.7387 0.0000 0.0000 4045.1903 -1060.4691 307.7996 1561.1663 -41.7117 42799.2185 48.1905 213.8878 ENERGY: 30320 1359.1932 1708.1792 656.0867 19.2042 -8792.0773 -89.3632 0.0000 0.0000 4074.1256 -1064.6516 310.0012 1649.6126 -136.1260 42812.2757 -602.8263 -440.2097 ENERGY: 30330 1348.5688 1736.6224 657.6163 21.1652 -8858.1134 -83.0567 0.0000 0.0000 4112.9567 -1064.2407 312.9559 2254.5052 469.0638 42797.5743 71.2565 285.0651 ENERGY: 30340 1351.7414 1778.8232 647.6377 23.5780 -8851.3767 -88.7830 0.0000 0.0000 4066.2478 -1072.1316 309.4018 1642.8839 227.8132 42852.3443 3.0020 230.0517 ENERGY: 30350 1371.2791 1720.0424 649.3793 20.4764 -8770.5015 -108.6229 0.0000 0.0000 4051.8246 -1066.1227 308.3044 860.7925 -87.9680 42926.8545 135.4963 263.1367 ENERGY: 30360 1406.4049 1756.5142 666.9986 22.7107 -8801.9971 -106.8799 0.0000 0.0000 3980.6228 -1075.6259 302.8866 -185.8478 -961.5205 42955.8356 -1090.9943 -1003.5793 ENERGY: 30370 1357.1136 1774.2788 652.2203 23.5600 -8852.2687 -62.7850 0.0000 0.0000 4038.6883 -1069.1926 307.3048 1729.8229 775.1050 42857.9255 113.3574 191.6122 ENERGY: 30380 1354.2206 1781.5672 649.1749 23.8256 -8829.4428 -93.9662 0.0000 0.0000 4050.7369 -1063.8839 308.2216 829.8645 -297.3110 42871.3296 375.9886 495.6258 ENERGY: 30390 1374.1291 1714.7685 637.8559 20.3053 -8784.0764 -109.6043 0.0000 0.0000 4073.7295 -1072.8923 309.9711 785.6053 -652.8025 42897.0605 -660.6587 -556.8450 TIMING: 30400 CPU: 962.883, 0.0902391/step Wall: 962.883, 0.0902391/step, 0.240638 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30400 1366.4106 1747.3755 643.9763 26.0153 -8822.5878 -88.7951 0.0000 0.0000 4057.5836 -1070.0214 308.7426 2313.1682 525.8987 42800.6423 -106.5569 15.1232 WRITING COORDINATES TO DCD FILE AT STEP 30400 ENERGY: 30410 1390.8003 1779.8427 640.3272 18.0368 -8847.8926 -90.4418 0.0000 0.0000 4044.2365 -1065.0911 307.7270 1932.6604 -33.8795 42787.1638 152.6112 392.2544 ENERGY: 30420 1399.1856 1731.7807 645.1192 21.5538 -8816.9818 -75.4963 0.0000 0.0000 4015.9615 -1078.8772 305.5755 1519.6675 -32.1522 42764.7471 -564.2736 -308.7052 ENERGY: 30430 1375.4812 1744.5183 651.6244 24.0905 -8802.4887 -104.5942 0.0000 0.0000 4033.4215 -1077.9471 306.9041 1412.2142 517.4546 42729.6396 120.4539 348.5663 ENERGY: 30440 1393.6800 1720.4735 647.6825 19.7914 -8810.4858 -132.3684 0.0000 0.0000 4085.6327 -1075.5942 310.8768 347.8285 -194.1552 42750.0057 105.6599 200.0693 ENERGY: 30450 1406.6169 1805.4266 653.7831 25.7883 -8827.5127 -116.0994 0.0000 0.0000 3983.0202 -1068.9768 303.0690 -111.0186 -469.9988 42739.9157 -610.9394 -484.8987 ENERGY: 30460 1420.9140 1746.7848 643.1077 16.4863 -8836.6721 -73.9414 0.0000 0.0000 4015.1318 -1068.1890 305.5124 1223.8366 725.9803 42676.6454 368.2505 475.7926 ENERGY: 30470 1414.7409 1728.6125 646.1464 20.1401 -8800.8690 -64.7840 0.0000 0.0000 3989.3607 -1066.6525 303.5515 85.7122 -446.8268 42676.5133 -129.9311 -30.1376 ENERGY: 30480 1394.6109 1690.6753 649.2794 20.1169 -8844.1747 -71.8483 0.0000 0.0000 4087.1364 -1074.2040 310.9912 2235.9758 1186.0865 42680.7688 296.2996 385.9403 ENERGY: 30490 1350.1521 1778.2752 654.8849 22.4205 -8795.1837 -133.8907 0.0000 0.0000 4060.2878 -1063.0540 308.9483 622.0701 -681.2913 42799.8234 88.2268 309.6982 TIMING: 30500 CPU: 971.978, 0.0909551/step Wall: 971.978, 0.0909551/step, 0.24002 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30500 1390.0506 1740.8191 661.8465 22.7303 -8814.8855 -127.6795 0.0000 0.0000 4075.2786 -1051.8397 310.0890 974.5093 -207.9990 42851.0579 -1350.1059 -1100.4467 WRITING COORDINATES TO DCD FILE AT STEP 30500 ENERGY: 30510 1374.5241 1756.8282 645.5777 24.1402 -8781.1724 -105.1196 0.0000 0.0000 4025.8468 -1059.3750 306.3277 1372.8347 730.9025 42804.5775 298.9419 515.3124 ENERGY: 30520 1379.4767 1786.0521 637.7310 19.3478 -8845.0479 -87.4936 0.0000 0.0000 4045.0023 -1064.9316 307.7853 -308.7609 -644.8908 42811.5746 -202.2335 -25.9001 ENERGY: 30530 1316.0210 1800.7059 651.2032 21.5964 -8887.8636 -65.8149 0.0000 0.0000 4096.8313 -1067.3208 311.7289 90.1800 -5.5938 42738.5109 -625.2283 -532.8781 ENERGY: 30540 1335.8697 1725.6051 657.8554 17.8420 -8861.4863 -37.4584 0.0000 0.0000 4090.0892 -1071.6832 311.2159 713.0631 668.4321 42697.9482 867.1242 948.5375 ENERGY: 30550 1372.8119 1766.6539 651.5537 21.1733 -8846.4525 -92.1848 0.0000 0.0000 4060.6873 -1065.7571 308.9787 -152.6781 -502.8315 42767.6734 -118.9489 -110.3739 ENERGY: 30560 1369.2134 1787.3265 646.0395 18.9456 -8842.9739 -75.1061 0.0000 0.0000 4032.5320 -1064.0229 306.8364 1180.7893 55.3878 42720.3329 -319.4023 -245.6913 ENERGY: 30570 1347.6186 1781.8829 645.8809 18.3905 -8848.9631 -70.3457 0.0000 0.0000 4054.6301 -1070.9058 308.5178 1657.0301 -102.8709 42677.4313 -337.8368 -120.4206 ENERGY: 30580 1343.5796 1703.1186 666.3141 23.9142 -8862.8214 -66.6880 0.0000 0.0000 4120.0780 -1072.5049 313.4978 1979.7175 186.9272 42633.1261 -83.3888 188.2953 ENERGY: 30590 1388.6207 1703.3687 664.9358 25.5892 -8849.1996 -103.0329 0.0000 0.0000 4087.6814 -1082.0368 311.0327 1386.0389 -57.8911 42638.8124 -372.9391 -112.3418 TIMING: 30600 CPU: 981.039, 0.0906112/step Wall: 981.039, 0.0906112/step, 0.236596 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30600 1381.5103 1763.3610 665.1403 22.3071 -8871.5358 -84.6721 0.0000 0.0000 4044.0354 -1079.8539 307.7117 1030.8864 -103.8351 42631.8196 -200.7980 -55.2681 WRITING COORDINATES TO DCD FILE AT STEP 30600 ENERGY: 30610 1402.6269 1746.1822 660.6212 19.5461 -8896.2126 -76.9935 0.0000 0.0000 4084.6791 -1059.5507 310.8043 623.0879 46.2570 42597.3530 -204.7059 -40.4294 ENERGY: 30620 1389.2741 1688.9308 665.0547 23.5686 -8843.0816 -98.7449 0.0000 0.0000 4113.1932 -1061.8051 312.9739 30.9009 -398.3133 42587.4778 -161.4902 -72.9717 ENERGY: 30630 1407.3915 1700.9343 658.4396 22.4230 -8837.9805 -100.2520 0.0000 0.0000 4098.7091 -1050.3351 311.8718 330.4625 -73.4957 42556.4813 -451.8246 -421.4151 ENERGY: 30640 1344.5523 1777.0370 669.9608 22.1521 -8850.1020 -96.8427 0.0000 0.0000 4079.2347 -1054.0078 310.3900 1775.1401 719.2812 42540.7687 484.6773 551.2520 ENERGY: 30650 1375.5493 1791.1038 666.2296 24.4400 -8842.1831 -91.0887 0.0000 0.0000 4019.6785 -1056.2705 305.8584 826.8097 -601.8334 42640.3893 -119.7625 51.1745 ENERGY: 30660 1414.1927 1726.6339 654.8638 23.2953 -8810.9143 -94.8244 0.0000 0.0000 4027.3942 -1059.3590 306.4454 963.2843 -637.2825 42633.4745 -1270.1405 -1094.1084 ENERGY: 30670 1391.6415 1716.9638 649.8412 26.0628 -8865.4810 -77.8188 0.0000 0.0000 4089.3376 -1069.4528 311.1587 2923.4562 1263.1068 42541.2461 377.5891 550.2607 ENERGY: 30680 1375.8855 1747.0071 663.8583 19.9273 -8847.3765 -94.9581 0.0000 0.0000 4067.0551 -1068.6012 309.4633 1429.6184 -274.1279 42591.6936 292.3055 507.2555 ENERGY: 30690 1388.4764 1746.3621 660.2233 20.5102 -8820.9527 -85.2555 0.0000 0.0000 4026.6386 -1063.9975 306.3880 1719.7636 345.0348 42627.9281 -249.6955 -63.7794 TIMING: 30700 CPU: 990.159, 0.0911937/step Wall: 990.159, 0.0911937/step, 0.235584 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30700 1351.3009 1723.7955 659.8022 22.2934 -8745.4877 -92.9198 0.0000 0.0000 4022.7121 -1058.5033 306.0892 869.8323 -76.2096 42731.0322 117.2849 267.8930 WRITING COORDINATES TO DCD FILE AT STEP 30700 ENERGY: 30710 1379.2323 1742.4061 658.0556 20.6586 -8778.0255 -95.8975 0.0000 0.0000 4024.7771 -1048.7933 306.2463 515.4841 -174.8696 42812.4913 -423.4378 -318.4244 ENERGY: 30720 1390.4386 1769.7704 661.5478 24.1105 -8772.1242 -124.9963 0.0000 0.0000 4005.8543 -1045.3989 304.8065 549.8662 -176.1816 42882.4631 -303.5540 -222.9067 ENERGY: 30730 1358.2812 1787.7860 662.6908 21.6739 -8784.3681 -125.1797 0.0000 0.0000 4041.2999 -1037.8161 307.5035 405.5872 -297.4036 42899.0969 -292.8306 -141.3537 ENERGY: 30740 1362.2945 1684.8474 666.7048 27.2926 -8774.8868 -98.5201 0.0000 0.0000 4100.2163 -1032.0514 311.9865 501.6921 -344.3135 42864.6459 -578.8099 -494.7112 ENERGY: 30750 1398.2408 1742.6530 663.9820 20.9009 -8816.9154 -74.6269 0.0000 0.0000 4040.0611 -1025.7045 307.4093 1549.8632 577.1443 42804.0236 -155.7469 -38.5104 ENERGY: 30760 1381.2825 1752.9675 662.9153 20.0890 -8843.8982 -67.8049 0.0000 0.0000 4067.3842 -1027.0647 309.4883 2067.8051 509.6722 42811.8198 807.3088 931.1262 ENERGY: 30770 1385.5702 1761.5038 668.3612 21.1867 -8804.8442 -72.0055 0.0000 0.0000 4007.2748 -1032.9529 304.9146 1520.0632 -225.7482 42888.1643 -400.9200 -220.9858 ENERGY: 30780 1361.2782 1708.2970 642.7952 21.1942 -8746.7600 -97.5239 0.0000 0.0000 4088.6196 -1022.0998 311.1041 1912.5233 162.6051 42984.4277 -73.2624 135.1952 ENERGY: 30790 1398.9709 1721.7586 642.1027 19.5009 -8755.8927 -138.5709 0.0000 0.0000 4098.7307 -1013.3999 311.8735 162.8475 -1350.9990 43045.6568 -816.2182 -669.7306 TIMING: 30800 CPU: 999.263, 0.0910442/step Wall: 999.263, 0.0910442/step, 0.232668 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30800 1370.4238 1751.8966 649.8132 26.4905 -8785.7436 -113.6313 0.0000 0.0000 4076.1627 -1024.5882 310.1563 1248.3674 -203.1566 42856.5775 -1222.2751 -1041.0806 WRITING COORDINATES TO DCD FILE AT STEP 30800 ENERGY: 30810 1369.9375 1749.1533 656.9367 21.7979 -8848.1010 -67.0800 0.0000 0.0000 4088.7901 -1028.5655 311.1171 1937.7259 787.8440 42664.0123 428.1882 584.8627 ENERGY: 30820 1405.7263 1713.2878 656.7824 27.0665 -8837.6648 -51.1777 0.0000 0.0000 4059.8644 -1026.1151 308.9161 826.9436 -110.7706 42566.0559 338.1798 468.5848 ENERGY: 30830 1382.4722 1745.1274 651.8746 21.1703 -8885.1950 -43.2867 0.0000 0.0000 4093.1356 -1034.7016 311.4477 1893.1684 901.6328 42532.7492 193.6087 266.2535 ENERGY: 30840 1413.5933 1800.7804 658.5233 24.3638 -8817.4985 -79.2604 0.0000 0.0000 3961.4624 -1038.0358 301.4287 1238.6542 -36.0668 42651.1369 821.8146 934.0528 ENERGY: 30850 1383.0741 1723.8229 662.7744 24.9224 -8728.5722 -117.9603 0.0000 0.0000 4021.5521 -1030.3864 306.0009 975.8620 -566.8635 42770.1194 -601.6507 -473.5681 ENERGY: 30860 1378.1723 1723.6626 664.5155 19.1661 -8758.0637 -134.8996 0.0000 0.0000 4073.3378 -1034.1089 309.9413 1336.2815 -480.9065 42839.9116 -740.3168 -644.8087 ENERGY: 30870 1416.0107 1773.4098 648.4068 23.7321 -8768.1815 -130.5280 0.0000 0.0000 4002.3608 -1034.7894 304.5406 1933.4220 -180.9741 42832.6141 -458.4166 -258.8594 ENERGY: 30880 1419.8958 1781.3599 642.8643 27.5637 -8771.6749 -108.3745 0.0000 0.0000 3973.5670 -1034.7988 302.3497 1608.9395 -465.5355 42811.9142 -564.3392 -354.8454 ENERGY: 30890 1416.8965 1745.2057 630.6256 20.7495 -8804.5869 -105.4784 0.0000 0.0000 4047.3509 -1049.2371 307.9640 1286.3486 -226.1322 42762.0161 -614.1196 -369.6390 TIMING: 30900 CPU: 1008.34, 0.0908106/step Wall: 1008.34, 0.0908106/step, 0.229549 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30900 1367.6466 1702.6970 639.6073 21.4813 -8804.3446 -55.3512 0.0000 0.0000 4078.6139 -1049.6497 310.3428 1365.1413 376.0215 42678.1653 -97.3627 64.6307 WRITING COORDINATES TO DCD FILE AT STEP 30900 ENERGY: 30910 1389.8008 1761.7202 639.9949 21.5315 -8813.8194 -49.1903 0.0000 0.0000 3997.1424 -1052.8200 304.1436 1716.8801 1091.6042 42668.2994 740.6589 822.2566 ENERGY: 30920 1393.0820 1773.8299 644.5714 21.6955 -8769.7494 -116.0322 0.0000 0.0000 4003.9327 -1048.6702 304.6603 437.1406 -119.7249 42870.9370 695.8274 780.4953 ENERGY: 30930 1405.0876 1725.2298 663.6072 24.6866 -8690.1204 -197.1271 0.0000 0.0000 4027.4164 -1041.2199 306.4471 -400.4608 -1212.3296 43049.7559 -845.4132 -810.8913 ENERGY: 30940 1363.9718 1741.5744 668.5726 20.2931 -8619.4328 -203.5249 0.0000 0.0000 3987.8506 -1040.6953 303.4366 555.2244 -903.6398 43000.3015 -1494.1270 -1434.0050 ENERGY: 30950 1326.7444 1746.9246 674.9912 26.2097 -8746.9375 -151.9156 0.0000 0.0000 4075.6102 -1048.3730 310.1142 2144.9150 -27.2275 42794.7719 -523.2995 -374.3895 ENERGY: 30960 1346.9978 1761.5283 669.0877 22.1617 -8811.7393 -75.4078 0.0000 0.0000 4044.0161 -1043.3555 307.7102 3362.9152 884.2525 42550.0762 267.4002 530.8633 ENERGY: 30970 1363.8525 1723.1855 657.5463 22.8653 -8830.3647 -73.5650 0.0000 0.0000 4091.8537 -1044.6264 311.3502 3220.6271 1120.3569 42491.6544 640.5019 945.9033 ENERGY: 30980 1371.8981 1760.5406 641.0710 22.8495 -8760.1737 -102.3399 0.0000 0.0000 4025.1357 -1041.0187 306.2736 1170.9596 -204.8408 42603.7106 109.0326 337.6231 ENERGY: 30990 1385.9300 1760.0299 656.8183 17.2296 -8763.4164 -120.9030 0.0000 0.0000 4021.8707 -1042.4408 306.0252 157.0950 -609.0837 42720.1147 -556.7157 -411.5434 TIMING: 31000 CPU: 1017.47, 0.091238/step Wall: 1017.47, 0.091238/step, 0.228095 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31000 1374.8855 1753.0918 663.0498 24.5394 -8756.2649 -114.0571 0.0000 0.0000 4005.2210 -1049.5344 304.7583 -332.4845 -550.7256 42743.4629 -872.0165 -779.9385 WRITING COORDINATES TO DCD FILE AT STEP 31000 ENERGY: 31010 1362.8874 1756.7433 671.3794 20.7422 -8743.1071 -117.0835 0.0000 0.0000 4000.7390 -1047.6993 304.4172 24.4490 -29.6916 42674.6304 -14.8968 11.5917 ENERGY: 31020 1402.3747 1747.4752 667.8809 22.6745 -8813.6127 -95.5863 0.0000 0.0000 4027.5281 -1041.2656 306.4556 594.0634 31.1779 42561.5687 -147.7199 -158.8973 ENERGY: 31030 1396.6214 1766.3683 662.7221 22.6116 -8842.7100 -49.3176 0.0000 0.0000 3998.4507 -1045.2536 304.2431 2533.0472 1235.0098 42472.2493 678.5940 782.8184 ENERGY: 31040 1380.0704 1744.5351 660.1313 24.4296 -8839.3655 -30.3882 0.0000 0.0000 4008.7812 -1051.8060 305.0292 2284.5653 389.4163 42548.2463 687.9494 845.6250 ENERGY: 31050 1368.4390 1739.3391 652.9286 21.1904 -8770.0674 -81.6679 0.0000 0.0000 4015.8109 -1054.0273 305.5641 2351.3123 135.0567 42664.7871 -99.7695 130.7623 ENERGY: 31060 1360.1036 1759.8349 647.3183 19.6329 -8815.2521 -96.2698 0.0000 0.0000 4068.1286 -1056.5037 309.5449 2241.1396 132.1125 42828.9825 -278.6351 -13.1577 ENERGY: 31070 1363.7276 1775.9365 650.0639 27.6434 -8819.1832 -115.2860 0.0000 0.0000 4054.7381 -1062.3598 308.5261 1052.5211 -531.4242 42952.3993 -361.2314 -97.3674 ENERGY: 31080 1381.4053 1762.0174 661.6007 21.6929 -8799.7323 -90.1464 0.0000 0.0000 3992.4169 -1070.7454 303.7840 455.8388 -380.1013 43022.9296 -987.2501 -791.7650 ENERGY: 31090 1360.2569 1713.6199 668.6887 24.7135 -8775.8609 -105.3907 0.0000 0.0000 4049.9201 -1064.0525 308.1594 -354.7370 -583.4735 42995.9998 -475.4382 -372.5371 TIMING: 31100 CPU: 1026.73, 0.0926103/step Wall: 1026.73, 0.0926103/step, 0.228953 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31100 1319.5294 1750.1028 663.3081 22.8898 -8847.8307 -79.9664 0.0000 0.0000 4103.7100 -1068.2570 312.2523 680.4384 562.4904 42880.4583 -128.9411 -100.6312 WRITING COORDINATES TO DCD FILE AT STEP 31100 ENERGY: 31110 1326.6875 1771.5321 658.4639 27.3598 -8896.0103 -60.3195 0.0000 0.0000 4100.2471 -1072.0394 311.9888 1174.1477 894.6057 42860.7457 854.4332 901.6499 ENERGY: 31120 1396.0708 1754.0852 662.5625 21.4605 -8807.1254 -95.2098 0.0000 0.0000 4007.7905 -1060.3657 304.9538 281.6064 -439.9473 42994.8466 122.1549 169.6256 ENERGY: 31130 1367.7659 1703.1838 669.5739 22.5519 -8823.3705 -103.1710 0.0000 0.0000 4102.5951 -1060.8708 312.1675 1111.6440 -251.8648 43027.2495 -569.0241 -467.8934 ENERGY: 31140 1371.1168 1746.4292 661.2445 25.8778 -8804.1949 -98.0110 0.0000 0.0000 4041.4466 -1056.0911 307.5147 2207.3557 207.6344 43027.7955 -191.2564 -5.5700 ENERGY: 31150 1377.8987 1802.9662 645.2389 24.5129 -8859.4173 -106.9248 0.0000 0.0000 4061.2678 -1054.4575 309.0229 1083.0116 -1006.6613 43049.0689 -769.5297 -450.3700 ENERGY: 31160 1402.4269 1743.1140 641.8243 29.7129 -8855.6960 -74.1153 0.0000 0.0000 4063.9810 -1048.7521 309.2293 1747.2946 87.2236 42924.2362 -835.9267 -562.4686 ENERGY: 31170 1393.5806 1719.4355 649.0232 25.1675 -8909.9624 -22.6323 0.0000 0.0000 4095.0578 -1050.3301 311.5940 1961.5376 923.9170 42820.7499 234.0199 438.1729 ENERGY: 31180 1397.4525 1771.3765 665.9664 25.4750 -8911.4402 -46.9541 0.0000 0.0000 4039.2467 -1058.8772 307.3473 1168.7513 541.7305 42857.0017 776.1171 922.2243 ENERGY: 31190 1397.1554 1751.1273 653.5907 24.6594 -8866.1374 -42.7191 0.0000 0.0000 4022.4535 -1059.8702 306.0695 -357.9657 -730.3438 42966.6410 -352.4556 -256.3648 TIMING: 31200 CPU: 1035.83, 0.0910602/step Wall: 1035.83, 0.0910602/step, 0.222592 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31200 1395.4196 1763.9484 636.7808 24.3849 -8899.2057 -48.4908 0.0000 0.0000 4064.8192 -1062.3435 309.2931 322.3447 -36.7114 42976.6741 -707.9984 -630.2197 WRITING COORDINATES TO DCD FILE AT STEP 31200 ENERGY: 31210 1374.1180 1779.3600 636.3991 26.5586 -8871.7164 -68.7035 0.0000 0.0000 4064.8796 -1059.1047 309.2977 947.2506 494.2244 42970.0559 317.2008 415.0923 ENERGY: 31220 1404.5436 1766.7676 639.6649 19.9506 -8893.3715 -57.3298 0.0000 0.0000 4049.5764 -1070.1981 308.1333 -374.6877 -1193.0347 43062.8152 -520.7177 -430.5180 ENERGY: 31230 1353.0419 1779.4197 655.1169 24.2679 -8934.8403 -55.9618 0.0000 0.0000 4100.4052 -1078.5506 312.0009 1193.6674 -8.4934 43005.7959 -842.9157 -716.6745 ENERGY: 31240 1339.6852 1729.9944 647.9800 25.2649 -8927.2325 -53.1464 0.0000 0.0000 4166.4414 -1071.0131 317.0256 2762.4093 1228.1296 42940.1713 898.9229 1075.1917 ENERGY: 31250 1322.4219 1753.9525 632.6718 25.1896 -8861.1151 -74.2515 0.0000 0.0000 4131.5119 -1069.6189 314.3678 1367.2864 -594.1891 43058.3906 -147.4774 18.4588 ENERGY: 31260 1302.7337 1784.0054 644.0915 20.3676 -8863.1280 -60.9756 0.0000 0.0000 4112.8802 -1060.0251 312.9501 2584.6667 497.1889 43098.2149 -808.0215 -606.6648 ENERGY: 31270 1333.4090 1766.4941 635.0453 24.7573 -8859.6108 -30.2153 0.0000 0.0000 4075.9232 -1054.1973 310.1380 2383.4687 558.2143 43105.1773 541.1125 802.8107 ENERGY: 31280 1353.7932 1767.5036 642.3221 22.7273 -8829.9243 -34.3179 0.0000 0.0000 4034.9091 -1042.9870 307.0173 508.1490 -656.8712 43166.6106 -703.9067 -521.2902 ENERGY: 31290 1321.7725 1766.0974 650.6865 21.5720 -8822.4044 -11.7495 0.0000 0.0000 4043.5926 -1030.4328 307.6780 1826.2936 1307.4039 43117.6068 321.9532 422.1866 TIMING: 31300 CPU: 1044.93, 0.0909465/step Wall: 1044.93, 0.0909465/step, 0.219787 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31300 1350.1441 1749.9684 644.1886 20.1942 -8844.8467 -93.0445 0.0000 0.0000 4138.4985 -1034.8974 314.8994 -98.9705 -490.5851 43271.5298 652.1546 696.7288 WRITING COORDINATES TO DCD FILE AT STEP 31300 ENERGY: 31310 1388.3717 1719.6038 654.2392 31.9092 -8766.0530 -122.9681 0.0000 0.0000 4059.9040 -1034.9933 308.9191 -689.6733 -1276.0228 43351.3773 -1062.2733 -1053.5417 ENERGY: 31320 1391.6393 1748.9908 642.5449 25.0744 -8777.3630 -108.7459 0.0000 0.0000 4044.0149 -1033.8446 307.7101 1705.6901 631.3923 43220.2609 -385.7491 -324.8292 ENERGY: 31330 1404.3852 1743.5418 642.3802 21.0198 -8765.4437 -68.8918 0.0000 0.0000 3994.0750 -1028.9336 303.9102 2151.0066 285.9699 43144.9445 463.4643 541.8492 ENERGY: 31340 1342.8205 1745.1703 640.3967 22.5739 -8843.1890 -71.1265 0.0000 0.0000 4122.8925 -1040.4617 313.7119 2971.3400 426.5525 43115.1328 -11.3701 189.8641 ENERGY: 31350 1356.9214 1738.7502 648.0973 22.0205 -8808.4479 -88.3200 0.0000 0.0000 4093.5045 -1037.4740 311.4758 2739.4042 -109.7275 43147.4402 13.4202 254.4291 ENERGY: 31360 1364.9151 1747.9515 658.9501 26.0379 -8771.4344 -68.5961 0.0000 0.0000 4015.9108 -1026.2650 305.5717 1719.6640 -661.2322 43193.1166 -974.7465 -712.6896 ENERGY: 31370 1362.8338 1769.0870 659.1394 23.0642 -8803.6073 -78.3504 0.0000 0.0000 4035.7110 -1032.1223 307.0783 1669.9835 -45.1460 43119.1846 -524.2142 -314.1198 ENERGY: 31380 1361.2924 1790.2376 651.7677 23.9749 -8837.6219 -76.1309 0.0000 0.0000 4043.1851 -1043.2951 307.6470 1574.1217 414.6262 43025.7201 385.1225 504.7710 ENERGY: 31390 1319.6768 1743.0201 651.2392 25.4922 -8801.5826 -80.9267 0.0000 0.0000 4097.2470 -1045.8339 311.7606 52.8134 -784.6569 43023.2645 -258.3048 -201.5802 TIMING: 31400 CPU: 1054.29, 0.0936013/step Wall: 1054.29, 0.0936013/step, 0.223603 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31400 1301.9899 1759.8158 666.9743 20.1008 -8812.1062 -52.7456 0.0000 0.0000 4069.1287 -1046.8423 309.6210 1574.1002 705.0880 42949.9515 -203.2695 -189.5264 WRITING COORDINATES TO DCD FILE AT STEP 31400 ENERGY: 31410 1350.7998 1718.6389 651.3466 19.0104 -8800.0920 -67.6457 0.0000 0.0000 4082.5789 -1045.3630 310.6445 1920.2481 476.3125 42970.8009 672.4610 648.5345 ENERGY: 31420 1354.2336 1805.1171 655.5516 25.4099 -8754.6876 -121.4899 0.0000 0.0000 3994.0891 -1041.7761 303.9113 2174.9470 -287.2999 43113.2796 -30.5997 64.3851 ENERGY: 31430 1326.8617 1745.9270 659.3126 20.1061 -8748.3712 -132.6899 0.0000 0.0000 4081.9558 -1046.8979 310.5971 1940.2202 -1226.0381 43190.3478 -1114.4980 -933.0294 ENERGY: 31440 1329.1643 1723.7498 664.3971 20.2157 -8772.7390 -98.0763 0.0000 0.0000 4084.6984 -1048.5900 310.8057 3425.2330 250.6372 43049.9499 -927.1959 -620.5034 ENERGY: 31450 1346.7274 1750.0367 667.5139 18.9608 -8848.3574 -61.4169 0.0000 0.0000 4066.7780 -1059.7576 309.4422 2935.6628 81.9250 42918.3390 -93.8028 143.0234 ENERGY: 31460 1365.9628 1730.7861 661.1324 23.4438 -8869.7422 -31.0936 0.0000 0.0000 4067.2435 -1052.2673 309.4776 2410.1656 302.1359 42750.9925 258.9238 509.4158 ENERGY: 31470 1366.1211 1757.5775 661.0708 29.5280 -8841.5053 -61.2039 0.0000 0.0000 4031.8442 -1056.5675 306.7840 1689.3896 93.3030 42670.6802 -48.3127 100.1651 ENERGY: 31480 1376.9158 1757.4557 658.8634 27.4185 -8823.4677 -68.9678 0.0000 0.0000 4016.4808 -1055.3014 305.6150 1445.4767 300.9153 42619.1519 477.3406 554.2005 ENERGY: 31490 1331.4733 1769.6682 665.9531 26.3790 -8845.8397 -100.0754 0.0000 0.0000 4097.6870 -1054.7544 311.7940 1218.9219 -11.5905 42651.0721 -141.2807 -54.7343 TIMING: 31500 CPU: 1063.59, 0.0930474/step Wall: 1063.59, 0.0930474/step, 0.219695 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31500 1349.2563 1754.3631 660.4854 25.6273 -8812.4411 -101.4507 0.0000 0.0000 4070.4983 -1053.6614 309.7252 875.5386 -561.8023 42672.1737 -332.2812 -281.8006 WRITING COORDINATES TO DCD FILE AT STEP 31500 ENERGY: 31510 1359.7119 1745.2756 643.9473 21.0084 -8789.6155 -82.3423 0.0000 0.0000 4050.6673 -1051.3474 308.2163 1516.3968 -318.0196 42594.3429 -805.0069 -661.9584 ENERGY: 31520 1347.7309 1762.2710 640.3557 26.9473 -8857.7956 -34.9634 0.0000 0.0000 4062.4204 -1053.0336 309.1106 3427.4116 1328.5568 42388.2873 