Charm++: standalone mode (not using charmrun) Charm++: scheduler running in netpoll mode. Info: NAMD 2.5 for MacOSX-PPC 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: Based on Charm++/Converse 050612 for net-ppc-darwin Info: Built Fri Sep 26 17:25:29 CDT 2003 by jim on cupertino.ks.uiuc.edu Info: Sending usage information to NAMD developers via UDP. Sent data is: Info: 1 NAMD 2.5 MacOSX-PPC 1 Timothy-Isgros-Computer.local tim Info: Running on 1 processors. Info: 0 kB of memory in use. Measuring processor speeds... Done. Info: Configuration file is gst_vac_mineq.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: INITIAL TEMPERATURE 298 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME gst_vac_mineq.dcd Info: DCD FREQUENCY 100 Warning: INITIAL COORDINATES WILL NOT BE WRITTEN TO DCD FILE Info: XST FILENAME gst_vac_mineq.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME gst_vac_mineq Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME gst_vac_mineq.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.5 Info: ENERGY OUTPUT STEPS 10 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 298 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RANDOM NUMBER SEED 1101859143 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB gst.pdb Info: STRUCTURE FILE gst.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_lipid.inp Info: SUMMARY OF PARAMETERS: Info: 179 BONDS Info: 441 ANGLES Info: 534 DIHEDRAL Info: 49 IMPROPER Info: 89 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 7020 ATOMS Info: 6948 BONDS Info: 12218 ANGLES Info: 17706 DIHEDRALS Info: 1096 IMPROPERS Info: 0 EXCLUSIONS Info: 21060 DEGREES OF FREEDOM Info: 3440 HYDROGEN GROUPS Info: TOTAL MASS = 49347.9 amu Info: TOTAL CHARGE = -8 e Info: ***************************** Info: Entering startup phase 0 with 0 kB of memory in use. Info: Entering startup phase 1 with 0 kB of memory in use. Info: Entering startup phase 2 with 0 kB of memory in use. Info: Entering startup phase 3 with 0 kB of memory in use. Info: PATCH GRID IS 3 BY 3 BY 3 Info: REMOVING COM VELOCITY -0.0534611 0.0339262 0.0723135 Info: LARGEST PATCH (10) HAS 539 ATOMS Info: Entering startup phase 4 with 0 kB of memory in use. Info: Entering startup phase 5 with 0 kB of memory in use. Info: Entering startup phase 6 with 0 kB of memory in use. Info: Entering startup phase 7 with 0 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 769 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.26218e-29 (733) 1.57772e-29 (747) Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.27055e-21 (766) 1.05879e-21 (754) Info: Entering startup phase 8 with 0 kB of memory in use. Info: Finished startup with 0 kB of memory in use. TCL: Minimizing for 500 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 868.9797 3414.8560 1705.6276 18.3598 -7782.9597 3045.6556 0.0000 0.0000 0.0000 1270.5190 0.0000 1270.5190 1270.5190 0.0000 INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 19783.5 ENERGY: 1 867.0184 3410.6025 1705.6020 18.3475 -7783.4892 2860.8265 0.0000 0.0000 0.0000 1078.9077 0.0000 1078.9077 1078.9077 0.0000 ENERGY: 2 865.1288 3406.3637 1705.5765 18.3353 -7784.0174 2687.7770 0.0000 0.0000 0.0000 899.1640 0.0000 899.1640 899.1640 0.0000 ENERGY: 3 861.5647 3397.9300 1705.5261 18.3111 -7785.0699 2373.7950 0.0000 0.0000 0.0000 572.0570 0.0000 572.0570 572.0570 0.0000 ENERGY: 4 855.2972 3381.2368 1705.4271 18.2639 -7787.1602 1854.9063 0.0000 0.0000 0.0000 27.9711 0.0000 27.9711 27.9711 0.0000 ENERGY: 5 846.2029 3348.5352 1705.2368 18.1741 -7791.2853 1135.3021 0.0000 0.0000 0.0000 -737.8342 0.0000 -737.8342 -737.8342 0.0000 ENERGY: 6 841.7336 3285.7874 1704.8880 18.0128 -7799.3381 401.1187 0.0000 0.0000 0.0000 -1547.7976 0.0000 -1547.7976 -1547.7976 0.0000 ENERGY: 7 886.8293 3170.4248 1704.3246 17.7626 -7814.8050 -79.9487 0.0000 0.0000 0.0000 -2115.4124 0.0000 -2115.4124 -2115.4124 0.0000 ENERGY: 8 1178.7191 2979.6719 1703.7485 17.5457 -7843.9392 -331.3830 0.0000 0.0000 0.0000 -2295.6368 0.0000 -2295.6368 -2295.6368 0.0000 ENERGY: 9 2367.6817 2806.9632 1704.1491 18.2030 -7897.9290 -481.3588 0.0000 0.0000 0.0000 -1482.2908 0.0000 -1482.2908 -1482.2908 0.0000 BRACKET: 0.000192 813.346 -8.83937e+06 1.13459e+06 1.13366e+07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10 1121.5817 3003.6235 1703.7880 17.5540 -7839.8706 -308.6967 0.0000 0.0000 0.0000 -2302.0201 0.0000 -2302.0201 -2302.0201 0.0000 BRACKET: 6.4e-05 186.608 -8.83937e+06 244275 1.13459e+06 ENERGY: 11 1089.7906 3018.4869 1703.8181 17.5626 -7837.4280 -294.0556 0.0000 0.0000 0.0000 -2301.8254 0.0000 -2301.8254 -2301.8254 0.0000 BRACKET: 1.46712e-05 6.38321 -320115 244275 1.13459e+06 ENERGY: 12 1107.4902 3010.0596 1703.8005 17.5574 -7838.8058 -302.4169 0.0000 0.0000 0.0000 -2302.3150 0.0000 -2302.3150 -2302.3150 0.0000 BRACKET: 5.48098e-06 0.489612 -320115 1435.65 244275 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 477.137 ENERGY: 13 1099.2261 3006.6818 1703.7406 17.5472 -7840.1719 -308.3625 0.0000 0.0000 0.0000 -2321.3388 0.0000 -2321.3388 -2321.3388 0.0000 ENERGY: 14 1091.0169 3003.3237 1703.6809 17.5377 -7841.5377 -314.2608 0.0000 0.0000 0.0000 -2340.2393 0.0000 -2340.2393 -2340.2393 0.0000 ENERGY: 15 1074.7638 2996.6664 1703.5625 17.5210 -7844.2684 -325.9179 0.0000 0.0000 0.0000 -2377.6726 0.0000 -2377.6726 -2377.6726 0.0000 ENERGY: 16 1042.9186 2983.5870 1703.3294 17.4964 -7849.7261 -348.6869 0.0000 0.0000 0.0000 -2451.0815 0.0000 -2451.0815 -2451.0815 0.0000 ENERGY: 17 981.8797 2958.3623 1702.8782 17.4827 -7860.6272 -392.1426 0.0000 0.0000 0.0000 -2592.1669 0.0000 -2592.1669 -2592.1669 0.0000 ENERGY: 18 870.4565 2911.6019 1702.0349 17.5977 -7882.3725 -471.4568 0.0000 0.0000 0.0000 -2852.1383 0.0000 -2852.1383 -2852.1383 0.0000 ENERGY: 19 690.5926 2832.4877 1700.5838 18.3996 -7925.6397 -604.6587 0.0000 0.0000 0.0000 -3288.2348 0.0000 -3288.2348 -3288.2348 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20 505.2477 2729.5112 1698.6104 22.3112 -8011.3088 -798.3785 0.0000 0.0000 0.0000 -3854.0068 0.0000 -3854.0068 -3854.0068 0.0000 ENERGY: 21 845.7949 2730.4573 1698.2967 39.5297 -8179.4094 -1025.3453 0.0000 0.0000 0.0000 -3890.6761 0.0000 -3890.6761 -3890.6761 0.0000 ENERGY: 22 4418.2376 3484.2052 1711.7894 112.9080 -8504.3370 -1220.3839 0.0000 0.0000 0.0000 2.4193 0.0000 2.4193 2.4193 0.0000 BRACKET: 0.001536 3893.1 -1.45996e+06 1.26955e+06 6.27031e+06 ENERGY: 23 565.4080 2696.7538 1697.8482 29.8025 -8100.3635 -936.3798 0.0000 0.0000 0.0000 -4046.9307 0.0000 -4046.9307 -4046.9307 0.0000 BRACKET: 0.000512 192.924 -1.45996e+06 12366.8 1.26955e+06 ENERGY: 24 547.4933 2696.6483 1697.8644 28.8962 -8091.5108 -924.7282 0.0000 0.0000 0.0000 -4045.3368 0.0000 -4045.3368 -4045.3368 0.0000 BRACKET: 0.000269296 156.255 -130699 12366.8 1.26955e+06 ENERGY: 25 563.4971 2696.7100 1697.8492 29.7103 -8099.4787 -935.2327 0.0000 0.0000 0.0000 -4046.9448 0.0000 -4046.9448 -4046.9448 0.0000 BRACKET: 2.69671e-05 1.60795 -130699 -1906.18 12366.8 ENERGY: 26 563.7508 2696.7154 1697.8491 29.7226 -8099.5969 -935.3861 0.0000 0.0000 0.0000 -4046.9451 0.0000 -4046.9451 -4046.9451 0.0000 BRACKET: 2.69671e-06 0.0144494 -1906.18 0.261327 12366.8 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 198.514 ENERGY: 27 549.6359 2681.9351 1697.7516 29.6316 -8100.6846 -936.6192 0.0000 0.0000 0.0000 -4078.3495 0.0000 -4078.3495 -4078.3495 0.0000 ENERGY: 28 536.0515 2667.3233 1697.6564 29.5427 -8101.7734 -937.8388 0.0000 0.0000 0.0000 -4109.0383 0.0000 -4109.0383 -4109.0383 0.0000 ENERGY: 29 510.4724 2638.6064 1697.4732 29.3709 -8103.9543 -940.2380 0.0000 0.0000 0.0000 -4168.2695 0.0000 -4168.2695 -4168.2695 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 30 465.6618 2583.2082 1697.1353 29.0527 -8108.3288 -944.8769 0.0000 0.0000 0.0000 -4278.1476 0.0000 -4278.1476 -4278.1476 0.0000 ENERGY: 31 401.3407 2480.6271 1696.5782 28.5218 -8117.1289 -953.5215 0.0000 0.0000 0.0000 -4463.5826 0.0000 -4463.5826 -4463.5826 0.0000 ENERGY: 32 373.1333 2308.9077 1695.9712 27.9292 -8134.9334 -968.3150 0.0000 0.0000 0.0000 -4697.3070 0.0000 -4697.3070 -4697.3070 0.0000 ENERGY: 33 711.6990 2104.0004 1697.0971 29.1052 -8171.3576 -988.1223 0.0000 0.0000 0.0000 -4617.5780 0.0000 -4617.5780 -4617.5780 0.0000 BRACKET: 0.000768 233.724 -1.27003e+06 -556187 866328 ENERGY: 34 443.2849 2206.4916 1696.0120 27.9683 -8149.0326 -977.5924 0.0000 0.0000 0.0000 -4752.8682 0.0000 -4752.8682 -4752.8682 0.0000 BRACKET: 0.000512 135.29 -556187 408.374 866328 ENERGY: 35 432.6615 2215.4589 1695.9862 27.9423 -8147.6153 -976.7539 0.0000 0.0000 0.0000 -4752.3203 0.0000 -4752.3203 -4752.3203 0.0000 BRACKET: 0.000331997 135.29 -55202.6 408.374 866328 ENERGY: 36 442.1866 2207.3755 1696.0092 27.9655 -8148.8908 -977.5094 0.0000 0.0000 0.0000 -4752.8635 0.0000 -4752.8635 -4752.8635 0.0000 BRACKET: 0.000313997 135.29 -5152.2 408.374 866328 ENERGY: 37 443.1747 2206.5799 1696.0117 27.9680 -8149.0184 -977.5841 0.0000 0.0000 0.0000 -4752.8682 0.0000 -4752.8682 -4752.8682 0.0000 BRACKET: 2.00003e-06 0.00476996 -5152.2 -147.679 408.374 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 132.49 ENERGY: 38 437.2116 2184.1658 1696.1410 28.3238 -8159.5520 -987.6181 0.0000 0.0000 0.0000 -4801.3279 0.0000 -4801.3279 -4801.3279 0.0000 ENERGY: 39 431.6268 2162.1437 1696.2914 28.6994 -8170.0814 -997.5126 0.0000 0.0000 0.0000 -4848.8328 0.0000 -4848.8328 -4848.8328 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40 421.5900 2119.2804 1696.6552 29.5094 -8191.1276 -1016.8949 0.0000 0.0000 0.0000 -4940.9874 0.0000 -4940.9874 -4940.9874 0.0000 ENERGY: 41 406.0384 2038.3089 1697.6362 31.3610 -8233.1701 -1054.1083 0.0000 0.0000 0.0000 -5113.9339 0.0000 -5113.9339 -5113.9339 0.0000 ENERGY: 42 393.0075 1895.6197 1700.6161 35.9601 -8317.0594 -1122.8705 0.0000 0.0000 0.0000 -5414.7266 0.0000 -5414.7266 -5414.7266 0.0000 ENERGY: 43 440.0520 1688.8784 1710.7204 48.5140 -8484.0882 -1241.1758 0.0000 0.0000 0.0000 -5837.0991 0.0000 -5837.0991 -5837.0991 0.0000 ENERGY: 44 847.2772 1600.8250 1747.5254 85.4470 -8815.4179 -1418.7335 0.0000 0.0000 0.0000 -5953.0768 0.0000 -5953.0768 -5953.0768 0.0000 ENERGY: 45 3263.7296 2819.1003 1861.0488 197.4735 -9469.4702 -1591.8713 0.0000 0.0000 0.0000 -2919.9893 0.0000 -2919.9893 -2919.9893 0.0000 BRACKET: 0.00354595 3033.09 -512350 326793 2.33328e+06 ENERGY: 46 638.2198 1582.2823 1730.8734 69.5226 -8688.4107 -1358.5079 0.0000 0.0000 0.0000 -6026.0205 0.0000 -6026.0205 -6026.0205 0.0000 BRACKET: 0.00118198 188.921 -512350 -3772.77 326793 ENERGY: 47 656.0496 1581.1533 1732.4074 71.0224 -8701.1330 -1364.9529 0.0000 0.0000 0.0000 -6025.4533 0.0000 -6025.4533 -6025.4533 0.0000 BRACKET: 0.000772915 188.921 -512350 -3772.77 28750.6 ENERGY: 48 640.2551 1582.1175 1731.0499 69.6956 -8689.8876 -1359.2610 0.0000 0.0000 0.0000 -6026.0305 0.0000 -6026.0305 -6026.0305 0.0000 BRACKET: 4.54519e-05 0.577198 -3772.77 -3.42518 28750.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 221.19 ENERGY: 49 541.9991 1531.6237 1734.6824 73.2443 -8733.2346 -1384.9415 0.0000 0.0000 0.0000 -6236.6266 0.0000 -6236.6266 -6236.6266 0.0000 Info: Initial time: 1 CPUs 1.961 s/step 22.6968 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 50 461.2597 1493.6395 1738.7332 77.0183 -8776.4429 -1409.2562 0.0000 0.0000 0.0000 -6415.0486 0.0000 -6415.0486 -6415.0486 0.0000 ENERGY: 51 352.8747 1456.5272 1747.9555 85.2737 -8862.4535 -1453.9198 0.0000 0.0000 0.0000 -6673.7423 0.0000 -6673.7423 -6673.7423 0.0000 ENERGY: 52 353.9675 1545.3642 1769.9537 104.8713 -9032.9263 -1527.9601 0.0000 0.0000 0.0000 -6786.7297 0.0000 -6786.7297 -6786.7297 0.0000 ENERGY: 53 1294.2066 2412.3847 1823.1315 159.1334 -9368.2283 -1613.8574 0.0000 0.0000 0.0000 -5293.2295 0.0000 -5293.2295 -5293.2295 0.0000 BRACKET: 0.00122908 1493.5 -939405 399297 3.29804e+06 ENERGY: 54 322.7582 1495.8357 1763.0340 98.6198 -8982.7188 -1508.1549 0.0000 0.0000 0.0000 -6810.6260 0.0000 -6810.6260 -6810.6260 0.0000 BRACKET: 0.000409692 136.884 -939405 -3812.36 399297 ENERGY: 55 324.6951 1499.8977 1763.7119 99.2270 -8987.7472 -1510.2142 0.0000 0.0000 0.0000 -6810.4297 0.0000 -6810.4297 -6810.4297 0.0000 BRACKET: 0.000300646 136.884 -939405 -3812.36 36220.7 ENERGY: 56 322.9402 1496.2331 1763.1017 98.6803 -8983.2217 -1508.3616 0.0000 0.0000 0.0000 -6810.6282 0.0000 -6810.6282 -6810.6282 0.0000 BRACKET: 1.21162e-05 0.198467 -3812.36 188.189 36220.7 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 68.9518 ENERGY: 57 311.8699 1381.2337 1757.5516 73.8349 -9094.5367 -1547.8908 0.0000 0.0000 0.0000 -7117.9375 0.0000 -7117.9375 -7117.9375 0.0000 ENERGY: 58 444.9887 1353.2199 1754.3826 62.4113 -9203.8292 -1579.1534 0.0000 0.0000 0.0000 -7167.9802 0.0000 -7167.9802 -7167.9802 0.0000 ENERGY: 59 1154.3798 1560.4419 1755.3749 82.2231 -9416.4585 -1618.8113 0.0000 0.0000 0.0000 -6482.8501 0.0000 -6482.8501 -6482.8501 0.0000 BRACKET: 0.00189219 685.13 -284139 126349 963462 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 60 388.6671 1352.4703 1755.1073 64.4409 -9170.4752 -1570.3916 0.0000 0.0000 0.0000 -7180.1812 0.0000 -7180.1812 -7180.1812 0.0000 BRACKET: 0.00063073 62.2437 -284139 -297.168 126349 ENERGY: 61 393.6809 1352.1714 1755.0249 64.1782 -9173.8191 -1571.3008 0.0000 0.0000 0.0000 -7180.0645 0.0000 -7180.0645 -7180.0645 0.0000 BRACKET: 0.000456383 62.2437 -284139 -297.168 12344.4 ENERGY: 62 389.1623 1352.4367 1755.0990 64.4140 -9170.8097 -1570.4829 0.0000 0.0000 0.0000 -7180.1806 0.0000 -7180.1806 -7180.1806 0.0000 BRACKET: 0.000438948 62.2437 -284139 -297.168 966.76 ENERGY: 63 388.7834 1352.4624 1755.1054 64.4346 -9170.5539 -1570.4131 0.0000 0.0000 0.0000 -7180.1813 0.0000 -7180.1813 -7180.1813 0.0000 BRACKET: 1.93719e-06 0.000716231 -297.168 -0.00265846 966.76 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 52.0057 ENERGY: 64 358.3518 1290.8777 1748.5984 56.9212 -9257.8971 -1589.8700 0.0000 0.0000 0.0000 -7393.0180 0.0000 -7393.0180 -7393.0180 0.0000 ENERGY: 65 383.1175 1266.3880 1744.8790 55.9791 -9344.9983 -1605.2621 0.0000 0.0000 0.0000 -7499.8969 0.0000 -7499.8969 -7499.8969 0.0000 ENERGY: 66 607.4341 1329.8775 1746.3143 71.2143 -9518.4332 -1624.3715 0.0000 0.0000 0.0000 -7387.9646 0.0000 -7387.9646 -7387.9646 0.0000 BRACKET: 0.00153106 111.932 -313687 -104574 327590 ENERGY: 67 415.8539 1267.9938 1744.1229 57.7184 -9387.4234 -1611.3428 0.0000 0.0000 0.0000 -7513.0773 0.0000 -7513.0773 -7513.0773 0.0000 BRACKET: 0.00102071 125.113 -104574 -1062.63 327590 ENERGY: 68 428.8078 1270.3035 1744.0326 58.5319 -9400.5514 -1613.0387 0.0000 0.0000 0.0000 -7511.9144 0.0000 -7511.9144 -7511.9144 0.0000 BRACKET: 0.000326276 13.1805 -104574 -1062.63 31226.7 ENERGY: 69 417.0889 1268.1861 1744.1108 57.7940 -9388.7365 -1611.5164 0.0000 0.0000 0.0000 -7513.0731 0.0000 -7513.0731 -7513.0731 0.0000 BRACKET: 0.000256833 13.1805 -104574 -1062.63 2161.