530.6619 686.1012 ENERGY: 31530 1319.0402 1767.6179 651.6731 22.0344 -8887.9580 -39.9252 0.0000 0.0000 4105.8009 -1061.7167 312.4114 2528.2458 388.7945 42384.6895 541.8329 790.8658 ENERGY: 31540 1358.0462 1801.5683 656.3432 20.6437 -8841.6267 -103.8607 0.0000 0.0000 4054.7223 -1054.1637 308.5248 1129.9978 -480.7439 42458.1169 -804.9543 -553.7312 ENERGY: 31550 1347.6430 1733.2299 668.3709 23.5555 -8751.0665 -106.0779 0.0000 0.0000 4034.5892 -1049.7560 306.9929 1955.8322 1180.4760 42426.2565 399.6508 585.4202 ENERGY: 31560 1388.7648 1772.8817 657.1889 21.5384 -8785.1686 -134.3501 0.0000 0.0000 4051.8003 -1027.3446 308.3025 -1314.4712 -1492.3354 42521.9209 -476.7214 -395.8512 ENERGY: 31570 1369.3888 1743.2706 671.5845 19.9775 -8782.4180 -116.5789 0.0000 0.0000 4071.5265 -1023.2490 309.8035 1149.5379 825.8464 42449.9823 -266.5990 -293.5137 ENERGY: 31580 1356.2538 1789.7133 654.6216 27.6216 -8795.3282 -148.6814 0.0000 0.0000 4085.9640 -1029.8352 310.9020 733.8480 -105.7242 42470.6646 875.2505 950.8909 ENERGY: 31590 1383.4491 1755.0886 647.0664 18.3081 -8729.7156 -157.9905 0.0000 0.0000 4049.0538 -1034.7401 308.0935 644.4262 -906.4755 42549.7103 -934.9724 -811.3554 TIMING: 31600 CPU: 1072.7, 0.0910868/step Wall: 1072.7, 0.0910868/step, 0.212536 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31600 1387.5302 1775.1530 651.9073 24.5275 -8759.8268 -131.8793 0.0000 0.0000 4024.2438 -1028.3444 306.2057 2546.2483 793.7992 42483.5700 -365.6521 -167.4404 WRITING COORDINATES TO DCD FILE AT STEP 31600 ENERGY: 31610 1388.4623 1734.3685 658.4360 25.1277 -8759.3888 -119.9966 0.0000 0.0000 4040.0586 -1032.9324 307.4091 2137.0566 311.7235 42497.5719 524.8264 826.2489 ENERGY: 31620 1374.5128 1774.5758 656.7431 20.7722 -8769.8142 -114.0477 0.0000 0.0000 4021.6424 -1035.6156 306.0078 617.6270 -767.6558 42537.9039 -1023.3432 -810.6933 ENERGY: 31630 1375.7662 1747.9578 636.2080 22.9943 -8784.0431 -74.5642 0.0000 0.0000 4038.8771 -1036.8040 307.3192 1758.7380 1084.6358 42476.2130 162.5294 399.3395 ENERGY: 31640 1413.8776 1763.8260 633.5727 24.6194 -8780.5404 -73.5566 0.0000 0.0000 3993.9852 -1024.2161 303.9033 313.4548 165.9440 42598.9071 462.1872 585.1858 ENERGY: 31650 1433.2147 1766.7694 629.2894 24.2645 -8801.1070 -80.8382 0.0000 0.0000 3995.8961 -1032.5110 304.0487 -1365.6685 -1065.1681 42720.3244 -530.2811 -450.6319 ENERGY: 31660 1373.3212 1785.0341 643.5728 21.0199 -8773.1172 -98.6877 0.0000 0.0000 4004.4860 -1044.3710 304.7024 639.7573 857.8367 42718.8804 -641.8274 -582.2014 ENERGY: 31670 1374.2397 1737.4433 657.0915 23.1904 -8750.1723 -86.8437 0.0000 0.0000 4001.5543 -1043.4968 304.4793 713.9754 398.2719 42765.4676 1073.6271 1062.4745 ENERGY: 31680 1357.6001 1757.7759 653.3820 21.6759 -8726.8993 -127.6445 0.0000 0.0000 4023.9213 -1040.1887 306.1812 525.2990 -575.4513 42867.8622 -1009.5633 -889.2572 ENERGY: 31690 1341.2564 1802.1581 657.3930 25.1426 -8781.9553 -108.6406 0.0000 0.0000 4028.4629 -1036.1831 306.5268 2660.8685 998.5331 42827.2958 351.7385 527.8919 TIMING: 31700 CPU: 1081.94, 0.0923442/step Wall: 1081.94, 0.0923442/step, 0.212905 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31700 1352.9135 1759.1154 639.8368 17.0059 -8743.9782 -120.3029 0.0000 0.0000 4048.3834 -1047.0259 308.0425 1046.9902 -676.5161 42910.6164 -254.3652 32.2463 WRITING COORDINATES TO DCD FILE AT STEP 31700 ENERGY: 31710 1349.2733 1758.9566 640.4549 22.1964 -8789.2085 -113.1928 0.0000 0.0000 4083.7066 -1047.8136 310.7303 790.9152 -748.9184 42874.0167 -1179.3617 -973.3709 ENERGY: 31720 1351.7067 1748.6641 640.5497 17.1504 -8828.9360 -55.7740 0.0000 0.0000 4083.0765 -1043.5626 310.6823 2692.7919 1485.6833 42730.4003 520.7480 720.4714 ENERGY: 31730 1380.1277 1751.7708 650.4200 19.9175 -8807.0211 -73.4932 0.0000 0.0000 4025.2438 -1053.0344 306.2818 517.5888 -468.7812 42783.6048 395.9003 566.8030 ENERGY: 31740 1380.0207 1731.3778 669.0251 18.9176 -8793.2138 -80.7027 0.0000 0.0000 4016.1983 -1058.3769 305.5935 895.9978 195.7481 42814.1879 -532.0934 -451.5559 ENERGY: 31750 1353.6399 1759.6167 654.5338 16.5774 -8749.4315 -115.5497 0.0000 0.0000 4026.7519 -1053.8613 306.3966 907.6589 301.1492 42828.2746 283.0473 424.6124 ENERGY: 31760 1363.6141 1726.8913 654.3630 21.6800 -8757.9469 -126.9609 0.0000 0.0000 4049.1718 -1069.1876 308.1025 149.9865 -690.3238 42905.3155 -226.3887 -221.4484 ENERGY: 31770 1366.6396 1721.6399 658.1519 23.7762 -8828.6140 -114.0399 0.0000 0.0000 4098.6455 -1073.8009 311.8670 1364.4184 89.5487 42851.7366 -610.4269 -440.0203 ENERGY: 31780 1340.0506 1734.5401 664.9419 18.5870 -8833.5055 -85.7111 0.0000 0.0000 4091.2054 -1069.8917 311.3009 2439.2173 858.2042 42820.6501 811.1606 992.2068 ENERGY: 31790 1372.8112 1701.6663 662.3839 23.8281 -8773.8011 -65.4734 0.0000 0.0000 4014.4386 -1064.1463 305.4596 696.1652 -661.8538 42928.5094 -625.9132 -398.4214 TIMING: 31800 CPU: 1091.19, 0.0925042/step Wall: 1091.19, 0.0925042/step, 0.210704 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31800 1392.8345 1733.5502 661.7714 25.3812 -8793.0775 -84.0329 0.0000 0.0000 4009.1161 -1054.4570 305.0547 2042.9132 932.8826 42979.5104 110.5224 276.9955 WRITING COORDINATES TO DCD FILE AT STEP 31800 ENERGY: 31810 1406.7934 1749.9817 655.3584 24.8289 -8767.0563 -137.4550 0.0000 0.0000 4013.3423 -1054.2066 305.3762 5.0696 -752.8374 43119.0875 17.0966 193.7040 ENERGY: 31820 1391.3354 1736.6717 651.9478 19.3994 -8789.2052 -111.2363 0.0000 0.0000 4052.6354 -1048.4517 308.3661 -526.4475 -1169.3848 43137.0436 -1776.6274 -1663.6882 ENERGY: 31830 1377.5876 1748.8053 658.1205 25.1590 -8826.3321 -33.1715 0.0000 0.0000 4012.7244 -1037.1069 305.3292 2275.2556 1860.7055 42974.0059 466.4207 584.6060 ENERGY: 31840 1416.8516 1755.5120 647.7771 19.5695 -8799.8051 -63.4285 0.0000 0.0000 3980.6951 -1042.8284 302.8921 -447.5328 -866.1802 43081.8481 844.9147 950.6316 ENERGY: 31850 1408.8915 1767.0592 658.7261 21.8794 -8796.8815 -66.0514 0.0000 0.0000 3967.8632 -1038.5136 301.9157 169.8673 -559.4165 43128.8545 -1231.2227 -1170.3311 ENERGY: 31860 1397.9501 1731.1223 654.2592 21.1069 -8840.7503 -59.3712 0.0000 0.0000 4043.6526 -1052.0303 307.6826 2347.8746 1151.5129 43080.6751 695.5913 817.4114 ENERGY: 31870 1392.8782 1788.7567 660.5229 24.9429 -8764.1498 -106.0428 0.0000 0.0000 3953.2309 -1049.8610 300.8023 995.3885 -675.8387 43199.0795 -129.3097 108.7527 ENERGY: 31880 1398.6987 1735.9081 670.5313 23.5277 -8780.8233 -89.4173 0.0000 0.0000 3992.4933 -1049.0814 303.7898 1482.0165 -182.0463 43229.9747 -1114.0804 -879.5905 ENERGY: 31890 1412.7956 1728.3905 680.4539 19.1010 -8781.9222 -82.3571 0.0000 0.0000 3965.0959 -1058.4423 301.7052 1470.9266 468.1466 43195.0311 26.4085 335.7044 TIMING: 31900 CPU: 1100.33, 0.0914148/step Wall: 1100.33, 0.0914149/step, 0.205683 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31900 1406.2717 1743.2121 665.9421 21.4566 -8838.6058 -60.6402 0.0000 0.0000 3994.1853 -1068.1782 303.9186 112.6184 -323.9789 43180.8369 -302.9622 -157.4526 WRITING COORDINATES TO DCD FILE AT STEP 31900 ENERGY: 31910 1363.4488 1748.0668 667.0978 20.3065 -8835.4210 -54.2840 0.0000 0.0000 4035.6749 -1055.1103 307.0755 1145.9802 1239.0536 43140.7360 558.8627 641.4034 ENERGY: 31920 1401.7354 1728.5689 654.7951 21.1495 -8765.2433 -102.0471 0.0000 0.0000 3994.5592 -1066.4823 303.9470 -482.4667 -440.7454 43296.1780 579.7236 606.2471 ENERGY: 31930 1416.4477 1773.7048 658.7869 21.5644 -8743.8894 -121.9628 0.0000 0.0000 3943.7162 -1051.6322 300.0784 -1027.4208 -1234.3457 43383.2398 -921.8620 -884.0012 ENERGY: 31940 1365.9024 1719.9693 649.1207 20.7914 -8770.2632 -112.4901 0.0000 0.0000 4066.4420 -1060.5276 309.4166 658.1369 -128.3868 43278.2405 -1037.3758 -932.1026 ENERGY: 31950 1337.7153 1754.1552 632.3919 20.9472 -8824.9788 -64.3240 0.0000 0.0000 4077.9770 -1066.1162 310.2943 1473.4733 302.4745 43152.1988 157.3905 306.6911 ENERGY: 31960 1358.8147 1664.2603 641.6869 22.3683 -8851.0691 -1.4909 0.0000 0.0000 4107.1934 -1058.2365 312.5174 1786.3869 347.1694 43036.6449 -89.4819 102.1108 ENERGY: 31970 1372.1600 1727.9858 650.4206 17.3985 -8889.3779 -4.7353 0.0000 0.0000 4082.8104 -1043.3379 310.6621 2040.0963 682.4495 42998.3634 429.7771 624.9130 ENERGY: 31980 1368.6320 1723.8130 655.0936 19.8792 -8874.3842 -33.5148 0.0000 0.0000 4091.8621 -1048.6189 311.3508 1089.5462 -35.4317 43060.6350 -44.3088 160.6152 ENERGY: 31990 1367.4179 1808.3842 652.3458 18.0932 -8882.0057 -55.6187 0.0000 0.0000 4052.8802 -1038.5031 308.3847 753.1395 -43.3153 43099.2163 53.4019 175.4614 TIMING: 32000 CPU: 1109.49, 0.0916366/step Wall: 1109.49, 0.0916366/step, 0.203637 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 1404.4191 1733.6742 654.8344 19.8900 -8847.9409 -83.9272 0.0000 0.0000 4092.1411 -1026.9093 311.3721 228.0684 -420.4157 43157.5523 -370.4635 -296.5009 WRITING COORDINATES TO DCD FILE AT STEP 32000 ENERGY: 32010 1375.6874 1792.1144 647.6083 15.9357 -8886.0916 -58.2277 0.0000 0.0000 4099.8858 -1013.0877 311.9613 1060.2239 260.2514 43146.5329 16.3866 107.4015 ENERGY: 32020 1401.8295 1737.9757 654.8126 17.2015 -8838.1866 -52.5964 0.0000 0.0000 4054.6197 -1024.3442 308.5170 1537.9572 339.5686 43174.0017 303.8244 394.9174 ENERGY: 32030 1427.5498 1759.9825 645.5221 19.7146 -8856.7316 -63.8395 0.0000 0.0000 4039.4511 -1028.3511 307.3629 1186.8645 -369.3290 43236.4647 -194.5280 -46.5937 ENERGY: 32040 1381.9441 1794.8904 634.3139 19.6928 -8828.6995 -70.2935 0.0000 0.0000 4033.5071 -1034.6448 306.9106 2275.5873 295.4419 43311.0414 -310.5226 -79.2758 ENERGY: 32050 1413.1143 1750.1158 660.1011 17.7457 -8831.5380 -84.2033 0.0000 0.0000 4048.8127 -1025.8516 308.0752 769.8867 -699.2295 43370.6179 -633.1071 -336.4775 ENERGY: 32060 1416.0763 1745.0364 647.6022 20.2401 -8804.2969 -51.5361 0.0000 0.0000 4004.7924 -1022.0855 304.7257 1451.5957 683.3553 43340.2307 -332.2452 -110.9217 ENERGY: 32070 1412.2913 1764.3646 635.5233 21.3242 -8786.3300 -79.8863 0.0000 0.0000 4015.0775 -1017.6353 305.5083 -391.8687 -483.7896 43381.5210 142.7425 223.5813 ENERGY: 32080 1390.5708 1723.5249 630.4105 16.9116 -8814.0342 -83.0574 0.0000 0.0000 4111.8510 -1023.8227 312.8718 -514.1449 -337.0996 43351.3713 -698.0858 -635.5882 ENERGY: 32090 1342.3763 1743.7167 635.3515 18.6960 -8814.9438 -84.5166 0.0000 0.0000 4127.9876 -1031.3323 314.0996 76.6133 71.6891 43267.8845 6.2021 -10.6446 TIMING: 32100 CPU: 1118.63, 0.0913771/step Wall: 1118.63, 0.0913771/step, 0.200522 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32100 1379.0156 1784.5948 653.9920 14.8453 -8840.2868 -66.1933 0.0000 0.0000 4042.6007 -1031.4317 307.6025 59.6288 -482.5589 43180.8261 -88.4287 -14.1090 WRITING COORDINATES TO DCD FILE AT STEP 32100 ENERGY: 32110 1410.5721 1748.4878 660.7711 23.4372 -8850.1975 -55.2833 0.0000 0.0000 4033.3059 -1028.9067 306.8953 700.1816 -590.1004 43079.2511 -790.3969 -686.5095 ENERGY: 32120 1357.7726 1713.7903 666.0182 22.6783 -8910.1840 -2.1242 0.0000 0.0000 4125.8778 -1026.1711 313.9391 3530.3204 1875.4314 42868.1342 882.3213 1131.5077 ENERGY: 32130 1359.7494 1702.3491 661.0057 23.5838 -8856.8675 -35.8708 0.0000 0.0000 4121.1562 -1024.8940 313.5798 2822.6932 948.5069 42929.4909 1046.3083 1318.9717 ENERGY: 32140 1356.0560 1766.6340 653.0966 21.4802 -8818.8695 -113.4357 0.0000 0.0000 4108.6290 -1026.4094 312.6266 48.1297 -1274.1503 43208.2452 -729.3602 -472.6507 ENERGY: 32150 1363.3835 1734.1770 655.2600 17.1093 -8812.3781 -104.6314 0.0000 0.0000 4118.8860 -1028.1937 313.4071 514.9319 28.6706 43276.3050 -946.1828 -711.8567 ENERGY: 32160 1369.6693 1765.3073 645.2212 27.2834 -8808.7182 -98.8556 0.0000 0.0000 4076.1246 -1023.9678 310.1534 -1258.1016 -974.1888 43297.6471 -413.0273 -333.2046 ENERGY: 32170 1405.2842 1740.6030 655.5357 20.7869 -8812.1854 -46.5625 0.0000 0.0000 4016.4897 -1020.0484 305.6157 -858.8670 -278.7375 43216.3399 -1001.9164 -956.8016 ENERGY: 32180 1402.0677 1804.9990 650.7282 22.1155 -8902.9838 -7.6059 0.0000 0.0000 4005.4145 -1025.2648 304.7730 885.0113 1224.2036 43059.3653 1051.5583 1095.5037 ENERGY: 32190 1432.0814 1740.6350 633.0184 19.5310 -8876.4654 -25.1579 0.0000 0.0000 4046.2505 -1030.1069 307.8802 -238.2016 -299.1735 43113.5240 105.4195 198.3663 Load balancing step 7 starting at 1143.576214 in 0 Info: Load balance cycle 7 using RefineOnly Info: numComputes: 390 Info: Balancing from 0 = 1.02 to 4=1.06 dCurOverload=1.05371 max=8.27896 avg=7.85695 Info: Refinement at overLoad=1.02 Info: min = 7.24059 processor 7 Info: max = 7.99778 processor 4 Info: total = 62.8556 average = 7.85695 TIMING: 32200 CPU: 1127.76, 0.0912631/step Wall: 1127.76, 0.0912631/step, 0.197737 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32200 1405.9583 1760.5641 651.5975 28.1532 -8877.8777 -51.5622 0.0000 0.0000 4051.4270 -1031.7399 308.2741 1165.5625 431.8169 43146.2962 -41.7540 73.5223 WRITING COORDINATES TO DCD FILE AT STEP 32200 ENERGY: 32210 1442.0634 1764.3453 654.7963 19.1069 -8869.2988 -98.2304 0.0000 0.0000 4061.6481 -1025.5692 309.0518 1458.8384 280.7252 43186.7927 254.4901 461.8963 ENERGY: 32220 1454.0098 1778.7153 664.9663 27.6176 -8769.0964 -145.9433 0.0000 0.0000 3974.1227 -1015.6079 302.3920 -202.4760 -1441.9625 43308.9632 -1130.9499 -835.6323 ENERGY: 32230 1399.5860 1758.1174 659.8847 26.2171 -8764.5941 -129.7216 0.0000 0.0000 4031.3505 -1019.1601 306.7465 1121.4830 324.4081 43225.3640 -774.5714 -523.9537 ENERGY: 32240 1368.1355 1765.3505 669.4084 19.6490 -8838.0516 -99.6721 0.0000 0.0000 4101.4281 -1013.7522 312.0787 -634.7612 -676.6800 43160.2936 -96.2744 130.7811 ENERGY: 32250 1374.5182 1781.1765 680.3377 18.4565 -8882.0655 -54.8368 0.0000 0.0000 4075.2835 -1007.1299 310.0894 -294.5793 171.8408 43065.2333 -633.5432 -527.1625 ENERGY: 32260 1380.9340 1771.4880 666.6474 19.1064 -8838.9714 -57.6336 0.0000 0.0000 4062.9682 -995.4609 309.1523 316.5310 1104.5307 43025.6999 1348.1795 1382.1825 ENERGY: 32270 1429.9610 1760.9555 669.1412 22.4486 -8818.2801 -106.7685 0.0000 0.0000 4047.1064 -995.4358 307.9454 -1912.5871 -1493.4466 43172.0555 -289.3578 -235.2617 ENERGY: 32280 1382.1382 1755.2168 668.6821 19.1968 -8841.5247 -81.1384 0.0000 0.0000 4090.7848 -1006.6444 311.2689 -612.9203 -723.7957 43086.9069 -1744.2382 -1662.5711 ENERGY: 32290 1356.6403 1782.0196 666.3642 19.8068 -8834.4549 -30.6621 0.0000 0.0000 4035.7367 -1004.5493 307.0802 2174.6911 1678.1771 42898.2822 730.5077 920.6050 TIMING: 32300 CPU: 1136.82, 0.0905835/step Wall: 1136.82, 0.0905835/step, 0.193748 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32300 1367.7860 1794.7374 655.8119 25.4796 -8859.1073 -62.3860 0.0000 0.0000 4081.5969 -996.0815 310.5697 336.1299 -296.1613 42940.7742 741.8435 947.3250 WRITING COORDINATES TO DCD FILE AT STEP 32300 ENERGY: 32310 1398.8284 1745.8407 652.2061 26.2845 -8812.9134 -99.6237 0.0000 0.0000 4103.2351 -986.1422 312.2162 19.5141 -551.7903 43003.7439 -918.4327 -722.2438 ENERGY: 32320 1390.1517 1779.1908 658.3362 21.7348 -8782.2498 -106.9136 0.0000 0.0000 4060.5759 -979.1740 308.9703 657.2618 203.0513 42978.6313 -193.2484 6.4790 ENERGY: 32330 1420.1928 1798.2371 662.4791 21.8572 -8766.4601 -129.5499 0.0000 0.0000 4016.9755 -976.2683 305.6527 -34.7014 -105.0374 42992.6531 -207.2470 -29.4576 ENERGY: 32340 1422.3371 1799.7981 660.2232 20.2281 -8771.8777 -130.5743 0.0000 0.0000 4035.7413 -964.1242 307.0806 -218.3513 11.7452 43009.9630 -147.9080 -14.1067 ENERGY: 32350 1467.9479 1812.8414 673.5291 25.1431 -8827.6548 -122.0342 0.0000 0.0000 3998.7236 -971.5039 304.2639 -1658.4584 -1201.2146 43016.1042 -777.6958 -632.6196 ENERGY: 32360 1449.2304 1762.6697 669.4523 20.8795 -8864.6949 -76.4973 0.0000 0.0000 4066.1061 -972.8542 309.3910 48.9409 475.0076 42835.6276 -494.3456 -410.9058 ENERGY: 32370 1469.6983 1820.7669 672.0449 21.8237 -8850.8980 -66.9461 0.0000 0.0000 3960.3037 -973.2067 301.3405 23.4307 290.2523 42739.0587 521.1880 672.9192 ENERGY: 32380 1446.9751 1760.5456 679.8833 18.6827 -8872.4217 -57.5500 0.0000 0.0000 4046.8755 -977.0095 307.9278 -554.5831 -638.5259 42696.2243 -409.6151 -318.0499 ENERGY: 32390 1444.7799 1769.6329 671.1513 28.2579 -8926.7357 -24.8151 0.0000 0.0000 4062.2463 -975.4823 309.0974 681.4064 382.8025 42598.0096 -298.2797 -100.3444 TIMING: 32400 CPU: 1145.92, 0.0910431/step Wall: 1145.92, 0.0910431/step, 0.192202 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32400 1428.3185 1819.0658 659.0269 22.9070 -8921.4474 -79.8797 0.0000 0.0000 4102.7481 -969.2608 312.1791 653.8992 133.1490 42548.4611 457.9852 669.1029 WRITING COORDINATES TO DCD FILE AT STEP 32400 ENERGY: 32410 1428.4651 1779.1628 647.9167 20.3941 -8925.3669 -66.4442 0.0000 0.0000 4146.1656 -969.7067 315.4828 19.1710 -165.9339 42539.7484 -445.5388 -240.4195 ENERGY: 32420 1420.8155 1751.0962 661.6360 18.9465 -8922.7931 -32.2728 0.0000 0.0000 4134.8456 -967.7262 314.6214 918.5049 934.9664 42537.9180 450.4502 638.3044 ENERGY: 32430 1427.6301 1791.1627 650.1448 28.9247 -8932.4625 -62.9643 0.0000 0.0000 4128.8911 -968.6734 314.1684 -616.0200 -380.5065 42646.6430 81.8154 220.1138 ENERGY: 32440 1429.9822 1790.3160 647.1112 29.4542 -8862.7183 -83.5544 0.0000 0.0000 4080.2062 -969.2029 310.4639 -829.8402 -556.7337 42757.9689 -787.2426 -645.8615 ENERGY: 32450 1382.9473 1763.5149 657.9615 26.4248 -8839.0318 -87.7895 0.0000 0.0000 4123.5372 -972.4356 313.7610 -83.0436 327.7478 42773.0554 -88.8463 36.5156 ENERGY: 32460 1382.6148 1809.7429 657.6610 20.9918 -8826.1437 -83.3357 0.0000 0.0000 4064.8147 -973.6541 309.2928 -777.1133 -387.5678 42848.3247 -67.1306 44.2408 ENERGY: 32470 1424.5789 1781.2764 645.7481 17.8268 -8861.1584 -78.3099 0.0000 0.0000 4100.1745 -969.8636 311.9833 419.9034 717.8663 42892.6091 59.8504 144.7451 ENERGY: 32480 1425.3426 1738.0280 662.3022 26.1811 -8791.2089 -128.7785 0.0000 0.0000 4103.0245 -965.1090 312.2002 -95.6148 -194.3570 43069.5334 638.7484 726.0430 ENERGY: 32490 1438.3990 1767.0574 652.8842 19.1013 -8740.9417 -167.9624 0.0000 0.0000 4076.2797 -955.1825 310.1652 -1001.9807 -1560.7801 43206.8423 -1375.8729 -1236.7946 TIMING: 32500 CPU: 1154.97, 0.0905461/step Wall: 1154.97, 0.090546/step, 0.188638 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32500 1423.7140 1770.1314 659.4238 23.6684 -8787.0091 -110.3537 0.0000 0.0000 4067.6459 -952.7793 309.5082 1147.2929 87.4036 43061.6080 -882.2732 -726.1682 WRITING COORDINATES TO DCD FILE AT STEP 32500 ENERGY: 32510 1415.3282 1776.7163 666.9551 19.9208 -8834.1089 -74.7832 0.0000 0.0000 4079.5504 -950.4213 310.4140 1144.9175 145.7980 42936.2883 -21.6076 256.8662 ENERGY: 32520 1369.6875 1772.9836 676.0432 20.2996 -8835.8766 -69.5720 0.0000 0.0000 4116.8862 -949.5485 313.2549 963.9668 101.7751 42831.0708 158.7135 377.4775 ENERGY: 32530 1418.1950 1775.9614 673.3458 23.9818 -8831.3834 -63.7247 0.0000 0.0000 4058.7181 -944.9061 308.8289 240.0850 -34.7127 42790.0649 -203.5741 -2.8562 ENERGY: 32540 1446.7050 1744.4749 661.1080 22.4305 -8827.5218 -111.3943 0.0000 0.0000 4121.5413 -942.6565 313.6091 -533.7542 -484.2959 42762.9712 -429.2762 -289.6150 ENERGY: 32550 1393.5791 1811.1104 659.0588 19.8269 -8806.3185 -115.3259 0.0000 0.0000 4090.7927 -947.2765 311.2695 521.4733 685.4672 42700.9931 193.8727 274.4075 ENERGY: 32560 1336.1278 1767.7183 662.3722 15.1357 -8809.1472 -116.7812 0.0000 0.0000 4198.4069 -946.1675 319.4578 -724.4270 -882.2280 42722.8047 -12.4623 77.6877 ENERGY: 32570 1362.6910 1745.6720 651.7449 22.5017 -8776.9671 -104.0476 0.0000 0.0000 4158.0577 -940.3474 316.3877 -211.2776 -646.1600 42667.0291 -1062.4324 -999.1998 ENERGY: 32580 1409.5766 1771.6540 666.6630 21.8092 -8788.8271 -88.3108 0.0000 0.0000 4068.1093 -939.3259 309.5435 1912.3724 994.5666 42500.8760 143.8401 297.9965 ENERGY: 32590 1374.3622 1792.1585 673.2629 19.7020 -8789.4294 -109.3822 0.0000 0.0000 4100.4918 -938.8341 312.0075 2051.8757 804.8903 42531.7081 887.9849 1112.5159 TIMING: 32600 CPU: 1164.03, 0.0905588/step Wall: 1164.03, 0.0905588/step, 0.186149 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32600 1351.6886 1770.8454 684.6394 16.3374 -8749.0827 -152.3217 0.0000 0.0000 4144.7594 -933.1341 315.3758 223.8424 -829.1773 42666.0232 -744.9741 -503.7219 WRITING COORDINATES TO DCD FILE AT STEP 32600 ENERGY: 32610 1340.2280 1822.7608 676.3986 14.2523 -8739.4212 -180.4872 0.0000 0.0000 4133.0824 -933.1863 314.4873 266.0234 -119.7609 42640.7693 -564.1260 -335.1029 ENERGY: 32620 1389.3901 1806.2362 664.5078 23.6015 -8820.0498 -138.7906 0.0000 0.0000 4135.0844 -940.0205 314.6396 -557.1503 -480.3798 42573.9990 -265.8921 -179.7365 ENERGY: 32630 1394.3770 1779.1321 672.5714 23.2836 -8850.9981 -90.3614 0.0000 0.0000 4131.5781 -940.4174 314.3728 -170.1398 67.8280 42479.7291 -203.0396 -157.8803 ENERGY: 32640 1356.4056 1761.5706 677.1675 23.5960 -8905.6898 -40.9981 0.0000 0.0000 4181.9289 -946.0194 318.2040 1295.5944 1008.8636 42409.9457 830.9741 829.7938 ENERGY: 32650 1377.9687 1801.7499 662.5791 18.2640 -8884.2232 -52.4861 0.0000 0.0000 4129.7822 -946.3654 314.2362 503.7916 -407.0058 42523.4642 151.0147 238.8520 ENERGY: 32660 1383.4124 1763.0801 658.5357 23.2006 -8881.1063 -88.2435 0.0000 0.0000 4182.4254 -958.6957 318.2418 1768.0200 192.5178 42623.7381 -511.3150 -356.6079 ENERGY: 32670 1370.8819 1764.9981 671.7832 25.0546 -8824.0076 -114.3038 0.0000 0.0000 4156.6347 -948.9589 316.2794 1515.4771 -199.9644 42695.6053 79.8286 341.1042 ENERGY: 32680 1398.8049 1784.8284 671.4410 19.9811 -8792.0827 -125.6646 0.0000 0.0000 4093.2087 -949.4833 311.4533 471.9373 -1144.2302 42755.2667 -1507.1637 -1260.2074 ENERGY: 32690 1361.6714 1807.7182 671.3255 22.5269 -8864.0771 -32.5082 0.0000 0.0000 4078.9957 -954.3477 310.3718 2054.1885 1107.8062 42646.7637 -116.2495 136.6768 TIMING: 32700 CPU: 1173.07, 0.0904062/step Wall: 1173.07, 0.0904062/step, 0.183324 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32700 1371.5620 1776.8109 659.2058 24.1287 -8858.8632 -28.0693 0.0000 0.0000 4094.2431 -960.9821 311.5320 759.6284 371.7633 42706.7874 932.3551 1094.1318 WRITING COORDINATES TO DCD FILE AT STEP 32700 ENERGY: 32710 1357.6827 1790.1991 668.1877 24.5766 -8817.2577 -71.1184 0.0000 0.0000 4088.4243 -959.3057 311.0892 -552.0729 -520.2715 42826.2995 -329.8934 -269.6647 ENERGY: 32720 1361.4128 1772.4934 667.9731 22.5076 -8760.2282 -109.4864 0.0000 0.0000 4079.2184 -966.1092 310.3888 407.5237 339.9038 42924.7263 -132.1872 -112.7077 ENERGY: 32730 1366.2346 1768.7664 674.4552 18.1676 -8700.1293 -140.1463 0.0000 0.0000 4047.4690 -965.1828 307.9729 -410.2279 -929.8745 43002.0736 -137.8726 -107.0180 ENERGY: 32740 1383.0291 1742.6470 678.6028 24.1799 -8781.9122 -131.6083 0.0000 0.0000 4105.3478 -979.7138 312.3770 492.8705 -685.9508 42952.6724 -1186.8049 -1084.9444 ENERGY: 32750 1368.3424 1743.8629 661.9541 18.0680 -8769.8849 -126.1874 0.0000 0.0000 4124.0104 -979.8345 313.7970 2176.7440 600.0850 42803.2548 -122.4458 110.2298 ENERGY: 32760 1365.9803 1740.7267 672.0069 23.7814 -8778.5695 -121.4464 0.0000 0.0000 4117.1970 -980.3236 313.2786 2222.4018 557.4771 42741.7646 757.3251 974.3790 ENERGY: 32770 1352.1628 1757.5596 671.6571 19.0149 -8785.1565 -133.8606 0.0000 0.0000 4144.3330 -974.2896 315.3433 810.2668 -365.4288 42808.4339 -409.4459 -153.9094 ENERGY: 32780 1396.3496 1752.5050 681.9315 20.6010 -8814.6204 -112.7328 0.0000 0.0000 4100.1388 -975.8273 311.9806 342.5928 -185.0232 42864.4388 -392.3211 -171.0033 ENERGY: 32790 1429.3849 1788.3028 667.0979 19.0977 -8807.1090 -106.2723 0.0000 0.0000 4040.5305 -968.9676 307.4450 -1120.5857 -1058.2389 42861.1243 -805.4763 -737.7292 TIMING: 32800 CPU: 1182.17, 0.0910266/step Wall: 1182.17, 0.0910266/step, 0.182053 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32800 1387.6688 1795.6312 647.8013 19.4638 -8840.1115 -56.5946 0.0000 0.0000 4080.2105 -965.9305 310.4643 1411.5959 1491.6595 42751.7940 430.4891 442.8343 WRITING COORDINATES TO DCD FILE AT STEP 32800 ENERGY: 32810 1335.6844 1832.1052 658.9709 19.7800 -8849.9449 -43.6630 0.0000 0.0000 4070.4166 -976.6507 309.7190 869.3458 474.0812 42841.8567 1089.1881 1114.2734 ENERGY: 32820 1388.3855 1809.8493 655.2247 15.6228 -8807.8870 -88.5409 0.0000 0.0000 4062.8258 -964.5198 309.1414 -608.7694 -1578.7480 43033.1291 -1059.3570 -987.0960 ENERGY: 32830 1418.8100 1807.3905 653.1633 20.6600 -8777.1541 -100.2355 0.0000 0.0000 4013.7499 -963.6160 305.4072 2557.2425 1039.4060 42991.7294 -292.1033 -134.1419 ENERGY: 32840 1391.6100 1731.1220 655.8775 21.4201 -8751.0099 -136.5686 0.0000 0.0000 4114.1503 -973.3986 313.0467 1182.4151 -722.0977 43128.1140 553.7025 741.0967 ENERGY: 32850 1334.8488 1784.5956 656.0901 23.6478 -8709.5666 -135.9341 0.0000 0.0000 4073.5138 -972.8047 309.9547 291.5789 -1792.1241 43214.2861 -2006.2281 -1780.8443 ENERGY: 32860 1343.7647 1795.5520 654.5783 19.3826 -8820.7768 -77.5517 0.0000 0.0000 4113.1554 -971.8955 312.9710 2652.4557 745.5676 43056.8676 -203.0382 3.3822 ENERGY: 32870 1371.8413 1781.9589 664.3254 21.3666 -8852.9851 -57.0139 0.0000 0.0000 4104.0095 -966.4972 312.2751 1488.4580 -57.6848 43013.3112 147.6288 363.7769 ENERGY: 32880 1362.0994 1767.9500 673.0579 24.7657 -8807.1755 -38.8917 0.0000 0.0000 4051.9108 -966.2833 308.3109 1764.3955 396.9376 42936.2986 -100.9130 19.7333 ENERGY: 32890 1339.5534 1797.2381 645.1853 25.2606 -8827.5626 -56.5096 0.0000 0.0000 4114.9348 -961.9000 313.1064 1904.6280 883.1085 42943.2140 698.9560 845.9208 TIMING: 32900 CPU: 1191.34, 0.0916681/step Wall: 1191.34, 0.0916681/step, 0.18079 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32900 1351.6420 1810.4927 650.5227 20.5554 -8797.6878 -88.1369 0.0000 0.0000 4095.4468 -957.1651 311.6236 -598.4160 -1535.6057 43069.7706 -630.5370 -516.9671 WRITING COORDINATES TO DCD FILE AT STEP 32900 ENERGY: 32910 1343.2928 1743.4520 654.9198 22.1946 -8808.0543 -59.3284 0.0000 0.0000 4146.7463 -956.7772 315.5270 1146.0995 307.7662 42981.8573 -823.0864 -777.4635 ENERGY: 32920 1343.9444 1791.0529 660.6812 23.7784 -8797.2955 -64.5593 0.0000 0.0000 4084.0768 -958.3211 310.7584 2335.4603 1173.8347 42927.9776 1139.8727 1291.9061 ENERGY: 32930 1355.0446 1808.9813 652.0175 22.5181 -8801.4738 -95.5055 0.0000 0.0000 4103.7695 -954.6483 312.2569 523.2465 -922.3184 43047.5776 -71.6148 39.0078 ENERGY: 32940 1362.7310 1803.2354 653.7248 21.3804 -8762.4317 -94.3374 0.0000 0.0000 4061.1121 -954.5854 309.0110 1635.0617 317.8210 43047.7715 -1174.0527 -927.2758 ENERGY: 32950 1380.6155 1768.4674 655.3184 19.0734 -8780.7953 -129.2593 0.0000 0.0000 4121.0693 -965.5104 313.5732 1825.9936 758.9123 43015.5800 950.6637 1116.4833 ENERGY: 32960 1353.2380 1786.8756 642.9221 22.3009 -8742.1507 -114.9479 0.0000 0.0000 4083.4369 -968.3252 310.7097 -238.0451 -1023.1119 43075.8931 -951.8240 -807.6128 ENERGY: 32970 1316.2755 1847.0371 649.1776 20.3031 -8814.4494 -87.1106 0.0000 0.0000 4099.7357 -969.0309 311.9499 2205.2637 1520.4514 42998.0582 405.2103 519.8893 ENERGY: 32980 1357.3547 1767.9614 642.8040 24.1195 -8779.8852 -118.4073 0.0000 0.0000 4135.6252 -970.4277 314.6808 241.7073 -276.3559 43127.3565 747.7517 855.5104 ENERGY: 32990 1369.4609 1798.1461 660.0979 21.7520 -8709.3688 -161.7241 0.0000 0.0000 4057.1183 -964.5177 308.7072 -157.1805 -961.5123 43174.8500 -1026.0549 -933.6170 TIMING: 33000 CPU: 1200.52, 0.0917771/step Wall: 1200.52, 0.0917771/step, 0.178455 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33000 1408.4653 1792.1902 676.3056 22.5106 -8717.1251 -159.4991 0.0000 0.0000 4022.0766 -955.0758 306.0408 1436.1022 450.8507 43094.0469 -205.6431 -93.7663 WRITING COORDINATES TO DCD FILE AT STEP 33000 ENERGY: 33010 1375.5375 1818.1885 663.0892 27.9261 -8761.5493 -149.5016 0.0000 0.0000 4071.6870 -954.6225 309.8157 465.6709 -687.7525 43066.6100 -291.5259 -58.3327 ENERGY: 33020 1344.7041 1810.3518 659.2711 22.8635 -8801.8488 -91.6174 0.0000 0.0000 4102.2160 -954.0597 312.1387 1661.7980 356.5310 42892.5134 -488.7430 -344.9735 ENERGY: 33030 1338.6561 1833.8936 653.2249 22.9349 -8835.4755 -81.0016 0.0000 0.0000 4108.4761 -959.2915 312.6150 1357.7711 214.9086 42781.1236 240.6557 492.3963 ENERGY: 33040 1366.9832 1787.7326 654.3175 21.5612 -8786.4300 -80.1647 0.0000 0.0000 4074.6708 -961.3295 310.0427 1451.6019 439.5471 42722.3932 248.7178 410.5405 ENERGY: 33050 1395.5604 1809.4834 662.9329 26.3991 -8814.3992 -122.0277 0.0000 0.0000 4080.4884 -961.5626 310.4854 452.2460 24.2210 42762.0690 8.4286 179.0795 ENERGY: 33060 1381.1159 1778.0394 653.4071 20.1336 -8759.5215 -165.8744 0.0000 0.0000 4128.2721 -964.4277 314.1213 33.1098 -204.2469 42843.9324 -1.6170 155.3208 ENERGY: 33070 1369.0797 1809.8691 649.1804 20.5251 -8763.6322 -178.9983 0.0000 0.0000 4126.7755 -967.2006 314.0074 -1780.7330 -1930.9444 42847.7842 -1302.4255 -1267.0549 ENERGY: 33080 1306.4113 1798.2815 657.1078 14.4235 -8816.0953 -69.4350 0.0000 0.0000 4136.8377 -972.4686 314.7730 2389.4753 1990.9017 42567.9076 -92.8332 38.8145 ENERGY: 33090 1375.3009 1833.8181 655.7663 20.6275 -8860.0206 -56.7753 0.0000 0.0000 4066.2738 -965.0093 309.4038 1189.4603 598.3008 42545.1752 1318.6039 1438.4107 TIMING: 33100 CPU: 1209.72, 0.0919723/step Wall: 1209.72, 0.0919723/step, 0.17628 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33100 1389.2330 1750.6692 649.4831 21.8119 -8824.5441 -47.6419 0.0000 0.0000 4095.2547 -965.7340 311.6090 337.2468 -450.4676 42616.6654 -591.2047 -446.6771 WRITING COORDINATES TO DCD FILE AT STEP 33100 ENERGY: 33110 1335.5321 1768.8417 641.8486 18.2187 -8852.3502 -56.5661 0.0000 0.0000 4172.3389 -972.1364 317.4743 1927.6388 829.3446 42621.6056 10.9046 143.5057 ENERGY: 33120 1330.0100 1813.3053 635.7714 23.3508 -8825.2476 -95.2138 0.0000 0.0000 4146.7380 -971.2860 315.5263 1153.6484 -138.3115 42762.9859 407.8634 577.3629 ENERGY: 33130 1345.0053 1813.3793 634.7128 16.5490 -8773.0399 -126.0140 0.0000 0.0000 4128.8329 -960.5746 314.1639 390.1990 -829.7471 42869.9857 -1033.3286 -834.0390 ENERGY: 33140 1372.0874 1786.7224 646.0182 28.5403 -8799.1027 -116.9059 0.0000 0.0000 4115.6874 -966.9529 313.1637 1648.8837 525.1410 42860.8772 -47.6520 77.1414 ENERGY: 33150 1386.6144 1787.9302 644.8563 19.0205 -8781.9542 -108.0547 0.0000 0.0000 4084.6767 -966.9108 310.8041 1293.0774 147.4907 42884.4588 108.5448 260.6562 ENERGY: 33160 1374.2674 1814.6345 637.3440 28.2706 -8799.6798 -119.8250 0.0000 0.0000 4094.0697 -970.9186 311.5188 712.8919 -642.6069 42913.2973 -296.7672 -157.0060 ENERGY: 33170 1366.5109 1779.6390 641.9861 19.7618 -8823.7494 -89.5275 0.0000 0.0000 4131.2618 -974.1173 314.3488 1001.7902 -188.7521 42853.5569 -809.7390 -652.7789 ENERGY: 33180 1364.3665 1722.1388 655.7768 20.2871 -8849.8066 -56.5349 0.0000 0.0000 4163.9047 -979.8675 316.8326 2191.3667 770.9243 42762.6644 686.2377 803.7996 ENERGY: 33190 1380.5932 1792.7853 641.8622 21.8352 -8867.2794 -64.7371 0.0000 0.0000 4119.1267 -975.8138 313.4254 2175.8463 541.2533 42805.7926 220.5541 334.0173 TIMING: 33200 CPU: 1218.87, 0.0915627/step Wall: 1218.87, 0.0915627/step, 0.172952 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33200 1367.2096 1820.7416 639.9936 20.1012 -8869.2218 -87.6478 0.0000 0.0000 4127.3437 -981.4798 314.0506 1744.9342 -114.6425 42925.0752 183.8778 409.2545 WRITING COORDINATES TO DCD FILE AT STEP 33200 ENERGY: 33210 1383.6297 1801.5617 654.0260 26.5982 -8842.4520 -109.4559 0.0000 0.0000 4093.1045 -992.9877 311.4454 1247.5302 -454.9929 43004.6731 -648.7122 -464.9181 ENERGY: 33220 1365.2876 1753.2579 647.3957 23.3761 -8782.7983 -102.9556 0.0000 0.0000 4098.3450 -998.0916 311.8441 1248.2650 -93.6234 43002.8497 -537.9470 -346.3857 ENERGY: 33230 1352.2917 1817.2106 650.2891 22.6637 -8768.0192 -89.3940 0.0000 0.0000 4015.2159 -999.7420 305.5188 1377.0443 380.0334 42950.0175 -16.5888 121.0694 ENERGY: 33240 1375.7482 1806.5406 641.3664 23.4258 -8854.3526 -74.7915 0.0000 0.0000 4079.7122 -1002.3508 310.4263 3.6143 -733.7200 42949.3055 -329.4435 -240.4016 ENERGY: 33250 1349.6441 1828.0680 658.1459 22.4064 -8857.1774 -36.9038 0.0000 0.0000 4040.8214 -994.9955 307.4671 1915.8906 1069.7239 42895.6812 49.4046 164.6657 ENERGY: 33260 1351.1189 1781.2425 651.2614 22.3086 -8807.5271 -65.4843 0.0000 0.0000 4066.0083 -1001.0717 309.3836 1235.0755 76.1919 42998.1573 753.3635 802.5081 ENERGY: 33270 1381.4293 1787.2238 653.0996 22.7557 -8848.8596 -91.7132 0.0000 0.0000 4099.1255 -996.9389 311.9035 1147.3320 -320.4250 43142.9251 -455.2652 -315.5324 ENERGY: 33280 1399.8225 1767.1649 653.3071 21.5473 -8790.1293 -101.8321 0.0000 0.0000 4062.4895 -987.6301 309.1159 1621.2560 -212.7049 43276.5205 -471.1162 -332.8101 ENERGY: 33290 1374.4272 1751.7580 653.2512 23.5769 -8782.7905 -92.2452 0.0000 0.0000 4082.6357 -989.3867 310.6488 1339.3458 -404.1148 43326.9937 -380.5078 -209.9219 TIMING: 33300 CPU: 1228.04, 0.091724/step Wall: 1228.04, 0.091724/step, 0.170708 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33300 1366.8504 1745.6710 670.7262 23.4355 -8767.4855 -76.6724 0.0000 0.0000 4052.7612 -984.7136 308.3756 1378.0142 -511.9201 43256.8176 -1015.3348 -876.7979 WRITING COORDINATES TO DCD FILE AT STEP 33300 ENERGY: 33310 1372.5978 1760.5223 667.3377 19.1461 -8841.3405 -26.0173 0.0000 0.0000 4056.7269 -991.0270 308.6774 2688.1088 875.8155 43098.2011 281.6692 445.5941 ENERGY: 33320 1397.2452 1817.2995 656.0625 19.1599 -8899.7736 -18.0594 0.0000 0.0000 4032.3379 -995.7281 306.8216 2328.4815 696.9096 43048.4975 671.4296 932.2063 ENERGY: 33330 1399.3575 1789.6812 654.9417 21.6050 -8866.6126 -49.5624 0.0000 0.0000 4052.8679 -997.7216 308.3837 1015.6246 -114.5251 43141.4545 201.6404 322.7073 ENERGY: 33340 1368.4527 1759.5635 660.4753 22.6024 -8828.6506 -52.0116 0.0000 0.0000 4075.0409 -994.5275 310.0709 183.9968 -741.6285 43226.7342 -914.6402 -807.8550 ENERGY: 33350 1379.0860 1792.9705 659.0339 23.1643 -8881.5197 -60.2189 0.0000 0.0000 4090.5036 -996.9803 311.2475 1217.3801 126.3543 43195.8264 -170.8156 -87.0852 ENERGY: 33360 1413.4485 1756.8981 645.5503 23.8092 -8805.5809 -70.6309 0.0000 0.0000 4048.0695 -988.4362 308.0186 1237.1177 124.8299 43173.7534 -35.4500 88.5755 ENERGY: 33370 1391.6952 1746.8391 648.3204 22.7680 -8785.2360 -86.3983 0.0000 0.0000 4086.3646 -975.6470 310.9325 1186.7660 -49.8046 43191.9623 -90.4541 58.0168 ENERGY: 33380 1375.5250 1810.2212 653.3620 23.1809 -8798.7926 -81.2906 0.0000 0.0000 4038.5957 -979.1983 307.2978 1491.9181 196.5223 43170.8793 -381.5512 -280.7370 ENERGY: 33390 1352.0048 1773.2199 671.2778 23.0247 -8811.1843 -92.6294 0.0000 0.0000 4105.8032 -978.4834 312.4116 1289.9453 -49.8610 43136.3431 -20.2071 191.6717 TIMING: 33400 CPU: 1237.13, 0.0909024/step Wall: 1237.13, 0.0909024/step, 0.166654 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33400 1349.8342 1781.2697 660.8359 23.9377 -8794.7565 -93.1815 0.0000 0.0000 4088.3764 -983.6840 311.0856 1797.7241 535.9204 43090.6119 -38.5151 102.9366 WRITING COORDINATES TO DCD FILE AT STEP 33400 ENERGY: 33410 1359.3667 1780.9704 649.6607 22.7111 -8761.9739 -86.4157 0.0000 0.0000 4049.0384 -986.6424 308.0924 793.1917 -1.2231 43087.0045 196.3831 353.3895 ENERGY: 33420 1360.9264 1782.5998 671.6950 27.2169 -8810.2732 -89.5077 0.0000 0.0000 4051.9822 -1005.3605 308.3164 1111.5141 200.7208 43064.0240 -82.1139 -34.5572 ENERGY: 33430 1347.2627 1743.8111 659.5252 25.6999 -8804.3496 -93.2698 0.0000 0.0000 4121.0773 -1000.2432 313.5738 365.9669 -790.9514 43058.6440 -169.2676 -99.0901 ENERGY: 33440 1347.2732 1775.2156 655.8209 24.4792 -8813.7829 -76.1748 0.0000 0.0000 4080.8835 -1006.2853 310.5155 2351.2881 643.5458 42947.4659 -547.9856 -394.8745 ENERGY: 33450 1331.6797 1747.7290 651.9079 23.2634 -8822.0716 -63.9984 0.0000 0.0000 4125.0286 -1006.4614 313.8745 3164.7078 1140.5056 42938.9621 1038.7974 1169.6894 ENERGY: 33460 1352.4220 1777.1967 659.5386 23.2539 -8797.1714 -120.3307 0.0000 0.0000 4089.2920 -1015.7989 311.1553 1540.1017 -705.8279 43111.6194 -311.9530 -53.9471 ENERGY: 33470 1353.4290 1805.2050 656.6014 25.8066 -8812.5692 -105.2993 0.0000 0.0000 4067.7655 -1009.0611 309.5173 1587.4428 -273.2605 43150.4044 -804.9941 -568.6126 ENERGY: 33480 1354.4891 1745.5234 659.4965 24.9571 -8819.5758 -78.3309 0.0000 0.0000 4122.9422 -990.4984 313.7157 1767.6001 683.1338 43142.0907 258.4982 481.0989 ENERGY: 33490 1356.0024 1732.6970 662.7389 22.7206 -8785.8959 -91.1680 0.0000 0.0000 4111.4573 -991.4477 312.8418 986.3687 387.4409 43201.6492 317.6533 388.5504 TIMING: 33500 CPU: 1246.28, 0.0914089/step Wall: 1246.28, 0.0914089/step, 0.165044 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33500 1375.1881 1720.8427 660.2924 15.4484 -8774.5471 -98.2340 0.0000 0.0000 4109.9814 -991.0281 312.7295 -44.7674 -600.0697 43331.4826 -33.8951 -8.0326 WRITING COORDINATES TO DCD FILE AT STEP 33500 ENERGY: 33510 1357.0364 1831.6353 662.2396 31.5420 -8739.2758 -131.4683 0.0000 0.0000 3993.0258 -995.2650 303.8303 356.0952 -647.4698 43371.0616 -817.2729 -722.5624 ENERGY: 33520 1355.9596 1778.8068 649.7897 23.2830 -8728.2331 -119.5786 0.0000 0.0000 4037.4681 -1002.5046 307.2120 1767.1364 338.0167 43336.5775 -251.8382 -146.8661 ENERGY: 33530 1337.1731 1762.9323 674.9253 26.5502 -8780.0237 -98.6119 0.0000 0.0000 4070.0042 -1007.0506 309.6877 1867.1917 159.8380 43313.0509 41.7739 241.8754 ENERGY: 33540 1331.6003 1765.4088 673.4185 20.3734 -8794.7646 -85.8448 0.0000 0.0000 4076.4257 -1013.3829 310.1763 1635.3323 -184.2753 43299.6508 -275.0720 -76.2090 ENERGY: 33550 1372.3830 1802.6316 659.8480 19.7420 -8771.2935 -81.1581 0.0000 0.0000 3990.0847 -1007.7623 303.6066 1507.7113 75.1697 43307.9465 -270.5237 -24.4393 ENERGY: 33560 1374.3334 1741.7927 656.8669 26.7896 -8780.2900 -96.0282 0.0000 0.0000 4077.7043 -998.8314 310.2736 591.4247 -251.8817 43280.4221 -346.3423 -175.9264 ENERGY: 33570 1382.6361 1766.3352 654.3079 19.2074 -8882.3355 -43.0325 0.0000 0.0000 4102.1230 -1000.7584 312.1316 577.6763 36.8946 43193.1778 -125.5041 -38.3155 ENERGY: 33580 1340.4808 1796.7387 673.0094 21.8982 -8912.3390 -12.9123 0.0000 0.0000 4087.2565 -1005.8678 311.0004 881.0430 354.0911 43085.6053 -94.2772 26.0895 ENERGY: 33590 1345.8148 1780.9004 670.2882 21.6999 -8916.9928 -13.3912 0.0000 0.0000 4116.4310 -995.2496 313.2203 1621.8949 1246.7672 43074.1894 864.6719 960.7155 WRITING COORDINATES TO DCD FILE AT STEP 33600 TIMING: 33600 CPU: 1255.4, 0.0912921/step Wall: 1255.4, 0.0912921/step, 0.162297 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33600 1384.3834 1701.3535 657.5133 19.5727 -8839.0361 -54.2390 0.0000 0.0000 4141.8241 -988.6283 315.1524 -193.9312 -798.2464 43260.6359 50.1990 94.3927 ENERGY: 33610 1407.0169 1792.7013 659.5812 22.8670 -8864.5202 -34.0194 0.0000 0.0000 4029.7777 -986.5956 306.6268 589.1244 -779.9973 43308.6438 -1000.8202 -917.7838 ENERGY: 33620 1376.5364 1784.8933 659.8600 19.0191 -8922.0531 11.7568 0.0000 0.0000 4080.9931 -988.9945 310.5238 2395.3164 433.5081 43219.0417 -360.4666 -134.2811 ENERGY: 33630 1359.1972 1768.6961 668.2956 20.8622 -8905.8782 -11.2581 0.0000 0.0000 4117.0868 -982.9984 313.2702 2201.3126 441.0717 43194.6521 235.6439 549.6785 ENERGY: 33640 1402.0524 1757.0347 653.5429 23.2900 -8891.0615 -26.5739 0.0000 0.0000 4111.5957 -970.1198 312.8524 1290.6343 209.4246 43251.2800 -144.0145 73.6514 ENERGY: 33650 1390.5437 1756.9657 652.6458 21.2796 -8851.3208 -66.1276 0.0000 0.0000 4122.1437 -973.8700 313.6550 1310.6451 783.3581 43329.0420 460.9458 617.5095 ENERGY: 33660 1370.1383 1854.4672 652.9910 21.0276 -8859.5244 -74.4960 0.0000 0.0000 4058.2480 -977.1483 308.7931 173.3139 -185.4441 43532.7922 57.2415 149.8011 ENERGY: 33670 1354.0053 1817.7193 648.6540 23.4692 -8863.0856 -55.3809 0.0000 0.0000 4101.2892 -973.3296 312.0681 -744.2020 -897.5635 43667.9734 -783.6408 -655.0037 ENERGY: 33680 1369.6398 1774.9905 659.9669 18.3592 -8829.1777 -32.7655 0.0000 0.0000 4070.9014 -968.0854 309.7559 654.7214 450.5364 43675.9911 -477.4846 -434.4861 ENERGY: 33690 1387.1046 1772.2963 655.5374 31.2982 -8810.2536 -27.9611 0.0000 0.0000 4024.5351 -967.4431 306.2279 1215.6946 654.1954 43695.0634 848.3138 900.9684 WRITING COORDINATES TO DCD FILE AT STEP 33700 TIMING: 33700 CPU: 1264.39, 0.089885/step Wall: 1264.39, 0.089885/step, 0.157299 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33700 1391.6626 1808.3321 659.7661 23.5929 -8805.5629 -83.0964 0.0000 0.0000 4044.5080 -960.7977 307.7476 655.7507 -373.0993 43806.4868 -402.1021 -265.4939 ENERGY: 33710 1381.8669 1750.0019 663.4961 20.7283 -8747.8985 -78.8269 0.0000 0.0000 4045.4217 -965.2105 307.8172 1751.3149 541.5852 43857.6369 130.1503 274.2983 ENERGY: 33720 1348.6304 1735.6125 656.1041 18.8014 -8648.5681 -114.5918 0.0000 0.0000 4028.7347 -975.2769 306.5474 1147.3274 -202.2182 44021.2644 187.8913 353.0759 ENERGY: 33730 1368.2372 1764.8208 636.8151 21.0771 -8716.6419 -134.3460 0.0000 0.0000 4084.8620 -975.1759 310.8182 541.3231 -945.5970 44107.5153 -874.2017 -695.7158 ENERGY: 33740 1368.6465 1782.5557 644.5297 24.8020 -8728.2534 -101.5272 0.0000 0.0000 4039.7033 -969.5434 307.3820 982.4626 -204.9227 44057.9907 -790.1029 -540.7121 ENERGY: 33750 1379.4110 1778.0431 648.3833 22.8832 -8776.7391 -86.1917 0.0000 0.0000 4069.4473 -964.7630 309.6453 2.1536 -762.0549 43987.0815 -599.6574 -428.5629 ENERGY: 33760 1360.3864 1755.4875 635.7207 23.0006 -8788.5524 -3.5961 0.0000 0.0000 4055.8739 -961.6793 308.6125 1276.1895 861.2983 43797.5885 -82.4856 -0.1832 ENERGY: 33770 1352.7991 1786.8160 660.1749 24.0194 -8822.3045 -10.8851 0.0000 0.0000 4048.9603 -960.4200 308.0864 1133.6450 474.0767 43785.5144 637.2993 712.2697 ENERGY: 33780 1369.7716 1813.1398 646.8047 23.4336 -8766.4957 -47.0308 0.0000 0.0000 4008.0072 -952.3696 304.9703 -37.8321 -777.5495 43847.4998 -320.6265 -237.0819 ENERGY: 33790 1384.1033 1721.2869 656.3181 26.2296 -8789.4146 -38.4322 0.0000 0.0000 4078.1397 -961.7691 310.3067 735.1490 -162.3885 43799.0038 -582.5898 -467.2582 TIMING: 33800 CPU: 1273.51, 0.0911588/step Wall: 1273.51, 0.0911588/step, 0.156996 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33800 1390.0892 1765.7284 653.9622 26.2336 -8770.3788 -26.3643 0.0000 0.0000 3992.8137 -967.9161 303.8142 1674.6879 399.7193 43715.8865 201.0247 290.5305 WRITING COORDINATES TO DCD FILE AT STEP 33800 ENERGY: 33810 1335.1101 1801.0720 651.3553 24.9167 -8797.1079 -41.8778 0.0000 0.0000 4066.0612 -960.4705 309.3876 1360.5900 -349.3008 43726.8413 -255.3857 -81.7794 ENERGY: 33820 1338.6473 1807.0563 652.0510 18.8637 -8794.1590 -44.6582 0.0000 0.0000 4056.5174 -965.6814 308.6614 1434.0516 -357.9498 43697.7422 -725.3675 -491.3472 ENERGY: 33830 1354.3612 1723.3825 650.1535 19.6711 -8790.6147 -42.5356 0.0000 0.0000 4122.0913 -963.4907 313.6510 1230.4199 -117.7979 43626.0089 -529.8782 -304.6264 ENERGY: 33840 1342.9226 1772.7233 654.5786 25.2884 -8824.0444 -12.9189 0.0000 0.0000 4099.2319 -942.2185 311.9116 1603.4000 577.8374 43503.6806 209.4717 340.4562 ENERGY: 33850 1374.7329 1790.7408 656.0986 25.6122 -8871.1058 -22.6592 0.0000 0.0000 4108.6348 -937.9457 312.6271 539.6746 -282.4874 43492.2396 42.1679 163.5571 ENERGY: 33860 1393.0609 1781.3389 670.3335 26.1409 -8859.0661 -18.0100 0.0000 0.0000 4066.5722 -939.6298 309.4265 398.6126 -369.5185 43455.3762 -435.2460 -328.3310 ENERGY: 33870 1371.4945 1789.3777 657.8683 22.0373 -8879.0544 -16.3844 0.0000 0.0000 4108.7837 -945.8774 312.6384 881.9155 29.3426 43368.2443 -40.5073 56.2968 ENERGY: 33880 1353.1287 1787.8101 664.1354 22.0525 -8857.9215 2.3249 0.0000 0.0000 4077.4390 -951.0309 310.2534 1257.3122 132.7856 43249.0877 31.5275 132.3335 ENERGY: 33890 1360.6575 1814.1572 648.2448 22.1409 -8950.1452 -6.9476 0.0000 0.0000 4155.9787 -955.9137 316.2295 1742.3943 228.3721 43189.3896 10.0616 170.5336 TIMING: 33900 CPU: 1282.72, 0.0921268/step Wall: 1282.72, 0.0921268/step, 0.156104 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33900 1388.5029 1800.7291 647.8857 26.7567 -8906.1918 -19.3087 0.0000 0.0000 4115.8227 -945.8034 313.1740 1797.3791 119.5845 43148.5561 176.1957 383.1418 WRITING COORDINATES TO DCD FILE AT STEP 33900 ENERGY: 33910 1374.5072 1786.8547 651.8402 26.6771 -8852.8440 -32.3506 0.0000 0.0000 4107.1083 -938.2071 312.5109 1388.1803 -188.4287 43147.5333 -633.1331 -405.4803 ENERGY: 33920 1360.4204 1795.8810 637.8575 23.4927 -8893.0094 -24.1876 0.0000 0.0000 4156.4025 -943.1429 316.2617 2150.1120 779.5295 43136.4783 309.5522 484.7199 ENERGY: 33930 1375.5845 1816.4603 639.0679 23.6270 -8892.8708 -42.7160 0.0000 0.0000 4146.9909 -933.8561 315.5456 274.1318 -588.5174 43227.0999 -241.3087 -14.2128 ENERGY: 33940 1405.4198 1804.4344 644.5721 24.0401 -8848.1238 -51.9561 0.0000 0.0000 4098.8384 -922.7752 311.8817 17.9429 -249.1563 43271.0785 -612.9541 -493.8648 ENERGY: 33950 1404.0373 1773.8184 645.0657 23.1600 -8863.4156 -45.6685 0.0000 0.0000 4136.3176 -926.6852 314.7335 -203.7046 -13.0508 43248.3567 -30.1387 27.2522 ENERGY: 33960 1429.1553 1810.2402 655.2844 28.1635 -8920.8989 -36.9534 0.0000 0.0000 4107.7371 -927.2718 312.5588 -64.7946 -194.0449 43241.2597 -76.8138 -51.4769 ENERGY: 33970 1380.8046 1801.5310 653.4473 18.3300 -8882.6287 -45.3012 0.0000 0.0000 4139.6335 -934.1836 314.9858 1090.1715 328.9145 43246.5476 35.1959 100.3372 ENERGY: 33980 1396.1002 1805.1443 648.3245 29.1201 -8863.3775 -61.2441 0.0000 0.0000 4106.1774 -939.7552 312.4401 1521.2106 137.9496 43301.8238 120.9776 321.0881 ENERGY: 33990 1391.8203 1763.4898 658.4907 21.6995 -8877.0657 -69.1578 0.0000 0.0000 4157.7233 -952.9999 316.3622 1000.6957 -725.1695 43345.0495 -500.3017 -282.8515 WRITING COORDINATES TO DCD FILE AT STEP 34000 TIMING: 34000 CPU: 1291.86, 0.0913638/step Wall: 1291.86, 0.0913638/step, 0.152273 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34000 1355.8464 1787.3710 658.5623 22.7103 -8867.1484 -17.0918 0.0000 0.0000 4105.5924 -954.1577 312.3956 1959.6886 372.9231 43242.5528 -783.0087 -503.9305 ENERGY: 34010 1374.6666 1844.1172 648.8186 28.5440 -8929.3378 -7.2390 0.0000 0.0000 4086.7119 -953.7185 310.9589 1699.2576 649.4661 43188.0314 444.1239 721.6677 ENERGY: 34020 1387.4035 1786.9454 652.3178 19.4369 -8876.4707 -39.2675 0.0000 0.0000 4119.7616 -949.8730 313.4737 -253.5176 -272.8594 43252.6812 -97.2696 65.8807 ENERGY: 34030 1388.6559 1787.2651 651.4947 23.7957 -8831.3311 -71.2192 0.0000 0.0000 4094.1317 -957.2072 311.5235 -168.7680 189.1562 43290.5373 11.8432 34.4697 ENERGY: 34040 1394.6972 1814.0353 654.9080 19.3539 -8860.2324 -75.2482 0.0000 0.0000 4084.9103 -967.5760 310.8219 -908.2859 -666.9588 43410.2424 -74.6598 -92.9200 ENERGY: 34050 1390.8573 1784.0875 662.2926 25.7467 -8891.9974 -49.5222 0.0000 0.0000 4122.3066 -956.2289 313.6674 49.3311 -290.0666 43440.4674 -632.3882 -561.1740 ENERGY: 34060 1379.9462 1775.6199 674.5053 20.3955 -8862.3763 -59.2933 0.0000 0.0000 4117.4635 -953.7392 313.2988 1511.4651 535.8661 43428.4727 218.9012 303.1370 ENERGY: 34070 1378.0885 1771.3097 672.9022 21.1278 -8868.9637 -51.3927 0.0000 0.0000 4105.3871 -971.5410 312.3799 978.1532 -735.0464 43464.5190 -473.3635 -298.3132 ENERGY: 34080 1361.6783 1800.3210 653.4322 22.0163 -8898.0572 -13.2687 0.0000 0.0000 4108.4072 -965.4709 312.6097 2761.6513 637.9598 43404.9269 -483.7068 -214.7183 ENERGY: 34090 1363.4789 1773.3974 671.2859 28.3306 -8874.0664 -7.8110 0.0000 0.0000 4077.6880 -967.6967 310.2723 2419.0971 615.1519 43394.7396 340.4519 638.3255 TIMING: 34100 CPU: 1301.05, 0.0919586/step Wall: 1301.05, 0.0919586/step, 0.15071 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34100 1377.8216 1787.4965 667.4977 23.6652 -8865.8105 -30.6456 0.0000 0.0000 4075.9356 -964.0395 310.1390 434.1311 -637.1860 43473.4565 -393.1871 -154.5103 WRITING COORDINATES TO DCD FILE AT STEP 34100 ENERGY: 34110 1385.9533 1727.0372 654.6398 22.1652 -8891.8028 -25.5285 0.0000 0.0000 4169.1313 -958.4046 317.2303 375.4972 -43.3734 43465.6486 -592.1103 -476.4792 ENERGY: 34120 1343.9677 1764.9852 644.7956 29.6406 -8907.2552 -36.5066 0.0000 0.0000 4194.7487 -965.6240 319.1795 910.1124 697.1154 43450.9879 706.0156 752.0483 ENERGY: 34130 1371.7149 1751.1487 654.2034 28.2729 -8922.8687 -32.3288 0.0000 0.0000 4177.0839 -972.7737 317.8354 192.9105 -414.7240 43515.1999 85.1975 65.5495 ENERGY: 34140 1356.8914 1787.9152 649.7468 26.1182 -8873.2695 -30.4938 0.0000 0.0000 4106.8375 -976.2541 312.4903 1317.4573 -156.1478 43571.3578 -391.3085 -335.8972 ENERGY: 34150 1369.3641 1761.7003 652.5119 28.3331 -8821.2835 -65.8840 0.0000 0.0000 4106.5156 -968.7425 312.4658 2971.1688 529.2706 43612.1509 75.6341 255.3129 ENERGY: 34160 1334.7946 1803.3590 650.3395 22.2236 -8781.4939 -114.5910 0.0000 0.0000 4114.7579 -970.6103 313.0930 2155.9198 -471.7863 43773.1048 -290.1271 36.9643 ENERGY: 34170 1317.5107 1751.3585 655.4436 24.0407 -8765.7225 -114.6849 0.0000 0.0000 4156.5945 -975.4593 316.2763 1213.8180 -845.2933 43829.2875 -1198.2932 -901.9027 ENERGY: 34180 1343.6669 1772.4675 673.2626 24.0654 -8802.8719 -81.9219 0.0000 0.0000 4092.8626 -978.4687 311.4270 1366.0792 293.2879 43701.2056 -472.5059 -231.2560 ENERGY: 34190 1368.8893 1743.1789 664.0171 20.3878 -8838.8241 -45.0879 0.0000 0.0000 4099.2261 -988.2128 311.9112 768.4285 507.8634 43615.9371 298.9069 392.9239 WRITING COORDINATES TO DCD FILE AT STEP 34200 TIMING: 34200 CPU: 1310.26, 0.0920205/step Wall: 1310.26, 0.0920205/step, 0.148255 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34200 1356.1518 1794.3113 672.1850 25.1604 -8889.4912 -9.0152 0.0000 0.0000 4054.9926 -995.7053 308.5454 -472.3094 -405.5391 43584.4262 135.0026 160.8889 ENERGY: 34210 1356.1122 1746.0599 657.5564 19.9924 -8874.5533 12.7426 0.0000 0.0000 4092.3861 -989.7037 311.3907 485.1352 287.2221 43554.3403 -258.1798 -255.4624 ENERGY: 34220 1367.7769 1752.7567 668.8288 23.7814 -8908.6326 27.1828 0.0000 0.0000 4090.7269 -977.5790 311.2644 1411.3595 687.6626 43562.1605 721.2128 746.4193 ENERGY: 34230 1404.9380 1806.1812 665.2054 22.7237 -8873.9436 -30.2583 0.0000 0.0000 4023.6179 -981.5358 306.1581 1587.6121 38.9832 43679.5127 122.9196 243.6024 ENERGY: 34240 1394.0516 1786.8107 667.2789 21.0552 -8889.1463 -48.6174 0.0000 0.0000 4085.7831 -982.7843 310.8883 1480.9000 -538.9957 43822.9519 -608.9502 -391.6471 ENERGY: 34250 1384.9441 1778.3746 653.6429 21.6203 -8866.8016 -70.9663 0.0000 0.0000 4106.0065 -993.1796 312.4271 1193.2230 -686.3895 43819.3115 -1001.5169 -706.9456 ENERGY: 34260 1326.3589 1785.2117 666.3344 26.1350 -8872.2882 -35.2312 0.0000 0.0000 4100.1939 -1003.2855 311.9848 1860.9220 468.1477 43651.4384 -353.4640 -166.1991 ENERGY: 34270 1378.8064 1771.8623 677.0381 22.6131 -8893.1558 -34.9909 0.0000 0.0000 4072.8734 -1004.9535 309.9060 1537.5341 703.0124 43565.5640 591.2627 737.7985 ENERGY: 34280 1393.5949 1788.0414 667.3707 24.9907 -8853.9004 -29.7017 0.0000 0.0000 4019.4446 -990.1598 305.8406 791.0436 141.1099 43567.4074 342.3465 398.6236 ENERGY: 34290 1355.1479 1774.0962 657.7005 25.0062 -8829.1608 -58.9900 0.0000 0.0000 4085.9811 -990.2189 310.9033 1073.8467 132.1287 43604.2580 181.0563 206.7489 WRITING COORDINATES TO DCD FILE AT STEP 34300 TIMING: 34300 CPU: 1319.46, 0.0920875/step Wall: 1319.46, 0.0920875/step, 0.145805 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34300 1340.6431 1780.0570 663.5765 28.6871 -8801.0987 -83.2177 0.0000 0.0000 4077.9440 -993.4087 310.2918 751.4382 -802.9530 43628.0021 -642.7403 -544.0119 ENERGY: 34310 1296.1274 1776.7274 659.7425 25.0879 -8866.1551 -51.3413 0.0000 0.0000 4155.9603 -1003.8509 316.2281 2055.4080 48.4501 43553.9053 -547.3099 -355.6970 ENERGY: 34320 1334.9654 1732.8653 665.7818 27.7180 -8826.9704 -65.9793 0.0000 0.0000 4133.4773 -998.1418 314.5173 2474.6387 398.1807 43487.0371 330.6012 524.5263 ENERGY: 34330 1386.9165 1795.2309 674.8252 22.6356 -8847.6218 -63.3334 0.0000 0.0000 4039.4287 -991.9183 307.3611 974.7051 -861.3741 43490.1027 -494.5742 -284.4457 ENERGY: 34340 1357.5343 1783.7432 669.6450 29.7316 -8865.7893 -9.4771 0.0000 0.0000 4045.3187 -989.2936 307.8093 1772.3914 90.2113 43348.2900 -690.8355 -545.2450 ENERGY: 34350 1345.2091 1797.2449 659.7368 18.7887 -8928.6640 -15.2199 0.0000 0.0000 4137.9781 -984.9263 314.8598 1543.2943 276.5395 43222.5784 51.2198 210.5933 ENERGY: 34360 1350.9904 1769.0626 652.4013 27.8049 -8919.9945 -29.2213 0.0000 0.0000 4163.7149 -985.2418 316.8181 1952.1110 778.9086 43153.6583 607.2775 676.5969 ENERGY: 34370 1365.0409 1773.1540 647.0574 27.5396 -8869.9675 -59.0511 0.0000 0.0000 4132.3161 -983.9105 314.4290 599.3097 -656.3845 43213.6288 27.0674 80.3687 ENERGY: 34380 1389.3467 1774.6584 656.4978 21.3370 -8896.5991 -37.3686 0.0000 0.0000 4112.3794 -979.7483 312.9120 1937.6361 120.6771 43190.1090 -995.0098 -883.2791 ENERGY: 34390 1376.1550 1804.9422 650.4358 24.4855 -8882.4182 -16.5449 0.0000 0.0000 4065.5280 -977.4167 309.3471 2571.4405 519.9197 43132.4937 420.6876 620.9401 TIMING: 34400 CPU: 1328.7, 0.092382/step Wall: 1328.7, 0.092382/step, 0.143705 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34400 1348.4693 1784.4418 645.3509 23.8370 -8901.1807 -36.9907 0.0000 0.0000 4167.3542 -968.7183 317.0950 2036.8918 -135.9779 43126.4361 -130.7785 66.3375 WRITING COORDINATES TO DCD FILE AT STEP 34400 ENERGY: 34410 1350.7584 1793.7227 659.4370 23.0575 -8879.7075 10.4269 0.0000 0.0000 4071.9146 -970.3904 309.8330 2644.1785 755.1631 43128.7664 196.8047 351.9060 ENERGY: 34420 1398.2885 1766.9946 672.9245 21.3216 -8861.6464 -36.6938 0.0000 0.0000 4052.1851 -986.6258 308.3318 1181.6183 -555.2981 43254.6616 15.0481 179.3108 ENERGY: 34430 1381.4180 1799.8412 685.2682 19.5284 -8817.2081 -96.6564 0.0000 0.0000 4048.2084 -979.6002 308.0292 874.6345 -645.0509 43280.7196 -910.7878 -791.7735 ENERGY: 34440 1381.1340 1725.2880 665.6875 23.4903 -8814.0436 -48.4631 0.0000 0.0000 4088.4775 -978.4295 311.0933 2519.5905 1076.4647 43178.0231 435.0621 538.3365 ENERGY: 34450 1351.0865 1797.0733 665.3966 25.1365 -8810.8072 -94.7172 0.0000 0.0000 4097.8940 -968.9374 311.8098 1152.9842 -435.4341 43211.2847 318.6438 389.2469 ENERGY: 34460 1327.2563 1764.5345 668.4389 30.2344 -8802.4811 -65.3306 0.0000 0.0000 4097.1177 -980.2299 311.7507 1503.1434 -543.0019 43171.7649 -965.9595 -863.6617 ENERGY: 34470 1333.2628 1844.9289 657.0972 29.4894 -8852.3135 -72.2313 0.0000 0.0000 4077.0303 -982.7362 310.2223 3240.2165 944.8082 43086.5461 188.4712 386.0749 ENERGY: 34480 1324.5913 1777.6922 639.6846 19.8621 -8764.0676 -97.6381 0.0000 0.0000 4112.9465 -986.9292 312.9551 1914.4134 -256.3611 43171.5846 493.2462 687.7598 ENERGY: 34490 1354.5115 1800.1631 656.2747 25.1662 -8718.8916 -163.8300 0.0000 0.0000 4065.8558 -980.7503 309.3720 1142.1395 -836.9556 43246.2009 -1109.3258 -919.9047 TIMING: 34500 CPU: 1337.92, 0.0921793/step Wall: 1337.92, 0.0921793/step, 0.140829 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34500 1336.8158 1783.5063 642.4263 24.1897 -8715.1381 -159.8058 0.0000 0.0000 4107.5043 -980.5015 312.5410 2167.3041 379.6029 43203.8501 -163.2959 -39.5093 WRITING COORDINATES TO DCD FILE AT STEP 34500 ENERGY: 34510 1304.3046 1792.6406 647.6634 28.1759 -8764.4702 -157.9201 0.0000 0.0000 4164.4724 -985.1332 316.8758 1285.2252 -212.8640 43195.5122 -165.0618 1.9869 ENERGY: 34520 1313.1827 1774.3451 649.5380 23.8432 -8698.1897 -110.0287 0.0000 0.0000 4064.1118 -983.1976 309.2393 1498.3497 -14.5339 43165.0446 -248.0516 -182.1527 ENERGY: 34530 1328.1740 1756.5750 651.4012 21.7156 -8763.7603 -82.9622 0.0000 0.0000 4100.9066 -987.9501 312.0390 1613.8734 83.2514 43110.4401 -65.6659 31.2393 ENERGY: 34540 1347.5183 1811.5215 650.2594 31.2034 -8842.8642 -39.6371 0.0000 0.0000 4057.9048 -984.0939 308.7670 1917.3332 20.6247 43002.2096 -173.3678 -14.7485 ENERGY: 34550 1318.6838 1779.3536 645.3449 23.7864 -8881.0886 8.9612 0.0000 0.0000 4118.9258 -986.0331 313.4101 2002.6855 328.5452 42906.2922 -127.3685 83.0231 ENERGY: 34560 1315.4511 1723.3070 647.5295 24.2960 -8862.3808 -20.7334 0.0000 0.0000 4197.4196 -975.1110 319.3827 1932.6538 471.9855 42845.3122 358.9148 498.8895 ENERGY: 34570 1342.2352 1774.8916 658.7616 28.0366 -8888.3348 -55.3967 0.0000 0.0000 4163.4614 -976.3450 316.7988 1629.6191 163.1999 42861.2685 227.1117 279.9042 ENERGY: 34580 1372.6339 1830.9264 644.5206 20.2754 -8907.7914 -61.5308 0.0000 0.0000 4130.0048 -970.9613 314.2531 1744.3774 -52.6457 42881.7610 -243.6494 -96.9867 ENERGY: 34590 1352.5583 1835.8733 637.0423 20.9895 -8841.2423 -28.7340 0.0000 0.0000 4066.1083 -957.4045 309.3912 2119.0792 169.1028 42890.7487 65.2869 206.6196 TIMING: 34600 CPU: 1347.07, 0.0914863/step Wall: 1347.07, 0.0914863/step, 0.137229 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34600 1373.5197 1769.5194 646.8407 22.7026 -8860.0402 -35.2446 0.0000 0.0000 4122.4815 -960.2209 313.6807 1335.2170 -532.0063 42884.0903 -618.3372 -435.0987 WRITING COORDINATES TO DCD FILE AT STEP 34600 ENERGY: 34610 1352.0078 1781.0122 660.8214 22.1870 -8881.2698 -6.8427 0.0000 0.0000 4116.4657 -955.6183 313.2229 2791.6687 898.0419 42837.8455 125.1714 311.2923 ENERGY: 34620 1366.5592 1757.6714 661.6887 28.8962 -8846.1182 -51.9979 0.0000 0.0000 4133.3908 -949.9097 314.5108 1351.0984 -254.1441 42907.8174 187.0648 400.5762 ENERGY: 34630 1396.4949 1757.8620 644.8787 22.8333 -8810.6940 -79.5171 0.0000 0.0000 4112.7646 -955.3776 312.9413 1033.9358 52.9670 42959.3702 -577.3763 -371.2110 ENERGY: 34640 1363.5766 1774.8456 651.5808 26.5107 -8786.1040 -65.6408 0.0000 0.0000 4087.4346 -947.7964 311.0139 1224.8701 622.4929 43018.8279 309.1915 423.6928 ENERGY: 34650 1375.1232 1764.1710 655.2490 24.6439 -8817.2882 -72.0690 0.0000 0.0000 4117.7851 -952.3850 313.3233 118.4542 -187.9028 43134.9229 78.6867 159.6631 ENERGY: 34660 1384.1998 1799.4867 651.6543 21.8682 -8847.4657 -94.6072 0.0000 0.0000 4135.3661 -949.4979 314.6611 574.9618 29.3935 43217.2091 -453.6900 -429.5148 ENERGY: 34670 1364.3559 1817.9643 660.9047 20.9336 -8835.8865 -54.8361 0.0000 0.0000 4086.2546 -940.3094 310.9241 1365.7673 378.6965 43243.4274 366.2230 421.2522 ENERGY: 34680 1365.1323 1733.4940 656.9937 22.3495 -8806.9209 -41.9728 0.0000 0.0000 4119.4858 -951.4384 313.4527 1449.3467 -406.8309 43331.7928 -378.5288 -264.4635 ENERGY: 34690 1359.4909 1805.2315 642.4257 21.2863 -8829.2832 -49.5221 0.0000 0.0000 4100.4990 -949.8720 312.0080 2032.3600 -228.7477 43350.1488 -543.8488 -345.4098 TIMING: 34700 CPU: 1356.16, 0.0909306/step Wall: 1356.16, 0.0909306/step, 0.13387 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34700 1371.7678 1807.9036 645.1956 20.1477 -8835.5381 -85.6343 0.0000 0.0000 4120.2891 -955.8685 313.5138 2428.4111 123.7574 43354.1134 -392.6771 -58.2053 WRITING COORDINATES TO DCD FILE AT STEP 34700 ENERGY: 34710 1387.9654 1773.1640 649.6804 26.6152 -8848.8844 -34.9201 0.0000 0.0000 4086.2687 -960.1110 310.9252 1448.3169 -203.6333 43357.9930 -253.1944 -0.6641 ENERGY: 34720 1366.1999 1713.3817 644.1393 18.9668 -8827.0886 -5.9004 0.0000 0.0000 4130.5567 -959.7445 314.2951 1137.9638 203.1866 43317.6036 -274.5893 -103.0462 ENERGY: 34730 1390.9101 1774.5753 651.9524 26.6579 -8889.8261 -1.4991 0.0000 0.0000 4088.4191 -958.8105 311.0888 558.4415 31.0504 43317.9343 222.8411 259.6050 ENERGY: 34740 1408.4295 1730.6785 651.5340 26.0759 -8822.8770 -9.5819 0.0000 0.0000 4063.3865 -952.3545 309.1841 1225.6006 627.8795 43361.6091 353.0696 376.5809 ENERGY: 34750 1357.4127 1787.5402 649.1211 18.3838 -8797.0202 -42.2987 0.0000 0.0000 4078.4732 -948.3880 310.3321 1962.8050 874.4768 43471.5411 774.4640 813.9388 ENERGY: 34760 1355.3159 1764.8689 656.7296 27.9953 -8736.0623 -105.1706 0.0000 0.0000 4080.0368 -956.2864 310.4510 345.2760 -1373.7183 43763.5612 -552.4942 -469.1603 ENERGY: 34770 1336.6209 1813.6671 658.7995 18.3700 -8741.6991 -96.1505 0.0000 0.0000 4055.9089 -954.4833 308.6151 1177.3171 -920.3312 43797.0682 -1652.7923 -1437.1230 ENERGY: 34780 1338.2662 1782.4664 662.0313 23.6359 -8779.7689 -74.9725 0.0000 0.0000 4100.9896 -947.3520 312.0453 3540.1528 1347.6651 43647.9057 375.6954 628.5174 ENERGY: 34790 1356.0742 1763.2828 654.5006 22.9729 -8808.7712 -73.6016 0.0000 0.0000 4131.7099 -953.8324 314.3829 1167.0837 -475.3503 43665.4008 -16.5900 231.6967 TIMING: 34800 CPU: 1365.28, 0.0911839/step Wall: 1365.28, 0.0911839/step, 0.13171 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34800 1365.1375 1781.5394 670.6241 23.4546 -8824.2392 -68.9497 0.0000 0.0000 4108.6096 -943.8238 312.6251 990.6156 -176.0405 43623.2841 -648.0835 -461.8135 WRITING COORDINATES TO DCD FILE AT STEP 34800 ENERGY: 34810 1355.1730 1770.4408 669.4980 20.3674 -8817.5961 -53.9406 0.0000 0.0000 4116.3995 -939.6579 313.2179 1210.3940 725.9401 43548.6881 229.7420 322.9393 ENERGY: 34820 1387.2088 1745.7125 675.0241 18.9321 -8790.1464 -70.7411 0.0000 0.0000 4094.0296 -939.9804 311.5158 87.8959 -281.8178 43586.8707 333.1896 377.5765 ENERGY: 34830 1401.2166 1768.7931 656.4658 18.6867 -8834.8123 -71.9020 0.0000 0.0000 4118.9979 -942.5542 313.4156 312.7152 -450.6136 43587.2612 -376.8189 -416.7364 ENERGY: 34840 1359.8836 1809.7963 652.7805 25.6700 -8840.7144 -28.1023 0.0000 0.0000 4085.3273 -935.3591 310.8536 1703.9825 9.5383 43498.8100 -266.6105 -143.5274 ENERGY: 34850 1350.9318 1815.4889 657.5761 19.4643 -8875.3152 -15.0668 0.0000 0.0000 4109.1631 -937.7578 312.6673 2805.9028 649.6150 43431.3328 118.8203 344.5067 ENERGY: 34860 1349.9182 1729.8341 657.9141 16.9442 -8820.7573 -25.7749 0.0000 0.0000 4145.5773 -946.3444 315.4380 2307.0670 277.1803 43496.0403 324.1917 597.3681 ENERGY: 34870 1380.6875 1780.4635 659.6534 25.6445 -8779.4515 -79.7316 0.0000 0.0000 4065.0755 -947.6586 309.3126 1629.8096 121.2751 43595.7955 -167.5247 67.5888 ENERGY: 34880 1382.6565 1765.3751 658.9348 23.1494 -8753.6841 -101.1924 0.0000 0.0000 4084.1092 -940.6515 310.7609 193.0102 -698.0524 43726.4578 -596.4211 -423.9610 ENERGY: 34890 1366.0148 1799.1091 672.7152 19.5872 -8735.2114 -112.8208 0.0000 0.0000 4054.8574 -935.7486 308.5351 613.6678 201.0412 43733.9483 -444.9739 -307.2587 TIMING: 34900 CPU: 1374.32, 0.0903618/step Wall: 1374.32, 0.0903618/step, 0.128013 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34900 1357.6878 1793.5289 677.0600 24.9039 -8740.8128 -110.2104 0.0000 0.0000 4061.6793 -936.1631 309.0542 -342.3207 -530.2237 43756.6501 -14.4286 19.4640 WRITING COORDINATES TO DCD FILE AT STEP 34900 ENERGY: 34910 1364.1072 1766.8966 663.3652 21.6901 -8794.7714 -83.2383 0.0000 0.0000 4123.6641 -938.2865 313.7706 -583.3491 -1004.6327 43714.7463 -899.2289 -872.9999 ENERGY: 34920 1351.0575 1778.8504 651.4547 22.7869 -8844.6610 -11.8484 0.0000 0.0000 4119.7755 -932.5844 313.4748 1696.9362 594.7231 43550.6541 -308.9001 -239.1111 ENERGY: 34930 1352.8410 1781.0095 662.1206 21.7212 -8866.5274 37.7297 0.0000 0.0000 4072.1183 -938.9871 309.8485 2962.1531 1316.7655 43498.3279 994.4554 1142.2369 ENERGY: 34940 1345.0905 1756.2933 663.5329 22.8350 -8831.9847 16.0063 0.0000 0.0000 4077.4687 -950.7581 310.2556 1565.9841 -417.6635 43630.5529 -29.0165 206.8885 ENERGY: 34950 1345.4033 1751.2370 662.0656 23.5282 -8846.7283 -15.2805 0.0000 0.0000 4127.0245 -952.7503 314.0263 1735.4519 -65.4596 43668.5132 -563.2170 -343.0202 ENERGY: 34960 1353.2901 1780.7166 661.1418 22.0141 -8849.9434 -42.1542 0.0000 0.0000 4125.8110 -949.1239 313.9340 1658.0825 251.1379 43715.0555 -68.4979 179.9961 ENERGY: 34970 1384.2457 1816.2546 644.2649 18.1232 -8807.5900 -57.3676 0.0000 0.0000 4050.8629 -951.2063 308.2312 575.0447 -361.5603 43781.1483 -79.1946 28.8152 ENERGY: 34980 1365.1937 1787.9670 649.6315 28.8484 -8781.0471 -88.3566 0.0000 0.0000 4089.7771 -947.9859 311.1922 378.3959 -205.2115 43798.8282 -449.6737 -385.0771 ENERGY: 34990 1352.6257 1792.2955 648.6190 22.1779 -8762.1225 -120.2010 0.0000 0.0000 4109.5869 -957.0185 312.6995 907.5785 14.7153 43793.3394 172.6367 214.9061 TIMING: 35000 CPU: 1383.33, 0.090163/step Wall: 1383.33, 0.090163/step, 0.125226 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 1362.0674 1772.6372 657.8816 30.8175 -8773.6683 -119.7022 0.0000 0.0000 4102.5527 -967.4141 312.1643 153.2637 -1178.3325 43788.8830 -720.1716 -669.0669 WRITING COORDINATES TO DCD FILE AT STEP 35000 ENERGY: 35010 1370.7651 1771.1671 647.9687 22.4826 -8779.8587 -85.9377 0.0000 0.0000 4088.2450 -965.1677 311.0756 2006.6111 281.0224 43660.9187 -493.0553 -321.3498 ENERGY: 35020 1356.3489 1758.6518 653.7033 23.2312 -8728.3803 -87.6925 0.0000 0.0000 4060.6006 -963.5370 308.9721 2357.0181 324.4695 43570.5822 684.0817 843.2259 ENERGY: 35030 1380.0522 1782.7933 660.4738 23.9989 -8817.7204 -97.3631 0.0000 0.0000 4097.1678 -970.5974 311.7545 955.5230 -1014.1551 43534.9868 -1167.9672 -904.2178 ENERGY: 35040 1347.7827 1809.5087 661.2172 20.5253 -8844.8920 -36.6463 0.0000 0.0000 4056.4834 -986.0210 308.6588 3080.1220 1506.7089 43306.8063 243.8659 480.3262 ENERGY: 35050 1348.3256 1797.9768 664.7564 16.0478 -8856.7513 -29.5048 0.0000 0.0000 4075.6772 -983.4722 310.1193 813.4552 41.3845 43283.2849 534.3371 739.1044 ENERGY: 35060 1398.9259 1795.3363 672.2717 17.5288 -8833.9426 -34.7069 0.0000 0.0000 4005.3177 -979.2691 304.7656 -159.2416 -169.9418 43256.7149 -420.5801 -332.6245 ENERGY: 35070 1411.0029 1784.4563 667.7433 21.7004 -8907.6271 -21.5980 0.0000 0.0000 4061.6582 -982.6640 309.0526 -152.7183 108.4819 43189.7996 29.2874 24.3337 ENERGY: 35080 1390.9364 1803.0114 668.3461 21.2855 -8976.3885 -6.0247 0.0000 0.0000 4114.7928 -984.0410 313.0956 65.7674 -161.9593 43147.9933 435.7651 433.0815 ENERGY: 35090 1357.1851 1756.6070 664.0183 20.5195 -8937.9811 21.0246 0.0000 0.0000 4143.2371 -975.3894 315.2600 1356.6996 275.3461 43128.6432 -237.1596 -210.3180 TIMING: 35100 CPU: 1392.33, 0.0900057/step Wall: 1392.33, 0.0900057/step, 0.122508 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35100 1378.5243 1822.5749 655.4197 23.1390 -8924.3340 -1.9236 0.0000 0.0000 4070.1918 -976.4080 309.7019 2991.9563 1093.3079 43148.3351 1029.9867 1211.4947 WRITING COORDINATES TO DCD FILE AT STEP 35100 ENERGY: 35110 1388.7920 1794.0068 656.7280 19.4535 -8897.3108 -29.6821 0.0000 0.0000 4087.0087 -981.0038 310.9815 1309.5396 -1109.9637 43294.4245 -520.5789 -255.9321 ENERGY: 35120 1342.1928 1788.5512 649.4012 20.3719 -8883.7282 -52.5923 0.0000 0.0000 4152.4975 -983.3059 315.9646 1755.9080 -439.1969 43272.0291 -1311.2521 -1029.9803 ENERGY: 35130 1352.4013 1767.3709 638.8639 18.0869 -8883.5016 -41.2914 0.0000 0.0000 4168.1505 -979.9195 317.1556 2208.8379 731.6792 43153.5200 -68.9996 226.8880 ENERGY: 35140 1391.5011 1782.0946 650.7076 16.5354 -8911.0824 -44.2443 0.0000 0.0000 4132.7577 -981.7303 314.4626 335.2139 -499.6607 43128.8445 108.4665 260.9230 ENERGY: 35150 1398.0245 1803.7173 647.9894 22.8564 -8893.2711 -54.1877 0.0000 0.0000 4098.7417 -976.1295 311.8743 778.4859 503.1513 43085.7182 -234.9510 -136.0008 ENERGY: 35160 1378.7963 1790.1010 662.8539 21.5740 -8930.0056 -21.2257 0.0000 0.0000 4115.7421 -982.1638 313.1679 346.1507 187.5002 43095.8996 852.6550 941.6278 ENERGY: 35170 1374.0123 1702.9335 672.9819 23.1886 -8886.1663 18.2083 0.0000 0.0000 