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 70 416.2595 1268.0563 1744.1188 57.7432 -9387.8563 -1611.4002 0.0000 0.0000 0.0000 -7513.0787 0.0000 -7513.0787 -7513.0787 0.0000 BRACKET: 7.7159e-06 0.00558899 -1062.63 -0.0624063 2161.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 53.5515 ENERGY: 71 364.8784 1265.5329 1743.2593 56.4177 -9487.6293 -1632.9713 0.0000 0.0000 0.0000 -7690.5122 0.0000 -7690.5122 -7690.5122 0.0000 ENERGY: 72 382.9138 1294.1676 1744.5984 56.6922 -9587.1026 -1650.2463 0.0000 0.0000 0.0000 -7758.9768 0.0000 -7758.9768 -7758.9768 0.0000 ENERGY: 73 646.3890 1443.4233 1754.0720 62.0532 -9785.1300 -1672.0183 0.0000 0.0000 0.0000 -7551.2108 0.0000 -7551.2108 -7551.2108 0.0000 BRACKET: 0.0012922 207.766 -286973 -29259.1 519588 ENERGY: 74 395.2507 1303.5986 1745.1356 56.9394 -9606.9609 -1653.1903 0.0000 0.0000 0.0000 -7759.2269 0.0000 -7759.2269 -7759.2269 0.0000 BRACKET: 0.000861463 208.016 -29259.1 23526.6 519588 ENERGY: 75 389.3915 1299.2492 1744.8853 56.8215 -9598.1237 -1651.9010 0.0000 0.0000 0.0000 -7759.6772 0.0000 -7759.6772 -7759.6772 0.0000 BRACKET: 8.61463e-05 0.700394 -29259.1 -21.5366 23526.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 38.614 ENERGY: 76 369.3366 1283.2470 1746.2474 50.3637 -9677.9415 -1674.4831 0.0000 0.0000 0.0000 -7903.2299 0.0000 -7903.2299 -7903.2299 0.0000 ENERGY: 77 381.3668 1286.7392 1748.9159 49.7508 -9757.2845 -1692.2715 0.0000 0.0000 0.0000 -7982.7832 0.0000 -7982.7832 -7982.7832 0.0000 ENERGY: 78 498.9435 1350.9016 1758.1388 65.4271 -9914.5622 -1713.5297 0.0000 0.0000 0.0000 -7954.6809 0.0000 -7954.6809 -7954.6809 0.0000 BRACKET: 0.00136942 79.5534 -243685 -105397 166963 ENERGY: 79 412.1145 1302.5970 1751.8744 53.1957 -9818.3695 -1702.7774 0.0000 0.0000 0.0000 -8001.3652 0.0000 -8001.3652 -8001.3652 0.0000 BRACKET: 0.000912947 46.6843 -105397 74.707 166963 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80 408.2040 1300.4991 1751.5436 52.7000 -9812.2736 -1701.8551 0.0000 0.0000 0.0000 -8001.1820 0.0000 -8001.1820 -8001.1820 0.0000 BRACKET: 0.000594984 46.6843 -10443.5 74.707 166963 ENERGY: 81 411.7151 1302.3821 1751.8410 53.1447 -9817.7600 -1702.6864 0.0000 0.0000 0.0000 -8001.3636 0.0000 -8001.3636 -8001.3636 0.0000 BRACKET: 0.000563188 46.6843 -976.975 74.707 166963 ENERGY: 82 412.0745 1302.5755 1751.8710 53.1906 -9818.3085 -1702.7683 0.0000 0.0000 0.0000 -8001.3652 0.0000 -8001.3652 -8001.3652 0.0000 BRACKET: 3.53292e-06 0.00160163 -976.975 -30.4601 74.707 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 38.0677 ENERGY: 83 379.3305 1291.1586 1754.9930 56.1470 -9892.8586 -1715.8668 0.0000 0.0000 0.0000 -8127.0962 0.0000 -8127.0962 -8127.0962 0.0000 ENERGY: 84 378.6159 1292.1498 1759.1151 62.5592 -9966.7472 -1725.4711 0.0000 0.0000 0.0000 -8199.7783 0.0000 -8199.7783 -8199.7783 0.0000 ENERGY: 85 470.5337 1332.0041 1770.3171 85.5639 -10112.5260 -1734.0520 0.0000 0.0000 0.0000 -8188.1592 0.0000 -8188.1592 -8188.1592 0.0000 BRACKET: 0.00120391 72.6821 -246678 -115879 145945 ENERGY: 86 404.1453 1303.5382 1763.6106 71.1252 -10031.8717 -1731.0551 0.0000 0.0000 0.0000 -8220.5076 0.0000 -8220.5076 -8220.5076 0.0000 BRACKET: 0.000802605 32.3484 -115879 -288.906 145945 ENERGY: 87 409.0556 1305.6662 1764.2270 72.3835 -10039.9743 -1731.5555 0.0000 0.0000 0.0000 -8220.1975 0.0000 -8220.1975 -8220.1975 0.0000 BRACKET: 0.000401323 20.7293 -115879 -288.906 14203.3 ENERGY: 88 404.6191 1303.7439 1763.6717 71.2491 -10032.6823 -1731.1071 0.0000 0.0000 0.0000 -8220.5056 0.0000 -8220.5056 -8220.5056 0.0000 BRACKET: 0.000361194 20.7293 -115879 -288.906 1159.46 ENERGY: 89 404.2395 1303.5791 1763.6227 71.1499 -10032.0334 -1731.0655 0.0000 0.0000 0.0000 -8220.5077 0.0000 -8220.5077 -8220.5077 0.0000 BRACKET: 4.45869e-06 0.00206919 -288.906 -0.00824295 1159.46 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 32.0715 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 90 381.0937 1308.6834 1767.4043 68.4037 -10111.3757 -1742.5847 0.0000 0.0000 0.0000 -8328.3753 0.0000 -8328.3753 -8328.3753 0.0000 ENERGY: 91 383.0794 1327.1063 1771.8843 66.4442 -10190.3384 -1751.7810 0.0000 0.0000 0.0000 -8393.6052 0.0000 -8393.6052 -8393.6052 0.0000 ENERGY: 92 468.5233 1406.1288 1782.8678 64.9543 -10347.1008 -1762.9486 0.0000 0.0000 0.0000 -8387.5752 0.0000 -8387.5752 -8387.5752 0.0000 BRACKET: 0.00120402 65.2298 -216316 -107919 127845 ENERGY: 93 408.8665 1356.8589 1776.6884 65.3388 -10263.8134 -1758.2255 0.0000 0.0000 0.0000 -8414.2864 0.0000 -8414.2864 -8414.2864 0.0000 BRACKET: 0.000802681 26.7112 -107919 -1356.64 127845 ENERGY: 94 413.3407 1361.0386 1777.2728 65.2581 -10272.1622 -1758.8249 0.0000 0.0000 0.0000 -8414.0770 0.0000 -8414.0770 -8414.0770 0.0000 BRACKET: 0.000417967 20.6812 -107919 -1356.64 11164.7 ENERGY: 95 409.3363 1357.3043 1776.7514 65.3296 -10264.7192 -1758.2919 0.0000 0.0000 0.0000 -8414.2895 0.0000 -8414.2895 -8414.2895 0.0000 BRACKET: 4.2746e-05 0.212483 -1356.64 -2.51524 11164.7 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 35.5261 ENERGY: 96 387.0263 1366.2038 1779.7322 57.3082 -10341.1632 -1767.9347 0.0000 0.0000 0.0000 -8518.8274 0.0000 -8518.8274 -8518.8274 0.0000 ENERGY: 97 383.5553 1390.3822 1783.4776 51.3914 -10417.1898 -1774.7320 0.0000 0.0000 0.0000 -8583.1153 0.0000 -8583.1153 -8583.1153 0.0000 ENERGY: 98 437.0631 1487.1228 1793.2334 46.4319 -10567.9541 -1779.4478 0.0000 0.0000 0.0000 -8583.5507 0.0000 -8583.5507 -8583.5507 0.0000 ENERGY: 99 852.9872 1890.7425 1821.7130 67.8220 -10863.9405 -1749.6684 0.0000 0.0000 0.0000 -7980.3443 0.0000 -7980.3443 -7980.3443 0.0000 BRACKET: 0.00209999 603.206 -124824 128998 766231 Info: Initial time: 1 CPUs 1.93859 s/step 22.4374 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100 399.8421 1430.6990 1788.0033 47.7072 -10493.1520 -1778.6148 0.0000 0.0000 0.0000 -8605.5152 0.0000 -8605.5152 -8605.5152 0.0000 BRACKET: 0.000699998 22.3999 -124824 -1372.07 128998 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES ENERGY: 101 402.5877 1435.5919 1788.4929 47.4711 -10500.6519 -1778.8348 0.0000 0.0000 0.0000 -8605.3430 0.0000 -8605.3430 -8605.3430 0.0000 BRACKET: 0.00038651 22.3999 -124824 -1372.07 11268.7 ENERGY: 102 400.1302 1431.2227 1788.0562 47.6804 -10493.9672 -1778.6401 0.0000 0.0000 0.0000 -8605.5178 0.0000 -8605.5178 -8605.5178 0.0000 BRACKET: 3.48319e-05 0.174723 -1372.07 -2.47148 11268.7 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 31.1235 ENERGY: 103 400.7475 1423.3605 1792.7313 42.6841 -10606.2712 -1799.5159 0.0000 0.0000 0.0000 -8746.2638 0.0000 -8746.2638 -8746.2638 0.0000 ENERGY: 104 485.8115 1463.3428 1799.7323 44.5504 -10716.5352 -1809.9689 0.0000 0.0000 0.0000 -8733.0671 0.0000 -8733.0671 -8733.0671 0.0000 BRACKET: 0.00142085 140.746 -311235 -88075.8 124930 ENERGY: 105 426.2059 1433.8971 1795.3373 42.5963 -10652.0481 -1805.1207 0.0000 0.0000 0.0000 -8759.1322 0.0000 -8759.1322 -8759.1322 0.0000 BRACKET: 0.000710427 26.0651 -88075.8 151.267 124930 ENERGY: 106 423.0377 1432.4711 1795.0587 42.5515 -10647.4860 -1804.6409 0.0000 0.0000 0.0000 -8759.0079 0.0000 -8759.0079 -8759.0079 0.0000 BRACKET: 0.000446416 26.0651 -8627.68 151.267 124930 ENERGY: 107 425.8830 1433.7507 1795.3092 42.5913 -10651.5920 -1805.0735 0.0000 0.0000 0.0000 -8759.1314 0.0000 -8759.1314 -8759.1314 0.0000 BRACKET: 0.000420015 26.0651 -726.375 151.267 124930 ENERGY: 108 426.1502 1433.8718 1795.3324 42.5954 -10651.9695 -1805.1126 0.0000 0.0000 0.0000 -8759.1323 0.0000 -8759.1323 -8759.1323 0.0000 BRACKET: 2.93345e-06 0.000881754 -726.375 0.00232647 151.267 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 24.1196 ENERGY: 109 412.7292 1426.6682 1796.8463 41.1192 -10694.1014 -1817.2998 0.0000 0.0000 0.0000 -8834.0382 0.0000 -8834.0382 -8834.0382 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 110 415.7884 1427.4862 1798.8882 40.3279 -10736.0213 -1827.3386 0.0000 0.0000 0.0000 -8880.8693 0.0000 -8880.8693 -8880.8693 0.0000 ENERGY: 111 467.5354 1453.5137 1804.5483 40.7629 -10819.2116 -1841.0019 0.0000 0.0000 0.0000 -8893.8533 0.0000 -8893.8533 -8893.8533 0.0000 ENERGY: 112 749.4995 1609.4752 1822.0813 49.4068 -10982.9108 -1842.1657 0.0000 0.0000 0.0000 -8594.6138 0.0000 -8594.6138 -8594.6138 0.0000 BRACKET: 0.00222393 299.239 -89495.7 54001.4 357324 ENERGY: 113 441.0703 1439.8116 1802.1653 40.2860 -10787.9063 -1836.8491 0.0000 0.0000 0.0000 -8901.4222 0.0000 -8901.4222 -8901.4222 0.0000 BRACKET: 0.00074131 20.5529 -89495.7 99.8275 54001.4 ENERGY: 114 437.5057 1438.0080 1801.8010 40.2436 -10782.7330 -1836.0471 0.0000 0.0000 0.0000 -8901.2217 0.0000 -8901.2217 -8901.2217 0.0000 BRACKET: 0.000326022 7.56895 -8791.22 99.8275 54001.4 ENERGY: 115 440.7036 1439.6255 1802.1285 40.2813 -10787.3891 -1836.7704 0.0000 0.0000 0.0000 -8901.4206 0.0000 -8901.4206 -8901.4206 0.0000 BRACKET: 0.000284493 7.56895 -788.984 99.8275 54001.4 ENERGY: 116 441.0290 1439.7906 1802.1611 40.2855 -10787.8482 -1836.8403 0.0000 0.0000 0.0000 -8901.4222 0.0000 -8901.4222 -8901.4222 0.0000 BRACKET: 4.61432e-06 0.00161583 -788.984 0.00204291 99.8275 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.4927 ENERGY: 117 420.2476 1447.5497 1806.0148 40.9119 -10892.9066 -1848.5826 0.0000 0.0000 0.0000 -9026.7652 0.0000 -9026.7652 -9026.7652 0.0000 ENERGY: 118 463.9211 1486.0252 1812.5032 44.9847 -10997.2714 -1852.0077 0.0000 0.0000 0.0000 -9041.8449 0.0000 -9041.8449 -9041.8449 0.0000 ENERGY: 119 816.8233 1663.1542 1832.8725 62.0308 -11203.6638 -1832.7603 0.0000 0.0000 0.0000 -8661.5433 0.0000 -8661.5433 -8661.5433 0.0000 BRACKET: 0.00192256 380.302 -113482 71343.2 548676 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 120 439.0186 1467.8215 1809.7618 43.0729 -10958.1163 -1851.7053 0.0000 0.0000 0.0000 -9050.1468 0.0000 -9050.1468 -9050.1468 0.0000 BRACKET: 0.000640853 23.3816 -113482 -1665.61 71343.2 ENERGY: 121 441.0246 1469.4360 1810.0197 43.2440 -10962.0365 -1851.7893 0.0000 0.0000 0.0000 -9050.1015 0.0000 -9050.1015 -9050.1015 0.0000 BRACKET: 0.000423994 23.3816 -113482 -1665.61 5430.55 ENERGY: 122 439.4806 1468.1968 1809.8221 43.1127 -10959.0375 -1851.7261 0.0000 0.0000 0.0000 -9050.1515 0.0000 -9050.1515 -9050.1515 0.0000 BRACKET: 2.40954e-05 0.0499933 -1665.61 -2.21155 5430.55 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 22.8267 ENERGY: 123 471.9478 1430.5507 1811.9236 43.8390 -11045.5072 -1868.7267 0.0000 0.0000 0.0000 -9155.9728 0.0000 -9155.9728 -9155.9728 0.0000 ENERGY: 124 565.3816 1420.3003 1815.8538 46.3177 -11131.0149 -1879.2990 0.0000 0.0000 0.0000 -9162.4605 0.0000 -9162.4605 -9162.4605 0.0000 ENERGY: 125 974.5883 1485.3572 1829.0227 56.3079 -11298.9596 -1881.1068 0.0000 0.0000 0.0000 -8834.7904 0.0000 -8834.7904 -8834.7904 0.0000 BRACKET: 0.00202044 327.67 -85056 68174.9 434062 ENERGY: 126 516.4919 1421.3768 1813.9093 45.0196 -11093.6753 -1875.4533 0.0000 0.0000 0.0000 -9172.3310 0.0000 -9172.3310 -9172.3310 0.0000 BRACKET: 0.000673481 16.3582 -85056 -737.81 68174.9 ENERGY: 127 520.8067 1421.0281 1814.0882 45.1346 -11097.4178 -1875.8930 0.0000 0.0000 0.0000 -9172.2532 0.0000 -9172.2532 -9172.2532 0.0000 BRACKET: 0.000407936 16.3582 -85056 -737.81 6014.23 ENERGY: 128 516.9576 1421.3361 1813.9287 45.0320 -11094.0846 -1875.5020 0.0000 0.0000 0.0000 -9172.3322 0.0000 -9172.3322 -9172.3322 0.0000 BRACKET: 2.9505e-05 0.078961 -737.81 -0.875398 6014.23 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 23.6935 ENERGY: 129 510.1895 1386.1719 1814.1709 44.3748 -11137.6502 -1892.1970 0.0000 0.0000 0.0000 -9274.9402 0.0000 -9274.9402 -9274.9402 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 130 548.5503 1378.5755 1815.7070 45.4895 -11180.2091 -1900.5971 0.0000 0.0000 0.0000 -9292.4839 0.0000 -9292.4839 -9292.4839 0.0000 ENERGY: 131 768.5417 1446.1846 1822.6254 52.7928 -11262.4279 -1892.2016 0.0000 0.0000 0.0000 -9064.4851 0.0000 -9064.4851 -9064.4851 0.0000 BRACKET: 0.00185665 227.999 -96299.6 39727.2 338748 ENERGY: 132 532.7644 1377.9623 1815.1256 44.9848 -11167.8927 -1898.9987 0.0000 0.0000 0.0000 -9296.0543 0.0000 -9296.0543 -9296.0543 0.0000 BRACKET: 0.000618883 21.1141 -96299.6 -118.833 39727.2 ENERGY: 133 534.1715 1377.9187 1815.1788 45.0287 -11169.1281 -1899.1902 0.0000 0.0000 0.0000 -9296.0206 0.0000 -9296.0206 -9296.0206 0.0000 BRACKET: 0.000456357 21.1141 -96299.6 -118.833 3849.67 ENERGY: 134 532.9034 1377.9569 1815.1309 44.9891 -11168.0163 -1899.0182 0.0000 0.0000 0.0000 -9296.0542 0.0000 -9296.0542 -9296.0542 0.0000 BRACKET: 0.000440104 21.1141 -96299.6 -118.833 277.898 ENERGY: 135 532.8060 1377.9607 1815.1272 44.9861 -11167.9297 -1899.0045 0.0000 0.0000 0.0000 -9296.0543 0.0000 -9296.0543 -9296.0543 0.0000 BRACKET: 1.80585e-06 0.000175759 -118.833 -0.00139717 277.898 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.1009 ENERGY: 136 482.9885 1388.4893 1814.2664 42.3000 -11200.8361 -1908.1587 0.0000 0.0000 0.0000 -9380.9507 0.0000 -9380.9507 -9380.9507 0.0000 ENERGY: 137 479.2764 1427.1135 1814.6039 41.3043 -11232.9816 -1909.8428 0.0000 0.0000 0.0000 -9380.5262 0.0000 -9380.5262 -9380.5262 0.0000 BRACKET: 0.00128088 84.8964 -201009 -65338 66678.6 ENERGY: 138 475.4938 1404.1167 1814.2828 41.5957 -11216.8423 -1909.9424 0.0000 0.0000 0.0000 -9391.2958 0.0000 -9391.2958 -9391.2958 0.0000 BRACKET: 0.000640442 10.7696 -65338 -2.76644 66678.