4115.6952 -979.1464 313.1643 38.9052 -297.5844 43160.6697 -426.2290 -408.1528 ENERGY: 35180 1385.2029 1742.7836 678.4368 23.8642 -8929.6228 4.2480 0.0000 0.0000 4111.7940 -983.2934 312.8674 1524.3821 795.7048 43188.5455 283.8386 399.1278 ENERGY: 35190 1388.8213 1786.1760 682.3375 22.4707 -8886.5304 -11.5655 0.0000 0.0000 4039.9735 -978.3171 307.4026 1454.9498 252.6864 43333.5431 521.7189 688.9044 TIMING: 35200 CPU: 1401.55, 0.0921718/step Wall: 1401.55, 0.0921718/step, 0.122896 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35200 1396.6781 1717.6496 659.3474 20.1405 -8831.4439 -58.6974 0.0000 0.0000 4120.1698 -976.1560 313.5048 -738.0144 -1829.5536 43533.6212 -1770.6500 -1542.6280 WRITING COORDINATES TO DCD FILE AT STEP 35200 ENERGY: 35210 1350.6267 1784.3359 673.3608 27.1589 -8756.4587 -53.2409 0.0000 0.0000 4011.3391 -962.8782 305.2238 2284.9410 1370.7097 43450.0020 -174.7837 0.4405 ENERGY: 35220 1377.6121 1818.3815 656.3430 20.6320 -8832.6032 -85.6407 0.0000 0.0000 4078.1678 -967.1074 310.3088 -1011.0690 -1556.5254 43525.0631 -156.0583 31.0765 ENERGY: 35230 1367.1574 1784.5153 671.1998 23.7010 -8829.9932 -74.0047 0.0000 0.0000 4092.8202 -964.6041 311.4237 -730.1497 -860.2406 43420.8160 -1675.6733 -1519.7459 ENERGY: 35240 1387.8775 1758.1527 677.2986 26.1973 -8863.9152 -25.8633 0.0000 0.0000 4062.2873 -977.9650 309.1005 1127.0696 1285.1893 43140.7121 654.8957 721.2857 ENERGY: 35250 1382.8761 1751.0540 665.4005 21.0994 -8880.5478 1.2079 0.0000 0.0000 4078.3711 -980.5389 310.3243 180.9050 151.1000 43116.9694 844.5791 894.3768 ENERGY: 35260 1371.7585 1812.2438 663.7681 24.8715 -8929.5374 13.8268 0.0000 0.0000 4067.8806 -975.1880 309.5261 620.1528 5.8931 43163.9845 -468.3631 -410.7445 ENERGY: 35270 1374.1186 1794.2886 670.8898 19.9841 -8935.5139 -10.8956 0.0000 0.0000 4101.8521 -985.2763 312.1110 1540.4907 576.9300 43195.4160 612.5457 808.9444 ENERGY: 35280 1374.4335 1779.6325 666.2634 23.3010 -8920.4450 -67.8467 0.0000 0.0000 4152.0286 -992.6328 315.9289 408.3304 -766.0073 43325.0410 -593.0466 -409.1392 ENERGY: 35290 1405.3332 1773.2088 663.8930 22.5459 -8928.1543 -35.4791 0.0000 0.0000 4106.6276 -992.0249 312.4743 927.1818 -190.9006 43345.8758 -490.2556 -314.8947 TIMING: 35300 CPU: 1410.8, 0.0924571/step Wall: 1410.8, 0.0924571/step, 0.120708 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35300 1379.1926 1842.1837 645.5471 21.1776 -8946.5498 -0.2985 0.0000 0.0000 4073.5698 -985.1774 309.9590 1744.6800 711.6912 43346.4234 -245.1823 -4.0909 WRITING COORDINATES TO DCD FILE AT STEP 35300 ENERGY: 35310 1398.4859 1798.0924 652.9429 24.1243 -8987.7534 -15.1154 0.0000 0.0000 4148.0818 -981.1416 315.6286 -33.4552 -642.9592 43395.6828 79.8692 263.6005 ENERGY: 35320 1400.7219 1745.3596 664.5502 19.9523 -8967.1354 -20.2671 0.0000 0.0000 4170.2875 -986.5310 317.3182 577.0256 381.7431 43359.4327 -797.2647 -646.9073 ENERGY: 35330 1404.4351 1784.6902 644.9428 21.2842 -8967.0519 -32.4422 0.0000 0.0000 4155.1118 -989.0300 316.1635 416.5016 290.1054 43357.6150 804.4877 890.2088 ENERGY: 35340 1435.7836 1816.3349 652.3847 24.0577 -8926.5083 -47.2575 0.0000 0.0000 4059.0524 -986.1525 308.8543 -997.2795 -1200.3223 43418.7567 -1063.5269 -934.1138 ENERGY: 35350 1395.6430 1800.3750 660.4229 24.0216 -8975.4900 5.2566 0.0000 0.0000 4110.1208 -979.6500 312.7401 948.2783 543.4867 43320.1415 -297.6729 -167.7442 ENERGY: 35360 1384.6968 1748.4074 672.3281 24.2776 -8937.7050 1.7859 0.0000 0.0000 4124.3530 -981.8563 313.8231 1368.5482 946.7002 43341.2819 1057.6423 1230.4313 ENERGY: 35370 1421.0626 1729.6328 679.9299 19.2874 -8888.4461 -62.3925 0.0000 0.0000 4114.5366 -986.3893 313.0761 -921.7143 -1484.2234 43498.9230 -766.4383 -642.2125 ENERGY: 35380 1393.6135 1808.9287 661.3793 22.7365 -8876.4308 -62.7301 0.0000 0.0000 4069.7577 -982.7451 309.6689 1287.0372 472.7041 43486.2586 -751.4900 -630.4120 ENERGY: 35390 1391.2268 1849.8108 651.4621 22.8491 -8840.1770 -79.9688 0.0000 0.0000 4033.0090 -971.7881 306.8727 -263.6492 -1030.4565 43441.7326 -461.9019 -226.4343 WRITING COORDINATES TO DCD FILE AT STEP 35400 TIMING: 35400 CPU: 1419.9, 0.091084/step Wall: 1419.9, 0.091084/step, 0.116385 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35400 1414.8156 1782.0861 652.7958 28.2422 -8905.7885 -45.1222 0.0000 0.0000 4095.1869 -977.7841 311.6038 641.4474 129.7254 43225.4611 -850.4325 -666.0516 ENERGY: 35410 1441.3698 1723.6821 655.1986 22.5782 -8950.5253 -5.2261 0.0000 0.0000 4130.4858 -982.4369 314.2897 965.5784 842.5908 43040.5090 335.7492 474.8917 ENERGY: 35420 1405.3416 1771.1272 653.7164 19.6905 -8993.7987 12.4010 0.0000 0.0000 4150.6756 -980.8465 315.8260 969.8784 758.8006 43042.4713 1280.5825 1394.4550 ENERGY: 35430 1391.4950 1780.7256 669.0155 24.4323 -8927.5287 -36.3967 0.0000 0.0000 4121.6873 -976.5696 313.6202 22.0975 -106.1605 43162.1962 -212.8009 -88.5740 ENERGY: 35440 1406.3180 1753.9984 661.4400 23.0309 -8889.5452 -74.3005 0.0000 0.0000 4149.2504 -969.8080 315.7175 431.8386 389.7786 43300.5474 289.6610 431.8672 ENERGY: 35450 1429.8540 1751.5779 655.5706 26.1698 -8913.1248 -85.4150 0.0000 0.0000 4159.0813 -976.2862 316.4655 -1431.6328 -1655.5525 43406.7305 -794.7046 -764.2634 ENERGY: 35460 1390.7707 1778.7191 673.5571 23.5537 -8926.5648 -46.4046 0.0000 0.0000 4121.4009 -984.9679 313.5984 1103.4770 376.8675 43270.2539 -931.7165 -795.3812 ENERGY: 35470 1366.7907 1791.7134 679.0738 21.2264 -8938.1119 -20.5399 0.0000 0.0000 4128.1290 -971.7185 314.1104 1867.7808 855.7483 43186.4992 587.2515 806.1016 ENERGY: 35480 1388.2491 1775.2555 674.3750 20.4096 -8959.9090 -19.9471 0.0000 0.0000 4133.6720 -987.8950 314.5321 -492.4207 -1164.3235 43233.4354 -610.4194 -386.0239 ENERGY: 35490 1427.9290 1748.6077 667.1970 20.1879 -8949.8227 -3.3439 0.0000 0.0000 4103.3629 -985.8820 312.2259 1820.1503 1633.0092 43182.0635 -75.1942 146.6414 TIMING: 35500 CPU: 1428.89, 0.0898676/step Wall: 1428.89, 0.0898676/step, 0.112334 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35500 1414.4502 1795.0284 670.4576 20.0444 -8896.6038 -95.7998 0.0000 0.0000 4099.4823 -992.9407 311.9306 -1173.2489 -974.9981 43406.1347 1013.9966 1145.8388 WRITING COORDINATES TO DCD FILE AT STEP 35500 ENERGY: 35510 1404.7533 1821.7353 674.9076 20.5680 -8868.0439 -102.1714 0.0000 0.0000 4065.1243 -983.1267 309.3163 -2127.8545 -1608.9980 43507.1748 -2087.8037 -1944.8205 ENERGY: 35520 1388.5303 1815.2823 680.0255 17.3450 -8928.9053 -70.3509 0.0000 0.0000 4115.0452 -983.0279 313.1148 494.5765 1121.3240 43341.4321 424.9242 495.5860 ENERGY: 35530 1382.0698 1816.0792 665.2925 20.5240 -8919.5285 -54.4595 0.0000 0.0000 4104.4043 -985.6182 312.3052 -1464.4007 -894.1082 43384.3946 94.8849 168.6701 ENERGY: 35540 1397.2543 1784.0585 668.1197 19.7116 -8953.6704 17.5230 0.0000 0.0000 4074.9090 -992.0944 310.0609 -249.6004 -293.2472 43288.8730 -1313.8554 -1268.2272 ENERGY: 35550 1393.6861 1787.9597 663.4198 24.8500 -8966.6348 33.8652 0.0000 0.0000 4071.8296 -991.0245 309.8265 2871.6911 2307.8711 43139.1995 1328.9351 1500.7923 ENERGY: 35560 1408.0988 1763.3516 655.6460 23.5935 -8890.2949 -21.8178 0.0000 0.0000 4070.1985 -991.2243 309.7024 198.8388 -832.1328 43299.6833 336.6958 583.8220 ENERGY: 35570 1374.9839 1737.6649 674.2735 24.2991 -8931.8740 2.0003 0.0000 0.0000 4125.4589 -993.1934 313.9072 1534.8473 655.5388 43364.7790 -472.5900 -230.0065 ENERGY: 35580 1387.8809 1828.6556 662.1543 22.7991 -8917.7064 -41.2608 0.0000 0.0000 4076.0920 -981.3852 310.1509 -14.3108 -321.9214 43529.3035 138.6160 448.7544 ENERGY: 35590 1431.0610 1808.1428 667.7594 26.4657 -8920.3883 -30.2424 0.0000 0.0000 4038.2259 -978.9759 307.2696 -1861.5605 -1430.4251 43617.1049 -1124.3441 -959.5718 TIMING: 35600 CPU: 1438.07, 0.0917956/step Wall: 1438.07, 0.0917956/step, 0.112195 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35600 1425.8907 1772.8338 661.6873 25.1563 -8902.4481 -15.5725 0.0000 0.0000 4052.0828 -980.3697 308.3240 -254.3693 797.0617 43493.1633 -576.0949 -502.2275 WRITING COORDINATES TO DCD FILE AT STEP 35600 ENERGY: 35610 1377.5612 1829.4342 658.6179 23.4297 -8923.7117 -31.5721 0.0000 0.0000 4088.3640 -977.8767 311.0847 -394.1223 506.1528 43470.0697 1354.6686 1360.8071 ENERGY: 35620 1377.3762 1787.7995 660.3778 21.2985 -8893.0479 -47.7922 0.0000 0.0000 4106.5891 -987.3989 312.4714 -1957.1387 -1729.7690 43509.9223 -1300.1950 -1307.4858 ENERGY: 35630 1396.0478 1813.5578 655.5097 23.5924 -8909.8037 -36.0287 0.0000 0.0000 4067.5925 -989.5322 309.5041 1523.6607 1011.7251 43325.6916 -314.2904 -144.6539 ENERGY: 35640 1405.2748 1796.4227 654.3602 22.1433 -8898.8836 -51.4357 0.0000 0.0000 4084.8311 -987.2872 310.8158 1656.2974 682.5916 43255.4210 1042.4404 1263.6875 ENERGY: 35650 1393.7092 1796.6718 657.3465 20.4109 -8876.9104 -62.1705 0.0000 0.0000 4089.6158 -981.3267 311.1799 65.2732 -772.5617 43322.3108 -719.6151 -434.7983 ENERGY: 35660 1376.5595 1778.7651 653.5552 18.2580 -8912.4656 -15.7335 0.0000 0.0000 4108.3957 -992.6656 312.6089 1600.7300 1337.1934 43300.8625 216.1440 432.3948 ENERGY: 35670 1382.7333 1771.9975 646.0913 20.3599 -8912.8317 -31.6804 0.0000 0.0000 4123.0206 -1000.3093 313.7217 -1443.9574 -1128.0219 43389.6167 73.4924 212.7273 ENERGY: 35680 1387.1061 1810.3958 633.1364 21.3332 -8883.3236 -11.1139 0.0000 0.0000 4053.3035 -989.1624 308.4169 396.1551 792.2132 43342.9212 -639.9521 -606.2538 ENERGY: 35690 1389.6343 1802.7342 642.4865 22.2895 -8921.1088 -22.8162 0.0000 0.0000 4087.9084 -998.8722 311.0500 530.4907 728.3424 43364.5987 1208.3720 1257.5649 TIMING: 35700 CPU: 1447.13, 0.0906027/step Wall: 1447.13, 0.0906027/step, 0.10822 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35700 1392.9330 1792.7324 648.1303 20.7003 -8883.6761 -76.0198 0.0000 0.0000 4106.2514 -998.9485 312.4457 -616.3892 -1095.8540 43527.0734 -369.5310 -307.0797 WRITING COORDINATES TO DCD FILE AT STEP 35700 ENERGY: 35710 1394.7287 1786.5758 654.7274 19.0108 -8853.7754 -77.6807 0.0000 0.0000 4076.0931 -1000.3204 310.1510 301.7144 -709.1342 43520.6728 -1105.1640 -987.9451 ENERGY: 35720 1374.6121 1790.2986 642.6316 17.7151 -8888.7650 -53.8785 0.0000 0.0000 4122.0603 -995.3257 313.6486 2669.1211 1193.9611 43410.2355 426.9635 687.7220 ENERGY: 35730 1367.7279 1810.5954 641.6985 27.1211 -8860.6923 -76.6254 0.0000 0.0000 4094.9951 -995.1797 311.5892 541.5282 -919.1734 43432.6666 -239.6273 14.4407 ENERGY: 35740 1367.2758 1798.9846 648.8826 26.3639 -8887.7994 -59.2760 0.0000 0.0000 4119.6210 -985.9475 313.4630 1221.7813 343.6340 43356.6991 -771.4835 -485.6586 ENERGY: 35750 1396.9697 1789.5087 660.1649 18.8342 -8890.4545 -53.4450 0.0000 0.0000 4091.7869 -986.6351 311.3451 339.9390 196.7720 43321.2478 217.2156 404.2907 ENERGY: 35760 1389.6128 1831.0819 663.4731 17.1091 -8884.4424 -69.6056 0.0000 0.0000 4069.3156 -983.4556 309.6353 -548.7518 -82.0685 43327.0056 -26.8915 61.7860 ENERGY: 35770 1382.1223 1826.5251 644.6542 21.8093 -8886.3431 -64.0762 0.0000 0.0000 4082.3038 -993.0045 310.6235 -308.8982 276.0762 43321.5256 -69.4222 -19.8053 ENERGY: 35780 1402.6251 1799.9778 648.3113 25.0993 -8820.8023 -98.2700 0.0000 0.0000 4044.0820 -998.9768 307.7152 -490.2766 -101.5194 43398.4790 374.9420 380.4879 ENERGY: 35790 1433.0207 1808.3008 658.8467 22.1191 -8860.2987 -121.7321 0.0000 0.0000 4070.9920 -988.7515 309.7628 -606.9616 -813.6779 43457.0326 -802.9223 -732.4956 TIMING: 35800 CPU: 1456.15, 0.0901825/step Wall: 1456.15, 0.0901825/step, 0.105213 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35800 1405.4773 1841.5547 653.4150 19.1160 -8881.9755 -110.8933 0.0000 0.0000 4086.9103 -986.3955 310.9740 966.3094 -50.3582 43421.6669 -276.7448 -175.8327 WRITING COORDINATES TO DCD FILE AT STEP 35800 ENERGY: 35810 1405.6490 1811.6555 639.6499 24.4285 -8872.6636 -71.0789 0.0000 0.0000 4077.9076 -984.4520 310.2890 209.8054 -1157.6530 43358.3888 -1129.8353 -843.1759 ENERGY: 35820 1406.4598 1856.3937 646.7749 25.8433 -8910.9670 -27.0092 0.0000 0.0000 4015.0758 -987.4288 305.5081 1836.9964 507.6823 43099.1046 -503.0700 -248.5985 ENERGY: 35830 1404.8501 1807.8478 654.7930 23.7266 -8954.5313 -12.5954 0.0000 0.0000 4094.3917 -981.5174 311.5433 2405.1141 1872.9467 42984.7528 1051.1319 1322.7233 ENERGY: 35840 1412.3017 1806.3278 666.7026 25.0084 -8918.1885 -82.6896 0.0000 0.0000 4109.4308 -981.1068 312.6876 -788.3423 -661.7179 43169.0049 674.7829 829.4128 ENERGY: 35850 1423.4366 1800.4255 668.1390 24.4905 -8859.7779 -80.8888 0.0000 0.0000 4049.5251 -974.6500 308.1294 -614.6695 -31.1484 43296.0217 -655.3850 -650.9819 ENERGY: 35860 1396.4557 1832.6167 671.8097 28.2384 -8836.5962 -133.7972 0.0000 0.0000 4074.1983 -967.0746 310.0068 -734.3411 -388.3143 43426.7840 160.0013 173.0588 ENERGY: 35870 1387.1713 1808.4445 679.0301 18.8396 -8827.0072 -144.4598 0.0000 0.0000 4105.0161 -972.9655 312.3517 -712.3016 -1211.4603 43507.3874 -799.7304 -840.3505 ENERGY: 35880 1390.6596 1824.2588 669.9077 26.6616 -8899.6555 -47.4312 0.0000 0.0000 4059.7957 -975.8034 308.9109 911.4506 -487.2409 43366.0752 -1104.1517 -959.1284 ENERGY: 35890 1383.3646 1808.3231 667.4747 24.3218 -8971.6080 13.4433 0.0000 0.0000 4107.6446 -967.0358 312.5517 2912.7462 978.5596 43157.6653 259.0370 498.8602 TIMING: 35900 CPU: 1465.37, 0.0921689/step Wall: 1465.37, 0.0921689/step, 0.10497 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35900 1398.2687 1829.1632 666.6913 25.8569 -8984.7001 15.3256 0.0000 0.0000 4081.6791 -967.7153 310.5760 1932.8283 204.7094 43039.4765 204.5971 525.0322 WRITING COORDINATES TO DCD FILE AT STEP 35900 ENERGY: 35910 1375.6865 1830.1978 644.0793 18.0735 -8996.4651 16.4307 0.0000 0.0000 4143.9682 -968.0291 315.3156 2816.9857 1761.6746 43041.2027 808.3886 1078.0488 ENERGY: 35920 1417.8169 1808.6456 673.2640 20.4583 -8928.6621 -63.5419 0.0000 0.0000 4104.2957 -967.7235 312.2969 -1088.2231 -1232.9284 43339.1973 90.6883 249.1483 ENERGY: 35930 1424.1966 1787.4833 685.3208 23.1286 -8858.6827 -131.8955 0.0000 0.0000 4117.7300 -952.7189 313.3191 -1521.4651 -1034.9078 43463.3704 -1253.0622 -1184.6723 ENERGY: 35940 1420.0479 1828.7452 692.4107 18.0379 -8851.7843 -110.3319 0.0000 0.0000 4043.5506 -959.3239 307.6748 -525.6034 87.3395 43404.1752 -525.5227 -524.0070 ENERGY: 35950 1396.8333 1805.0861 683.8994 21.2917 -8866.9423 -74.1153 0.0000 0.0000 4068.2614 -965.6857 309.5550 -614.2536 -435.4145 43339.7618 114.0942 120.9917 ENERGY: 35960 1381.6401 1814.0116 658.1929 23.9707 -8885.2279 -37.0367 0.0000 0.0000 4073.9307 -970.5186 309.9864 1087.4807 498.8723 43217.3047 -255.4710 -185.2648 ENERGY: 35970 1386.0864 1743.2864 648.1997 24.5277 -8827.6896 -29.1822 0.0000 0.0000 4091.6471 -963.1244 311.3345 1942.1922 697.0912 43199.4746 833.7232 969.9138 ENERGY: 35980 1426.9658 1796.3969 654.8713 18.4027 -8804.4195 -105.7825 0.0000 0.0000 4048.7244 -964.8408 308.0685 1398.9949 -112.5372 43310.5578 -525.4311 -274.5432 ENERGY: 35990 1400.9549 1758.6414 663.7133 28.7458 -8854.6467 -113.3831 0.0000 0.0000 4145.6516 -970.3228 315.4437 1957.3181 481.1570 43385.9737 337.5971 569.6131 TIMING: 36000 CPU: 1474.54, 0.0917352/step Wall: 1474.54, 0.0917352/step, 0.101928 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 1371.0142 1793.6644 644.5972 25.8127 -8793.6478 -145.5633 0.0000 0.0000 4133.3610 -970.7616 314.5085 55.8444 -1073.4528 43498.9794 -901.3760 -672.2622 WRITING COORDINATES TO DCD FILE AT STEP 36000 ENERGY: 36010 1371.7038 1780.7028 641.2805 25.3719 -8802.1433 -112.7340 0.0000 0.0000 4128.2443 -967.5740 314.1192 151.9754 -584.9154 43454.8569 -1026.3820 -860.6874 ENERGY: 36020 1357.4467 1815.8346 656.8183 16.5011 -8855.2801 -50.2322 0.0000 0.0000 4092.7237 -966.1879 311.4164 1394.7171 1109.4074 43352.0663 435.1258 572.9130 ENERGY: 36030 1384.0299 1805.3258 664.9462 20.2386 -8828.5823 -90.4195 0.0000 0.0000 4072.4548 -972.0066 309.8741 -351.9651 -694.1156 43442.5111 312.6217 383.3493 ENERGY: 36040 1335.2232 1831.6152 658.7750 21.0126 -8843.1955 -117.6741 0.0000 0.0000 4144.4322 -969.8114 315.3509 206.6218 -437.9871 43504.4220 -914.3816 -874.7920 ENERGY: 36050 1315.4335 1803.9853 651.5412 23.4866 -8828.2850 -80.3037 0.0000 0.0000 4135.7361 -978.4058 314.6892 1624.4183 482.5265 43470.6951 128.9825 289.9699 ENERGY: 36060 1336.0468 1764.9775 656.2307 24.1043 -8843.0489 -70.6346 0.0000 0.0000 4153.7132 -978.6110 316.0571 762.3484 -735.9515 43486.3544 -272.7750 -139.6417 ENERGY: 36070 1346.1863 1757.7663 655.1655 22.2548 -8877.6408 -45.7685 0.0000 0.0000 4159.6802 -982.3561 316.5111 1966.4396 297.9683 43394.7089 -680.7127 -455.4100 ENERGY: 36080 1317.4494 1815.9467 674.0579 26.3505 -8893.4899 -2.7945 0.0000 0.0000 4085.1694 -977.3105 310.8416 3364.5507 1710.6062 43344.7744 1391.7429 1637.1849 ENERGY: 36090 1342.3885 1812.4749 662.6669 20.0896 -8841.9292 -38.6415 0.0000 0.0000 4073.1877 -969.7632 309.9299 190.3711 -832.0013 43518.2661 -349.3442 -88.5599 TIMING: 36100 CPU: 1483.6, 0.0906102/step Wall: 1483.6, 0.0906102/step, 0.0981611 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36100 1348.4200 1840.4810 658.5410 25.2026 -8849.5810 -76.5001 0.0000 0.0000 4078.7901 -974.6463 310.3562 491.4633 299.8367 43579.1841 -563.9373 -384.0306 WRITING COORDINATES TO DCD FILE AT STEP 36100 ENERGY: 36110 1365.1659 1803.2088 680.4667 26.6985 -8841.1498 -109.7281 0.0000 0.0000 4089.9765 -985.3616 311.2073 -925.7159 -402.2672 43616.8978 -14.0405 49.8373 ENERGY: 36120 1358.3781 1764.0869 689.1801 23.7209 -8828.7419 -81.1529 0.0000 0.0000 4076.3439 -998.1847 310.1700 -974.8761 -497.5932 43591.0912 -440.6637 -474.0594 ENERGY: 36130 1343.1146 1799.3693 676.6359 21.9305 -8884.0246 -30.2357 0.0000 0.0000 4078.2512 -994.9588 310.3152 -243.7492 -277.7274 43494.7551 -241.3425 -285.8945 ENERGY: 36140 1344.3350 1821.5881 670.9638 18.1960 -8942.2970 25.3952 0.0000 0.0000 4062.5994 -999.2195 309.1242 1823.3829 756.8194 43358.8488 335.5271 428.4475 ENERGY: 36150 1359.0536 1795.9783 669.0959 25.9923 -8956.2675 29.5310 0.0000 0.0000 4071.7846 -1004.8318 309.8231 2901.7476 1025.9825 43352.0958 794.4199 943.1092 ENERGY: 36160 1321.9530 1797.2090 671.5305 20.3194 -8904.7671 -62.9782 0.0000 0.0000 4154.2946 -1002.4388 316.1013 1933.3247 -333.0646 43516.2331 102.8028 393.9618 ENERGY: 36170 1310.4282 1802.7391 657.7342 27.6499 -8855.5481 -94.2098 0.0000 0.0000 4153.9971 -997.2094 316.0787 1019.1554 -1058.6869 43638.4362 -1051.7614 -794.3448 ENERGY: 36180 1307.8226 1802.6423 653.2966 20.5561 -8882.4673 -64.3001 0.0000 0.0000 4163.5755 -998.8742 316.8075 720.1041 -669.3237 43576.6694 -1435.0962 -1147.7096 ENERGY: 36190 1324.0025 1804.0379 649.1619 20.3972 -8934.1938 3.5682 0.0000 0.0000 4133.3165 -999.7096 314.5051 1094.5168 617.4770 43420.5422 20.8479 209.7477 Load balancing step 9 starting at 1508.530125 in 0 Info: Load balance cycle 9 using RefineOnly Info: numComputes: 390 Info: Balancing from 0 = 1.02 to 2=1.04 dCurOverload=1.0317 max=8.08859 avg=7.84009 Info: Refinement at overLoad=1.02 Info: min = 7.66652 processor 4 Info: max = 7.98271 processor 6 Info: total = 62.7208 average = 7.84009 TIMING: 36200 CPU: 1492.72, 0.0911564/step Wall: 1492.72, 0.0911564/step, 0.0962206 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36200 1361.1574 1833.6655 655.2562 20.9629 -8947.4104 33.8770 0.0000 0.0000 4032.8053 -1009.6861 306.8572 -623.0407 -370.2310 43321.4927 31.7371 98.2715 WRITING COORDINATES TO DCD FILE AT STEP 36200 ENERGY: 36210 1350.0356 1813.3546 641.3785 22.4642 -8973.8739 26.5292 0.0000 0.0000 4106.8245 -1013.2873 312.4893 541.1579 960.5954 43250.3486 298.7685 283.6069 ENERGY: 36220 1348.2427 1793.5191 632.6326 22.5249 -8974.7243 -4.5641 0.0000 0.0000 4164.3889 -1017.9803 316.8694 786.1477 748.4442 43348.5381 1246.3494 1220.6979 ENERGY: 36230 1369.2214 1835.0352 652.5957 20.9495 -8852.9579 -89.0647 0.0000 0.0000 4042.1568 -1022.0641 307.5687 119.8827 -993.0392 43563.8009 -308.3373 -262.1305 ENERGY: 36240 1371.8187 1843.8148 646.4391 17.2348 -8848.9342 -118.8954 0.0000 0.0000 4071.5921 -1016.9301 309.8085 1324.6993 -706.3561 43657.3137 -1531.7869 -1384.1261 ENERGY: 36250 1346.9157 1809.8890 650.6491 22.7264 -8864.7268 -87.9842 0.0000 0.0000 4101.2815 -1021.2493 312.0675 2284.9432 -64.0995 43592.0101 -376.5054 -30.8477 ENERGY: 36260 1339.4998 1846.9377 657.4848 24.5726 -8919.5940 -30.0237 0.0000 0.0000 4059.9481 -1021.1748 308.9225 1636.3617 -279.1507 43450.7426 -951.5498 -614.2014 ENERGY: 36270 1329.6632 1800.4466 648.5271 19.1154 -8956.7232 43.5511 0.0000 0.0000 4086.9898 -1028.4300 310.9801 2092.6521 1204.8753 43311.7701 386.0622 633.4159 ENERGY: 36280 1353.8203 1817.0339 644.5022 24.3885 -8946.3453 28.2000 0.0000 0.0000 4048.5385 -1029.8619 308.0543 123.4655 183.5786 43324.3690 558.1428 707.3974 ENERGY: 36290 1341.4027 1795.6551 654.0363 28.5905 -8945.5674 -2.3551 0.0000 0.0000 4095.0476 -1033.1903 311.5932 -717.5799 -194.5187 43412.6442 -93.2574 -118.8980 TIMING: 36300 CPU: 1501.82, 0.0910681/step Wall: 1501.82, 0.0910681/step, 0.0935978 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36300 1340.4999 1852.3066 668.9028 28.4879 -8871.0836 -54.2447 0.0000 0.0000 4004.3689 -1030.7623 304.6934 19.2873 453.5134 43499.5430 258.2649 226.5541 WRITING COORDINATES TO DCD FILE AT STEP 36300 ENERGY: 36310 1328.7983 1750.2819 671.0756 17.5464 -8815.3711 -100.3286 0.0000 0.0000 4110.8189 -1037.1786 312.7933 -648.1950 -992.6078 43598.7844 -4.2974 -55.0526 ENERGY: 36320 1301.8242 1763.8151 667.7736 26.8402 -8795.8394 -88.2350 0.0000 0.0000 4084.3304 -1039.4909 310.7777 622.8606 -947.7766 43556.7131 -1412.8320 -1388.4617 ENERGY: 36330 1299.3048 1814.4201 661.1347 21.8345 -8853.5100 -61.8223 0.0000 0.0000 4080.0847 -1038.5535 310.4547 3444.4686 860.7966 43409.4485 -5.5065 219.8455 ENERGY: 36340 1343.3619 1755.6711 656.0912 22.6930 -8821.0643 -63.1127 0.0000 0.0000 4060.8081 -1045.5516 308.9879 3348.2400 314.1915 43366.2993 496.2257 810.8727 ENERGY: 36350 1343.8983 1754.3405 659.8801 24.2720 -8824.2459 -105.4831 0.0000 0.0000 4101.1875 -1046.1506 312.0604 1644.2690 -1026.0512 43398.2801 -909.5355 -568.7966 ENERGY: 36360 1328.7461 1791.9538 661.3859 23.4844 -8870.1294 -73.2181 0.0000 0.0000 4086.8596 -1050.9177 310.9702 2394.4623 624.9864 43306.8027 -579.9671 -272.3728 ENERGY: 36370 1339.6018 1792.8719 660.5619 22.8575 -8855.8760 -34.4103 0.0000 0.0000 4035.1572 -1039.2360 307.0361 712.6303 153.8518 43323.1999 407.6630 622.0367 ENERGY: 36380 1386.2740 1840.4059 647.2772 22.4493 -8853.5120 -65.1378 0.0000 0.0000 3997.3586 -1024.8848 304.1600 -1533.4191 -933.4913 43358.8674 -788.4686 -750.8099 ENERGY: 36390 1352.5721 1809.0851 670.4562 19.8091 -8903.8129 -29.0443 0.0000 0.0000 4061.4843 -1019.4505 309.0394 -116.2488 553.5557 43271.7018 128.2885 57.4358 TIMING: 36400 CPU: 1511.04, 0.0921363/step Wall: 1511.04, 0.0921363/step, 0.0921363 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36400 1352.4137 1827.4208 669.5982 22.2416 -8921.7501 -28.4150 0.0000 0.0000 4068.7155 -1009.7753 309.5896 -7.7138 -178.4895 43246.0605 483.4698 437.8046 WRITING COORDINATES TO DCD FILE AT STEP 36400 ENERGY: 36410 1362.4600 1778.1787 671.5512 24.4441 -8932.0374 -56.9510 0.0000 0.0000 4143.6909 -1008.6635 315.2945 170.1926 -1025.1808 43229.2159 -851.9339 -801.5218 ENERGY: 36420 1374.3659 1763.4327 671.1522 22.6105 -8928.0721 -10.3167 0.0000 0.0000 4097.5493 -1009.2782 311.7836 3000.0729 1033.5751 43066.6400 -135.6321 65.7893 ENERGY: 36430 1373.4723 1789.0415 663.1138 23.4109 -8940.1280 -17.4383 0.0000 0.0000 4107.7180 -1000.8097 312.5573 2740.9562 242.8590 43024.7352 330.2899 593.9942 ENERGY: 36440 1340.1274 1811.8875 672.8845 21.5029 -8920.4165 -24.4294 0.0000 0.0000 4099.0048 -999.4389 311.8943 3293.7972 1131.3835 43018.5562 -10.3156 339.5457 ENERGY: 36450 1348.0146 1770.7115 683.8060 22.3575 -8844.5293 -61.2491 0.0000 0.0000 4077.3851 -1003.5036 310.2493 1823.5482 592.0452 43141.9888 672.2625 968.2724 ENERGY: 36460 1385.5921 1805.9555 678.8090 25.9151 -8791.2714 -125.1635 0.0000 0.0000 4020.0030 -1000.1600 305.8831 -1415.2762 -1460.4973 43362.9721 -951.8546 -843.8566 ENERGY: 36470 1411.8912 1818.6297 673.0941 30.2470 -8820.7662 -107.3744 0.0000 0.0000 3999.7596 -994.5190 304.3427 -639.2322 -178.3556 43334.0173 -773.7419 -753.2059 ENERGY: 36480 1377.9788 1828.3686 658.9183 23.2677 -8827.1800 -106.0169 0.0000 0.0000 4051.4117 -993.2518 308.2729 -924.7272 -688.3111 43273.2663 154.9204 107.0222 ENERGY: 36490 1374.4331 1774.5214 663.2496 21.4656 -8867.7985 -68.8723 0.0000 0.0000 4109.2594 -993.7416 312.6746 -361.2262 -804.3441 43163.9566 -1075.2830 -1044.2697 TIMING: 36500 CPU: 1520.2, 0.0916531/step Wall: 1520.2, 0.0916531/step, 0.0891072 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36500 1363.9712 1784.3477 678.0032 23.7519 -8951.2974 -8.6084 0.0000 0.0000 4114.9874 -994.8445 313.1104 3203.0061 1850.8995 42958.8660 1091.1812 1166.8610 WRITING COORDINATES TO DCD FILE AT STEP 36500 ENERGY: 36510 1395.4177 1734.0415 692.1626 20.6699 -8912.2428 -35.9870 0.0000 0.0000 4112.5519 -993.3862 312.9251 1957.1494 -191.5740 43051.0202 606.3478 783.8323 ENERGY: 36520 1378.9916 1783.2668 674.6950 24.2265 -8901.3146 -0.5199 0.0000 0.0000 4039.6093 -1001.0452 307.3749 2720.7909 177.5660 43148.2053 -748.5945 -478.4274 ENERGY: 36530 1374.3318 1787.3283 668.6699 21.4347 -8861.6563 -25.3173 0.0000 0.0000 4036.3134 -998.8956 307.1241 2668.7706 379.1127 43226.5478 99.1411 402.7895 ENERGY: 36540 1364.3428 1811.1327 662.2502 21.9176 -8866.8820 -63.9058 0.0000 0.0000 4054.5515 -1016.5931 308.5118 595.9502 -921.4865 43334.9588 -1002.5265 -732.9381 ENERGY: 36550 1333.1444 1830.9979 665.6332 23.9023 -8845.3153 -44.0459 0.0000 0.0000 4025.7076 -1009.9758 306.3171 1269.6867 701.0273 43288.4000 -264.8223 -82.8565 ENERGY: 36560 1353.8792 1818.7903 661.3680 26.5074 -8883.2491 -63.8382 0.0000 0.0000 4075.0118 -1011.5305 310.0687 -84.4058 126.4046 43354.9863 654.1675 752.8697 ENERGY: 36570 1371.7240 1857.1932 657.2235 23.3295 -8833.4414 -80.7566 0.0000 0.0000 3990.5078 -1014.2199 303.6388 -857.6803 -351.1074 43443.2425 -271.2892 -282.9638 ENERGY: 36580 1344.4051 1806.6135 649.7832 22.8409 -8864.7664 -75.7898 0.0000 0.0000 4103.0254 -1013.8881 312.2002 -68.1625 43.7669 43464.0158 49.9555 -7.5610 ENERGY: 36590 1361.5159 1807.2623 663.3575 24.7646 -8875.0982 -62.5694 0.0000 0.0000 4078.0913 -1002.6759 310.3030 603.3085 -333.8151 43464.8706 -160.0617 -145.9425 TIMING: 36600 CPU: 1529.26, 0.0905413/step Wall: 1529.26, 0.0905413/step, 0.0855112 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36600 1386.8869 1776.0697 666.2098 28.3703 -8888.6323 -41.9957 0.0000 0.0000 4083.5362 -989.5552 310.7173 2036.4628 -8.4347 43356.0122 -378.6932 -266.0862 WRITING COORDINATES TO DCD FILE AT STEP 36600 ENERGY: 36610 1365.5335 1782.6725 658.1432 21.9241 -8938.3020 8.9297 0.0000 0.0000 4119.2581 -981.8409 313.4354 3147.9370 352.3532 43197.5149 -205.9219 77.4061 ENERGY: 36620 1366.7569 1779.7248 668.1954 24.4828 -8924.7964 35.5241 0.0000 0.0000 4080.3827 -969.7296 310.4774 3677.8195 794.6601 43078.7490 439.7858 777.6793 ENERGY: 36630 1372.7246 1828.1597 658.3886 22.1713 -8923.2371 7.9266 0.0000 0.0000 4070.9025 -962.9638 309.7560 2360.5089 317.3598 43131.5825 -62.0169 293.7333 ENERGY: 36640 1360.6795 1788.6867 651.4908 23.5517 -8902.8839 -56.5566 0.0000 0.0000 4168.9251 -966.1065 317.2146 1180.7232 494.6086 43276.0896 422.9086 643.9902 ENERGY: 36650 1386.3258 1813.2071 655.8484 25.7437 -8815.1933 -93.6940 0.0000 0.0000 4069.9844 -957.7778 309.6861 -1094.5117 -798.7937 43473.0472 -215.1307 -175.1892 ENERGY: 36660 1373.6623 1843.4821 642.1395 22.2542 -8800.6224 -102.8410 0.0000 0.0000 4072.6519 -949.2733 309.8891 -569.7431 -235.1471 43584.3365 -607.7892 -705.8233 ENERGY: 36670 1363.9432 1871.8919 649.5017 27.2592 -8829.1858 -99.9163 0.0000 0.0000 4064.8958 -951.6102 309.2990 66.2610 -156.5489 43598.4277 -18.8614 -25.4656 ENERGY: 36680 1405.1537 1817.3637 647.9817 26.2751 -8824.1811 -76.5275 0.0000 0.0000 4057.9202 -946.0142 308.7682 324.1238 -958.4936 43564.2175 -566.9531 -536.9141 ENERGY: 36690 1372.9973 1780.3462 663.0153 25.8400 -8808.4210 -24.6097 0.0000 0.0000 4045.9551 -944.8768 307.8577 2750.4387 668.2928 43434.4830 -504.9894 -373.1685 WRITING COORDINATES TO DCD FILE AT STEP 36700 TIMING: 36700 CPU: 1538.5, 0.0924392/step Wall: 1538.5, 0.0924392/step, 0.084736 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36700 1333.7717 1790.2039 651.9074 24.9934 -8850.8759 -16.7254 0.0000 0.0000 4123.6909 -943.0339 313.7727 4014.7627 1251.3224 43391.0290 1326.5004 1615.9413 ENERGY: 36710 1378.7803 1781.9449 672.2736 27.0706 -8846.9779 -59.6414 0.0000 0.0000 4110.3881 -936.1620 312.7605 1206.6004 -1241.8012 43549.1624 -806.2661 -528.5185 ENERGY: 36720 1388.8843 1761.8217 662.2553 21.6917 -8820.3197 -34.2597 0.0000 0.0000 4078.3015 -941.6249 310.3190 2670.3443 832.3682 43545.5317 -475.4863 -193.9834 ENERGY: 36730 1383.9010 1815.1128 651.6877 26.4713 -8814.0310 -62.1935 0.0000 0.0000 4060.2263 -938.8253 308.9436 817.7970 -275.5854 43572.0442 240.6704 410.8183 ENERGY: 36740 1352.5240 1798.9309 661.9832 28.1557 -8848.0801 -38.5956 0.0000 0.0000 4118.5732 -926.5087 313.3833 -195.6856 -642.2113 43578.3675 -968.7933 -874.5114 ENERGY: 36750 1329.8126 1820.4439 663.2182 20.0671 -8884.2470 10.5253 0.0000 0.0000 4111.0360 -929.1439 312.8098 1374.1860 1122.0029 43510.0304 470.2991 491.5677 ENERGY: 36760 1387.2808 1831.6459 659.6587 24.9180 -8843.5846 -30.4404 0.0000 0.0000 4055.7998 -914.7217 308.6068 -154.3804 -677.0263 43651.9510 352.9880 356.4025 ENERGY: 36770 1367.2263 1796.7730 651.1133 24.7646 -8825.1673 -9.6073 0.0000 0.0000 4079.9662 -914.9313 310.4457 1102.6351 -117.6629 43718.4939 -737.8415 -680.0288 ENERGY: 36780 1338.0459 1812.7275 656.2770 28.8928 -8836.6862 -22.8848 0.0000 0.0000 4104.1079 -919.5199 312.2826 2644.7618 752.4848 43745.5737 383.3199 511.2223 ENERGY: 36790 1373.4658 1805.0153 654.6784 22.6644 -8877.8834 -11.0259 0.0000 0.0000 4115.4665 -917.6190 313.1469 1792.7060 -519.6141 43833.7812 -173.4819 62.7395 TIMING: 36800 CPU: 1547.63, 0.0912524/step Wall: 1547.63, 0.0912524/step, 0.0811133 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36800 1382.4121 1812.8764 659.0498 24.2972 -8868.5231 -46.9413 0.0000 0.0000 4113.5462 -923.2827 313.0008 2375.0525 124.3779 43859.0627 -745.5609 -495.2348 WRITING COORDINATES TO DCD FILE AT STEP 36800 ENERGY: 36810 1358.5089 1862.2081 664.2808 24.2588 -8868.0676 -63.1745 0.0000 0.0000 4094.5304 -927.4551 311.5539 1864.6105 174.7277 43882.7237 -5.3523 270.2347 ENERGY: 36820 1345.2297 1847.8394 680.0895 25.2476 -8801.4536 -44.8083 0.0000 0.0000 4016.0631 -931.7927 305.5833 411.2462 -753.6293 43934.4553 -509.1993 -337.9835 ENERGY: 36830 1331.6281 1810.2129 674.8005 27.3790 -8842.2388 -24.3409 0.0000 0.0000 4086.1628 -936.3964 310.9172 450.9230 -149.1530 43915.3108 -557.1843 -487.9562 ENERGY: 36840 1372.8306 1779.6056 670.0043 26.5680 -8836.0387 -27.3513 0.0000 0.0000 4082.6824 -931.6991 310.6523 481.2626 101.5605 43863.8687 124.3415 208.9072 ENERGY: 36850 1357.0216 1786.4508 656.7768 31.4655 -8858.6509 -36.1387 0.0000 0.0000 4136.3894 -926.6855 314.7389 539.5330 -281.4808 43845.5904 -104.5627 -126.9407 ENERGY: 36860 1330.5048 1822.0930 647.8005 26.4328 -8836.1332 -34.5061 0.0000 0.0000 4113.0688 -930.7393 312.9645 1910.5833 452.1707 43777.9046 41.5114 148.4175 ENERGY: 36870 1316.3786 1806.7410 661.7455 24.6455 -8814.2834 -63.0863 0.0000 0.0000 4132.5246 -935.3344 314.4448 2392.1930 306.9319 43805.6131 201.5231 385.6698 ENERGY: 36880 1348.5458 1833.4614 643.5562 21.7875 -8811.9557 -75.5971 0.0000 0.0000 4110.5952 -929.6065 312.7762 1032.1668 -1066.2637 43900.8350 -789.4791 -546.9962 ENERGY: 36890 1344.5470 1801.9770 655.5046 25.9990 -8815.0727 -56.4854 0.0000 0.0000 4107.1101 -936.4204 312.5110 2020.3614 217.4987 43817.3708 -860.5172 -587.2604 TIMING: 36900 CPU: 1556.62, 0.0898994/step Wall: 1556.62, 0.0898994/step, 0.0774134 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36900 1327.7258 1836.4552 653.2217 22.4765 -8842.1041 -49.9004 0.0000 0.0000 4117.9622 -934.1630 313.3368 1421.4386 288.2753 43749.1083 446.8238 630.6120 WRITING COORDINATES TO DCD FILE AT STEP 36900 ENERGY: 36910 1365.9306 1753.0910 673.2035 17.9647 -8827.3804 -53.4968 0.0000 0.0000 4141.7862 -928.9011 315.1496 -384.7676 -926.2586 43737.4310 -692.9211 -572.6749 ENERGY: 36920 1369.0853 1803.7139 674.7043 22.9956 -8889.2403 -40.2063 0.0000 0.0000 4127.3525 -931.5951 314.0513 1273.5864 809.6493 43592.2482 170.2802 158.7745 ENERGY: 36930 1348.1748 1823.8549 667.3064 21.2226 -8899.0416 -45.8515 0.0000 0.0000 4163.6624 -920.6721 316.8141 994.1550 244.6173 43553.6728 578.3941 654.5706 ENERGY: 36940 1343.3560 1853.5306 679.5281 17.2015 -8874.7604 -16.9945 0.0000 0.0000 4088.8547 -909.2840 311.1220 1256.5700 -192.6813 43581.2439 -328.4264 -292.0700 ENERGY: 36950 1363.3222 1796.8206 670.8723 22.6673 -8849.3848 -25.6562 0.0000 0.0000 4111.7166 -909.6419 312.8616 1741.7985 -143.6272 43558.9460 -262.5067 -123.5778 ENERGY: 36960 1390.3877 1813.4141 657.0256 24.3111 -8881.0038 -31.0858 0.0000 0.0000 4110.6535 -916.2977 312.7807 2121.4302 -104.8762 43478.5073 -365.2049 -136.3289 ENERGY: 36970 1384.7689 1812.5243 652.5393 26.4166 -8908.4404 -13.1332 0.0000 0.0000 4122.7464 -922.5781 313.7008 1938.7161 -262.2087 43386.4801 -388.5103 -190.3885 ENERGY: 36980 1353.9227 1810.6634 653.7455 20.0451 -8915.7810 14.2000 0.0000 0.0000 4141.2424 -921.9618 315.1082 2214.6184 308.6933 43219.6861 -154.3398 89.7927 ENERGY: 36990 1346.5638 1828.5220 669.6711 23.2151 -8964.2865 47.9001 0.0000 0.0000 4124.1066 -924.3078 313.8043 1695.1432 110.8334 43141.9329 107.7051 249.7956 TIMING: 37000 CPU: 1565.91, 0.0929401/step Wall: 1565.91, 0.0929401/step, 0.0774501 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37000 1339.8521 1840.9963 668.6447 22.2627 -8958.2707 44.0525 0.0000 0.0000 4127.2004 -915.2620 314.0397 1566.5772 362.3180 43096.2416 4.5651 159.8778 WRITING COORDINATES TO DCD FILE AT STEP 37000 ENERGY: 37010 1360.4733 1845.0927 664.4260 23.0965 -8917.0005 2.1531 0.0000 0.0000 4103.6113 -918.1477 312.2448 2041.6675 894.7169 43123.4920 771.5128 834.9202 ENERGY: 37020 1344.2941 1778.4318 668.7586 24.2029 -8791.3127 -96.9247 0.0000 0.0000 4159.9507 -912.5993 316.5317 -320.3916 -1541.4993 43319.5408 -678.6893 -635.5493 ENERGY: 37030 1302.1335 1799.4054 670.3274 23.9080 -8764.5440 -106.5293 0.0000 0.0000 4166.8936 -908.4054 317.0600 1718.6945 15.3670 43286.3439 -1043.4359 -949.7992 ENERGY: 37040 1315.6768 1829.1443 678.4375 27.1097 -8772.3349 -97.0134 0.0000 0.0000 4107.6383 -911.3417 312.5512 2931.7993 791.7895 43210.4340 694.2815 827.9126 ENERGY: 37050 1351.4666 1793.8675 673.7652 23.7560 -8754.2021 -87.7131 0.0000 0.0000 4080.8457 -918.2143 310.5126 2169.0169 -186.8324 43266.3295 -144.7133 93.7377 ENERGY: 37060 1323.4698 1774.5336 677.6514 23.8384 -8720.7835 -87.7780 0.0000 0.0000 4093.8186 -915.2497 311.4997 1919.4269 -336.4574 43302.3878 -771.8974 -574.4659 ENERGY: 37070 1353.5095 1830.6202 670.2776 22.6494 -8756.2570 -88.0819 0.0000 0.0000 4041.1383 -926.1438 307.4912 1407.7901 -383.3355 43256.0510 -426.2688 -199.0689 ENERGY: 37080 1339.8809 1847.3255 671.7344 24.8484 -8780.1475 -84.9524 0.0000 0.0000 4060.7369 -920.5738 308.9825 1328.1075 -14.0830 43110.9822 -657.1149 -469.4739 ENERGY: 37090 1342.9976 1776.2548 682.3683 23.3945 -8787.8374 -63.8541 0.0000 0.0000 4106.0454 -920.6310 312.4300 1517.9692 738.7151 42983.2904 518.0590 604.4546 TIMING: 37100 CPU: 1575.09, 0.0918491/step Wall: 1575.09, 0.0918491/step, 0.0739895 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37100 1346.3536 1790.6574 670.9152 21.5293 -8770.6624 -74.4137 0.0000 0.0000 4098.2351 -917.3855 311.8357 829.0859 98.3422 42967.1497 273.5390 326.2918 WRITING COORDINATES TO DCD FILE AT STEP 37100 ENERGY: 37110 1360.8134 1804.7325 673.7682 23.0532 -8754.8870 -83.3524 0.0000 0.0000 4052.7673 -923.1049 308.3761 1989.7026 957.8572 42967.8706 496.2477 513.8940 ENERGY: 37120 1357.2099 1835.1733 667.0065 23.2995 -8721.8682 -111.3474 0.0000 0.0000 4032.6895 -917.8368 306.8484 1203.1910 -322.0705 43128.6872 222.6613 334.5504 ENERGY: 37130 1357.3082 1856.7500 657.9164 27.5686 -8728.6439 -139.7772 0.0000 0.0000 4061.4805 -907.3976 309.0391 1781.6813 -389.8763 43245.9533 -598.8368 -467.8598 ENERGY: 37140 1334.4438 1782.8374 658.3550 27.6073 -8709.8781 -117.8762 0.0000 0.0000 4114.5266 -909.9841 313.0754 1969.8055 -441.3611 43307.0732 -687.1679 -499.9454 ENERGY: 37150 1351.4627 1821.5844 664.9272 23.8979 -8775.4865 -77.7240 0.0000 0.0000 4087.1220 -904.2163 310.9901 1839.5181 -740.1387 43263.6858 -703.7345 -476.7752 ENERGY: 37160 1362.0790 1812.9480 648.2972 20.9664 -8828.7631 -28.8617 0.0000 0.0000 4110.1344 -903.1999 312.7412 2322.1210 153.3976 43059.5579 -611.4461 -377.7901 ENERGY: 37170 1358.2345 1833.8185 655.4545 24.3606 -8832.1059 7.0885 0.0000 0.0000 4053.0925 -900.0568 308.4008 2665.4909 1032.7209 42925.4286 454.4834 669.0201 ENERGY: 37180 1332.0279 1808.2653 652.6881 23.5137 -8884.8170 4.4462 0.0000 0.0000 4168.3970 -895.4789 317.1744 1250.1028 60.0930 42924.5757 623.1113 707.0468 ENERGY: 37190 1342.3099 1770.7929 655.2036 23.9203 -8860.8782 -22.3105 0.0000 0.0000 4190.4119 -900.5501 318.8495 941.8047 -163.2233 42954.5782 -347.9960 -275.8376 TIMING: 37200 CPU: 1584.27, 0.091776/step Wall: 1584.27, 0.091776/step, 0.0713813 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37200 1365.1377 1794.0463 660.8962 22.8043 -8869.0613 -58.9015 0.0000 0.0000 4193.5163 -891.5621 319.0857 1640.6681 435.3596 42949.1867 69.8264 140.9617 WRITING COORDINATES TO DCD FILE AT STEP 37200 ENERGY: 37210 1374.3557 1794.0936 676.4932 29.1956 -8818.9402 -45.9240 0.0000 0.0000 4100.3709 -890.3552 311.9983 1444.4870 -61.5514 42966.7177 -10.5858 80.7723 ENERGY: 37220 1347.8768 1822.6915 670.9305 28.7589 -8790.1164 -88.5429 0.0000 0.0000 4109.4354 -898.9662 312.6880 2812.3050 783.1764 42997.1504 206.9580 339.5528 ENERGY: 37230 1330.7328 1795.5295 663.7747 26.4565 -8743.2403 -134.6539 0.0000 0.0000 4155.3681 -906.0325 316.1830 1924.9628 -291.7056 43092.2270 101.3293 297.8466 ENERGY: 37240 1341.3040 1796.7255 664.6079 24.4605 -8705.3560 -147.4952 0.0000 0.0000 4120.2298 -905.5235 313.5093 1875.6837 -177.0658 43129.4781 -894.0216 -655.8951 ENERGY: 37250 1358.4291 1778.1812 653.0461 19.8519 -8727.4184 -114.0275 0.0000 0.0000 4139.9162 -892.0215 315.0073 2283.9285 656.8673 43096.0550 228.2040 381.1514 ENERGY: 37260 1339.2111 1813.4548 682.8361 26.0042 -8813.5680 -94.7759 0.0000 0.0000 4147.2434 -899.5943 315.5648 669.0363 -587.1335 43127.9090 -278.8121 -112.1343 ENERGY: 37270 1329.7065 1802.2952 685.1518 21.0381 -8779.0745 -48.0423 0.0000 0.0000 4083.9356 -904.9897 310.7477 1313.7160 169.2949 43067.8839 -467.3070 -376.1624 ENERGY: 37280 1334.5752 1792.3565 664.2445 34.5409 -8788.6128 -48.7895 0.0000 0.0000 4112.8366 -898.8485 312.9468 2038.0449 1113.0618 42994.9667 846.1930 955.1573 ENERGY: 37290 1354.5206 1754.1537 666.9780 31.9625 -8778.0080 -62.8061 0.0000 0.0000 4133.2815 -899.9179 314.5024 1411.7352 179.4736 43080.7346 302.2755 360.6318 TIMING: 37300 CPU: 1593.41, 0.0913542/step Wall: 1593.41, 0.0913542/step, 0.0685157 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37300 1329.3786 1812.9081 672.8294 25.8290 -8745.8295 -86.7242 0.0000 0.0000 4091.3196 -900.2890 311.3095 1584.9680 78.1873 43216.7524 -70.4504 17.6225 WRITING COORDINATES TO DCD FILE AT STEP 37300 ENERGY: 37310 1310.9523 1791.2372 682.1249 26.7995 -8753.2254 -129.2619 0.0000 0.0000 4168.7723 -902.6011 317.2029 1710.4031 -132.6477 43324.4643 -225.5553 -39.3553 ENERGY: 37320 1324.4159 1769.1566 676.5466 23.3765 -8737.3480 -100.0910 0.0000 0.0000 4146.7275 -897.2160 315.5255 1518.2287 -333.2083 43376.2920 -585.8527 -440.3732 ENERGY: 37330 1336.0988 1736.6599 663.2431 18.1068 -8693.8213 -108.7399 0.0000 0.0000 4150.5318 -897.9207 315.8150 1998.7551 148.0095 43337.2384 -244.7891 -76.6981 ENERGY: 37340 1340.0801 1798.7316 666.7733 26.0389 -8763.6613 -110.1545 0.0000 0.0000 4151.7556 -890.4363 315.9081 1510.1275 -355.1661 43323.5332 -90.1640 30.1936 ENERGY: 37350 1324.3386 1772.1374 675.6087 26.7496 -8736.4700 -84.5348 0.0000 0.0000 4124.4874 -897.6831 313.8333 1638.6950 -271.4532 43316.8409 -564.9822 -396.4449 ENERGY: 37360 1338.6101 1774.2047 664.3132 20.6197 -8759.3402 -99.0583 0.0000 0.0000 4166.4688 -894.1821 317.0277 1910.8133 140.4870 43231.4372 -213.0360 -40.8982 ENERGY: 37370 1353.1093 1804.7638 674.0111 28.0998 -8777.0350 -59.6343 0.0000 0.0000 4090.7894 -885.8958 311.2692 1519.8329 -32.6985 43165.8504 -79.4369 102.8239 ENERGY: 37380 1334.8605 1784.8204 660.3942 19.7927 -8854.7669 -18.9857 0.0000 0.0000 4176.3653 -897.5195 317.7807 1260.1167 -30.1317 43070.7074 -291.8517 -125.9233 ENERGY: 37390 1332.6909 1793.2848 659.4947 24.1173 -8860.4366 -25.5140 0.0000 0.0000 4174.8516 -901.5112 317.6655 2164.0255 1059.0357 42981.2723 432.2514 550.4076 TIMING: 37400 CPU: 1602.44, 0.0903161/step Wall: 1602.44, 0.0903161/step, 0.0652283 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37400 1349.1039 1756.8843 669.3274 24.4053 -8770.2633 -82.2584 0.0000 0.0000 4148.9706 -903.8301 315.6962 252.6658 -762.5062 43049.3029 139.1375 228.7765 WRITING COORDINATES TO DCD FILE AT STEP 37400 ENERGY: 37410 1343.1348 1763.7499 662.7155 23.7392 -8781.3085 -97.0910 0.0000 0.0000 4188.8479 -896.2121 318.7305 623.2837 -690.4670 43031.1587 -939.4752 -856.5757 ENERGY: 37420 1333.4501 1769.4512 680.6210 21.0989 -8843.5132 -42.6791 0.0000 0.0000 4183.5786 -897.9924 318.3296 2124.9189 596.0239 42893.9559 -167.6471 -23.9742 ENERGY: 37430 1363.5902 1793.7260 664.1858 27.1507 -8779.8922 -56.1521 0.0000 0.0000 4101.4435 -885.9482 312.0799 2771.6770 1158.0943 42890.7336 714.7454 926.0034 ENERGY: 37440 1333.6475 1788.5573 654.0037 21.0114 -8735.2363 -97.5632 0.0000 0.0000 4144.8860 -890.6935 315.3854 1368.0606 -156.1202 43072.5912 350.7548 469.5934 ENERGY: 37450 1355.9350 1788.0914 653.7017 28.0807 -8728.9155 -109.3471 0.0000 0.0000 4117.3690 -895.0846 313.2917 704.5163 -701.4720 43198.1469 -722.4326 -528.1512 ENERGY: 37460 1330.5434 1791.6264 644.3175 24.8546 -8718.5659 -150.8491 0.0000 0.0000 4185.4187 -892.6544 318.4696 1039.5948 -310.3391 43178.7571 -806.1903 -680.0359 ENERGY: 37470 1389.4508 1789.9703 642.3738 20.5699 -8758.8754 -120.5903 0.0000 0.0000 4148.1556 -888.9455 315.6342 1283.7271 84.7689 43084.3877 -200.1188 -52.3548 ENERGY: 37480 1380.4138 1801.3775 639.5494 19.8019 -8792.2991 -86.5264 0.0000 0.0000 4142.6251 -895.0579 315.2134 1511.5592 161.5112 42976.9216 -60.9244 80.7516 ENERGY: 37490 1358.5670 1799.3893 651.0337 30.1170 -8828.5686 -64.5900 0.0000 0.0000 4159.4367 -894.6149 316.4926 1574.4933 326.9230 42927.2466 -27.3979 113.5237 TIMING: 37500 CPU: 1611.56, 0.09118/step Wall: 1611.56, 0.09118/step, 0.0633194 hours remaining, 11392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37500 1392.1737 1757.8893 634.7630 23.4111 -8806.7477 -83.8241 0.0000 0.0000 4189.3950 -892.9398 318.7721 1779.7072 442.9829 42946.9037 338.8624 484.5455 WRITING COORDINATES TO DCD FILE AT STEP 37500 ENERGY: 37510 1363.7636 1812.0791 640.1694 25.0325 -8758.1004 -95.6162 0.0000 0.0000 4114.5285 -898.1434 313.0755 1439.2474 79.7763 43044.2359 253.7542 356.3246 ENERGY: 37520 1366.3176 1794.5055 651.9431 21.8845 -8725.3691 -112.2737 0.0000 0.0000 4101.8625 -901.1296 312.1118 721.1824 -775.6253 43188.8331 -873.2050 -704.4961 ENERGY: 37530 1408.7863 1823.6235 655.2317 30.9440 -8787.8094 -96.9030 0.0000 0.0000 4061.3684 -904.7585 309.0306 1106.5979 -387.0259 43177.9330 -642.6554 -472.1238 ENERGY: 37540 1371.8032 1804.2259 651.9600 27.7491 -8810.2809 -64.3820 0.0000 0.0000 4114.3661 -904.5587 313.0632 1800.9929 435.6236 43103.4173 -130.7980 87.4289 ENERGY: 37550 1375.1252 1808.3330 651.4929 22.5854 -8805.2147 -74.0046 0.0000 0.0000 4123.5239 -898.1588 313.7600 986.3728 -68.9743 43094.4294 27.8389 183.0847 ENERGY: 37560 1387.7602 1731.0209 665.0409 22.1093 -8784.5621 -57.7515 0.0000 0.0000 4142.5670 -893.8154 315.2090 653.3700 -203.4237 43053.3786 -604.9666 -496.8682 ENERGY: 37570 1360.9647 1792.1257 671.9319 19.7688 -8827.5373 -88.2965 0.0000 0.0000 4171.0778 -899.9649 317.3784 1267.5823 497.1296 42984.4663 155.8882 271.6092 ENERGY: 37580 1363.5797 1788.0131 662.2182 24.3947 -8794.7215 -92.8675 0.0000 0.0000 4141.5911 -907.7922 315.1347 622.1468 -208.8197 42989.1539 81.6152 177.9288 ENERGY: 37590 1372.3419 1799.4897 651.2698 25.7018 -8776.2206 -82.0063 0.0000 0.0000 4100.0368 -909.3870 311.9728 