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 16.7557 ENERGY: 139 467.0198 1401.8347 1813.1406 39.7316 -11243.3661 -1916.2317 0.0000 0.0000 0.0000 -9437.8710 0.0000 -9437.8710 -9437.8710 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 140 467.4336 1405.0752 1812.3510 38.2934 -11269.8662 -1921.0834 0.0000 0.0000 0.0000 -9467.7964 0.0000 -9467.7964 -9467.7964 0.0000 ENERGY: 141 495.7804 1428.1577 1811.8505 36.7233 -11322.7994 -1926.3311 0.0000 0.0000 0.0000 -9476.6186 0.0000 -9476.6186 -9476.6186 0.0000 ENERGY: 142 676.6299 1542.2074 1815.3008 39.0123 -11428.4071 -1916.9518 0.0000 0.0000 0.0000 -9272.2085 0.0000 -9272.2085 -9272.2085 0.0000 BRACKET: 0.00196496 204.41 -65778.8 39871.3 280580 ENERGY: 143 480.7741 1416.9301 1811.8674 37.1038 -11303.0259 -1925.0824 0.0000 0.0000 0.0000 -9481.4328 0.0000 -9481.4328 -9481.4328 0.0000 BRACKET: 0.000654986 13.6365 -65778.8 -361.188 39871.3 ENERGY: 144 482.0331 1417.9127 1811.8565 37.0546 -11305.0037 -1925.2462 0.0000 0.0000 0.0000 -9481.3930 0.0000 -9481.3930 -9481.3930 0.0000 BRACKET: 0.00043467 13.6365 -65778.8 -361.188 3615.49 ENERGY: 145 480.8976 1417.0270 1811.8662 37.0987 -11303.2236 -1925.0991 0.0000 0.0000 0.0000 -9481.4332 0.0000 -9481.4332 -9481.4332 0.0000 BRACKET: 2.44795e-05 0.0402107 -361.188 36.0551 3615.49 ENERGY: 146 480.8852 1417.0173 1811.8663 37.0992 -11303.2039 -1925.0974 0.0000 0.0000 0.0000 -9481.4332 0.0000 -9481.4332 -9481.4332 0.0000 BRACKET: 2.44795e-06 0.000401938 -361.188 -3.67348 36.0551 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.7349 ENERGY: 147 487.4922 1405.7086 1808.7887 35.9706 -11356.4781 -1932.1122 0.0000 0.0000 0.0000 -9550.6302 0.0000 -9550.6302 -9550.6302 0.0000 ENERGY: 148 529.8024 1414.0649 1806.9056 36.1289 -11410.0597 -1933.8942 0.0000 0.0000 0.0000 -9557.0522 0.0000 -9557.0522 -9557.0522 0.0000 ENERGY: 149 738.6251 1492.8568 1806.7921 40.4004 -11518.1511 -1920.0152 0.0000 0.0000 0.0000 -9359.4918 0.0000 -9359.4918 -9359.4918 0.0000 BRACKET: 0.00189665 197.56 -60836.4 41852.5 278958 Info: Initial time: 1 CPUs 1.99156 s/step 23.0505 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 150 508.2815 1408.2948 1807.5183 35.9089 -11388.4643 -1933.8277 0.0000 0.0000 0.0000 -9562.2884 0.0000 -9562.2884 -9562.2884 0.0000 BRACKET: 0.000632216 11.6582 -60836.4 -438.563 41852.5 ENERGY: 151 510.1549 1408.7247 1807.4482 35.9214 -11390.6216 -1933.8743 0.0000 0.0000 0.0000 -9562.2466 0.0000 -9562.2466 -9562.2466 0.0000 BRACKET: 0.000403282 11.6582 -60836.4 -438.563 3726.13 ENERGY: 152 508.4760 1408.3386 1807.5108 35.9101 -11388.6916 -1933.8330 0.0000 0.0000 0.0000 -9562.2890 0.0000 -9562.2890 -9562.2890 0.0000 BRACKET: 2.54371e-05 0.0423725 -438.563 -0.402841 3726.13 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 16.2225 ENERGY: 153 487.4690 1414.5313 1805.0486 36.4177 -11433.7717 -1941.7518 0.0000 0.0000 0.0000 -9632.0569 0.0000 -9632.0569 -9632.0569 0.0000 ENERGY: 154 494.6029 1437.6219 1803.6769 38.3876 -11479.1050 -1944.1142 0.0000 0.0000 0.0000 -9648.9300 0.0000 -9648.9300 -9648.9300 0.0000 ENERGY: 155 598.6181 1537.6703 1804.2736 46.8908 -11570.5195 -1930.0189 0.0000 0.0000 0.0000 -9513.0857 0.0000 -9513.0857 -9513.0857 0.0000 BRACKET: 0.00177772 135.844 -73358 17017.9 218476 ENERGY: 156 491.1174 1431.9876 1803.8497 37.9059 -11470.6066 -1944.1145 0.0000 0.0000 0.0000 -9649.8605 0.0000 -9649.8605 -9649.8605 0.0000 BRACKET: 0.000592574 17.8036 -73358 -196.667 17017.9 ENERGY: 157 491.4209 1432.5234 1803.8307 37.9517 -11471.4560 -1944.1239 0.0000 0.0000 0.0000 -9649.8531 0.0000 -9649.8531 -9649.8531 0.0000 BRACKET: 0.000492821 17.8036 -73358 -196.667 1516.55 ENERGY: 158 491.1518 1432.0488 1803.8475 37.9112 -11470.7041 -1944.1157 0.0000 0.0000 0.0000 -9649.8606 0.0000 -9649.8606 -9649.8606 0.0000 BRACKET: 1.10836e-05 0.0074381 -196.667 -0.0548375 1516.55 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.3925 ENERGY: 159 461.0829 1444.4502 1802.2498 38.4639 -11510.4539 -1948.8651 0.0000 0.0000 0.0000 -9713.0722 0.0000 -9713.0722 -9713.0722 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 160 461.0999 1470.9249 1801.7821 40.2673 -11550.4426 -1947.8063 0.0000 0.0000 0.0000 -9724.1747 0.0000 -9724.1747 -9724.1747 0.0000 ENERGY: 161 548.4405 1568.3851 1804.2727 47.6636 -11631.0781 -1926.5076 0.0000 0.0000 0.0000 -9588.8237 0.0000 -9588.8237 -9588.8237 0.0000 BRACKET: 0.00175366 135.351 -63130.1 25062.2 210197 ENERGY: 162 458.1410 1461.9396 1801.7994 39.6265 -11539.0447 -1948.7185 0.0000 0.0000 0.0000 -9726.2567 0.0000 -9726.2567 -9726.2567 0.0000 BRACKET: 0.000584552 13.1845 -63130.1 -4.87665 25062.2 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 14.1387 ENERGY: 163 453.9578 1454.4041 1799.8421 39.0051 -11584.0969 -1945.6514 0.0000 0.0000 0.0000 -9782.5392 0.0000 -9782.5392 -9782.5392 0.0000 ENERGY: 164 479.3354 1462.4630 1799.0976 39.3729 -11629.5084 -1937.5570 0.0000 0.0000 0.0000 -9786.7964 0.0000 -9786.7964 -9786.7964 0.0000 ENERGY: 165 624.1500 1527.5143 1801.2906 43.1107 -11721.3636 -1905.2598 0.0000 0.0000 0.0000 -9630.5577 0.0000 -9630.5577 -9630.5577 0.0000 BRACKET: 0.00174699 156.239 -52116.5 37963.1 235829 ENERGY: 166 465.0830 1457.1613 1799.2611 39.0977 -11610.4258 -1941.5746 0.0000 0.0000 0.0000 -9791.3973 0.0000 -9791.3973 -9791.3973 0.0000 BRACKET: 0.00058233 8.858 -52116.5 -158.35 37963.1 ENERGY: 167 466.2719 1457.5657 1799.2351 39.1173 -11612.3313 -1941.2137 0.0000 0.0000 0.0000 -9791.3550 0.0000 -9791.3550 -9791.3550 0.0000 BRACKET: 0.000362596 8.858 -52116.5 -158.35 3624.17 ENERGY: 168 465.1996 1457.2005 1799.2584 39.0996 -11610.6164 -1941.5389 0.0000 0.0000 0.0000 -9791.3972 0.0000 -9791.3972 -9791.3972 0.0000 BRACKET: 0.000340623 8.858 -52116.5 -158.35 219.651 ENERGY: 169 465.1318 1457.1777 1799.2600 39.0985 -11610.5057 -1941.5596 0.0000 0.0000 0.0000 -9791.3973 0.0000 -9791.3973 -9791.3973 0.0000 BRACKET: 2.44149e-06 0.000155804 -158.35 -0.00276176 219.651 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 12.0522 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 170 475.4186 1445.5335 1798.2059 38.2693 -11657.8338 -1942.8680 0.0000 0.0000 0.0000 -9843.2745 0.0000 -9843.2745 -9843.2745 0.0000 ENERGY: 171 507.8216 1447.6423 1798.2383 38.4433 -11705.4640 -1940.3208 0.0000 0.0000 0.0000 -9853.6392 0.0000 -9853.6392 -9853.6392 0.0000 ENERGY: 172 648.2677 1495.1966 1801.5482 41.8425 -11801.6168 -1922.8446 0.0000 0.0000 0.0000 -9737.6064 0.0000 -9737.6064 -9737.6064 0.0000 BRACKET: 0.00179755 116.033 -52418.7 18558.4 180753 ENERGY: 173 497.2329 1445.7543 1798.1258 38.3015 -11693.1092 -1941.3587 0.0000 0.0000 0.0000 -9855.0534 0.0000 -9855.0534 -9855.0534 0.0000 BRACKET: 0.000599183 11.7789 -52418.7 -256.386 18558.4 ENERGY: 174 498.2209 1445.9005 1798.1337 38.3126 -11694.3438 -1941.2669 0.0000 0.0000 0.0000 -9855.0429 0.0000 -9855.0429 -9855.0429 0.0000 BRACKET: 0.000459629 11.7789 -52418.7 -256.386 1608.71 ENERGY: 175 497.3678 1445.7738 1798.1268 38.3030 -11693.2789 -1941.3462 0.0000 0.0000 0.0000 -9855.0537 0.0000 -9855.0537 -9855.0537 0.0000 BRACKET: 1.55061e-05 0.0107536 -256.386 -0.124814 1608.71 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 11.5795 ENERGY: 176 484.6541 1442.0855 1798.1380 38.3536 -11721.6121 -1943.9309 0.0000 0.0000 0.0000 -9902.3117 0.0000 -9902.3117 -9902.3117 0.0000 ENERGY: 177 493.0163 1451.7341 1799.1213 39.3269 -11750.1869 -1942.7921 0.0000 0.0000 0.0000 -9909.7804 0.0000 -9909.7804 -9909.7804 0.0000 ENERGY: 178 578.8599 1512.1535 1803.9838 44.0639 -11808.0402 -1928.7664 0.0000 0.0000 0.0000 -9797.7456 0.0000 -9797.7456 -9797.7456 0.0000 BRACKET: 0.00173724 112.035 -47457.7 22103.8 175664 ENERGY: 179 488.0571 1447.2356 1798.7060 38.9196 -11741.1384 -1943.5606 0.0000 0.0000 0.0000 -9911.7807 0.0000 -9911.7807 -9911.7807 0.0000 BRACKET: 0.00057908 9.46898 -47457.7 -164.834 22103.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 180 488.4553 1447.6249 1798.7431 38.9561 -11742.0422 -1943.5009 0.0000 0.0000 0.0000 -9911.7635 0.0000 -9911.7635 -9911.7635 0.0000 BRACKET: 0.000414516 9.46898 -47457.7 -164.834 2046.43 ENERGY: 181 488.0959 1447.2740 1798.7096 38.9232 -11741.2287 -1943.5548 0.0000 0.0000 0.0000 -9911.7808 0.0000 -9911.7808 -9911.7808 0.0000 BRACKET: 1.82848e-05 0.0172968 -164.834 56.1487 2046.43 ENERGY: 182 488.0860 1447.2642 1798.7087 38.9223 -11741.2058 -1943.5563 0.0000 0.0000 0.0000 -9911.7808 0.0000 -9911.7808 -9911.7808 0.0000 BRACKET: 1.82848e-06 0.000112412 -164.834 -0.00166197 56.1487 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 10.7848 ENERGY: 183 468.0433 1432.7182 1798.8409 38.6112 -11752.0858 -1941.5192 0.0000 0.0000 0.0000 -9955.3915 0.0000 -9955.3915 -9955.3915 0.0000 ENERGY: 184 466.0078 1431.1085 1799.9370 39.2284 -11763.0752 -1936.2110 0.0000 0.0000 0.0000 -9963.0045 0.0000 -9963.0045 -9963.0045 0.0000 ENERGY: 185 516.8333 1467.0474 1804.9810 43.1713 -11785.3616 -1915.4419 0.0000 0.0000 0.0000 -9868.7704 0.0000 -9868.7704 -9868.7704 0.0000 BRACKET: 0.00172252 94.2341 -44429.4 17927.3 148425 ENERGY: 186 464.7744 1430.2451 1799.5237 38.9570 -11759.9059 -1938.0754 0.0000 0.0000 0.0000 -9964.4809 0.0000 -9964.4809 -9964.4809 0.0000 BRACKET: 0.000574173 9.08944 -44429.4 -21.8866 17927.3 ENERGY: 187 464.8317 1430.2832 1799.5615 38.9808 -11760.2225 -1937.9013 0.0000 0.0000 0.0000 -9964.4665 0.0000 -9964.4665 -9964.4665 0.0000 BRACKET: 0.000425646 9.08944 -44429.4 -21.8866 1770.03 ENERGY: 188 464.7795 1430.2485 1799.5275 38.9594 -11759.9376 -1938.0581 0.0000 0.0000 0.0000 -9964.4808 0.0000 -9964.4808 -9964.4808 0.0000 BRACKET: 0.000410794 9.08944 -44429.4 -21.8866 157.282 ENERGY: 189 464.7751 1430.2455 1799.5242 38.9573 -11759.9098 -1938.0733 0.0000 0.0000 0.0000 -9964.4810 0.0000 -9964.4810 -9964.4810 0.0000 BRACKET: 1.6503e-06 0.000113927 -21.8866 -0.000198748 157.282 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 9.38478 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 190 469.0551 1407.8589 1800.3469 38.9101 -11776.7073 -1942.3192 0.0000 0.0000 0.0000 -10002.8555 0.0000 -10002.8555 -10002.8555 0.0000 ENERGY: 191 490.9057 1396.7485 1802.0031 39.7854 -11793.6462 -1943.9912 0.0000 0.0000 0.0000 -10008.1947 0.0000 -10008.1947 -10008.1947 0.0000 ENERGY: 192 589.2273 1408.0929 1807.7806 44.2769 -11827.9539 -1939.4412 0.0000 0.0000 0.0000 -9918.0174 0.0000 -9918.0174 -9918.0174 0.0000 BRACKET: 0.00175971 90.1774 -37191.9 19046.7 136457 ENERGY: 193 481.5451 1399.2533 1801.3499 39.3864 -11787.8993 -1943.7154 0.0000 0.0000 0.0000 -10010.0800 0.0000 -10010.0800 -10010.0800 0.0000 BRACKET: 0.000586571 7.22451 -37191.9 -29.4399 19046.7 ENERGY: 194 482.3902 1398.9452 1801.4110 39.4216 -11788.4733 -1943.7564 0.0000 0.0000 0.0000 -10010.0617 0.0000 -10010.0617 -10010.0617 0.0000 BRACKET: 0.000407968 7.22451 -37191.9 -29.4399 1873.98 ENERGY: 195 481.6287 1399.2219 1801.3560 39.3899 -11787.9567 -1943.7196 0.0000 0.0000 0.0000 -10010.0799 0.0000 -10010.0799 -10010.0799 0.0000 BRACKET: 0.000390108 7.22451 -37191.9 -29.4399 160.865 ENERGY: 196 481.5580 1399.2484 1801.3508 39.3870 -11787.9082 -1943.7161 0.0000 0.0000 0.0000 -10010.0800 0.0000 -10010.0800 -10010.0800 0.0000 BRACKET: 1.98448e-06 0.000134923 -29.4399 -0.000243521 160.865 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 9.44583 ENERGY: 197 480.1200 1391.6624 1802.0163 40.9737 -11810.8390 -1953.1445 0.0000 0.0000 0.0000 -10049.2111 0.0000 -10049.2111 -10049.2111 0.0000 ENERGY: 198 493.2928 1392.9340 1803.3628 43.3918 -11833.9506 -1960.0376 0.0000 0.0000 0.0000 -10061.0068 0.0000 -10061.0068 -10061.0068 0.0000 ENERGY: 199 569.2024 1421.9269 1808.0704 50.6918 -11880.7391 -1966.1492 0.0000 0.0000 0.0000 -9996.9968 0.0000 -9996.9968 -9996.9968 0.0000 BRACKET: 0.00167027 64.01 -45981.7 3971.01 113781 Info: Benchmark time: 1 CPUs 1.9539 s/step 22.6146 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 200 491.2869 1392.4106 1803.1977 43.1128 -11831.6312 -1959.4625 0.0000 0.0000 0.0000 -10061.0857 0.0000 -10061.0857 -10061.0857 0.0000 BRACKET: 0.000556755 11.8747 -45981.7 -1130.28 3971.01 WRITING COORDINATES TO DCD FILE AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES ENERGY: 201 491.7182 1392.5191 1803.2337 43.1739 -11832.1454 -1959.5922 0.0000 0.0000 0.0000 -10061.0927 0.0000 -10061.0927 -10061.0927 0.0000 BRACKET: 5.56755e-05 0.0859369 -1130.28 -1.36791 3971.01 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 9.3138 ENERGY: 202 471.8656 1394.7289 1802.7305 44.3754 -11847.2615 -1963.6227 0.0000 0.0000 0.0000 -10097.1838 0.0000 -10097.1838 -10097.1838 0.0000 ENERGY: 203 468.2157 1406.2951 1802.8515 46.0952 -11862.5421 -1965.2718 0.0000 0.0000 0.0000 -10104.3564 0.0000 -10104.3564 -10104.3564 0.0000 ENERGY: 204 513.8017 1457.5692 1804.9468 51.0911 -11893.6276 -1961.3036 0.0000 0.0000 0.0000 -10027.5223 0.0000 -10027.5223 -10027.5223 0.0000 BRACKET: 0.0016231 76.8341 -40179.9 13960.3 130329 ENERGY: 205 467.5643 1402.4378 1802.7612 45.6047 -11858.6072 -1965.0769 0.0000 0.0000 0.0000 -10105.3161 0.0000 -10105.3161 -10105.3161 0.0000 BRACKET: 0.000541032 8.1323 -40179.9 -101.9 13960.3 ENERGY: 206 467.5794 1402.7959 1802.7684 45.6522 -11859.0002 -1965.1035 0.0000 0.0000 0.0000 -10105.3078 0.0000 -10105.3078 -10105.3078 0.0000 BRACKET: 0.000416155 8.1323 -40179.9 -101.9 1297.98 ENERGY: 207 467.5653 1402.4733 1802.7619 45.6095 -11858.6465 -1965.0797 0.0000 0.0000 0.0000 -10105.3162 0.0000 -10105.3162 -10105.3162 0.0000 BRACKET: 1.38753e-05 0.00834079 -101.9 38.0303 1297.98 ENERGY: 208 467.5651 1402.4637 1802.7617 45.6082 -11858.6359 -1965.0789 0.0000 0.0000 0.0000 -10105.3162 0.0000 -10105.3162 -10105.3162 0.0000 BRACKET: 1.38753e-06 5.14818e-05 -101.9 -0.000641151 38.0303 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 8.45796 ENERGY: 209 455.6647 1391.6063 1801.4981 44.2380 -11866.2848 -1965.7086 0.0000 0.0000 0.0000 -10138.9863 0.0000 -10138.9863 -10138.9863 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 210 456.5296 1388.8040 1800.8736 43.8567 -11874.0095 -1964.0728 0.0000 0.0000 0.0000 -10148.0184 0.0000 -10148.0184 -10148.0184 0.0000 ENERGY: 211 495.4778 1407.2219 1801.5620 46.0935 -11889.6972 -1953.8572 0.0000 0.0000 0.0000 -10093.1992 0.0000 -10093.1992 -10093.1992 0.0000 BRACKET: 0.00163984 54.8192 -38873.7 5711.76 94983.5 ENERGY: 212 455.7211 1388.7151 1800.9179 43.8500 -11873.0130 -1964.4106 0.0000 0.0000 0.0000 -10148.2195 0.0000 -10148.2195 -10148.2195 0.0000 BRACKET: 0.000546613 9.23321 -38873.7 17.6437 5711.76 ENERGY: 213 455.2888 1388.7300 1800.9540 43.8548 -11872.3375 -1964.6183 0.0000 0.0000 0.0000 -10148.1282 0.0000 -10148.1282 -10148.1282 0.0000 BRACKET: 0.000117847 0.20115 -3849.6 17.6437 5711.76 ENERGY: 214 455.6736 1388.7139 1800.9213 43.8502 -11872.9454 -1964.4321 0.0000 0.0000 0.0000 -10148.2187 0.0000 -10148.2187 -10148.2187 0.0000 BRACKET: 7.497e-05 0.20115 -368.95 17.6437 5711.76 ENERGY: 215 455.7163 1388.7150 1800.9182 43.8500 -11873.0063 -1964.4127 0.0000 0.0000 0.0000 -10148.2195 0.0000 -10148.2195 -10148.2195 0.0000 BRACKET: 7.06823e-05 0.20115 -21.0144 17.6437 5711.76 ENERGY: 216 455.7189 1388.7150 1800.9180 43.8500 -11873.0099 -1964.4116 0.0000 0.0000 0.0000 -10148.2195 0.0000 -10148.2195 -10148.2195 0.0000 BRACKET: 4.76407e-07 2.72106e-06 -21.0144 1.09485e-05 17.6437 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 8.26408 ENERGY: 217 452.3528 1377.8916 1799.6127 42.6382 -11885.8643 -1966.1105 0.0000 0.0000 0.0000 -10179.4795 0.0000 -10179.4795 -10179.4795 0.0000 ENERGY: 218 462.2805 1374.8896 1798.9227 42.3823 -11898.7660 -1965.5498 0.0000 0.0000 0.0000 -10185.8408 0.0000 -10185.8408 -10185.8408 0.0000 ENERGY: 219 521.7167 1392.3842 1799.4088 44.6988 -11924.7032 -1957.4908 0.0000 0.0000 0.0000 -10123.9855 0.0000 -10123.9855 -10123.9855 0.0000 BRACKET: 0.00159192 61.8553 -35345.4 11328.7 105828 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 220 458.6610 1374.9000 1799.0334 42.3571 -11895.6275 -1965.8954 0.0000 0.0000 0.0000 -10186.5714 0.0000 -10186.5714 -10186.5714 0.0000 BRACKET: 0.000530641 7.09184 -35345.4 6.63215 11328.7 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 7.26709 ENERGY: 221 455.3372 1374.3224 1797.5412 41.6481 -11916.0981 -1968.5044 0.0000 0.0000 0.0000 -10215.7535 0.0000 -10215.7535 -10215.7535 0.0000 ENERGY: 222 463.1496 1380.8286 1796.5955 41.3695 -11936.6408 -1969.2664 0.0000 0.0000 0.0000 -10223.9639 0.0000 -10223.9639 -10223.9639 0.0000 ENERGY: 223 514.0755 1415.2232 1796.3514 42.1009 -11977.9293 -1965.1385 0.0000 0.0000 0.0000 -10175.3169 0.0000 -10175.3169 -10175.3169 0.0000 BRACKET: 0.00163391 48.647 -34430.4 4425.35 85955.6 ENERGY: 224 461.6923 1379.7331 1796.6752 41.3795 -11934.3063 -1969.2735 0.0000 0.0000 0.0000 -10224.0997 0.0000 -10224.0997 -10224.0997 0.0000 BRACKET: 0.000544638 8.34619 -34430.4 -30.509 4425.35 ENERGY: 225 461.8314 1379.8386 1796.6669 41.3782 -11934.5397 -1969.2738 0.0000 0.0000 0.0000 -10224.0985 0.0000 -10224.0985 -10224.0985 0.0000 BRACKET: 0.000489019 8.34619 -34430.4 -30.509 414.443 ENERGY: 226 461.7062 1379.7436 1796.6744 41.3794 -11934.3297 -1969.2735 0.0000 0.0000 0.0000 -10224.0997 0.0000 -10224.0997 -10224.0997 0.0000 BRACKET: 6.17991e-06 0.00119138 -30.509 13.9801 414.443 ENERGY: 227 461.7018 1379.7403 1796.6746 41.3794 -11934.3223 -1969.2735 0.0000 0.0000 0.0000 -10224.0997 0.0000 -10224.0997 -10224.0997 0.0000 BRACKET: 6.17991e-07 6.46484e-06 -30.509 -7.88396e-05 13.9801 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.91507 ENERGY: 228 456.9163 1375.6111 1794.9637 40.3856 -11950.5074 -1968.9835 0.0000 0.0000 0.0000 -10251.6142 0.0000 -10251.6142 -10251.6142 0.0000 ENERGY: 229 461.5472 1378.4592 1793.8187 39.9424 -11966.7075 -1967.1023 0.0000 0.0000 0.0000 -10260.0423 0.0000 -10260.0423 -10260.0423 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 230 500.8438 1405.2463 1793.2319 40.7275 -11999.1301 -1958.4540 0.0000 0.0000 0.0000 -10217.5346 0.0000 -10217.5346 -10217.5346 0.0000 BRACKET: 0.0016034 42.5077 -33735.8 2344.2 78184.6 ENERGY: 231 460.6508 1377.8593 1793.9077 39.9618 -11965.0870 -1967.3627 0.0000 0.0000 0.0000 -10260.0700 0.0000 -10260.0700 -10260.0700 0.0000 BRACKET: 0.000534465 8.45576 -33735.8 -1306.12 2344.2 ENERGY: 232 460.9605 1378.0660 1793.8752 39.9542 -11965.6671 -1967.2713 0.0000 0.0000 0.0000 -10260.0825 0.0000 -10260.0825 -10260.0825 0.0000 BRACKET: 5.34465e-05 0.0401958 -1306.12 -0.590603 2344.2 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 7.3979 ENERGY: 233 454.5575 1366.4168 1792.2285 39.1699 -11973.9260 -1965.7549 0.0000 0.0000 0.0000 -10287.3081 0.0000 -10287.3081 -10287.3081 0.0000 ENERGY: 234 458.3413 1360.9789 1791.1164 39.1394 -11982.0940 -1962.6063 0.0000 0.0000 0.0000 -10295.1243 0.0000 -10295.1243 -10295.1243 0.0000 ENERGY: 235 496.8543 1368.9976 1790.5076 41.3409 -11998.1341 -1951.2812 0.0000 0.0000 0.0000 -10251.7149 0.0000 -10251.7149 -10251.7149 0.0000 BRACKET: 0.00149844 43.4094 -35080.1 3828.89 83779 ENERGY: 236 457.5055 1361.2415 1791.2035 39.1085 -11981.2814 -1962.9954 0.0000 0.0000 0.0000 -10295.2179 0.0000 -10295.2179 -10295.2179 0.0000 BRACKET: 0.000499481 7.90987 -35080.1 -77.6771 3828.89 ENERGY: 237 457.5845 1361.2124 1791.1945 39.1113 -11981.3627 -1962.9573 0.0000 0.0000 0.0000 -10295.2174 0.0000 -10295.2174 -10295.2174 0.0000 BRACKET: 0.000454527 7.90987 -35080.1 -77.6771 312.756 ENERGY: 238 457.5211 1361.2356 1791.2017 39.1091 -11981.2976 -1962.9879 0.0000 0.0000 0.0000 -10295.2180 0.0000 -10295.2180 -10295.2180 0.0000 BRACKET: 4.99481e-06 0.000625661 -77.6771 -0.0024809 312.756 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.4807 ENERGY: 239 454.8069 1351.0591 1790.4186 38.8631 -11989.9987 -1965.4626 0.0000 0.0000 0.0000 -10320.3137 0.0000 -10320.3137 -10320.3137 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 240 461.4576 1346.0474 1790.0468 39.0252 -11998.6035 -1966.5091 0.0000 0.0000 0.0000 -10328.5356 0.0000 -10328.5356 -10328.5356 0.0000 ENERGY: 241 502.6874 1351.6474 1790.5472 40.5837 -12015.5176 -1964.1939 0.0000 0.0000 0.0000 -10294.2458 0.0000 -10294.2458 -10294.2458 0.0000 BRACKET: 0.00155529 34.2898 -32087.7 359.843 66174.3 ENERGY: 242 460.3755 1346.3153 1790.0654 38.9906 -11997.7474 -1966.4695 0.0000 0.0000 0.0000 -10328.4701 0.0000 -10328.4701 -10328.4701 0.0000 BRACKET: 0.0010887 34.2898 -2885 359.843 66174.3 ENERGY: 243 461.3331 1346.0745 1790.0486 39.0212 -11998.5086 -1966.5054 0.0000 0.0000 0.0000 -10328.5366 0.0000 -10328.5366 -10328.5366 0.0000 BRACKET: 5.1843e-05 0.0664967 -2885 -0.0510798 359.843 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.72656 ENERGY: 244 458.8747 1342.4802 1789.7373 38.9777 -12013.2360 -1969.8929 0.0000 0.0000 0.0000 -10353.0590 0.0000 -10353.0590 -10353.0590 0.0000 ENERGY: 245 465.2041 1344.8436 1789.8719 39.3265 -12027.9271 -1971.8734 0.0000 0.0000 0.0000 -10360.5544 0.0000 -10360.5544 -10360.5544 0.0000 ENERGY: 246 505.6458 1367.5649 1791.4907 41.2155 -12057.2026 -1971.4650 0.0000 0.0000 0.0000 -10322.7507 0.0000 -10322.7507 -10322.7507 0.0000 BRACKET: 0.00147059 37.8037 -32742 2286.04 75819.7 ENERGY: 247 464.1689 1344.3384 1789.8383 39.2738 -12026.4596 -1971.7396 0.0000 0.0000 0.0000 -10360.5797 0.0000 -10360.5797 -10360.5797 0.0000 BRACKET: 0.000490197 7.52071 -32742 -1253.63 2286.04 ENERGY: 248 464.5253 1344.5106 1789.8497 39.2920 -12026.9796 -1971.7886 0.0000 0.0000 0.0000 -10360.5906 0.0000 -10360.5906 -10360.5906 0.0000 BRACKET: 4.90197e-05 0.0361577 -1253.63 -0.54039 2286.04 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 5.99006 ENERGY: 249 459.8299 1340.4416 1789.1248 39.3222 -12039.1047 -1972.3213 0.0000 0.0000 0.0000 -10382.7075 0.0000 -10382.7075 -10382.7075 0.0000 Info: Benchmark time: 1 CPUs 1.93396 s/step 22.3838 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 250 463.9239 1341.6808 1788.8479 39.9443 -12051.2171 -1971.5634 0.0000 0.0000 0.0000 -10388.3836 0.0000 -10388.3836 -10388.3836 0.0000 ENERGY: 251 500.4007 1360.1678 1789.6441 42.9671 -12075.3855 -1966.0319 0.0000 0.0000 0.0000 -10348.2377 0.0000 -10348.2377 -10348.2377 0.0000 BRACKET: 0.00151365 40.1458 -27672.6 5336.78 75267 ENERGY: 252 462.6561 1341.1225 1788.8621 39.8042 -12049.2695 -1971.7737 0.0000 0.0000 0.0000 -10388.5982 0.0000 -10388.5982 -10388.5982 0.0000 BRACKET: 0.000504548 5.89071 -27672.6 -42.9955 5336.78 ENERGY: 253 462.7722 1341.1721 1788.8602 39.8176 -12049.4642 -1971.7542 0.0000 0.0000 0.0000 -10388.5964 0.0000 -10388.5964 -10388.5964 0.0000 BRACKET: 0.000431495 5.89071 -27672.6 -42.9955 493.657 ENERGY: 254 462.6676 1341.1274 1788.8619 39.8056 -12049.2889 -1971.7718 0.0000 0.0000 0.0000 -10388.5982 0.0000 -10388.5982 -10388.5982 0.0000 BRACKET: 8.11701e-06 0.00184194 -42.9955 10.6568 493.657 ENERGY: 255 462.6653 1341.1264 1788.8620 39.8053 -12049.2851 -1971.7722 0.0000 0.0000 0.0000 -10388.5982 0.0000 -10388.5982 -10388.5982 0.0000 BRACKET: 8.11701e-07 1.39839e-05 -42.9955 -0.00013709 10.6568 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 5.44238 ENERGY: 256 459.4664 1331.1452 1788.0800 39.6138 -12055.7003 -1971.7542 0.0000 0.0000 0.0000 -10409.1492 0.0000 -10409.1492 -10409.1492 0.0000 ENERGY: 257 464.1757 1325.4620 1787.6705 39.8765 -12062.0308 -1970.4797 0.0000 0.0000 0.0000 -10415.3257 0.0000 -10415.3257 -10415.3257 0.0000 ENERGY: 258 498.0751 1326.9765 1787.9818 41.7684 -12074.3978 -1964.0350 0.0000 0.0000 0.0000 -10383.6311 0.0000 -10383.6311 -10383.6311 0.0000 BRACKET: 0.00152796 31.6946 -26271.1 2078.86 60730 ENERGY: 259 463.3459 1325.8372 1787.6946 39.8298 -12061.4018 -1970.6645 0.0000 0.0000 0.0000 -10415.3589 0.0000 -10415.3589 -10415.3589 0.0000 BRACKET: 0.000509321 6.2097 -26271.1 -774.767 2078.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 260 463.5633 1325.7310 1787.6877 39.8420 -12061.5727 -1970.6156 0.0000 0.0000 0.0000 -10415.3642 0.0000 -10415.3642 -10415.3642 0.0000 BRACKET: 5.09321e-05 0.0385489 -774.767 -0.273111 2078.86 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 5.68153 ENERGY: 261 456.8844 1321.5980 1787.2255 39.2860 -12069.6996 -1971.4566 0.0000 0.0000 0.0000 -10436.1623 0.0000 -10436.1623 -10436.1623 0.0000 ENERGY: 262 456.9088 1321.6626 1787.1590 39.0725 -12077.6959 -1970.9873 0.0000 0.0000 0.0000 -10443.8804 0.0000 -10443.8804 -10443.8804 0.0000 ENERGY: 263 477.2384 1334.3848 1788.2256 39.6741 -12093.2607 -1965.9901 0.0000 0.0000 0.0000 -10419.7280 0.0000 -10419.7280 -10419.7280 0.0000 BRACKET: 0.00144534 24.1524 -29575.1 -2451.88 53036.3 ENERGY: 264 457.7148 1322.1788 1787.1934 39.0709 -12079.2787 -1970.7336 0.0000 0.0000 0.0000 -10443.8544 0.0000 -10443.8544 -10443.8544 0.0000 BRACKET: 0.000578138 7.71811 -29575.1 -2451.88 2993.44 ENERGY: 265 457.2387 1321.8744 1787.1725 39.0700 -12078.4096 -1970.8797 0.0000 0.0000 0.0000 -10443.9336 0.0000 -10443.9336 -10443.9336 0.0000 BRACKET: 9.63563e-05 0.0792189 -2451.88 -0.638322 2993.44 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 6.05662 ENERGY: 266 447.7217 1324.4178 1786.6821 38.6080 -12091.8545 -1970.1771 0.0000 0.0000 0.0000 -10464.6020 0.0000 -10464.6020 -10464.6020 0.0000 ENERGY: 267 445.2009 1331.4445 1786.6526 38.6129 -12105.1665 -1968.0739 0.0000 0.0000 0.0000 -10471.3295 0.0000 -10471.3295 -10471.3295 0.0000 ENERGY: 268 461.9465 1359.0756 1787.9849 40.0120 -12131.3672 -1959.5077 0.0000 0.0000 0.0000 -10441.8560 0.0000 -10441.8560 -10441.8560 0.0000 BRACKET: 0.00136806 29.4735 -30079.4 656.169 64767.9 ENERGY: 269 445.1354 1330.5394 1786.6347 38.5915 -12103.8415 -1968.3483 0.0000 0.0000 0.0000 -10471.2887 0.0000 -10471.2887 -10471.2887 0.0000 BRACKET: 0.000957644 29.4735 -2442.26 656.169 64767.