963.6171 -45.0410 42995.7532 -395.6367 -276.4353 TIMING: 37600 CPU: 1620.81, 0.0925435/step Wall: 1620.81, 0.0925435/step, 0.0616957 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37600 1348.9204 1814.7089 670.9543 24.7857 -8793.7810 -72.2229 0.0000 0.0000 4088.4592 -918.1754 311.0919 1526.2101 318.5721 42999.6587 -6.7091 121.5576 WRITING COORDINATES TO DCD FILE AT STEP 37600 ENERGY: 37610 1342.7000 1790.6644 675.0003 22.0389 -8826.8440 -66.9022 0.0000 0.0000 4137.9139 -925.4287 314.8549 1289.9456 -55.6708 43025.6464 37.4081 236.9880 ENERGY: 37620 1345.0123 1803.9413 673.3053 17.0779 -8786.6341 -105.3459 0.0000 0.0000 4122.3416 -930.3016 313.6700 866.3393 -390.2412 43096.5095 -601.5984 -466.8553 ENERGY: 37630 1370.8586 1763.0979 664.5265 25.4757 -8741.8395 -123.9247 0.0000 0.0000 4117.2601 -924.5454 313.2834 1144.2977 111.8634 43119.4281 -215.7889 -78.1737 ENERGY: 37640 1354.0654 1794.2004 654.9125 19.4465 -8710.9627 -125.8425 0.0000 0.0000 4093.0923 -921.0881 311.4444 1142.9250 -277.3366 43147.9976 -86.3671 12.7867 ENERGY: 37650 1334.5558 1817.3943 647.5739 22.8905 -8774.8517 -99.1461 0.0000 0.0000 4136.6906 -914.8926 314.7618 1650.5265 68.8907 43122.5888 -491.5468 -327.6516 ENERGY: 37660 1362.0978 1814.1729 651.4116 22.3763 -8761.8873 -83.9205 0.0000 0.0000 4092.0176 -903.7316 311.3627 2517.7057 837.6085 43142.3431 726.9539 925.1306 ENERGY: 37670 1347.5680 1780.4975 646.9362 28.3638 -8740.6743 -89.7504 0.0000 0.0000 4109.0295 -918.0297 312.6571 938.6349 -606.8455 43282.6420 -154.8505 5.7238 ENERGY: 37680 1351.5165 1829.3439 625.7516 25.4119 -8754.2171 -73.7151 0.0000 0.0000 4068.0964 -927.8117 309.5425 1339.1586 65.1792 43330.3499 -890.0321 -667.3002 ENERGY: 37690 1353.7485 1845.4853 632.9102 20.8093 -8741.7749 -101.2925 0.0000 0.0000 4068.2915 -921.8226 309.5573 998.0006 83.5775 43341.9572 260.9948 424.6968 TIMING: 37700 CPU: 1630.07, 0.0925795/step Wall: 1630.07, 0.0925795/step, 0.059148 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37700 1362.9837 1752.3674 649.2889 26.0343 -8685.7322 -149.4047 0.0000 0.0000 4128.2643 -916.1982 314.1207 -534.2766 -1164.8260 43360.2746 -1041.3370 -924.7656 WRITING COORDINATES TO DCD FILE AT STEP 37700 ENERGY: 37710 1352.3997 1791.4595 654.6058 27.7793 -8743.1800 -96.7956 0.0000 0.0000 4100.4212 -913.3101 312.0021 1950.5896 1243.0899 43207.7661 72.4673 128.9338 ENERGY: 37720 1396.4199 1798.0660 637.1412 27.8211 -8757.1031 -90.6867 0.0000 0.0000 4075.6013 -912.7404 310.1135 1096.6557 15.8422 43224.5261 1024.6927 1124.0515 ENERGY: 37730 1385.0303 1855.9031 635.1350 20.2590 -8713.3694 -115.6790 0.0000 0.0000 4024.4367 -908.2843 306.2204 692.0667 -720.1562 43273.6894 -870.5238 -687.7201 ENERGY: 37740 1337.3911 1799.1379 656.8594 18.4916 -8724.1574 -113.7561 0.0000 0.0000 4123.4764 -902.5570 313.7564 1317.4002 -63.2838 43250.2872 -426.6326 -323.2227 ENERGY: 37750 1348.0494 1784.7950 658.2408 29.2902 -8726.0861 -104.7205 0.0000 0.0000 4104.0879 -906.3434 312.2811 1122.6996 -122.4083 43205.4418 -282.0256 -116.5854 ENERGY: 37760 1342.5783 1833.9413 657.1155 24.3284 -8770.1420 -85.5331 0.0000 0.0000 4086.7031 -911.0086 310.9583 1284.4809 -337.1469 43117.2839 -294.0192 -230.2155 ENERGY: 37770 1367.7085 1845.7344 643.3324 29.1333 -8811.9865 -44.8067 0.0000 0.0000 4056.6147 -914.2700 308.6688 2704.7461 1049.4528 43001.2927 199.0773 384.9763 ENERGY: 37780 1378.5347 1799.8515 659.8859 24.0499 -8826.4315 -57.9470 0.0000 0.0000 4104.9187 -917.1379 312.3443 2501.8467 580.8915 43056.3038 1126.9770 1312.7165 ENERGY: 37790 1373.5280 1755.3307 667.9347 21.6607 -8740.8844 -82.3222 0.0000 0.0000 4094.1991 -910.5534 311.5287 1302.2686 -618.4748 43204.8202 -450.5608 -336.4513 TIMING: 37800 CPU: 1639.31, 0.0924173/step Wall: 1639.31, 0.0924173/step, 0.0564772 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37800 1341.6491 1830.1548 654.9644 20.3351 -8754.7691 -72.9270 0.0000 0.0000 4068.2721 -912.3206 309.5559 1794.5980 -246.6460 43251.5522 -809.9246 -601.3250 WRITING COORDINATES TO DCD FILE AT STEP 37800 ENERGY: 37810 1351.9820 1830.0329 652.4985 28.1852 -8769.5214 -82.0204 0.0000 0.0000 4084.5184 -904.3249 310.7920 1756.5616 35.0905 43212.2675 -168.5995 0.2657 ENERGY: 37820 1345.3452 1774.0540 644.0055 19.8801 -8736.1198 -85.9648 0.0000 0.0000 4137.2132 -901.5867 314.8016 1301.4051 -46.4883 43172.0330 -272.5743 -104.2044 ENERGY: 37830 1332.1353 1826.7631 641.9793 27.2810 -8767.7924 -75.3319 0.0000 0.0000 4107.5907 -907.3748 312.5476 1686.0327 371.0563 43150.4393 162.6092 221.2744 ENERGY: 37840 1351.4509 1805.1394 641.5041 24.0883 -8768.9961 -79.3429 0.0000 0.0000 4119.2645 -906.8919 313.4359 1318.1153 -18.8723 43188.0754 -5.4876 102.5810 ENERGY: 37850 1366.3853 1810.5389 650.6814 28.2637 -8741.7234 -127.0915 0.0000 0.0000 4118.7690 -894.1765 313.3982 1756.6717 324.1965 43229.9805 75.5250 186.5999 ENERGY: 37860 1382.9945 1760.7836 650.9885 31.1776 -8662.5262 -147.2004 0.0000 0.0000 4097.1009 -886.6813 311.7494 899.0223 -684.2684 43333.4132 -255.4712 -188.9945 ENERGY: 37870 1320.8763 1801.8412 634.1729 23.3878 -8767.7330 -122.0563 0.0000 0.0000 4221.0545 -888.4566 321.1811 1195.1618 -869.4428 43319.0732 -1054.5145 -940.6315 ENERGY: 37880 1319.6566 1862.0102 647.8650 33.2114 -8845.6965 -57.1803 0.0000 0.0000 4143.8653 -896.2683 315.3078 3004.8682 723.7131 43128.5034 -278.3756 -89.6957 ENERGY: 37890 1343.5772 1798.6784 628.5861 20.8438 -8847.4893 -31.4463 0.0000 0.0000 4190.1333 -897.1168 318.8283 1977.9055 61.5234 43055.4677 338.9690 555.4506 TIMING: 37900 CPU: 1648.66, 0.0934553/step Wall: 1648.66, 0.0934553/step, 0.0545156 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37900 1373.5766 1817.3508 648.0310 28.7666 -8849.0181 -17.1444 0.0000 0.0000 4107.9170 -890.5206 312.5724 1491.4219 -84.1682 43052.1673 -319.1937 -202.1331 WRITING COORDINATES TO DCD FILE AT STEP 37900 ENERGY: 37910 1352.3411 1825.4714 652.4088 29.3496 -8823.0106 -38.3136 0.0000 0.0000 4104.4230 -897.3304 312.3066 1960.4110 329.3652 43041.3339 187.5644 249.5541 ENERGY: 37920 1328.2252 1901.5259 640.8529 22.1020 -8926.7824 -43.0418 0.0000 0.0000 4179.1294 -897.9889 317.9910 1914.2172 281.3448 43097.3518 21.3863 193.3035 ENERGY: 37930 1366.2590 1765.0151 654.6391 27.5877 -8854.2664 -31.9970 0.0000 0.0000 4174.9178 -897.8448 317.6706 831.6279 -635.9854 43171.2096 -191.1387 -56.4647 ENERGY: 37940 1361.6390 1801.5310 650.3735 18.1444 -8796.9890 -28.4363 0.0000 0.0000 4091.4957 -902.2418 311.3229 1739.9085 287.4483 43173.8699 -670.7738 -602.3248 ENERGY: 37950 1384.0183 1766.1518 649.4185 25.3464 -8824.1424 -41.2450 0.0000 0.0000 4137.6309 -902.8215 314.8334 3110.1849 1152.0105 43184.4309 917.0511 1019.4469 ENERGY: 37960 1356.4368 1841.2488 659.1705 27.8747 -8788.4359 -120.4592 0.0000 0.0000 4105.6779 -918.4862 312.4021 1337.0365 -994.8608 43361.1534 -377.8014 -153.1106 ENERGY: 37970 1318.5010 1777.0190 667.3111 21.2534 -8691.2893 -138.8560 0.0000 0.0000 4123.7455 -922.3154 313.7768 1709.1752 -390.2691 43370.8878 -1135.3926 -869.1935 ENERGY: 37980 1367.1335 1789.7380 664.0043 24.5747 -8681.1887 -146.5770 0.0000 0.0000 4052.1060 -930.2091 308.3258 1489.0456 193.4982 43281.2619 -201.0286 7.2086 ENERGY: 37990 1365.9522 1738.1740 653.1348 21.1098 -8731.6232 -80.6650 0.0000 0.0000 4089.1601 -944.7574 311.1452 516.5042 -196.7258 43237.8928 -182.3223 -79.6632 TIMING: 38000 CPU: 1657.8, 0.0914237/step Wall: 1657.8, 0.0914237/step, 0.0507909 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38000 1333.0843 1818.7523 665.4676 19.0056 -8787.4180 -44.9199 0.0000 0.0000 4046.8972 -949.1309 307.9294 1084.3482 479.4339 43207.0716 237.4195 292.8631 WRITING COORDINATES TO DCD FILE AT STEP 38000 ENERGY: 38010 1337.6600 1763.4697 658.1672 28.9620 -8772.8950 -42.2501 0.0000 0.0000 4088.9104 -937.9758 311.1262 631.1149 -119.4936 43237.9695 -45.9579 10.8279 ENERGY: 38020 1340.7709 1745.8256 660.6911 20.3720 -8785.8268 -78.5464 0.0000 0.0000 4159.5261 -937.1874 316.4994 1683.1402 452.3939 43276.9195 143.9080 203.1751 ENERGY: 38030 1353.1011 1797.9514 667.1509 27.6997 -8781.6942 -93.7770 0.0000 0.0000 4097.1607 -932.4073 311.7540 1949.6001 158.4601 43328.7169 -0.2944 124.7997 ENERGY: 38040 1368.4104 1815.1890 648.4343 24.7728 -8753.3954 -101.8959 0.0000 0.0000 4066.8821 -931.6028 309.4501 1905.8492 -282.7731 43423.3499 -223.6390 35.0061 ENERGY: 38050 1334.2467 1781.2884 671.9375 36.3748 -8790.2059 -113.3072 0.0000 0.0000 4163.4597 -916.2061 316.7987 1095.5940 -895.3788 43475.9390 -1139.9132 -880.0235 ENERGY: 38060 1338.5227 1741.9819 665.6320 23.2306 -8769.2118 -72.0846 0.0000 0.0000 4164.7785 -907.1508 316.8991 1947.3245 586.2210 43387.6543 -260.2126 -33.8285 ENERGY: 38070 1373.0633 1820.3787 667.5787 27.2715 -8779.7813 -95.7072 0.0000 0.0000 4082.8094 -904.3870 310.6620 1076.5052 288.2786 43377.0511 375.2027 515.5815 ENERGY: 38080 1384.7904 1824.1883 663.7418 27.4321 -8804.6900 -89.8135 0.0000 0.0000 4090.3223 -904.0286 311.2337 -801.9834 -964.1930 43409.2952 -518.6711 -410.6540 ENERGY: 38090 1352.4742 1803.7347 655.9432 26.4972 -8792.1871 -69.9263 0.0000 0.0000 4109.4339 -914.0303 312.6879 422.9469 249.6441 43320.3171 -392.3452 -378.4172 TIMING: 38100 CPU: 1667.11, 0.0930653/step Wall: 1667.11, 0.0930653/step, 0.0491178 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38100 1361.6749 1809.4246 661.2911 24.3068 -8837.6248 -64.0029 0.0000 0.0000 4115.5852 -929.3451 313.1559 670.3880 -62.8683 43299.9975 259.5952 282.9350 WRITING COORDINATES TO DCD FILE AT STEP 38100 ENERGY: 38110 1352.2126 1811.3368 666.7373 22.5618 -8851.8628 -47.7230 0.0000 0.0000 4121.5414 -925.1960 313.6091 2291.3697 796.2156 43313.2802 281.1989 399.4278 ENERGY: 38120 1398.2506 1828.4105 658.0918 25.1374 -8811.9683 -111.5554 0.0000 0.0000 4099.1190 -914.5144 311.9030 673.4329 -1212.1700 43462.4307 -451.8228 -224.5438 ENERGY: 38130 1372.1253 1758.4187 657.3729 21.6072 -8772.7458 -88.5562 0.0000 0.0000 4137.7389 -914.0391 314.8416 970.8286 -793.9942 43427.9724 -1471.9859 -1208.5710 ENERGY: 38140 1319.4046 1816.5007 660.0992 26.4375 -8843.1668 -67.8004 0.0000 0.0000 4159.1559 -929.3694 316.4712 1745.0998 272.4195 43231.5855 -385.3800 -138.0526 ENERGY: 38150 1364.5930 1822.6947 665.6336 23.3565 -8935.8167 -18.7395 0.0000 0.0000 4157.6465 -920.6319 316.3564 1203.1582 502.9829 43100.3510 179.5244 375.2406 ENERGY: 38160 1383.5540 1772.9094 662.2080 27.3423 -8932.4482 30.4912 0.0000 0.0000 4143.3813 -912.5620 315.2709 1068.4437 1024.5731 43045.5138 848.2233 970.1916 ENERGY: 38170 1368.1763 1790.2970 661.0119 22.0363 -8827.0453 -34.1966 0.0000 0.0000 4102.1330 -917.5874 312.1323 196.0339 212.2699 43146.1592 616.0616 585.5898 ENERGY: 38180 1344.0407 1806.3673 656.0330 25.3030 -8812.1264 -65.9532 0.0000 0.0000 4129.6748 -916.6609 314.2280 261.8839 -474.1497 43300.5477 -455.5983 -433.3958 ENERGY: 38190 1305.8049 1810.2511 655.2744 20.8902 -8847.4470 -95.3646 0.0000 0.0000 4228.9139 -921.6772 321.7791 1983.6399 269.2983 43352.0682 14.1169 103.2077 TIMING: 38200 CPU: 1676.28, 0.0917489/step Wall: 1676.28, 0.0917489/step, 0.0458745 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38200 1352.1411 1785.8063 660.3955 25.3862 -8804.7010 -105.5093 0.0000 0.0000 4170.0059 -916.4752 317.2968 1826.4552 -298.1154 43473.9968 -340.5876 -78.9860 WRITING COORDINATES TO DCD FILE AT STEP 38200 ENERGY: 38210 1358.7453 1760.9896 662.4680 23.9687 -8758.9025 -97.1392 0.0000 0.0000 4139.1641 -910.7061 314.9500 2311.8979 45.4393 43505.0097 -331.6637 -79.5197 ENERGY: 38220 1337.3505 1784.7216 656.5948 22.5042 -8753.0648 -106.4665 0.0000 0.0000 4135.6184 -922.7418 314.6803 1497.0364 -437.1023 43525.8471 -753.7272 -502.4037 ENERGY: 38230 1311.0251 1791.4374 651.1132 27.1124 -8756.5640 -125.8585 0.0000 0.0000 4177.7090 -924.0256 317.8829 1653.6407 431.1929 43491.9323 -285.3434 -25.7702 ENERGY: 38240 1341.9083 1761.0733 652.5085 27.0314 -8748.6280 -110.6431 0.0000 0.0000 4144.6562 -932.0933 315.3679 667.8404 345.8736 43472.8245 465.8171 570.2922 ENERGY: 38250 1373.2953 1780.2983 656.2144 29.3705 -8715.9974 -120.4982 0.0000 0.0000 4066.9931 -930.3240 309.4585 -235.7820 -132.5515 43475.3268 -85.6218 -55.7783 ENERGY: 38260 1387.3736 1816.8309 651.8095 26.4823 -8773.0095 -104.3316 0.0000 0.0000 4053.6970 -941.1478 308.4468 180.8397 -52.9779 43455.1144 12.3122 -22.8098 ENERGY: 38270 1342.9020 1818.6776 639.9039 20.8656 -8765.2231 -104.9177 0.0000 0.0000 4105.1873 -942.6045 312.3647 384.4737 -299.7796 43437.4209 -330.8434 -236.1774 ENERGY: 38280 1345.9933 1788.1310 650.2049 23.1802 -8747.2035 -113.8496 0.0000 0.0000 4107.1313 -946.4124 312.5127 1598.8296 129.1115 43388.0044 39.5518 125.1685 ENERGY: 38290 1346.7837 1773.7184 645.6315 15.7666 -8749.2124 -137.3719 0.0000 0.0000 4152.7326 -951.9517 315.9825 2071.4444 208.4383 43337.3856 -81.1655 79.7655 TIMING: 38300 CPU: 1685.61, 0.0932456/step Wall: 1685.61, 0.0932456/step, 0.0440326 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38300 1374.9953 1781.7736 654.6431 26.9658 -8744.4988 -123.3100 0.0000 0.0000 4081.3881 -948.0428 310.5539 1717.1259 -602.4342 43291.6563 -240.2222 -6.0279 WRITING COORDINATES TO DCD FILE AT STEP 38300 ENERGY: 38310 1357.4042 1877.1126 665.3011 26.0327 -8849.7389 -109.7064 0.0000 0.0000 4088.2411 -945.3535 311.0753 1633.6910 -390.8027 43221.3620 -940.8098 -692.1739 ENERGY: 38320 1341.8765 1791.4989 651.8539 29.5412 -8855.0639 -53.4236 0.0000 0.0000 4153.5419 -940.1751 316.0441 2230.2614 870.4904 43061.4448 277.1866 586.1721 ENERGY: 38330 1348.2184 1849.6229 659.5886 22.2377 -8906.6547 -21.1873 0.0000 0.0000 4095.1286 -953.0459 311.5994 76.9126 -243.9346 43050.0175 -11.8648 134.6602 ENERGY: 38340 1333.4184 1791.0857 656.3851 27.3203 -8882.8814 -3.6797 0.0000 0.0000 4120.8548 -957.4968 313.5569 33.1477 292.0198 43020.5212 -85.5844 -19.9380 ENERGY: 38350 1369.1998 1809.4834 649.0574 23.5617 -8903.1765 -20.9403 0.0000 0.0000 4123.8703 -948.9442 313.7863 1067.9195 1320.5330 43044.7838 1103.6616 1074.5183 ENERGY: 38360 1360.2367 1765.9699 648.2263 25.2059 -8842.3944 -67.7595 0.0000 0.0000 4159.7649 -950.7502 316.5176 -993.1120 -1395.6498 43274.1370 -140.6182 -151.9666 ENERGY: 38370 1329.6850 1828.6878 658.8537 19.1993 -8775.4984 -108.4893 0.0000 0.0000 4093.1311 -954.4309 311.4474 1224.3536 -176.4569 43291.9240 -1034.4491 -940.6421 ENERGY: 38380 1347.5784 1843.9750 663.4110 24.3564 -8810.4483 -129.7526 0.0000 0.0000 4101.4742 -959.4059 312.0822 2284.5195 315.5330 43249.5462 100.4975 351.7112 ENERGY: 38390 1358.5634 1834.8209 635.5250 30.3453 -8751.0627 -132.1111 0.0000 0.0000 4070.4641 -953.4551 309.7226 1287.2325 -427.5003 43260.0011 -619.2878 -285.6390 TIMING: 38400 CPU: 1695.06, 0.0945869/step Wall: 1695.06, 0.0945869/step, 0.0420386 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38400 1344.1184 1813.2180 645.5599 29.9997 -8787.0415 -84.5984 0.0000 0.0000 4081.9598 -956.7841 310.5974 1346.6689 433.8874 43199.6263 -367.7126 -119.9183 WRITING COORDINATES TO DCD FILE AT STEP 38400 ENERGY: 38410 1391.2278 1782.6507 659.4767 27.7775 -8811.7189 -83.0502 0.0000 0.0000 4086.9104 -946.7259 310.9740 11.3587 24.7453 43206.2813 171.5981 337.4803 ENERGY: 38420 1400.7105 1806.5922 640.5792 25.6979 -8853.1260 -42.4445 0.0000 0.0000 4067.1234 -954.8673 309.4684 -868.2514 -511.2729 43202.9094 -479.2552 -431.5465 ENERGY: 38430 1368.7332 1783.4945 655.9707 21.5617 -8865.0450 -4.3305 0.0000 0.0000 4086.7269 -952.8885 310.9601 1066.9006 1351.0623 43170.0498 784.8175 803.6998 ENERGY: 38440 1384.7141 1795.9576 638.1273 22.9170 -8831.5975 -40.6123 0.0000 0.0000 4080.1519 -950.3418 310.4598 -969.0528 -1228.5029 43348.2363 118.3526 182.9378 ENERGY: 38450 1363.9079 1841.3394 641.4741 25.1925 -8838.5501 -34.2797 0.0000 0.0000 4051.7880 -949.1279 308.3016 522.0875 -487.6160 43359.0965 -984.7959 -880.5931 ENERGY: 38460 1331.2920 1817.4342 623.1110 26.7944 -8847.9566 -22.3009 0.0000 0.0000 4115.9517 -955.6743 313.1838 2615.3773 1192.1185 43330.6040 441.1176 664.5584 ENERGY: 38470 1355.0744 1804.5643 641.7831 30.7072 -8826.6968 -67.8677 0.0000 0.0000 4101.4799 -960.9556 312.0826 1374.3624 -85.0360 43454.9779 352.5915 599.6246 ENERGY: 38480 1328.7049 1785.1360 646.2115 23.3155 -8838.4159 -63.2569 0.0000 0.0000 4162.1189 -956.1861 316.6967 824.3409 -193.6967 43585.2574 -1095.6215 -867.1676 ENERGY: 38490 1345.4839 1804.5298 650.8032 24.9958 -8792.2707 -97.7907 0.0000 0.0000 4108.6292 -955.6195 312.6266 785.6637 270.5799 43629.4305 179.7813 375.8400 TIMING: 38500 CPU: 1704.25, 0.0918457/step Wall: 1704.25, 0.0918457/step, 0.0382691 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38500 1362.3464 1845.3828 645.0389 26.0618 -8779.3824 -126.5621 0.0000 0.0000 4064.0644 -963.0503 309.2357 -1337.1566 -1204.7978 43692.8075 -1088.6564 -953.9301 WRITING COORDINATES TO DCD FILE AT STEP 38500 ENERGY: 38510 1339.8610 1754.3823 631.4094 29.6738 -8796.8654 -79.6326 0.0000 0.0000 4155.4536 -965.7178 316.1895 -668.5962 -121.2894 43576.8642 -532.6628 -450.1507 ENERGY: 38520 1331.1078 1813.9525 652.1235 28.7854 -8817.8039 -68.8985 0.0000 0.0000 4096.6128 -964.1204 311.7123 -99.8299 279.8166 43415.8637 234.3365 196.5424 ENERGY: 38530 1370.4491 1801.1933 662.1141 30.6051 -8904.0749 -28.1527 0.0000 0.0000 4098.6490 -969.2170 311.8672 205.5468 -147.8050 43353.2167 135.6154 195.2036 ENERGY: 38540 1357.8901 1775.3015 664.2487 22.9473 -8902.8433 2.4448 0.0000 0.0000 4105.4890 -974.5220 312.3877 2405.4232 1318.2996 43280.4361 496.5998 615.2158 ENERGY: 38550 1351.1618 1760.0757 671.1208 24.3835 -8840.6409 -40.3173 0.0000 0.0000 4110.7405 -963.4759 312.7873 1652.5591 120.0783 43372.5906 639.6946 845.5460 ENERGY: 38560 1384.9046 1807.1400 670.6165 27.3036 -8839.2979 -85.3329 0.0000 0.0000 4076.2582 -958.4078 310.1635 1149.9946 -531.6377 43513.3679 -1014.9461 -788.3364 ENERGY: 38570 1391.6074 1827.7454 659.4923 26.4167 -8821.4158 -101.7624 0.0000 0.0000 4061.5663 -956.3499 309.0456 1052.9277 -374.5017 43503.5309 -518.2714 -277.3114 ENERGY: 38580 1395.3535 1800.9750 659.3397 27.1935 -8839.2771 -88.4241 0.0000 0.0000 4083.1522 -961.6872 310.6881 970.3589 -22.4204 43446.5324 -459.2235 -208.0473 ENERGY: 38590 1404.6979 1779.6718 663.1540 28.5116 -8825.9438 -82.0461 0.0000 0.0000 4076.9900 -954.9647 310.2192 165.0394 -211.2754 43405.9895 -312.7567 -136.6718 TIMING: 38600 CPU: 1713.6, 0.0935033/step Wall: 1713.6, 0.0935033/step, 0.0363624 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38600 1374.4875 1826.9955 657.7583 25.1271 -8835.3955 -56.6969 0.0000 0.0000 4063.0410 -944.6831 309.1578 340.5814 295.5168 43339.8027 175.1859 282.1161 WRITING COORDINATES TO DCD FILE AT STEP 38600 ENERGY: 38610 1398.8495 1850.4474 652.6986 24.7325 -8812.3100 -64.2429 0.0000 0.0000 3996.3297 -953.4951 304.0817 -650.1272 -587.6377 43337.2275 -346.3114 -253.8210 ENERGY: 38620 1381.7473 1838.7545 642.5601 22.9086 -8821.2150 -66.2049 0.0000 0.0000 4046.3403 -955.1091 307.8871 571.8745 575.2108 43261.1797 146.0845 254.2633 ENERGY: 38630 1367.0660 1771.6404 652.0302 26.0256 -8859.4768 -82.0944 0.0000 0.0000 4167.5143 -957.2948 317.1072 -737.0903 -837.6885 43278.4592 -281.5119 -195.4985 ENERGY: 38640 1346.1135 1758.6727 654.2114 24.2738 -8810.3569 -71.7441 0.0000 0.0000 4124.4152 -974.4143 313.8278 830.6414 375.1950 43187.7450 -525.8825 -453.7928 ENERGY: 38650 1364.1037 1804.1779 649.2797 28.1353 -8871.2621 -70.6752 0.0000 0.0000 4124.0794 -972.1612 313.8022 1852.2608 929.1159 43144.7028 501.2292 657.7909 ENERGY: 38660 1372.5972 1804.4922 657.4556 22.0320 -8816.1492 -84.1065 0.0000 0.0000 4074.7280 -968.9507 310.0471 338.6273 -776.3227 43224.3038 -350.5884 -109.6147 ENERGY: 38670 1326.2301 1806.3799 647.8928 25.8592 -8826.2471 -54.1649 0.0000 0.0000 4100.4469 -973.6031 312.0040 1347.8469 489.8731 43183.0906 -579.9278 -349.4465 ENERGY: 38680 1331.7287 1794.7424 644.6722 28.0663 -8804.9841 -83.2468 0.0000 0.0000 4115.3230 -973.6984 313.1360 574.7142 180.4911 43207.3859 464.4317 653.1679 ENERGY: 38690 1380.3338 1851.6808 659.7279 25.6777 -8831.4700 -107.9998 0.0000 0.0000 4037.6630 -984.3866 307.2268 -43.0570 -24.8025 43254.4614 -227.3948 -106.7388 TIMING: 38700 CPU: 1723.03, 0.0943321/step Wall: 1723.03, 0.0943321/step, 0.0340644 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38700 1398.2853 1803.9900 647.3850 27.5571 -8816.0533 -109.8343 0.0000 0.0000 4074.3450 -974.3252 310.0179 -209.7005 -34.9174 43321.6757 309.3096 332.1483 WRITING COORDINATES TO DCD FILE AT STEP 38700 ENERGY: 38710 1360.2132 1837.2038 651.2333 26.3740 -8818.6313 -143.6113 0.0000 0.0000 4110.5941 -976.6241 312.7761 -573.9689 -762.7080 43350.4997 -356.9397 -322.8151 ENERGY: 38720 1367.8098 1830.1349 657.9630 29.0814 -8807.1818 -112.1112 0.0000 0.0000 4058.2513 -976.0525 308.7934 784.0235 -239.5616 43270.5664 -698.0676 -675.3405 ENERGY: 38730 1363.9281 1822.0098 655.5939 26.8007 -8834.0038 -80.1709 0.0000 0.0000 4060.2305 -985.6116 308.9440 1692.7916 20.3899 43175.6119 -187.2713 34.0494 ENERGY: 38740 1385.5701 1797.4492 660.3785 26.1284 -8866.6595 -53.6823 0.0000 0.0000 4076.6585 -974.1570 310.1940 1556.8650 -398.3940 43052.2524 -679.6769 -420.3172 ENERGY: 38750 1352.5741 1800.7366 645.6433 24.3866 -8861.7491 -28.1488 0.0000 0.0000 4090.8909 -975.6666 311.2769 3018.0713 1517.3349 42921.4188 305.1199 628.1264 ENERGY: 38760 1339.6338 1793.3300 650.0488 26.8191 -8847.4260 -82.1803 0.0000 0.0000 4144.5953 -975.1794 315.3633 318.3851 -499.7690 43030.8701 525.3669 772.9319 ENERGY: 38770 1358.4234 1836.7278 636.4754 24.6661 -8829.3777 -92.1874 0.0000 0.0000 4098.5764 -966.6959 311.8617 -1183.8381 -1059.0990 43105.5836 -1110.8542 -957.6276 ENERGY: 38780 1355.8234 1815.3040 658.3124 24.8636 -8828.4414 -68.7623 0.0000 0.0000 4079.6867 -963.2135 310.4244 -181.6517 595.3924 43053.1033 -244.6746 -167.4826 ENERGY: 38790 1404.4405 1831.1685 670.6283 20.1227 -8836.9087 -99.3049 0.0000 0.0000 4047.2766 -962.5769 307.9583 -1614.8572 -658.0079 43051.7170 173.3068 120.7553 WRITING COORDINATES TO DCD FILE AT STEP 38800 TIMING: 38800 CPU: 1732.73, 0.0969661/step Wall: 1732.73, 0.0969661/step, 0.032322 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38800 1400.4163 1796.6938 656.8974 18.0822 -8872.5220 -83.5536 0.0000 0.0000 4111.5264 -972.4595 312.8471 -674.0531 -449.9890 