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 270 445.1811 1331.2491 1786.6484 38.6080 -12104.8861 -1968.1332 0.0000 0.0000 0.0000 -10471.3326 0.0000 -10471.3326 -10471.3326 0.0000 BRACKET: 4.56021e-05 0.0439165 -2442.26 -0.343002 656.169 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 5.11436 ENERGY: 271 445.5441 1324.7737 1785.7199 38.4714 -12119.0590 -1965.0724 0.0000 0.0000 0.0000 -10489.6223 0.0000 -10489.6223 -10489.6223 0.0000 ENERGY: 272 452.5847 1322.5705 1785.1824 38.7667 -12133.1333 -1960.9357 0.0000 0.0000 0.0000 -10494.9647 0.0000 -10494.9647 -10494.9647 0.0000 ENERGY: 273 487.2599 1331.1266 1785.2878 40.6352 -12160.9776 -1949.3389 0.0000 0.0000 0.0000 -10466.0071 0.0000 -10466.0071 -10466.0071 0.0000 BRACKET: 0.00145138 28.9576 -24456.5 2428.49 57934.6 ENERGY: 274 451.5781 1322.5977 1785.2185 38.7178 -12131.7304 -1961.3984 0.0000 0.0000 0.0000 -10495.0167 0.0000 -10495.0167 -10495.0167 0.0000 BRACKET: 0.000483794 5.39444 -24456.5 -277.232 2428.49 ENERGY: 275 451.6782 1322.5929 1785.2146 38.7226 -12131.8742 -1961.3515 0.0000 0.0000 0.0000 -10495.0174 0.0000 -10495.0174 -10495.0174 0.0000 BRACKET: 4.83794e-05 0.0527072 -277.232 -0.134169 2428.49 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.97543 ENERGY: 276 453.6776 1313.1319 1784.0197 38.6614 -12143.9981 -1958.1234 0.0000 0.0000 0.0000 -10512.6310 0.0000 -10512.6310 -10512.6310 0.0000 ENERGY: 277 461.3266 1308.0440 1783.2155 38.9672 -12155.9966 -1953.9707 0.0000 0.0000 0.0000 -10518.4139 0.0000 -10518.4139 -10518.4139 0.0000 ENERGY: 278 493.6745 1311.0871 1782.7886 40.6715 -12179.6096 -1942.8298 0.0000 0.0000 0.0000 -10494.2177 0.0000 -10494.2177 -10494.2177 0.0000 BRACKET: 0.00141943 24.1962 -24720.9 290.436 51126.2 ENERGY: 279 460.3082 1308.3554 1783.2783 38.9202 -12154.8024 -1954.4280 0.0000 0.0000 0.0000 -10518.3684 0.0000 -10518.3684 -10518.3684 0.0000 BRACKET: 0.000993598 24.1962 -2215.84 290.436 51126.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 280 461.2057 1308.0779 1783.2226 38.9616 -12155.8583 -1954.0242 0.0000 0.0000 0.0000 -10518.4147 0.0000 -10518.4147 -10518.4147 0.0000 BRACKET: 4.73142e-05 0.0463527 -2215.84 -0.0615401 290.436 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.72832 ENERGY: 281 454.1751 1308.1597 1782.2473 38.7301 -12165.6813 -1952.5773 0.0000 0.0000 0.0000 -10534.9463 0.0000 -10534.9463 -10534.9463 0.0000 ENERGY: 282 453.0926 1312.0718 1781.6544 38.8022 -12175.3477 -1950.2796 0.0000 0.0000 0.0000 -10540.0063 0.0000 -10540.0063 -10540.0063 0.0000 ENERGY: 283 468.5482 1331.4587 1781.6229 39.8567 -12194.2011 -1943.0804 0.0000 0.0000 0.0000 -10515.7950 0.0000 -10515.7950 -10515.7950 0.0000 BRACKET: 0.00141486 24.2113 -22863.5 1391.17 50053.5 ENERGY: 284 452.9359 1311.5078 1781.6965 38.7814 -12174.3882 -1950.5480 0.0000 0.0000 0.0000 -10540.0148 0.0000 -10540.0148 -10540.0148 0.0000 BRACKET: 0.00047162 5.06851 -22863.5 -1031.31 1391.17 ENERGY: 285 452.9954 1311.7432 1781.6781 38.7899 -12174.7969 -1950.4348 0.0000 0.0000 0.0000 -10540.0252 0.0000 -10540.0252 -10540.0252 0.0000 BRACKET: 4.7162e-05 0.0188396 -1031.31 0.00929977 1391.17 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.39681 ENERGY: 286 446.6312 1313.9734 1781.1795 38.4026 -12185.9478 -1949.8643 0.0000 0.0000 0.0000 -10555.6254 0.0000 -10555.6254 -10555.6254 0.0000 ENERGY: 287 445.5453 1319.7723 1781.0320 38.4022 -12196.9818 -1948.4980 0.0000 0.0000 0.0000 -10560.7281 0.0000 -10560.7281 -10560.7281 0.0000 ENERGY: 288 459.1938 1342.0977 1781.7956 39.5588 -12218.6905 -1943.3300 0.0000 0.0000 0.0000 -10539.3745 0.0000 -10539.3745 -10539.3745 0.0000 BRACKET: 0.00142356 21.3536 -21804.5 298.359 44832.1 ENERGY: 289 445.4173 1319.0317 1781.0309 38.3848 -12195.8838 -1948.6708 0.0000 0.0000 0.0000 -10560.6898 0.0000 -10560.6898 -10560.6898 0.0000 BRACKET: 0.000996491 21.3536 -1912.89 298.359 44832.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 290 445.5250 1319.6703 1781.0316 38.3996 -12196.8337 -1948.5218 0.0000 0.0000 0.0000 -10560.7290 0.0000 -10560.7290 -10560.7290 0.0000 BRACKET: 4.74519e-05 0.0392634 -1912.89 -0.0171115 298.359 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.32251 ENERGY: 291 446.0379 1316.3287 1780.7728 38.3684 -12210.7449 -1946.9709 0.0000 0.0000 0.0000 -10576.2081 0.0000 -10576.2081 -10576.2081 0.0000 ENERGY: 292 451.2900 1315.9344 1780.8473 38.7105 -12224.5663 -1944.6666 0.0000 0.0000 0.0000 -10582.4507 0.0000 -10582.4507 -10582.4507 0.0000 ENERGY: 293 476.4474 1324.0208 1782.0030 40.5181 -12251.9329 -1937.7589 0.0000 0.0000 0.0000 -10566.7025 0.0000 -10566.7025 -10566.7025 0.0000 BRACKET: 0.00139311 15.7481 -23420.1 -3424.61 37626.3 ENERGY: 294 452.9165 1316.2099 1780.9024 38.8238 -12227.3197 -1944.1146 0.0000 0.0000 0.0000 -10582.5816 0.0000 -10582.5816 -10582.5816 0.0000 BRACKET: 0.000928742 15.879 -3424.61 608.195 37626.3 ENERGY: 295 452.6590 1316.1608 1780.8932 38.8058 -12226.9049 -1944.1997 0.0000 0.0000 0.0000 -10582.5858 0.0000 -10582.5858 -10582.5858 0.0000 BRACKET: 9.28742e-05 0.13514 -3424.61 -0.514962 608.195 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.79315 ENERGY: 296 450.6916 1312.8064 1780.7017 38.9078 -12238.8294 -1942.9440 0.0000 0.0000 0.0000 -10598.6660 0.0000 -10598.6660 -10598.6660 0.0000 ENERGY: 297 453.4153 1312.4193 1780.8488 39.2525 -12250.6445 -1940.8170 0.0000 0.0000 0.0000 -10605.5256 0.0000 -10605.5256 -10605.5256 0.0000 ENERGY: 298 473.6255 1320.6098 1782.1630 40.6719 -12273.9398 -1933.8954 0.0000 0.0000 0.0000 -10590.7650 0.0000 -10590.7650 -10590.7650 0.0000 BRACKET: 0.00129224 14.7606 -26686 -5092.1 39813.6 ENERGY: 299 454.7146 1312.7500 1780.9303 39.3657 -12253.3359 -1940.2057 0.0000 0.0000 0.0000 -10605.7809 0.0000 -10605.7809 -10605.7809 0.0000 BRACKET: 0.000861495 15.0159 -5092.1 -77.963 39813.6 Info: Benchmark time: 1 CPUs 2.05877 s/step 23.8284 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 300 455.8946 1313.1130 1781.0056 39.4620 -12255.4123 -1939.7013 0.0000 0.0000 0.0000 -10605.6384 0.0000 -10605.6384 -10605.6384 0.0000 BRACKET: 0.000174968 0.255348 -5092.1 -77.963 3817.76 WRITING COORDINATES TO DCD FILE AT STEP 300 WRITING COORDINATES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART VELOCITIES ENERGY: 301 454.8257 1312.7820 1780.9374 39.3750 -12253.5437 -1940.1565 0.0000 0.0000 0.0000 -10605.7801 0.0000 -10605.7801 -10605.7801 0.0000 BRACKET: 0.000106316 0.255348 -5092.1 -77.963 310.807 ENERGY: 302 454.7368 1312.7563 1780.9317 39.3676 -12253.3776 -1940.1959 0.0000 0.0000 0.0000 -10605.7810 0.0000 -10605.7810 -10605.7810 0.0000 BRACKET: 7.62808e-06 0.000947608 -77.963 -0.00807591 310.807 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.93969 ENERGY: 303 447.2525 1312.6834 1780.9561 39.0922 -12260.7647 -1940.8646 0.0000 0.0000 0.0000 -10621.6451 0.0000 -10621.6451 -10621.6451 0.0000 ENERGY: 304 444.4840 1315.6775 1781.3228 39.1563 -12268.0423 -1940.5805 0.0000 0.0000 0.0000 -10627.9823 0.0000 -10627.9823 -10627.9823 0.0000 ENERGY: 305 453.4184 1330.9078 1783.0845 40.3042 -12282.2632 -1937.0871 0.0000 0.0000 0.0000 -10611.6355 0.0000 -10611.6355 -10611.6355 0.0000 BRACKET: 0.00125225 16.3468 -26612.1 -3716.43 43223.6 ENERGY: 306 444.5001 1316.6452 1781.4372 39.2099 -12269.4847 -1940.4081 0.0000 0.0000 0.0000 -10628.1002 0.0000 -10628.1002 -10628.1002 0.0000 BRACKET: 0.000834832 16.4647 -3716.43 893.737 43223.6 ENERGY: 307 444.4821 1316.4481 1781.4140 39.1985 -12269.2055 -1940.4445 0.0000 0.0000 0.0000 -10628.1074 0.0000 -10628.1074 -10628.1074 0.0000 BRACKET: 8.34832e-05 0.125143 -3716.43 -0.655116 893.737 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.56078 ENERGY: 308 439.3115 1314.4353 1781.5626 38.9648 -12276.7628 -1940.4177 0.0000 0.0000 0.0000 -10642.9063 0.0000 -10642.9063 -10642.9063 0.0000 ENERGY: 309 438.7293 1315.3488 1782.0212 39.0955 -12284.2332 -1939.4932 0.0000 0.0000 0.0000 -10648.5316 0.0000 -10648.5316 -10648.5316 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 310 451.3055 1325.9781 1783.8673 40.4508 -12298.9072 -1934.8692 0.0000 0.0000 0.0000 -10632.1745 0.0000 -10632.1745 -10632.1745 0.0000 BRACKET: 0.00127643 16.3571 -23986.3 -2455.35 41090 ENERGY: 311 439.1600 1315.8831 1782.1501 39.1654 -12285.7168 -1939.1989 0.0000 0.0000 0.0000 -10648.5571 0.0000 -10648.5571 -10648.5571 0.0000 BRACKET: 0.000850951 16.3826 -2455.35 1856.82 41090 ENERGY: 312 438.9522 1315.6387 1782.0931 39.1335 -12285.0785 -1939.3301 0.0000 0.0000 0.0000 -10648.5911 0.0000 -10648.5911 -10648.5911 0.0000 BRACKET: 8.50951e-05 0.0595041 -2455.35 -0.226414 1856.82 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.57296 ENERGY: 313 439.2259 1309.3079 1782.1458 39.1839 -12296.3778 -1936.9357 0.0000 0.0000 0.0000 -10663.4501 0.0000 -10663.4501 -10663.4501 0.0000 ENERGY: 314 443.5229 1305.6317 1782.4920 39.5095 -12307.6031 -1933.6269 0.0000 0.0000 0.0000 -10670.0739 0.0000 -10670.0739 -10670.0739 0.0000 ENERGY: 315 464.4960 1306.2972 1784.0661 40.9865 -12329.8269 -1924.1538 0.0000 0.0000 0.0000 -10658.1348 0.0000 -10658.1348 -10658.1348 0.0000 BRACKET: 0.00124419 11.939 -25922 -5981.52 35135.1 ENERGY: 316 445.5545 1305.0583 1782.6494 39.6573 -12310.8843 -1932.4780 0.0000 0.0000 0.0000 -10670.4427 0.0000 -10670.4427 -10670.4427 0.0000 BRACKET: 0.000829463 12.3078 -5981.52 -71.7992 35135.1 ENERGY: 317 446.8979 1304.8308 1782.7526 39.7542 -12312.7885 -1931.7727 0.0000 0.0000 0.0000 -10670.3257 0.0000 -10670.3257 -10670.3257 0.0000 BRACKET: 0.000192523 0.368833 -5981.52 -71.7992 3379.1 ENERGY: 318 445.6835 1305.0321 1782.6594 39.6667 -12311.0748 -1932.4087 0.0000 0.0000 0.0000 -10670.4420 0.0000 -10670.4420 -10670.4420 0.0000 BRACKET: 0.000128829 0.368833 -5981.52 -71.7992 272.745 ENERGY: 319 445.5813 1305.0528 1782.6515 39.6593 -12310.9240 -1932.4636 0.0000 0.0000 0.0000 -10670.4427 0.0000 -10670.4427 -10670.4427 0.0000 BRACKET: 7.07711e-06 0.00076394 -71.7992 -0.00570541 272.745 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.66215 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 320 446.8896 1300.3561 1782.6425 39.8917 -12324.4859 -1930.1653 0.0000 0.0000 0.0000 -10684.8714 0.0000 -10684.8714 -10684.8714 0.0000 ENERGY: 321 452.5825 1298.4667 1782.9148 40.4033 -12337.9968 -1926.8823 0.0000 0.0000 0.0000 -10690.5119 0.0000 -10690.5119 -10690.5119 0.0000 ENERGY: 322 477.8149 1303.2129 1784.3034 42.2595 -12364.8617 -1917.2279 0.0000 0.0000 0.0000 -10674.4990 0.0000 -10674.4990 -10674.4990 0.0000 BRACKET: 0.0012083 16.0129 -24980.3 -2941.93 43277 ENERGY: 323 454.2591 1298.4278 1783.0030 40.5390 -12340.6928 -1926.1048 0.0000 0.0000 0.0000 -10690.5687 0.0000 -10690.5687 -10690.5687 0.0000 BRACKET: 0.000805534 16.0697 -2941.93 1534.77 43277 ENERGY: 324 453.6643 1298.4283 1782.9715 40.4913 -12339.7697 -1926.3757 0.0000 0.0000 0.0000 -10690.5899 0.0000 -10690.5899 -10690.5899 0.0000 BRACKET: 8.05534e-05 0.0779974 -2941.93 -1.47963 1534.77 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.33108 ENERGY: 325 450.8170 1299.1402 1782.5498 40.5952 -12352.7067 -1924.7777 0.0000 0.0000 0.0000 -10704.3824 0.0000 -10704.3824 -10704.3824 0.0000 ENERGY: 326 451.9257 1302.3044 1782.3941 41.0248 -12365.5867 -1922.3145 0.0000 0.0000 0.0000 -10710.2523 0.0000 -10710.2523 -10710.2523 0.0000 ENERGY: 327 466.2555 1316.0507 1782.8816 42.8590 -12391.1698 -1914.6775 0.0000 0.0000 0.0000 -10697.8006 0.0000 -10697.8006 -10697.8006 0.0000 BRACKET: 0.00122923 12.4518 -24011.4 -4605.5 35333 ENERGY: 328 452.7536 1303.3933 1782.3960 41.1713 -12368.5742 -1921.6146 0.0000 0.0000 0.0000 -10710.4745 0.0000 -10710.4745 -10710.4745 0.0000 BRACKET: 0.000819488 12.674 -4605.5 -54.6501 35333 ENERGY: 329 453.5278 1304.3101 1782.4071 41.2945 -12370.8422 -1921.0503 0.0000 0.0000 0.0000 -10710.3529 0.0000 -10710.3529 -10710.3529 0.0000 BRACKET: 0.000167725 0.222214 -4605.5 -54.6501 3416.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 330 452.8254 1303.4815 1782.3968 41.1832 -12368.8011 -1921.5594 0.0000 0.0000 0.0000 -10710.4737 0.0000 -10710.4737 -10710.4737 0.0000 BRACKET: 0.000102548 0.222214 -4605.5 -54.6501 291.9 ENERGY: 331 452.7648 1303.4072 1782.3961 41.1732 -12368.6100 -1921.6059 0.0000 0.0000 0.0000 -10710.4746 0.0000 -10710.4746 -10710.4746 0.0000 BRACKET: 7.24182e-06 0.000890199 -54.6501 -0.00467737 291.9 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.63126 ENERGY: 332 446.2023 1305.4103 1781.5086 41.1227 -12380.5486 -1918.0273 0.0000 0.0000 0.0000 -10724.3321 0.0000 -10724.3321 -10724.3321 0.0000 ENERGY: 333 443.5500 1310.1001 1780.9244 41.4108 -12392.4141 -1913.5871 0.0000 0.0000 0.0000 -10730.0160 0.0000 -10730.0160 -10730.0160 0.0000 ENERGY: 334 449.8999 1327.5829 1780.6693 42.9991 -12415.9158 -1901.9974 0.0000 0.0000 0.0000 -10716.7619 0.0000 -10716.7619 -10716.7619 0.0000 BRACKET: 0.00116388 13.254 -25165.1 -4134.81 38537.8 ENERGY: 335 443.4837 1311.3613 1780.8440 41.5089 -12394.7782 -1912.5931 0.0000 0.0000 0.0000 -10730.1734 0.0000 -10730.1734 -10730.1734 0.0000 BRACKET: 0.000775921 13.4114 -4134.81 79.0049 38537.8 ENERGY: 336 443.4834 1311.2303 1780.8515 41.4985 -12394.5420 -1912.6941 0.0000 0.0000 0.0000 -10730.1723 0.0000 -10730.1723 -10730.1723 0.0000 BRACKET: 0.000706088 13.4114 -342.683 79.0049 38537.8 ENERGY: 337 443.4836 1311.3367 1780.8454 41.5070 -12394.7340 -1912.6120 0.0000 0.0000 0.0000 -10730.1734 0.0000 -10730.1734 -10730.1734 0.0000 BRACKET: 7.75921e-06 0.00108043 -342.683 -0.00290238 79.0049 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.15842 ENERGY: 338 439.6686 1310.5857 1779.9407 41.2616 -12405.9400 -1908.6103 0.0000 0.0000 0.0000 -10743.0937 0.0000 -10743.0937 -10743.0937 0.0000 ENERGY: 339 439.5876 1312.3465 1779.2924 41.2779 -12417.0766 -1903.8594 0.0000 0.0000 0.0000 -10748.4317 0.0000 -10748.4317 -10748.4317 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 340 450.5355 1323.3994 1778.7684 42.0939 -12439.1352 -1892.0097 0.0000 0.0000 0.0000 -10736.3477 0.0000 -10736.3477 -10736.3477 0.0000 BRACKET: 0.00120733 12.084 -22662.1 -3872.46 34058.4 ENERGY: 341 440.0274 1313.0176 1779.1912 41.3136 -12419.3515 -1902.7906 0.0000 0.0000 0.0000 -10748.5923 0.0000 -10748.5923 -10748.5923 0.0000 BRACKET: 0.000804886 12.2445 -3872.46 -19.1388 34058.4 ENERGY: 342 440.5397 1313.6917 1779.1115 41.3538 -12421.3404 -1901.8280 0.0000 0.0000 0.0000 -10748.4717 0.0000 -10748.4717 -10748.4717 0.0000 BRACKET: 0.000154756 0.16059 -3872.46 -19.1388 3357.53 ENERGY: 343 440.0733 1313.0814 1779.1828 41.3172 -12419.5505 -1902.6955 0.0000 0.0000 0.0000 -10748.5912 0.0000 -10748.5912 -10748.5912 0.0000 BRACKET: 8.97434e-05 0.16059 -3872.46 -19.1388 318.361 ENERGY: 344 440.0319 1313.0240 1779.1903 41.3139 -12419.3714 -1902.7811 0.0000 0.0000 0.0000 -10748.5923 0.0000 -10748.5923 -10748.5923 0.0000 BRACKET: 7.22367e-06 0.00108235 -19.1388 14.6098 318.361 ENERGY: 345 440.0300 1313.0212 1779.1907 41.3138 -12419.3628 -1902.7852 0.0000 0.0000 0.0000 -10748.5923 0.0000 -10748.5923 -10748.5923 0.0000 BRACKET: 7.22367e-07 3.92014e-06 -19.1388 -1.35437e-05 14.6098 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.31314 ENERGY: 346 438.8042 1313.4466 1778.6533 41.2460 -12433.4338 -1900.3146 0.0000 0.0000 0.0000 -10761.5984 0.0000 -10761.5984 -10761.5984 0.0000 ENERGY: 347 441.0673 1316.3422 1778.3648 41.4476 -12447.4284 -1897.0730 0.0000 0.0000 0.0000 -10767.2796 0.0000 -10767.2796 -10767.2796 0.0000 ENERGY: 348 456.2108 1329.5432 1778.5407 42.6576 -12475.1844 -1888.1750 0.0000 0.0000 0.0000 -10756.4071 0.0000 -10756.4071 -10756.4071 0.0000 BRACKET: 0.00115961 10.8724 -24176.2 -5199.08 33601.5 ENERGY: 349 442.2770 1317.5468 1778.3298 41.5481 -12451.1923 -1896.0628 0.0000 0.0000 0.0000 -10767.5534 0.0000 -10767.5534 -10767.5534 0.0000 BRACKET: 0.000773073 11.1463 -5199.08 -48.1853 33601.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 350 443.1873 1318.4135 1778.3169 41.6229 -12453.6021 -1895.3845 0.0000 0.0000 0.0000 -10767.4460 0.0000 -10767.4460 -10767.4460 0.0000 BRACKET: 0.000171201 0.273865 -5199.08 -48.1853 3263.93 ENERGY: 351 442.3633 1317.6301 1778.3282 41.5552 -12451.4334 -1895.9960 0.0000 0.0000 0.0000 -10767.5526 0.0000 -10767.5526 -10767.5526 0.0000 BRACKET: 0.000111014 0.273865 -5199.08 -48.1853 282.643 ENERGY: 352 442.2895 1317.5589 1778.3295 41.5492 -12451.2275 -1896.0530 0.0000 0.0000 0.0000 -10767.5535 0.0000 -10767.5535 -10767.5535 0.0000 BRACKET: 6.68747e-06 0.000807375 -48.1853 -0.00454777 282.643 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.00477 ENERGY: 353 439.6393 1320.5157 1777.9763 41.5617 -12465.4500 -1894.0855 0.0000 0.0000 0.0000 -10779.8425 0.0000 -10779.8425 -10779.8425 0.0000 ENERGY: 354 440.4640 1325.7900 1777.8595 41.8070 -12479.6433 -1891.3929 0.0000 0.0000 0.0000 -10785.1157 0.0000 -10785.1157 -10785.1157 0.0000 ENERGY: 355 452.8134 1343.2997 1778.3393 42.9963 -12507.9383 -1883.7444 0.0000 0.0000 0.0000 -10774.2340 0.0000 -10774.2340 -10774.2340 0.0000 BRACKET: 0.0011825 10.8817 -22299.1 -4423.57 32317.3 ENERGY: 356 441.1931 1327.4197 1777.8668 41.9017 -12483.0834 -1890.6278 0.0000 0.0000 0.0000 -10785.3298 0.0000 -10785.3298 -10785.3298 0.0000 BRACKET: 0.00078833 11.0958 -4423.57 -48.9272 32317.3 ENERGY: 357 441.8514 1328.6850 1777.8809 41.9788 -12485.5732 -1890.0461 0.0000 0.0000 0.0000 -10785.2231 0.0000 -10785.2231 -10785.2231 0.0000 BRACKET: 0.000164928 0.214062 -4423.57 -48.9272 3130.32 ENERGY: 358 441.2540 1327.5430 1777.8679 41.9091 -12483.3324 -1890.5706 0.0000 0.0000 0.0000 -10785.3290 0.0000 -10785.3290 -10785.3290 0.0000 BRACKET: 0.000102588 0.214062 -4423.57 -48.9272 268.535 ENERGY: 359 441.2024 1327.4386 1777.8670 41.9028 -12483.1218 -1890.6190 0.0000 0.0000 0.0000 -10785.3298 0.0000 -10785.3298 -10785.3298 0.0000 BRACKET: 6.9267e-06 0.000786638 -48.9272 -0.00416791 268.535 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.14682 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 360 437.5038 1327.4364 1777.3794 41.5895 -12493.6443 -1887.9790 0.0000 0.0000 0.0000 -10797.7143 0.0000 -10797.7143 -10797.7143 0.0000 ENERGY: 361 437.0490 1329.6269 1777.1466 41.5527 -12504.1544 -1884.5870 0.0000 0.0000 0.0000 -10803.3663 0.0000 -10803.3663 -10803.3663 0.0000 ENERGY: 362 446.0960 1340.6009 1777.4534 42.3071 -12525.1285 -1875.4581 0.0000 0.0000 0.0000 -10794.1292 0.0000 -10794.1292 -10794.1292 0.0000 BRACKET: 0.00113891 9.23702 -23772.1 -5972.68 30592.2 ENERGY: 363 437.6146 1330.8286 1777.1261 41.6011 -12507.6122 -1883.3019 0.0000 0.0000 0.0000 -10803.7438 0.0000 -10803.7438 -10803.7438 0.0000 BRACKET: 0.000759276 9.61451 -5972.68 -61.2835 30592.2 ENERGY: 364 438.0386 1331.5294 1777.1263 41.6370 -12509.3660 -1882.6176 0.0000 0.0000 0.0000 -10803.6522 0.0000 -10803.6522 -10803.6522 0.0000 BRACKET: 0.000188436 0.377489 -5972.68 -61.2835 2950.93 ENERGY: 365 437.6529 1330.8959 1777.1258 41.6043 -12507.7876 -1883.2345 0.0000 0.0000 0.0000 -10803.7432 0.0000 -10803.7432 -10803.7432 0.0000 BRACKET: 0.000131352 0.377489 -5972.68 -61.2835 239.529 ENERGY: 366 437.6224 1330.8423 1777.1260 41.6017 -12507.6479 -1883.2882 0.0000 0.0000 0.0000 -10803.7438 0.0000 -10803.7438 -10803.7438 0.0000 BRACKET: 6.34266e-06 0.00060483 -61.2835 -0.00430737 239.529 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.11258 ENERGY: 367 436.2518 1326.5494 1776.6649 41.2393 -12515.6916 -1880.7717 0.0000 0.0000 0.0000 -10815.7579 0.0000 -10815.7579 -10815.7579 0.0000 ENERGY: 368 438.2704 1324.4169 1776.4385 41.1227 -12523.6998 -1877.4827 0.0000 0.0000 0.0000 -10820.9339 0.0000 -10820.9339 -10820.9339 0.0000 ENERGY: 369 452.6294 1326.6466 1776.6976 41.6191 -12539.5827 -1868.5092 0.0000 0.0000 0.0000 -10810.4992 0.0000 -10810.4992 -10810.4992 0.0000 BRACKET: 0.00112566 10.4347 -22916.2 -4649.7 32717.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 370 439.3090 1324.2213 1776.4188 41.1318 -12525.7003 -1876.5352 0.0000 0.0000 0.0000 -10821.1547 0.0000 -10821.1547 -10821.1547 0.0000 BRACKET: 0.00075044 10.6555 -4649.7 -43.7508 32717.7 ENERGY: 371 440.1613 1324.1653 1776.4139 41.1472 -12527.0952 -1875.8442 0.0000 0.0000 0.0000 -10821.0517 0.0000 -10821.0517 -10821.0517 0.0000 BRACKET: 0.00015967 0.220782 -4649.7 -43.7508 3181.45 ENERGY: 372 439.3895 1324.2127 1776.4180 41.1330 -12525.8398 -1876.4672 0.0000 0.0000 0.0000 -10821.1539 0.0000 -10821.1539 -10821.1539 0.0000 BRACKET: 0.000100593 0.220782 -4649.7 -43.7508 278.384 ENERGY: 373 439.3198 1324.2201 1776.4187 41.1320 -12525.7192 -1876.5260 0.0000 0.0000 0.0000 -10821.1547 0.0000 -10821.1547 -10821.1547 0.0000 BRACKET: 6.56411e-06 0.000789539 -43.7508 -0.00298777 278.384 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.06343 ENERGY: 374 439.0221 1320.7598 1776.0653 41.0679 -12535.7941 -1874.3010 0.0000 0.0000 0.0000 -10833.1799 0.0000 -10833.1799 -10833.1799 0.0000 ENERGY: 375 441.6013 1319.3380 1775.9257 41.2080 -12545.8277 -1871.3251 0.0000 0.0000 0.0000 -10839.0799 0.0000 -10839.0799 -10839.0799 0.0000 ENERGY: 376 455.6064 1322.6407 1776.2979 42.1009 -12565.7377 -1863.0728 0.0000 0.0000 0.0000 -10832.1646 0.0000 -10832.1646 -10832.1646 0.0000 BRACKET: 0.00111339 6.91524 -24166.8 -7596.56 26523 ENERGY: 377 443.7042 1319.3646 1775.9332 41.3374 -12550.3187 -1869.7410 0.0000 0.0000 0.0000 -10839.7203 0.0000 -10839.7203 -10839.7203 0.0000 BRACKET: 0.000742259 7.55565 -7596.56 -76.8259 26523 ENERGY: 378 444.5680 1319.4698 1775.9460 41.3917 -12551.8669 -1869.1581 0.0000 0.0000 0.0000 -10839.6496 0.0000 -10839.6496 -10839.6496 0.0000 BRACKET: 0.000224251 0.640414 -7596.56 -76.8259 2535.17 ENERGY: 379 443.7873 1319.3729 1775.9342 41.3427 -12550.4736 -1869.6835 0.0000 0.0000 0.0000 -10839.7200 0.0000 -10839.7200 -10839.7200 0.0000 BRACKET: 0.00017245 0.640414 -7596.56 -76.8259 183.982 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 380 443.7286 1319.3670 1775.9335 41.3390 -12550.3644 -1869.7241 0.0000 0.0000 0.0000 -10839.7203 0.0000 -10839.7203 -10839.7203 0.0000 BRACKET: 5.75565e-06 0.00037347 -76.8259 -0.00476047 183.982 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.42499 ENERGY: 381 442.7381 1317.6159 1775.5601 41.6449 -12562.1880 -1867.3194 0.0000 0.0000 0.0000 -10851.9485 0.0000 -10851.9485 -10851.9485 0.0000 ENERGY: 382 445.0181 1317.9262 1775.4275 42.2009 -12573.9883 -1864.1482 0.0000 0.0000 0.0000 -10857.5637 0.0000 -10857.5637 -10857.5637 0.0000 ENERGY: 383 459.9746 1324.7947 1775.8980 44.0657 -12597.4864 -1855.4588 0.0000 0.0000 0.0000 -10848.2123 0.0000 -10848.2123 -10848.2123 0.0000 BRACKET: 0.0010508 9.35142 -25531.3 -6451.61 33686.7 ENERGY: 384 446.4867 1318.4750 1775.4369 42.4362 -12577.8266 -1862.9476 0.0000 0.0000 0.0000 -10857.9393 0.0000 -10857.9393 -10857.9393 0.0000 BRACKET: 0.000700533 9.72698 -6451.61 -118.637 33686.7 ENERGY: 385 447.3834 1318.8430 1775.4518 42.5675 -12579.7974 -1862.2984 0.0000 0.0000 0.0000 -10857.8502 0.0000 -10857.8502 -10857.8502 0.0000 BRACKET: 0.000172768 0.375555 -6451.61 -118.637 3162.15 ENERGY: 386 446.5720 1318.5092 1775.4381 42.4490 -12578.0237 -1862.8836 0.0000 0.0000 0.0000 -10857.9390 0.0000 -10857.9390 -10857.9390 0.0000 BRACKET: 0.000119991 0.375555 -6451.61 -118.637 208.597 ENERGY: 387 446.5176 1318.4874 1775.4373 42.4408 -12577.8981 -1862.9244 0.0000 0.0000 0.0000 -10857.9394 0.0000 -10857.9394 -10857.9394 0.0000 BRACKET: 5.86406e-06 0.000389806 -118.637 -0.0111019 208.597 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.29674 ENERGY: 388 446.9222 1314.8696 1774.8253 42.5926 -12587.9673 -1861.0549 0.0000 0.0000 0.0000 -10869.8125 0.0000 -10869.8125 -10869.8125 0.0000 ENERGY: 389 450.6413 1313.2042 1774.4550 42.9629 -12598.0088 -1858.4531 0.0000 0.0000 0.0000 -10875.1985 0.0000 -10875.1985 -10875.1985 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 390 468.5300 1315.8012 1774.4522 44.3609 -12618.0033 -1850.9590 0.0000 0.0000 0.0000 -10865.8180 0.0000 -10865.8180 -10865.8180 0.0000 BRACKET: 0.00105332 9.38056 -24631.4 -5975.39 33208.2 ENERGY: 391 452.4761 1313.0870 1774.3900 43.1216 -12601.1063 -1857.4975 0.0000 0.0000 0.0000 -10875.5292 0.0000 -10875.5292 -10875.5292 0.0000 BRACKET: 0.000702217 9.71119 -5975.39 -109.249 33208.2 ENERGY: 392 453.6198 1313.1026 1774.3644 43.2173 -12602.7999 -1856.9439 0.0000 0.0000 0.0000 -10875.4397 0.0000 -10875.4397 -10875.4397 0.0000 BRACKET: 0.000167885 0.330635 -5975.39 -109.249 3124.73 ENERGY: 393 452.5860 1313.0860 1774.3871 43.1309 -12601.2757 -1857.4431 0.0000 0.0000 0.0000 -10875.5288 0.0000 -10875.5288 -10875.5288 0.0000 BRACKET: 0.000114452 0.330635 -5975.39 -109.249 213.338 ENERGY: 394 452.5132 1313.0866 1774.3890 43.1248 -12601.1637 -1857.4791 0.0000 0.0000 0.0000 -10875.5293 0.0000 -10875.5293 -10875.5293 0.0000 BRACKET: 5.93702e-06 0.000418755 -109.249 -0.0105938 213.338 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.18855 ENERGY: 395 453.1791 1309.4122 1773.6241 42.7090 -12609.9634 -1855.8429 0.0000 0.0000 0.0000 -10886.8820 0.0000 -10886.8820 -10886.8820 0.0000 ENERGY: 396 457.0978 1307.8289 1773.0970 42.5161 -12618.7043 -1853.4517 0.0000 0.0000 0.0000 -10891.6162 0.0000 -10891.6162 -10891.6162 0.0000 ENERGY: 397 474.8307 1310.9620 1772.7687 42.8019 -12636.0232 -1846.2764 0.0000 0.0000 0.0000 -10880.9362 0.0000 -10880.9362 -10880.9362 0.0000 BRACKET: 0.00105025 10.68 -22983.1 -4038.01 34871.1 ENERGY: 398 458.3299 1307.7626 1773.0170 42.5040 -12620.5267 -1852.8528 0.0000 0.0000 0.0000 -10891.7659 0.0000 -10891.7659 -10891.7659 0.0000 BRACKET: 0.000700164 10.8297 -4038.01 -46.2613 34871.1 ENERGY: 399 459.4979 1307.7789 1772.9571 42.5014 -12622.0839 -1852.3129 0.0000 0.0000 0.0000 -10891.6615 0.0000 -10891.6615 -10891.6615 0.0000 BRACKET: 0.000135966 0.149721 -4038.01 -46.2613 3379.