42999.2392 -863.4371 -925.6591 ENERGY: 38810 1319.1882 1854.7030 639.6576 23.5061 -8888.9889 -61.0952 0.0000 0.0000 4137.0484 -975.9808 314.7891 1209.0476 315.0254 42914.3293 287.5994 332.1851 ENERGY: 38820 1324.7784 1805.7203 636.7386 21.5599 -8869.3902 -31.8720 0.0000 0.0000 4130.4015 -982.0635 314.2833 1529.0023 -361.9578 42849.7939 -515.6397 -341.3134 ENERGY: 38830 1396.2529 1836.3152 668.0075 24.3647 -8907.8856 -44.3144 0.0000 0.0000 4048.7390 -978.5208 308.0696 2417.8772 365.7058 42761.1152 -343.1802 -8.5874 ENERGY: 38840 1374.7947 1794.2581 653.4835 19.6069 -8866.0806 -67.4785 0.0000 0.0000 4116.9806 -974.4353 313.2621 2397.3266 744.7720 42737.1303 530.6514 831.0724 ENERGY: 38850 1336.7251 1842.9115 651.6084 23.3572 -8863.8546 -118.9641 0.0000 0.0000 4153.5915 -974.6250 316.0478 523.4709 -394.5241 42804.1888 -228.2325 1.4722 ENERGY: 38860 1336.5032 1815.9957 639.0240 23.0861 -8807.9749 -114.0504 0.0000 0.0000 4130.8142 -976.6021 314.3147 604.4922 359.0852 42853.3076 -30.5042 75.1707 ENERGY: 38870 1381.9754 1819.9085 624.1945 18.0286 -8790.4793 -115.4677 0.0000 0.0000 4098.4152 -963.4249 311.8494 -995.5155 -1052.1325 42939.6235 -282.2333 -260.6739 ENERGY: 38880 1394.0125 1834.9478 654.7910 23.2751 -8826.2501 -92.0860 0.0000 0.0000 4037.3548 -973.9549 307.2034 1001.5884 373.8019 42894.0775 -600.0578 -607.1072 ENERGY: 38890 1362.3292 1809.4428 631.9937 21.4811 -8850.5170 -51.4763 0.0000 0.0000 4101.2130 -975.5335 312.0623 2122.2637 679.8539 42870.7059 727.3170 832.0125 TIMING: 38900 CPU: 1742.21, 0.0948081/step Wall: 1742.21, 0.0948081/step, 0.0289691 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38900 1362.4231 1802.0074 632.5742 26.0038 -8825.1010 -75.5006 0.0000 0.0000 4099.0177 -978.5755 311.8953 1348.9791 -923.1063 42979.6413 -398.4553 -214.8087 WRITING COORDINATES TO DCD FILE AT STEP 38900 ENERGY: 38910 1343.6394 1813.3037 630.6770 21.2980 -8810.0289 -64.8401 0.0000 0.0000 4086.3075 -979.6433 310.9282 3117.4528 719.5190 42984.2300 -603.8015 -314.9030 ENERGY: 38920 1334.9545 1804.0761 640.6938 22.8182 -8747.9696 -98.8680 0.0000 0.0000 4066.7654 -977.5297 309.4412 2902.1497 993.4931 43133.5629 1115.0681 1434.7279 ENERGY: 38930 1356.8535 1791.4406 645.7033 19.5444 -8675.5210 -151.6800 0.0000 0.0000 4039.6042 -974.0549 307.3745 -607.6638 -1667.5245 43382.9271 -999.5520 -807.5990 ENERGY: 38940 1338.8834 1767.7878 633.6629 19.5371 -8738.6045 -151.5476 0.0000 0.0000 4152.5654 -977.7155 315.9698 538.5273 167.3527 43396.4749 -1013.2665 -913.0712 ENERGY: 38950 1340.2894 1853.1020 639.1162 22.4636 -8741.0851 -109.4108 0.0000 0.0000 4021.8308 -973.6939 306.0221 -125.4626 -267.0975 43362.2786 113.3935 156.1769 ENERGY: 38960 1388.0982 1793.6612 635.2770 26.1528 -8786.3412 -61.2779 0.0000 0.0000 4037.1198 -967.3101 307.1855 -233.6419 -505.9142 43305.8490 -595.7987 -590.9113 ENERGY: 38970 1365.7986 1838.8906 638.2527 19.4122 -8777.4601 -47.6369 0.0000 0.0000 3996.8590 -965.8839 304.1220 1394.2242 603.0146 43174.9673 85.2754 132.7286 ENERGY: 38980 1389.0806 1806.8296 641.9819 27.7076 -8782.9285 -45.7426 0.0000 0.0000 4006.5499 -956.5215 304.8594 1510.4369 99.0865 43125.9272 615.7463 727.8907 ENERGY: 38990 1387.2070 1805.6569 643.2585 20.6231 -8783.7785 -63.0549 0.0000 0.0000 4030.1371 -959.9508 306.6542 1833.3389 -5.8252 43147.6126 -451.7534 -259.8654 TIMING: 39000 CPU: 1751.67, 0.0945974/step Wall: 1751.67, 0.0945974/step, 0.026277 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39000 1371.9366 1786.9742 640.9669 26.0995 -8811.6405 -92.0654 0.0000 0.0000 4118.4263 -959.3024 313.3721 2018.2898 170.9523 43179.3097 0.5868 260.5896 WRITING COORDINATES TO DCD FILE AT STEP 39000 ENERGY: 39010 1388.6755 1829.7469 644.5637 22.5226 -8839.6171 -73.6676 0.0000 0.0000 4069.8801 -957.8959 309.6782 476.2082 -955.7716 43189.8568 -852.3423 -604.1757 ENERGY: 39020 1411.6076 1811.0258 639.5901 18.8216 -8858.7676 -33.9656 0.0000 0.0000 4044.9269 -966.7611 307.7795 1845.9574 1032.9629 43098.1419 38.3265 189.0192 ENERGY: 39030 1378.7937 1793.2921 639.5445 23.2393 -8855.2126 -34.0053 0.0000 0.0000 4092.2717 -962.0765 311.3820 1153.2467 725.9139 43161.8028 1087.6732 1167.4936 ENERGY: 39040 1394.7294 1870.5072 628.8437 20.3713 -8783.5362 -107.3364 0.0000 0.0000 4028.8642 -947.5567 306.5573 -1183.8916 -1729.5692 43341.2333 -1113.1742 -1047.9289 ENERGY: 39050 1353.3950 1825.1228 627.4713 22.8527 -8749.2225 -107.5763 0.0000 0.0000 4085.6331 -942.3239 310.8769 1433.1683 538.0653 43277.7369 -528.3869 -465.5869 ENERGY: 39060 1347.4186 1799.9120 627.0509 22.1384 -8769.3592 -97.1700 0.0000 0.0000 4115.4204 -954.5889 313.1434 986.6998 -131.5634 43251.1855 323.0058 490.6454 ENERGY: 39070 1359.5122 1769.1628 638.3406 24.4114 -8783.1068 -81.5271 0.0000 0.0000 4110.4211 -962.7857 312.7630 1083.4599 -322.8776 43211.5558 -561.7162 -425.1506 ENERGY: 39080 1338.5822 1807.9651 628.5371 21.8301 -8786.6807 -60.9811 0.0000 0.0000 4088.7519 -961.9954 311.1142 2267.5090 924.1090 43136.1911 187.4465 399.1164 ENERGY: 39090 1385.3361 1803.8794 627.1613 16.3598 -8789.2332 -96.5681 0.0000 0.0000 4092.1603 -960.9043 311.3735 1064.9145 -192.7003 43208.6195 240.3334 448.5391 TIMING: 39100 CPU: 1760.91, 0.092397/step Wall: 1760.91, 0.092397/step, 0.0230993 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39100 1352.4736 1763.2749 628.6121 20.2609 -8749.5704 -119.5598 0.0000 0.0000 4134.2629 -970.2457 314.5771 220.4361 -624.9432 43234.7556 -1106.4388 -942.3485 WRITING COORDINATES TO DCD FILE AT STEP 39100 ENERGY: 39110 1345.6839 1826.4002 623.6323 28.4429 -8771.7554 -122.4353 0.0000 0.0000 4104.1610 -965.8704 312.2867 962.0679 486.2686 43149.7178 12.3596 152.0179 ENERGY: 39120 1350.3607 1839.4705 625.2928 22.5715 -8796.0473 -93.8764 0.0000 0.0000 4080.8909 -971.3373 310.5160 -363.7742 -676.1009 43100.7209 -317.7526 -224.6948 ENERGY: 39130 1385.0056 1799.1685 627.4953 24.7104 -8855.2922 -56.9119 0.0000 0.0000 4093.7132 -982.1110 311.4917 46.1758 -275.1236 42963.5692 -498.2894 -419.1636 ENERGY: 39140 1373.6706 1802.6772 628.3148 24.4058 -8904.1794 -1.3397 0.0000 0.0000 4083.7162 -992.7344 310.7310 1423.8847 759.7317 42754.2014 535.9792 590.6328 ENERGY: 39150 1363.8629 1811.7874 617.0076 29.3859 -8933.9533 -3.2946 0.0000 0.0000 4125.5408 -989.6633 313.9134 1913.6206 608.1107 42723.0653 466.9964 586.9849 ENERGY: 39160 1337.4963 1832.9739 622.8859 26.5619 -8881.5117 -56.8775 0.0000 0.0000 4133.8295 -984.6417 314.5441 2983.6504 1192.3390 42804.6720 648.0165 884.6050 ENERGY: 39170 1415.0179 1808.8917 641.4798 23.0819 -8894.3727 -121.3658 0.0000 0.0000 4133.0436 -994.2237 314.4843 760.1823 -954.5021 42997.0666 -145.4747 115.8530 ENERGY: 39180 1426.2500 1825.6530 624.7114 23.0965 -8812.2051 -139.6447 0.0000 0.0000 4067.6793 -984.4596 309.5107 91.2914 -1107.1034 43103.3503 -1893.5223 -1649.3017 ENERGY: 39190 1371.2190 1813.9763 632.2512 23.7607 -8869.9171 -99.9094 0.0000 0.0000 4135.8106 -992.8088 314.6949 921.8486 175.7411 43004.8601 -323.4604 -176.5574 TIMING: 39200 CPU: 1770.52, 0.0961302/step Wall: 1770.52, 0.0961302/step, 0.0213623 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39200 1381.3663 1819.4542 626.4396 18.5701 -8904.9600 -59.7018 0.0000 0.0000 4123.2553 -995.5763 313.7395 660.3472 321.4458 42910.6313 247.8908 366.2316 WRITING COORDINATES TO DCD FILE AT STEP 39200 ENERGY: 39210 1376.7263 1838.4975 626.3318 20.4900 -8943.4649 -14.5090 0.0000 0.0000 4102.0637 -993.8646 312.1271 -0.5964 -248.7945 42891.4658 -122.0743 -39.7325 ENERGY: 39220 1355.6351 1833.8936 628.4134 20.7743 -8904.4610 10.6659 0.0000 0.0000 4070.4182 -984.6605 309.7192 1237.5425 953.9817 42873.9071 318.8563 376.0021 ENERGY: 39230 1365.5913 1781.4282 621.0593 22.6501 -8910.3532 -47.3998 0.0000 0.0000 4179.4063 -987.6177 318.0121 742.3428 -68.1298 42968.9229 518.3160 601.6895 ENERGY: 39240 1396.5025 1832.1139 628.7899 22.1179 -8877.0832 -113.1466 0.0000 0.0000 4133.1699 -977.5357 314.4939 60.5842 -1311.3958 43111.6826 -1087.8418 -981.1232 ENERGY: 39250 1377.3052 1804.5639 633.8484 20.0558 -8883.2979 -88.3477 0.0000 0.0000 4159.7733 -976.0990 316.5182 1631.7340 -126.5133 43035.6714 -988.8532 -752.1042 ENERGY: 39260 1405.3579 1816.0799 629.5826 22.0732 -8904.5329 -40.0371 0.0000 0.0000 4099.0128 -972.4637 311.8949 2241.8279 576.3572 42900.9207 295.0169 560.3208 ENERGY: 39270 1366.1197 1829.7130 624.8868 26.7438 -8878.1150 -69.2689 0.0000 0.0000 4140.2135 -959.7071 315.0299 499.4107 -739.2818 42884.0981 -693.7414 -451.6690 ENERGY: 39280 1357.0870 1851.5640 625.8732 28.5497 -8908.6955 -48.0951 0.0000 0.0000 4122.4655 -971.2511 313.6794 1846.1674 1261.6830 42805.0616 420.9416 601.0555 ENERGY: 39290 1425.0931 1822.0399 626.4636 24.1318 -8922.0100 -61.9638 0.0000 0.0000 4100.0811 -986.1642 311.9762 -467.4502 -402.5301 42890.9851 337.0942 466.2720 TIMING: 39300 CPU: 1779.82, 0.092967/step Wall: 1779.82, 0.092967/step, 0.0180769 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39300 1471.6769 1817.4251 633.1641 25.7005 -8935.7120 -66.5640 0.0000 0.0000 4065.4152 -988.8942 309.3385 -1068.2024 -735.4654 42962.6182 -913.4282 -902.8093 WRITING COORDINATES TO DCD FILE AT STEP 39300 ENERGY: 39310 1406.9611 1783.8381 641.0810 25.1425 -8931.6779 -28.6219 0.0000 0.0000 4101.4426 -1001.8344 312.0798 622.4798 421.9998 42922.8626 11.6550 -4.5752 ENERGY: 39320 1358.7912 1795.6617 636.8998 27.1917 -8893.1975 -11.2013 0.0000 0.0000 4082.5515 -1003.3029 310.6424 907.5849 -257.9138 42933.8853 223.9102 298.3449 ENERGY: 39330 1429.2334 1762.4722 635.2546 30.5018 -8922.5854 -27.3854 0.0000 0.0000 4088.1212 -1004.3877 311.0662 1954.0860 95.2469 42901.4196 -619.0371 -419.5281 ENERGY: 39340 1428.2722 1819.7422 636.0032 22.9954 -8915.4145 -49.9114 0.0000 0.0000 4064.6495 -993.6635 309.2802 2795.4871 797.0440 42928.1611 434.0222 733.3695 ENERGY: 39350 1404.8468 1812.7477 644.3001 27.5909 -8904.5269 -74.1757 0.0000 0.0000 4092.8263 -996.3907 311.4242 847.0857 -885.7570 43051.1474 -479.5318 -177.8416 ENERGY: 39360 1393.3131 1831.2553 638.0408 22.2813 -8895.6278 -71.4690 0.0000 0.0000 4076.3307 -1005.8755 310.1690 259.4395 -606.3778 43051.5589 -1365.0346 -1131.2428 ENERGY: 39370 1396.1736 1779.4358 655.0470 29.6360 -8904.4167 -55.9567 0.0000 0.0000 4094.8523 -1005.2288 311.5784 235.6191 300.7142 42965.0418 55.1121 214.0353 ENERGY: 39380 1409.7404 1758.6992 654.4157 27.3568 -8933.1866 -25.7223 0.0000 0.0000 4107.5814 -1001.1154 312.5469 -845.8105 -440.8084 42923.5931 -99.5508 -133.7532 ENERGY: 39390 1406.3561 1825.2782 655.9583 20.0402 -8937.0560 -0.3228 0.0000 0.0000 4022.5220 -1007.2241 306.0747 453.6133 543.7930 42891.6908 158.0637 159.3851 TIMING: 39400 CPU: 1789.2, 0.0937885/step Wall: 1789.2, 0.0937885/step, 0.0156314 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39400 1349.8142 1846.5304 648.5673 24.2737 -8914.7655 -45.4767 0.0000 0.0000 4085.5119 -1005.5447 310.8676 162.4131 -547.6309 42943.8775 253.1257 292.3425 WRITING COORDINATES TO DCD FILE AT STEP 39400 ENERGY: 39410 1348.3285 1787.6042 649.1007 27.1973 -8915.0224 -32.5588 0.0000 0.0000 4116.9759 -1018.3746 313.2617 1030.2091 -306.5600 42927.0554 -901.5631 -770.7143 ENERGY: 39420 1358.9338 1802.6142 642.5230 32.2429 -8932.8023 -21.6095 0.0000 0.0000 4102.6954 -1015.4025 312.1751 3126.0128 1243.2848 42907.9786 785.8548 975.0347 ENERGY: 39430 1366.1766 1817.3740 643.2884 24.5861 -8857.8457 -92.4821 0.0000 0.0000 4087.4373 -1011.4656 311.0141 694.8690 -1386.5833 43055.5647 -442.8238 -188.0820 ENERGY: 39440 1332.4147 1782.0946 647.0102 24.5016 -8838.9870 -76.9857 0.0000 0.0000 4116.1063 -1013.8453 313.1956 2371.3762 700.5221 43018.9210 -1114.3316 -803.2933 ENERGY: 39450 1381.7240 1776.9545 644.6008 26.9821 -8860.3011 -83.6939 0.0000 0.0000 4108.3809 -1005.3527 312.6077 2082.2441 1317.0530 43020.0254 1305.1599 1506.2425 ENERGY: 39460 1386.3623 1798.2811 655.3211 26.6068 -8791.5501 -141.4720 0.0000 0.0000 4066.1673 -1000.2835 309.3957 -1428.8102 -1379.2975 43268.0506 -437.3488 -338.6505 ENERGY: 39470 1359.2653 1787.6232 652.3783 30.0760 -8819.0403 -115.0999 0.0000 0.0000 4091.0506 -1013.7469 311.2891 -16.5658 208.9259 43288.8572 -606.9520 -599.6471 ENERGY: 39480 1392.0483 1819.8098 660.6462 19.9657 -8790.5939 -131.0171 0.0000 0.0000 4008.4535 -1020.6875 305.0042 -205.8653 -247.5231 43339.7955 420.2310 437.6007 ENERGY: 39490 1339.1448 1788.6406 667.0264 32.2842 -8801.2270 -148.7058 0.0000 0.0000 4104.2932 -1018.5436 312.2967 -296.4259 -1117.5366 43385.7869 -954.0481 -903.9485 TIMING: 39500 CPU: 1798.66, 0.0945774/step Wall: 1798.66, 0.0945773/step, 0.0131357 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39500 1353.8821 1769.9021 663.1619 21.2539 -8788.1750 -112.5590 0.0000 0.0000 4073.1062 -1019.4279 309.9237 1745.1172 179.5812 43261.9440 -546.4162 -446.3303 WRITING COORDINATES TO DCD FILE AT STEP 39500 ENERGY: 39510 1376.5390 1805.4600 644.3577 25.8361 -8892.7010 -70.3508 0.0000 0.0000 4095.7646 -1015.0945 311.6478 1865.9672 -211.0925 43160.5075 -321.8611 -56.6778 ENERGY: 39520 1364.0846 1780.5556 638.2557 22.0969 -8851.4999 -36.5631 0.0000 0.0000 4063.2083 -1019.8617 309.1705 3347.6612 1373.2222 43044.6699 525.7424 782.7821 ENERGY: 39530 1353.3152 1764.8243 647.5191 20.1775 -8833.4628 -78.1294 0.0000 0.0000 4100.2147 -1025.5414 311.9864 1900.8132 717.1513 43132.4606 664.0759 945.3315 ENERGY: 39540 1370.8908 1767.1396 649.7356 24.6157 -8805.5261 -154.6078 0.0000 0.0000 4121.9304 -1025.8219 313.6387 -325.8143 -754.8198 43357.2123 -199.9368 -65.9023 ENERGY: 39550 1378.5063 1788.9221 650.9251 20.9177 -8777.2255 -170.0029 0.0000 0.0000 4094.3639 -1013.5932 311.5412 -1179.6855 -1015.3140 43403.0394 -1107.7825 -1047.9155 ENERGY: 39560 1377.4767 1808.9967 657.6928 17.2898 -8787.0668 -105.2208 0.0000 0.0000 4024.4724 -1006.3592 306.2231 729.7577 703.3882 43293.6629 333.5157 334.2231 ENERGY: 39570 1348.7579 1805.6570 654.7109 21.5959 -8809.8044 -54.3062 0.0000 0.0000 4022.3731 -1011.0157 306.0634 -495.6543 -1036.3067 43261.6755 -256.0593 -244.1802 ENERGY: 39580 1341.4512 1783.0867 648.6564 17.8328 -8862.7521 -17.4760 0.0000 0.0000 4076.7438 -1012.4571 310.2005 2425.1020 1195.6951 43102.9200 -267.5881 -130.9991 ENERGY: 39590 1361.4853 1862.9594 646.4868 25.1748 -8872.0550 -55.2024 0.0000 0.0000 4026.9392 -1004.2119 306.4108 2658.3277 962.8946 43108.9904 1118.0439 1301.3264 TIMING: 39600 CPU: 1808.25, 0.0959112/step Wall: 1808.25, 0.0959112/step, 0.0106568 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39600 1369.8472 1766.4416 635.0398 18.5794 -8758.1216 -126.8990 0.0000 0.0000 4087.0835 -1008.0292 310.9872 374.0548 -1240.2654 43276.3639 -625.5783 -342.5914 WRITING COORDINATES TO DCD FILE AT STEP 39600 ENERGY: 39610 1382.0063 1797.4329 647.1105 19.6875 -8763.8668 -153.9107 0.0000 0.0000 4063.7166 -1007.8236 309.2092 866.2476 -377.4293 43274.5616 -1127.9030 -922.8334 ENERGY: 39620 1375.5893 1802.6057 654.2049 18.7975 -8809.5389 -130.2442 0.0000 0.0000 4080.6600 -1007.9257 310.4985 923.7851 338.1431 43194.6818 250.3689 461.4908 ENERGY: 39630 1372.5810 1801.7859 654.2241 20.7357 -8846.8699 -133.8943 0.0000 0.0000 4127.5851 -1003.8524 314.0690 -323.5280 -376.2486 43155.9300 -398.5795 -221.1659 ENERGY: 39640 1368.5357 1808.9348 646.5944 22.0526 -8819.2003 -89.9930 0.0000 0.0000 4053.1702 -1009.9055 308.4067 409.7093 708.4479 43078.5168 357.9174 398.8633 ENERGY: 39650 1392.0604 1795.9746 635.1576 24.3562 -8838.8137 -95.8637 0.0000 0.0000 4078.3456 -1008.7830 310.3224 -110.9135 58.9473 43102.8328 362.2423 418.6840 ENERGY: 39660 1403.8807 1826.9214 650.4258 22.7544 -8838.8320 -128.3438 0.0000 0.0000 4048.3772 -1014.8162 308.0420 -352.7673 -875.1233 43106.9439 -651.1974 -623.6377 ENERGY: 39670 1360.7779 1849.7642 653.0864 22.3015 -8855.2164 -121.6623 0.0000 0.0000 4094.4118 -996.5369 311.5448 2143.8343 1070.1574 42990.1914 -55.4330 135.9083 ENERGY: 39680 1405.4430 1822.1151 657.6010 22.1297 -8872.2087 -113.3466 0.0000 0.0000 4091.6462 -986.6204 311.3344 470.6956 -842.0649 43003.6795 267.6562 499.0647 ENERGY: 39690 1414.6592 1776.3831 660.9345 19.8637 -8877.0739 -90.0052 0.0000 0.0000 4111.4610 -983.7777 312.8421 399.8964 -714.5885 42969.4085 -1400.0807 -1180.7065 TIMING: 39700 CPU: 1817.57, 0.093188/step Wall: 1817.57, 0.093188/step, 0.00776567 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39700 1389.8463 1782.0097 658.0519 25.4321 -8952.9385 -41.8167 0.0000 0.0000 4149.6828 -989.7324 315.7504 2117.5746 1250.6661 42818.0171 592.4795 836.6641 WRITING COORDINATES TO DCD FILE AT STEP 39700 ENERGY: 39710 1401.2741 1851.9302 645.4367 20.1865 -8893.1187 -74.9288 0.0000 0.0000 4075.4380 -973.7821 310.1011 285.0385 -48.6805 42869.8928 279.0343 475.8932 ENERGY: 39720 1404.8552 1794.2073 654.5827 22.9126 -8866.0284 -112.6871 0.0000 0.0000 4118.0793 -984.0785 313.3457 -687.5728 -343.7827 42935.0954 -553.9730 -415.0109 ENERGY: 39730 1405.1346 1790.2868 644.9202 21.6069 -8859.9649 -140.9267 0.0000 0.0000 4159.0105 -979.9326 316.4602 -528.1935 15.5057 42958.0572 -102.7190 -70.9995 ENERGY: 39740 1389.5079 1812.8008 658.3333 25.1088 -8831.5003 -127.9865 0.0000 0.0000 4093.9511 -979.7848 311.5098 -1234.4902 -1094.2415 42965.1342 -716.6776 -709.1506 ENERGY: 39750 1398.8050 1835.6632 661.1087 21.4620 -8897.4681 -75.8114 0.0000 0.0000 4069.6453 -986.5953 309.6603 1222.3132 752.9414 42846.7504 -329.8004 -216.9791 ENERGY: 39760 1464.5766 1803.3034 650.5418 26.4959 -8951.8956 -48.6280 0.0000 0.0000 4069.6288 -985.9770 309.6591 1379.8402 431.3295 42832.3453 847.2630 1008.6377 ENERGY: 39770 1420.8729 1788.3316 665.7345 23.5805 -8925.0279 -43.6524 0.0000 0.0000 4082.6636 -987.4971 310.6509 1334.7509 119.3455 42919.4531 -121.2687 92.4729 ENERGY: 39780 1387.1395 1805.9013 671.2701 25.4860 -8794.4837 -104.8687 0.0000 0.0000 4005.9711 -1003.5845 304.8154 1359.6708 75.2558 43074.8636 -127.6093 88.9121 ENERGY: 39790 1418.5274 1789.1805 664.2535 22.2180 -8836.4553 -159.0767 0.0000 0.0000 4098.6947 -1002.6577 311.8707 68.4555 -772.9157 43219.1722 -400.7739 -190.6309 TIMING: 39800 CPU: 1826.83, 0.0926079/step Wall: 1826.83, 0.0926079/step, 0.00514488 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39800 1433.9633 1807.4131 688.0622 20.3212 -8834.6316 -152.2379 0.0000 0.0000 4028.9978 -1008.1118 306.5675 -407.0429 -880.8231 43235.0175 -1310.4126 -1145.9309 WRITING COORDINATES TO DCD FILE AT STEP 39800 ENERGY: 39810 1417.1646 1783.7178 667.0813 24.0168 -8789.3818 -121.2979 0.0000 0.0000 4025.2008 -993.4983 306.2786 57.4992 -12.8307 43119.9604 -158.0734 -34.9214 ENERGY: 39820 1404.6344 1774.8104 660.8313 26.9567 -8902.1582 -68.1228 0.0000 0.0000 4098.9261 -1004.1221 311.8883 -418.2378 -463.5236 42947.9046 -477.9261 -394.2215 ENERGY: 39830 1402.6315 1810.7683 668.5734 27.2919 -8952.0999 -16.5357 0.0000 0.0000 4052.6902 -1006.6804 308.3702 1653.3927 1462.2329 42797.6775 526.5022 600.5154 ENERGY: 39840 1422.2209 1798.4919 670.4788 18.0258 -8930.6086 -39.4547 0.0000 0.0000 4060.6335 -1000.2124 308.9746 956.8706 538.3100 42879.3287 1467.1275 1598.7508 ENERGY: 39850 1447.4002 1763.1108 683.3794 21.1519 -8870.1084 -75.0179 0.0000 0.0000 4037.5058 -992.5781 307.2148 -936.8568 -1551.2168 43054.9889 -999.2708 -861.5061 ENERGY: 39860 1407.3747 1826.9092 672.9105 30.2004 -8961.5244 -30.2670 0.0000 0.0000 4069.4357 -984.9609 309.6444 1451.0543 770.1538 43021.0746 -876.0175 -703.3070 ENERGY: 39870 1384.0575 1813.1058 666.6806 28.3342 -8997.9426 -11.0495 0.0000 0.0000 4129.7575 -987.0565 314.2343 1607.6290 947.3030 43028.6959 1112.4355 1313.3279 ENERGY: 39880 1434.4230 1817.3612 664.2363 21.7156 -8952.7899 -23.9304 0.0000 0.0000 4045.7749 -993.2092 307.8440 -949.4957 -1398.2172 43165.7695 -909.9871 -761.4499 ENERGY: 39890 1434.1101 1781.0536 665.0229 26.4011 -8993.8733 16.2915 0.0000 0.0000 4076.6711 -994.3230 310.1949 1462.5705 1133.7349 43144.2384 -112.3294 15.5836 TIMING: 39900 CPU: 1836.12, 0.0929827/step Wall: 1836.12, 0.0929827/step, 0.00258285 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39900 1453.8494 1828.8806 659.8418 22.6550 -8964.6246 -47.3718 0.0000 0.0000 4049.2558 -997.5137 308.1089 22.8006 -407.2202 43299.4250 822.0535 938.9131 WRITING COORDINATES TO DCD FILE AT STEP 39900 ENERGY: 39910 1431.9213 1768.1550 662.8156 21.3898 -8875.7112 -53.3650 0.0000 0.0000 4049.4811 -995.3134 308.1260 -102.3201 -657.5690 43391.9944 -992.2789 -838.9938 ENERGY: 39920 1458.8060 1806.7973 644.8822 19.9613 -8892.9704 -43.4725 0.0000 0.0000 4016.6897 -989.3063 305.6309 721.2860 211.5441 43417.0296 -98.5376 60.2681 ENERGY: 39930 1461.1701 1803.9246 633.4573 20.1562 -8883.8387 -66.6780 0.0000 0.0000 4044.9797 -986.8287 307.7835 -550.2119 -1079.5222 43462.6123 -604.1629 -434.3309 ENERGY: 39940 1413.3577 1852.9633 649.8516 22.0608 -8888.0321 -45.8953 0.0000 0.0000 4010.3356 -985.3584 305.1475 1113.9440 542.9844 43378.6037 -657.0656 -495.2079 ENERGY: 39950 1377.1888 1867.0340 639.4169 23.1121 -8899.2552 -67.8580 0.0000 0.0000 4070.1221 -990.2393 309.6966 341.9292 50.6510 43361.7596 367.8549 566.9574 ENERGY: 39960 1396.0421 1842.7024 628.6626 21.9031 -8911.6596 -63.1276 0.0000 0.0000 4095.2594 -990.2176 311.6093 -785.2632 -643.1027 43315.0425 -949.9818 -808.9906 ENERGY: 39970 1392.5812 1805.7477 649.6902 21.5504 -8960.6991 -14.4484 0.0000 0.0000 4116.6253 -988.9527 313.2351 1003.0139 1224.9490 43204.7279 498.9136 544.0855 ENERGY: 39980 1425.0142 1846.9473 643.1483 20.5202 -8935.9975 -61.9474 0.0000 0.0000 4077.0732 -985.2417 310.2255 -209.9946 -376.0626 43297.4690 719.1508 776.6724 ENERGY: 39990 1393.0974 1779.3392 652.7709 29.8560 -8918.1430 -68.6025 0.0000 0.0000 4136.8181 -994.8639 314.7715 -122.8007 -977.6419 43366.6485 -1038.1914 -925.2516 TIMING: 40000 CPU: 1845.53, 0.0940123/step Wall: 1845.53, 0.0940124/step, 0 hours remaining, 11424 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 1368.2347 1789.0899 659.0794 21.0378 -8953.0544 -6.2619 0.0000 0.0000 4129.1842 -992.6902 314.1907 2372.7977 1226.2392 43306.7056 115.5151 305.5039 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 40000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 40000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 40000 ========================================== WallClock: 1861.932129 CPUTime: 1861.932129 Memory: 11424 kB End of program