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 400 458.4420 1307.7612 1773.0107 42.5034 -12620.6825 -1852.7999 0.0000 0.0000 0.0000 -10891.7651 0.0000 -10891.7651 -10891.7651 0.0000 BRACKET: 7.95463e-05 0.149721 -4038.01 -46.2613 295.845 WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES ENERGY: 401 458.3450 1307.7624 1773.0162 42.5039 -12620.5478 -1852.8457 0.0000 0.0000 0.0000 -10891.7659 0.0000 -10891.7659 -10891.7659 0.0000 BRACKET: 6.26886e-06 0.000801865 -46.2613 -0.00360599 295.845 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.20266 ENERGY: 402 455.9159 1307.7210 1772.3803 41.9102 -12629.8698 -1851.1479 0.0000 0.0000 0.0000 -10903.0903 0.0000 -10903.0903 -10903.0903 0.0000 ENERGY: 403 456.4301 1309.6123 1771.9878 41.5755 -12639.1306 -1848.6386 0.0000 0.0000 0.0000 -10908.1635 0.0000 -10908.1635 -10908.1635 0.0000 ENERGY: 404 466.2519 1319.1920 1771.9440 41.6846 -12657.4823 -1841.0563 0.0000 0.0000 0.0000 -10899.4660 0.0000 -10899.4660 -10899.4660 0.0000 BRACKET: 0.0010328 8.69745 -23798.2 -5672.28 31167.7 ENERGY: 405 457.1807 1310.5904 1771.9161 41.5244 -12641.9885 -1847.6915 0.0000 0.0000 0.0000 -10908.4684 0.0000 -10908.4684 -10908.4684 0.0000 BRACKET: 0.000688534 9.00235 -5672.28 -41.2763 31167.7 ENERGY: 406 457.7081 1311.2020 1771.8869 41.5071 -12643.5449 -1847.1404 0.0000 0.0000 0.0000 -10908.3813 0.0000 -10908.3813 -10908.3813 0.0000 BRACKET: 0.00016487 0.304902 -5672.28 -41.2763 3036.99 ENERGY: 407 457.2297 1310.6490 1771.9128 41.5224 -12642.1442 -1847.6375 0.0000 0.0000 0.0000 -10908.4677 0.0000 -10908.4677 -10908.4677 0.0000 BRACKET: 0.000112504 0.304902 -5672.28 -41.2763 266.284 ENERGY: 408 457.1872 1310.5982 1771.9156 41.5242 -12642.0094 -1847.6842 0.0000 0.0000 0.0000 -10908.4684 0.0000 -10908.4684 -10908.4684 0.0000 BRACKET: 5.81849e-06 0.000670695 -41.2763 -0.0018941 266.284 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.9312 ENERGY: 409 452.9576 1313.5751 1771.4979 41.1346 -12651.6078 -1846.5912 0.0000 0.0000 0.0000 -10919.0339 0.0000 -10919.0339 -10919.0339 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 410 452.0009 1318.4670 1771.3140 40.9589 -12661.1801 -1844.7292 0.0000 0.0000 0.0000 -10923.1686 0.0000 -10923.1686 -10923.1686 0.0000 ENERGY: 411 459.9617 1333.9922 1771.6538 41.2500 -12680.2535 -1838.5749 0.0000 0.0000 0.0000 -10911.9709 0.0000 -10911.9709 -10911.9709 0.0000 BRACKET: 0.00105219 11.1978 -20954.4 -2610.59 34774.8 ENERGY: 412 452.2012 1319.6749 1771.3054 40.9494 -12663.0916 -1844.2620 0.0000 0.0000 0.0000 -10923.2226 0.0000 -10923.2226 -10923.2226 0.0000 BRACKET: 0.000701459 11.2518 -2610.59 1072.81 34774.8 ENERGY: 413 452.1294 1319.3153 1771.3069 40.9513 -12662.5352 -1844.4013 0.0000 0.0000 0.0000 -10923.2336 0.0000 -10923.2336 -10923.2336 0.0000 BRACKET: 7.01459e-05 0.0649287 -2610.59 -0.416074 1072.81 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.69473 ENERGY: 414 449.5294 1322.1089 1770.7659 40.7060 -12672.3670 -1844.1501 0.0000 0.0000 0.0000 -10933.4069 0.0000 -10933.4069 -10933.4069 0.0000 ENERGY: 415 449.5861 1326.9446 1770.4654 40.7141 -12682.2004 -1843.1540 0.0000 0.0000 0.0000 -10937.6442 0.0000 -10937.6442 -10937.6442 0.0000 ENERGY: 416 457.7852 1342.7426 1770.5891 41.4870 -12701.8734 -1838.8016 0.0000 0.0000 0.0000 -10928.0711 0.0000 -10928.0711 -10928.0711 0.0000 BRACKET: 0.00106684 9.57307 -20271.2 -3537.55 30689.3 ENERGY: 417 449.9327 1328.2077 1770.4332 40.7475 -12684.2471 -1842.8503 0.0000 0.0000 0.0000 -10937.7764 0.0000 -10937.7764 -10937.7764 0.0000 BRACKET: 0.000711225 9.70528 -3537.55 -33.7191 30689.3 ENERGY: 418 450.3240 1329.3660 1770.4138 40.7851 -12686.0094 -1842.5617 0.0000 0.0000 0.0000 -10937.6822 0.0000 -10937.6822 -10937.6822 0.0000 BRACKET: 0.000137732 0.132216 -3537.55 -33.7191 2991.23 ENERGY: 419 449.9679 1328.3206 1770.4309 40.7509 -12684.4234 -1842.8226 0.0000 0.0000 0.0000 -10937.7757 0.0000 -10937.7757 -10937.7757 0.0000 BRACKET: 8.03828e-05 0.132216 -3537.55 -33.7191 268.425 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 420 449.9366 1328.2202 1770.4329 40.7479 -12684.2668 -1842.8473 0.0000 0.0000 0.0000 -10937.7764 0.0000 -10937.7764 -10937.7764 0.0000 BRACKET: 6.37215e-06 0.000759741 -33.7191 -0.00243198 268.425 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.50653 ENERGY: 421 449.3319 1330.2878 1769.6426 40.6212 -12694.6176 -1842.6859 0.0000 0.0000 0.0000 -10947.4201 0.0000 -10947.4201 -10947.4201 0.0000 ENERGY: 422 451.4701 1334.3305 1769.0788 40.7081 -12704.9866 -1841.7846 0.0000 0.0000 0.0000 -10951.1836 0.0000 -10951.1836 -10951.1836 0.0000 ENERGY: 423 464.0957 1348.3379 1768.6337 41.5169 -12725.7840 -1837.6396 0.0000 0.0000 0.0000 -10940.8395 0.0000 -10940.8395 -10940.8395 0.0000 BRACKET: 0.00107621 10.3441 -18698 -2262.89 31309.8 ENERGY: 424 452.2280 1335.3759 1768.9933 40.7510 -12707.0627 -1841.5130 0.0000 0.0000 0.0000 -10951.2274 0.0000 -10951.2274 -10951.2274 0.0000 BRACKET: 0.00071747 10.3879 -2262.89 1043.01 31309.8 ENERGY: 425 451.9771 1335.0377 1769.0193 40.7366 -12706.4079 -1841.6020 0.0000 0.0000 0.0000 -10951.2392 0.0000 -10951.2392 -10951.2392 0.0000 BRACKET: 7.1747e-05 0.0556021 -2262.89 -0.440981 1043.01 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.43698 ENERGY: 426 451.3039 1337.0833 1768.1873 40.4956 -12716.1492 -1841.6550 0.0000 0.0000 0.0000 -10960.7341 0.0000 -10960.7341 -10960.7341 0.0000 ENERGY: 427 453.1793 1340.9700 1767.5704 40.4137 -12725.8919 -1840.9681 0.0000 0.0000 0.0000 -10964.7266 0.0000 -10964.7266 -10964.7266 0.0000 ENERGY: 428 464.6427 1354.2570 1766.9844 40.7262 -12745.3826 -1837.2560 0.0000 0.0000 0.0000 -10956.0282 0.0000 -10956.0282 -10956.0282 0.0000 BRACKET: 0.0010688 8.69836 -18935.2 -3462.18 28058 ENERGY: 429 453.9375 1342.0768 1767.4632 40.4170 -12728.0447 -1840.7137 0.0000 0.0000 0.0000 -10964.8640 0.0000 -10964.8640 -10964.8640 0.0000 BRACKET: 0.000712535 8.83574 -3462.18 -27.1207 28058 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 430 454.6388 1343.0331 1767.3845 40.4254 -12729.7782 -1840.4815 0.0000 0.0000 0.0000 -10964.7779 0.0000 -10964.7779 -10964.7779 0.0000 BRACKET: 0.000142098 0.137381 -3462.18 -27.1207 2744.69 ENERGY: 431 454.0040 1342.1698 1767.4550 40.4177 -12728.2180 -1840.6916 0.0000 0.0000 0.0000 -10964.8633 0.0000 -10964.8633 -10964.8633 0.0000 BRACKET: 8.50541e-05 0.137381 -3462.18 -27.1207 249.81 ENERGY: 432 453.9441 1342.0860 1767.4624 40.4171 -12728.0620 -1840.7115 0.0000 0.0000 0.0000 -10964.8640 0.0000 -10964.8640 -10964.8640 0.0000 BRACKET: 6.33819e-06 0.000714107 -27.1207 0.569801 249.81 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.4875 ENERGY: 433 451.0540 1344.3578 1766.8133 40.2333 -12736.0085 -1840.7162 0.0000 0.0000 0.0000 -10974.2664 0.0000 -10974.2664 -10974.2664 0.0000 ENERGY: 434 450.6181 1348.4438 1766.3855 40.2500 -12743.9274 -1839.9537 0.0000 0.0000 0.0000 -10978.1837 0.0000 -10978.1837 -10978.1837 0.0000 ENERGY: 435 457.1176 1362.0664 1766.1966 40.8848 -12759.6816 -1836.0035 0.0000 0.0000 0.0000 -10969.4198 0.0000 -10969.4198 -10969.4198 0.0000 BRACKET: 0.00104493 8.76398 -19122 -3359.07 28692.9 ENERGY: 436 450.8380 1349.5364 1766.3236 40.2791 -12745.5927 -1839.6925 0.0000 0.0000 0.0000 -10978.3080 0.0000 -10978.3080 -10978.3080 0.0000 BRACKET: 0.000696623 8.88819 -3359.07 -24.3505 28692.9 ENERGY: 437 451.1100 1350.5274 1766.2789 40.3108 -12747.0056 -1839.4426 0.0000 0.0000 0.0000 -10978.2211 0.0000 -10978.2211 -10978.2211 0.0000 BRACKET: 0.000135724 0.124216 -3359.07 -24.3505 2812.67 ENERGY: 438 450.8617 1349.6329 1766.3188 40.2820 -12745.7340 -1839.6686 0.0000 0.0000 0.0000 -10978.3072 0.0000 -10978.3072 -10978.3072 0.0000 BRACKET: 7.96339e-05 0.124216 -3359.07 -24.3505 259.105 ENERGY: 439 450.8403 1349.5460 1766.3232 40.2794 -12745.6068 -1839.6901 0.0000 0.0000 0.0000 -10978.3080 0.0000 -10978.3080 -10978.3080 0.0000 BRACKET: 6.23221e-06 0.00073784 -24.3505 3.99297 259.105 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 440 450.8400 1349.5447 1766.3232 40.2793 -12745.6048 -1839.6904 0.0000 0.0000 0.0000 -10978.3080 0.0000 -10978.3080 -10978.3080 0.0000 BRACKET: 6.23221e-07 6.51894e-06 -24.3505 -1.51993e-05 3.99297 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.39873 ENERGY: 441 447.7526 1349.9160 1765.6761 40.4187 -12752.6571 -1838.5933 0.0000 0.0000 0.0000 -10987.4870 0.0000 -10987.4870 -10987.4870 0.0000 ENERGY: 442 447.0142 1352.0239 1765.2382 40.7551 -12759.6701 -1836.7316 0.0000 0.0000 0.0000 -10991.3704 0.0000 -10991.3704 -10991.3704 0.0000 ENERGY: 443 452.6716 1361.4637 1764.9939 42.0186 -12773.5792 -1830.5903 0.0000 0.0000 0.0000 -10983.0218 0.0000 -10983.0218 -10983.0218 0.0000 BRACKET: 0.00104356 8.34866 -18787.2 -3518.46 27735.3 ENERGY: 444 447.1740 1352.7436 1765.1681 40.8587 -12761.2547 -1836.2002 0.0000 0.0000 0.0000 -10991.5106 0.0000 -10991.5106 -10991.5106 0.0000 BRACKET: 0.00069571 8.48882 -3518.46 -34.0775 27735.3 ENERGY: 445 447.3837 1353.3688 1765.1208 40.9468 -12762.4926 -1835.7559 0.0000 0.0000 0.0000 -10991.4284 0.0000 -10991.4284 -10991.4284 0.0000 BRACKET: 0.000140552 0.140159 -3518.46 -34.0775 2699.07 ENERGY: 446 447.1916 1352.8037 1765.1630 40.8672 -12761.3785 -1836.1569 0.0000 0.0000 0.0000 -10991.5099 0.0000 -10991.5099 -10991.5099 0.0000 BRACKET: 8.50357e-05 0.140159 -3518.46 -34.0775 238.907 ENERGY: 447 447.1761 1352.7511 1765.1674 40.8598 -12761.2701 -1836.1948 0.0000 0.0000 0.0000 -10991.5106 0.0000 -10991.5106 -10991.5106 0.0000 BRACKET: 6.16843e-06 0.000644827 -34.0775 -0.00234572 238.907 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.44136 ENERGY: 448 447.8749 1349.5125 1764.3013 41.0290 -12769.3691 -1833.9854 0.0000 0.0000 0.0000 -11000.6367 0.0000 -11000.6367 -11000.6367 0.0000 ENERGY: 449 450.9772 1347.9495 1763.6359 41.3370 -12777.4321 -1830.9874 0.0000 0.0000 0.0000 -11004.5199 0.0000 -11004.5199 -11004.5199 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 450 464.7241 1349.8727 1762.9128 42.3696 -12793.4514 -1822.4888 0.0000 0.0000 0.0000 -10996.0608 0.0000 -10996.0608 -10996.0608 0.0000 BRACKET: 0.00102189 8.45903 -19138.8 -3606.45 28801.5 ENERGY: 451 452.0135 1347.8291 1763.5140 41.4255 -12779.2420 -1830.2007 0.0000 0.0000 0.0000 -11004.6606 0.0000 -11004.6606 -11004.6606 0.0000 BRACKET: 0.000681258 8.59973 -3606.45 -60.4805 28801.5 ENERGY: 452 452.9198 1347.7943 1763.4251 41.5002 -12780.6680 -1829.5506 0.0000 0.0000 0.0000 -11004.5793 0.0000 -11004.5793 -11004.5793 0.0000 BRACKET: 0.000137127 0.140704 -3606.45 -60.4805 2751.16 ENERGY: 453 452.1006 1347.8232 1763.5048 41.4328 -12779.3847 -1830.1368 0.0000 0.0000 0.0000 -11004.6601 0.0000 -11004.6601 -11004.6601 0.0000 BRACKET: 8.27134e-05 0.140704 -3606.45 -60.4805 220.064 ENERGY: 454 452.0322 1347.8278 1763.5120 41.4270 -12779.2728 -1830.1869 0.0000 0.0000 0.0000 -11004.6606 0.0000 -11004.6606 -11004.6606 0.0000 BRACKET: 6.0459e-06 0.000521766 -60.4805 -0.00738447 220.064 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.40222 ENERGY: 455 455.6938 1342.8787 1762.5811 41.2879 -12787.8384 -1828.1713 0.0000 0.0000 0.0000 -11013.5681 0.0000 -11013.5681 -11013.5681 0.0000 ENERGY: 456 461.7862 1339.5785 1761.8493 41.2854 -12796.3568 -1825.3700 0.0000 0.0000 0.0000 -11017.2274 0.0000 -11017.2274 -11017.2274 0.0000 ENERGY: 457 481.6675 1337.9502 1760.9890 41.6902 -12813.2528 -1817.2694 0.0000 0.0000 0.0000 -11008.2253 0.0000 -11008.2253 -11008.2253 0.0000 BRACKET: 0.001014 9.00212 -18642.8 -2944.93 29982.4 ENERGY: 458 463.3037 1339.1168 1761.7269 41.3013 -12798.0549 -1824.7126 0.0000 0.0000 0.0000 -11017.3187 0.0000 -11017.3187 -11017.3187 0.0000 BRACKET: 0.000676003 9.09347 -2944.93 245.471 29982.4 ENERGY: 459 463.1474 1339.1600 1761.7388 41.2995 -12797.8851 -1824.7799 0.0000 0.0000 0.0000 -11017.3193 0.0000 -11017.3193 -11017.3193 0.0000 BRACKET: 6.76003e-05 0.0919284 -2944.93 -74.4362 245.471 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 460 463.1837 1339.1499 1761.7360 41.2999 -12797.9246 -1824.7642 0.0000 0.0000 0.0000 -11017.3194 0.0000 -11017.3194 -11017.3194 0.0000 BRACKET: 6.76003e-06 0.000636546 -74.4362 -0.00995052 245.471 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.49386 ENERGY: 461 464.0597 1336.2175 1760.9602 41.0941 -12805.4811 -1823.0322 0.0000 0.0000 0.0000 -11026.1818 0.0000 -11026.1818 -11026.1818 0.0000 ENERGY: 462 467.2904 1334.9868 1760.3941 41.0532 -12812.9687 -1820.4946 0.0000 0.0000 0.0000 -11029.7389 0.0000 -11029.7389 -11029.7389 0.0000 ENERGY: 463 481.0645 1337.6383 1759.8992 41.4670 -12827.7376 -1812.8600 0.0000 0.0000 0.0000 -11020.5286 0.0000 -11020.5286 -11020.5286 0.0000 BRACKET: 0.000987309 9.2103 -18900.8 -2671.2 30994.2 ENERGY: 464 468.2228 1334.9449 1760.3062 41.0648 -12814.4580 -1819.8875 0.0000 0.0000 0.0000 -11029.8068 0.0000 -11029.8068 -11029.8068 0.0000 BRACKET: 0.000658206 9.27816 -2671.2 611.795 30994.2 ENERGY: 465 468.0419 1334.9475 1760.3219 41.0622 -12814.1809 -1820.0031 0.0000 0.0000 0.0000 -11029.8105 0.0000 -11029.8105 -11029.8105 0.0000 BRACKET: 6.58206e-05 0.0716031 -2671.2 -0.682203 611.795 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.38795 ENERGY: 466 464.1907 1335.0241 1759.6838 41.0382 -12820.3106 -1817.9118 0.0000 0.0000 0.0000 -11038.2856 0.0000 -11038.2856 -11038.2856 0.0000 ENERGY: 467 462.9129 1336.7322 1759.2459 41.1592 -12826.3695 -1815.0393 0.0000 0.0000 0.0000 -11041.3587 0.0000 -11041.3587 -11041.3587 0.0000 ENERGY: 468 468.0699 1345.0333 1758.9788 41.8383 -12838.2822 -1806.8238 0.0000 0.0000 0.0000 -11031.1857 0.0000 -11031.1857 -11031.1857 0.0000 BRACKET: 0.000990214 10.173 -17489.6 -1123.42 32124.3 ENERGY: 469 462.9644 1337.2692 1759.1825 41.2008 -12827.5730 -1814.3684 0.0000 0.0000 0.0000 -11041.3245 0.0000 -11041.3245 -11041.3245 0.0000 BRACKET: 0.000396086 3.07315 -17489.6 -1123.42 2159.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 470 462.9190 1336.9086 1759.2233 41.1727 -12826.7817 -1814.8133 0.0000 0.0000 0.0000 -11041.3714 0.0000 -11041.3714 -11041.3714 0.0000 BRACKET: 6.60143e-05 0.0468694 -1123.42 -0.294482 2159.66 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.29465 ENERGY: 471 459.2236 1337.1572 1758.5454 41.2187 -12832.9605 -1812.9683 0.0000 0.0000 0.0000 -11049.7839 0.0000 -11049.7839 -11049.7839 0.0000 ENERGY: 472 457.7488 1338.9486 1758.0616 41.4046 -12839.0778 -1810.3802 0.0000 0.0000 0.0000 -11053.2943 0.0000 -11053.2943 -11053.2943 0.0000 ENERGY: 473 461.4003 1347.1531 1757.6830 42.1994 -12851.1348 -1802.8754 0.0000 0.0000 0.0000 -11045.5745 0.0000 -11045.5745 -11045.5745 0.0000 BRACKET: 0.000990223 7.71981 -18048.9 -3222 26731.8 ENERGY: 474 457.7189 1339.5379 1757.9827 41.4632 -12840.3912 -1809.7212 0.0000 0.0000 0.0000 -11053.4098 0.0000 -11053.4098 -11053.4098 0.0000 BRACKET: 0.000660149 7.83525 -3222 -15.6664 26731.8 ENERGY: 475 457.7713 1340.0788 1757.9245 41.5165 -12841.4738 -1809.1499 0.0000 0.0000 0.0000 -11053.3327 0.0000 -11053.3327 -11053.3327 0.0000 BRACKET: 0.000130184 0.11544 -3222 -15.6664 2635.31 ENERGY: 476 457.7210 1339.5898 1757.9766 41.4683 -12840.4995 -1809.6652 0.0000 0.0000 0.0000 -11053.4091 0.0000 -11053.4091 -11053.4091 0.0000 BRACKET: 7.71876e-05 0.11544 -3222 -15.6664 249.296 ENERGY: 477 457.7190 1339.5431 1757.9821 41.4637 -12840.4020 -1809.7157 0.0000 0.0000 0.0000 -11053.4098 0.0000 -11053.4098 -11053.4098 0.0000 BRACKET: 5.8885e-06 0.000689274 -15.6664 10.8287 249.296 ENERGY: 478 457.7190 1339.5410 1757.9823 41.4635 -12840.3976 -1809.7179 0.0000 0.0000 0.0000 -11053.4098 0.0000 -11053.4098 -11053.4098 0.0000 BRACKET: 5.8885e-07 2.72738e-06 -15.6664 -3.49553e-05 10.8287 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.43684 ENERGY: 479 457.5036 1339.2935 1757.3264 41.4697 -12848.1319 -1809.2709 0.0000 0.0000 0.0000 -11061.8097 0.0000 -11061.8097 -11061.8097 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 480 459.6097 1340.6878 1756.8801 41.6330 -12855.7958 -1808.0894 0.0000 0.0000 0.0000 -11065.0746 0.0000 -11065.0746 -11065.0746 0.0000 ENERGY: 481 470.9198 1348.4068 1756.6238 42.4343 -12870.9209 -1803.4531 0.0000 0.0000 0.0000 -11055.9892 0.0000 -11055.9892 -11055.9892 0.0000 BRACKET: 0.000957001 9.0854 -18294.7 -2152.9 30850.4 ENERGY: 482 460.3111 1341.1637 1756.8161 41.6846 -12857.3204 -1807.7635 0.0000 0.0000 0.0000 -11065.1083 0.0000 -11065.1083 -11065.1083 0.0000 BRACKET: 0.000638001 9.11919 -2152.9 1095.21 30850.4 ENERGY: 483 460.0642 1340.9960 1756.8368 41.6665 -12856.8069 -1807.8767 0.0000 0.0000 0.0000 -11065.1201 0.0000 -11065.1201 -11065.1201 0.0000 BRACKET: 6.38001e-05 0.0455536 -2152.9 -0.477239 1095.21 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.11918 ENERGY: 484 460.8566 1342.5760 1756.3588 41.5469 -12865.1825 -1809.1365 0.0000 0.0000 0.0000 -11072.9807 0.0000 -11072.9807 -11072.9807 0.0000 ENERGY: 485 463.9170 1345.7635 1756.0832 41.5795 -12873.4840 -1809.7692 0.0000 0.0000 0.0000 -11075.9100 0.0000 -11075.9100 -11075.9100 0.0000 ENERGY: 486 477.0077 1356.9695 1756.1433 42.1055 -12889.8671 -1809.1213 0.0000 0.0000 0.0000 -11066.7625 0.0000 -11066.7625 -11066.7625 0.0000 BRACKET: 0.000992407 9.14749 -16324.6 -1362.43 29194 ENERGY: 487 464.8039 1346.5940 1756.0525 41.6044 -12875.1354 -1809.8199 0.0000 0.0000 0.0000 -11075.9005 0.0000 -11075.9005 -11075.9005 0.0000 BRACKET: 0.000396963 2.92929 -16324.6 -1362.43 1649.11 ENERGY: 488 464.3070 1346.1314 1756.0683 41.5900 -12874.2318 -1809.7953 0.0000 0.0000 0.0000 -11075.9304 0.0000 -11075.9304 -11075.9304 0.0000 BRACKET: 6.61604e-05 0.0298482 -1362.43 -0.381856 1649.11 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.17967 ENERGY: 489 461.3515 1350.6639 1755.7903 41.3903 -12881.7699 -1811.3084 0.0000 0.0000 0.0000 -11083.8822 0.0000 -11083.8822 -11083.8822 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 490 460.2753 1356.8779 1755.7285 41.3489 -12889.2306 -1812.2136 0.0000 0.0000 0.0000 -11087.2136 0.0000 -11087.2136 -11087.2136 0.0000 ENERGY: 491 463.8231 1374.3611 1756.2561 41.7476 -12903.9230 -1812.1745 0.0000 0.0000 0.0000 -11079.9097 0.0000 -11079.9097 -11079.9097 0.0000 BRACKET: 0.000968304 7.30395 -17481.4 -3151.53 25907.6 ENERGY: 492 460.2906 1358.4550 1755.7437 41.3610 -12890.8458 -1812.3296 0.0000 0.0000 0.0000 -11087.3251 0.0000 -11087.3251 -11087.3251 0.0000 BRACKET: 0.000645536 7.41545 -3151.53 -18.9505 25907.6 ENERGY: 493 460.3698 1359.8045 1755.7639 41.3766 -12892.1644 -1812.4028 0.0000 0.0000 0.0000 -11087.2524 0.0000 -11087.2524 -11087.2524 0.0000 BRACKET: 0.000127839 0.111501 -3151.53 -18.9505 2547.99 ENERGY: 494 460.2958 1358.5875 1755.7454 41.3623 -12890.9778 -1812.3378 0.0000 0.0000 0.0000 -11087.3245 0.0000 -11087.3245 -11087.3245 0.0000 BRACKET: 7.60692e-05 0.111501 -3151.53 -18.9505 237.555 ENERGY: 495 460.2911 1358.4682 1755.7439 41.3611 -12890.8590 -1812.3305 0.0000 0.0000 0.0000 -11087.3251 0.0000 -11087.3251 -11087.3251 0.0000 BRACKET: 5.75219e-06 0.000632234 -18.9505 6.69827 237.555 ENERGY: 496 460.2909 1358.4648 1755.7439 41.3611 -12890.8555 -1812.3303 0.0000 0.0000 0.0000 -11087.3251 0.0000 -11087.3251 -11087.3251 0.0000 BRACKET: 5.75219e-07 4.027e-06 -18.9505 -2.02584e-05 6.69827 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.24929 ENERGY: 497 454.6646 1362.5059 1755.5758 41.0839 -12895.9519 -1813.0676 0.0000 0.0000 0.0000 -11095.1893 0.0000 -11095.1893 -11095.1893 0.0000 ENERGY: 498 451.1389 1368.1661 1755.6219 40.9365 -12900.9774 -1813.1728 0.0000 0.0000 0.0000 -11098.2868 0.0000 -11098.2868 -11098.2868 0.0000 ENERGY: 499 450.3624 1384.3549 1756.3585 41.0374 -12910.8228 -1811.4567 0.0000 0.0000 0.0000 -11090.1661 0.0000 -11090.1661 -11090.1661 0.0000 BRACKET: 0.000946881 8.12067 -17355.8 -2273.61 28087.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 451.1389 1368.1661 1755.6219 40.9365 -12900.9774 -1813.1728 0.0000 0.0000 0.0000 -11098.2868 0.0000 -11098.2868 -11098.2868 0.0000 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES REINITIALIZING VELOCITIES AT STEP 500 TO 298 KELVIN. TCL: Running for 500 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 451.1389 1368.1661 1755.6219 40.9365 -12900.9774 -1813.1728 0.0000 0.0000 6213.0948 -4885.1920 296.9204 -4884.9403 -4885.8843 296.9204 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 510 1267.8897 2560.0404 1968.7259 177.1826 -12810.3992 -1657.1706 0.0000 0.0000 3791.7333 -4701.9979 181.2048 -4690.2865 -4692.5022 177.7875 ENERGY: 520 1673.1380 2834.8098 1941.5771 94.4751 -12819.7551 -1551.7829 0.0000 0.0000 3285.5311 -4542.0069 157.0137 -4514.5312 -4558.2267 171.5304 ENERGY: 530 1609.4025 2906.0134 2019.3229 155.9284 -12806.1248 -1551.4690 0.0000 0.0000 3264.1857 -4402.7410 155.9936 -4376.9978 -4405.1818 167.6447 ENERGY: 540 1268.3184 2751.0983 2004.9395 145.1640 -12751.4757 -1539.5221 0.0000 0.0000 3807.9677 -4313.5100 181.9807 -4298.3455 -4279.0201 172.8456 Info: Initial time: 1 CPUs 1.47672 s/step 17.0917 days/ns 0 kB memory ENERGY: 550 1293.7607 2766.0364 1994.6075 137.0372 -12768.0494 -1527.4312 0.0000 0.0000 3911.0778 -4192.9609 186.9083 -4177.5174 -4153.4268 172.7096 ENERGY: 560 1611.7730 2699.9591 2013.5405 154.0461 -12680.9047 -1552.1472 0.0000 0.0000 3688.2435 -4065.4898 176.2591 -4039.7081 -4052.0743 174.8929 ENERGY: 570 1762.0560 2683.1531 1974.0182 141.8038 -12702.6865 -1566.1840 0.0000 0.0000 3724.1708 -3983.6685 177.9761 -3956.5451 -3972.6452 178.8491 ENERGY: 580 1532.1207 2717.9497 2016.4776 172.8811 -12666.3245 -1564.1803 0.0000 0.0000 3880.5829 -3910.4930 185.4509 -3886.5425 -3889.2360 179.8143 ENERGY: 590 1478.5578 2845.8990 2011.1935 141.9284 -12659.8554 -1572.9781 0.0000 0.0000 3933.6272 -3821.6276 187.9859 -3801.4571 -3787.5278 182.0315 Info: Initial time: 1 CPUs 1.4663 s/step 16.9711 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 600 1615.9564 2890.8928 2028.3327 166.4264 -12657.8851 -1566.9686 0.0000 0.0000 3789.7172 -3733.5283 181.1085 -3708.5854 -3710.9965 182.2199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES ENERGY: 610 1783.6094 2920.2363 2031.5496 150.6479 -12735.4643 -1547.9056 0.0000 0.0000 3759.2232 -3638.1034 179.6512 -3609.7825 -3625.3828 191.2466 ENERGY: 620 1754.6557 2842.7800 2042.4008 177.0558 -12689.1884 -1600.4021 0.0000 0.0000 3959.0058 -3513.6924 189.1987 -3487.0920 -3497.2650 190.5572 ENERGY: 630 1731.0407 2902.3650 2027.4928 165.5016 -12674.4543 -1618.8596 0.0000 0.0000 4025.9784 -3440.9354 192.3993 -3415.7523 -3419.0164 193.7551 ENERGY: 640 1742.3055 2835.4100 2035.7211 151.1300 -12683.9831 -1598.4386 0.0000 0.0000 4166.1251 -3351.7298 199.0968 -3326.2114 -3329.7560 196.0877 Info: Initial time: 1 CPUs 1.46785 s/step 16.989 days/ns 0 kB memory ENERGY: 650 1734.0655 2948.2575 2054.1553 165.3262 -12703.4257 -1596.2253 0.0000 0.0000 4125.4200 -3272.4264 197.1515 -3244.3808 -3256.3420 198.0638 ENERGY: 660 1734.3370 2968.2879 2051.9243 161.0887 -12676.1467 -1611.9953 0.0000 0.0000 4162.4420 -3210.0621 198.9208 -3182.1092 -3192.0585 200.7262 ENERGY: 670 1827.3868 3028.4272 2042.8464 179.3703 -12666.8491 -1655.9834 0.0000 0.0000 4121.3982 -3123.4034 196.9593 -3096.1525 -3102.6020 202.6532 ENERGY: 680 1801.6681 2931.6890 2041.3725 167.8990 -12645.0330 -1625.8397 0.0000 0.0000 4249.9176 -3078.3265 203.1012 -3048.6192 -3063.4999 208.1541 ENERGY: 690 1779.9923 2894.6377 2061.7427 172.8613 -12642.7490 -1627.2894 0.0000 0.0000 4338.6161 -3022.1882 207.3401 -2994.0024 -3001.8076 205.6458 Info: Benchmark time: 1 CPUs 1.68587 s/step 19.5124 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 700 1773.4705 3023.4469 2042.9352 161.4065 -12708.3104 -1610.6762 0.0000 0.0000 4378.5038 -2939.2236 209.2463 -2912.4510 -2915.0998 208.7403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES ENERGY: 710 1781.9698 3036.1153 2032.4998 185.4793 -12784.8304 -1551.5823 0.0000 0.0000 4418.1561 -2882.1923 211.1412 -2855.1375 -2857.7808 208.1451 ENERGY: 720 1809.3137 3086.7340 2042.3753 192.1134 -12804.9824 -1523.7625 0.0000 0.0000 4362.9263 -2835.2823 208.5018 -2807.4826 -2811.3644 211.4694 ENERGY: 730 1819.2985 3099.8529 2050.6352 180.1487 -12790.2048 -1531.1654 0.0000 0.0000 4433.2075 -2738.2274 211.8605 -2709.9896 -2716.1916 213.9249 ENERGY: 740 1838.5241 3141.4998 2059.4235 196.1900 -12842.9016 -1529.6981 0.0000 0.0000 4432.0936 -2704.8685 211.8073 -2675.8643 -2683.3296 215.6629 Info: Benchmark time: 1 CPUs 1.53888 s/step 17.8111 days/ns 0 kB memory ENERGY: 750 1813.0655 3140.1077 2022.7123 183.3508 -12837.0077 -1501.8160 0.0000 0.0000 4550.4945 -2629.0930 217.4656 -2602.7124 -2600.5175 219.2271 ENERGY: 760 1779.9721 3102.0043 2058.6296 212.9077 -12845.5207 -1486.1016 0.0000 0.0000 4597.6991 -2580.4096 219.7215 -2553.2613 -2552.8809 218.5234 ENERGY: 770 1796.2784 3133.9039 2069.4168 175.5390 -12864.2777 -1510.1103 0.0000 0.0000 4665.5734 -2533.6765 222.9652 -2504.7417 -2509.7131 220.3145 ENERGY: 780 1926.4817 3114.6806 2072.2440 189.8633 -12905.7894 -1526.5367 0.0000 0.0000 4663.1708 -2465.8857 222.8504 -2435.6679 -2445.3546 222.2232 ENERGY: 790 1888.3646 3112.5561 2071.3598 205.4576 -12858.8904 -1521.4523 0.0000 0.0000 4681.6885 -2420.9161 223.7353 -2392.6539 -2394.4357 224.7058 Info: Benchmark time: 1 CPUs 1.54765 s/step 17.9126 days/ns 0 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 800 1808.9624 3119.7166 2049.9672 198.3240 -12824.2599 -1527.7071 0.0000 0.0000 4754.8107 -2420.1862 227.2298 -2393.8404 -2386.3460 225.8063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES ENERGY: 810 1779.3385 3197.5621 2060.1032 193.2708 -12856.4008 -1517.7361 0.0000 0.0000 4745.4322 -2398.4299 226.7816 -2370.1878 -2369.0876 225.7878 ENERGY: 820 1800.5019 3246.3538 2067.6526 193.4641 -12836.8087 -1538.1707 0.0000 0.0000 4713.8708 -2353.1363 225.2733 -2325.1308 -2322.9662 225.6474 ENERGY: 830 1865.7394 3237.3197 2084.2518 201.0463 -12843.2997 -1541.5448 0.0000 0.0000 4697.8538 -2298.6336 224.5078 -2268.4981 -2275.3833 226.9600 ENERGY: 840 1834.7734 3203.6972 2070.1755 216.0956 -12879.8684 -1550.4644 0.0000 0.0000 4807.5527 -2298.0383 229.7503 -2270.0667 -2267.6689 228.7769 ENERGY: 850 1736.5688 3209.9302 2082.8133 189.3334 -12906.0831 -1531.9107 0.0000 0.0000 4944.6099 -2274.7381 236.3002 -2248.9059 -2237.6503 227.6053 ENERGY: 860 1764.7411 3221.6178 2083.3991 210.5646 -12878.9491 -1552.7770 0.0000 0.0000 4888.1450 -2263.2585 233.6018 -2236.4439 -2227.6570 229.2544 ENERGY: 870 1877.6171 3265.3768 2120.9673 191.5484 -12960.6562 -1539.7158 0.0000 0.0000 4846.9300 -2197.9324 231.6321 -2168.7431 -2169.9593 230.3528 ENERGY: 880 1907.5446 3233.5626 2114.2912 195.6972 -12948.5378 -1521.1975 0.0000 0.0000 4862.0544 -2156.5853 232.3549 -2128.9438 -2123.8014 231.9238 ENERGY: 890 1816.0574 3257.8908 2141.2187 201.2199 -12892.4759 -1567.7710 0.0000 0.0000 4897.3121 -2146.5480 234.0398 -2117.7179 -2116.4753 232.8549 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 900 1840.7419 3221.8003 2128.4459 209.6382 -12923.4307 -1556.1671 0.0000 0.0000 4941.1983 -2137.7732 236.1371 -2108.5237 -2107.9694 234.8109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES ENERGY: 910 1912.4914 3289.8553 2136.9515 203.7695 -12953.4812 -1526.4410 0.0000 0.0000 4837.2866 -2099.5679 231.1713 -2069.6483 -2071.5836 233.6758 ENERGY: 920 1925.2451 3288.2386 2137.6491 191.6611 -12983.5867 -1498.7334 0.0000 0.0000 4852.9656 -2086.5607 231.9205 -2056.0175 -2059.6540 234.5715 ENERGY: 930 1896.9216 3269.4031 2137.3220 196.3029 -12937.7736 -1491.4176 0.0000 0.0000 4879.7138 -2049.5278 233.1988 -2017.9451 -2025.6536 234.4491 ENERGY: 940 1922.3027 3301.7096 2125.7297 202.7847 -13003.8291 -1522.1243 0.0000 0.0000 4949.8420 -2023.5847 236.5502 -1993.2896 -1995.6219 236.7125 ENERGY: 950 1856.5509 3283.4833 2135.5645 201.7407 -12905.7436 -1533.3217 0.0000 0.0000 4971.9338 -1989.7920 237.6060 -1958.8295 -1963.2576 236.7689 ENERGY: 960 1892.8041 3310.8239 2147.8118 193.7959 -12923.0051 -1545.4818 0.0000 0.0000 4967.9636 -1955.2876 237.4162 -1926.3428 -1922.1177 235.7901 ENERGY: 970 1955.6083 3307.1691 2154.4776 190.9654 -12968.4910 -1544.4515 0.0000 0.0000 4992.5357 -1912.1865 238.5905 -1884.1673 -1876.2463 236.4039 ENERGY: 980 1917.8770 3315.0116 2129.3548 204.1422 -12951.0735 -1519.0304 0.0000 0.0000 5018.9971 -1884.7213 239.8551 -1852.4567 -1860.2464 239.4227 ENERGY: 990 1975.7588 3357.2128 2132.0009 201.4483 -12952.3864 -1526.3550 0.0000 0.0000 5000.2238 -1812.0967 238.9579 -1780.8675 -1785.0868 241.6399 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 1953.2294 3408.3567 2140.3363 202.4413 -12971.6728 -1555.3198 0.0000 0.0000 5045.4555 -1777.1734 241.1195 -1746.4993 -1748.0155 241.7220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 1000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 1000 ========================================== WallClock: 1823.791382 CPUTime: 774.919983 Memory: 0 kB Program finished.