Info: NAMD 2.6 for Linux-amd64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 lome.ks.uiuc.edu yingyin Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is echo.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ../04_consta/ubi0.2a.const.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 700 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: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE ../04_consta/300.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: NO DCD TRAJECTORY OUTPUT Info: XST FILENAME ubi0.2a.const.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubi0.2a.const Info: RESTART FILENAME ubi0.2a.const.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 13.5 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 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 50 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 1192662502 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubiquitin.pdb Info: STRUCTURE FILE ../common/ubiquitin.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ../04_consta/ubi0.2a.const.restart.coor Info: FIRST TIMESTEP 700 Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 1231 ATOMS Info: 1237 BONDS Info: 2257 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 3690 DEGREES OF FREEDOM Info: 602 HYDROGEN GROUPS Info: TOTAL MASS = 8564.87 amu Info: TOTAL CHARGE = 1.0021e-06 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 2 BY 2 BY 2 Info: REMOVING COM VELOCITY 1.54224e-05 1.66222e-05 2.37341e-06 Info: LARGEST PATCH (7) HAS 182 ATOMS Info: CREATING 81 COMPUTE OBJECTS Info: Entering startup phase 4 with 7604 kB of memory in use. Info: Entering startup phase 5 with 7604 kB of memory in use. Info: Entering startup phase 6 with 7604 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7604 kB of memory in use. Info: CREATING 81 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.69407e-21 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.13046e-16 AT 11.9974 Info: Entering startup phase 8 with 7604 kB of memory in use. Info: Finished startup with 7604 kB of memory in use. TCL: Running for 600 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 700 455.4533 706.2410 378.2395 49.5938 -2644.7020 -236.7862 0.0000 0.0000 1106.8602 -185.1004 301.8956 -176.8691 -176.8691 301.8956 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 701 428.9862 701.5958 376.9120 48.4791 -2643.3724 -236.4416 0.0000 0.0000 1136.2266 -187.6145 309.9053 -180.2101 -177.1090 309.9053 ENERGY: 702 432.8243 703.7874 375.4071 47.7509 -2643.9204 -235.0967 0.0000 0.0000 1131.5539 -187.6935 308.6308 -180.3005 -177.3506 308.6308 ENERGY: 703 468.7181 711.4929 373.8555 47.5054 -2646.1283 -232.9829 0.0000 0.0000 1092.5915 -184.9479 298.0038 -176.6249 -177.3467 298.0038 ENERGY: 704 500.1252 719.9993 372.3574 47.7645 -2649.3207 -230.8054 0.0000 0.0000 1057.7533 -182.1263 288.5017 -172.8549 -177.0883 288.5017 ENERGY: 705 489.1941 725.2712 370.9883 48.4735 -2652.5611 -229.4655 0.0000 0.0000 1065.7193 -182.3803 290.6744 -173.1968 -176.8362 290.6744 ENERGY: 706 439.8907 727.2474 369.8262 49.5131 -2655.0344 -229.4980 0.0000 0.0000 1112.3338 -185.7211 303.3885 -177.6630 -176.8546 303.3885 ENERGY: 707 398.5944 728.9924 368.9537 50.7167 -2656.3961 -230.7623 0.0000 0.0000 1151.2345 -188.6666 313.9987 -181.6066 -177.1058 313.9987 ENERGY: 708 406.5391 732.7879 368.4224 51.8863 -2656.8370 -232.6921 0.0000 0.0000 1141.9747 -187.9187 311.4731 -180.6231 -177.2870 311.4731 ENERGY: 709 453.8766 737.5157 368.2342 52.8133 -2656.8055 -234.7289 0.0000 0.0000 1094.9220 -184.1726 298.6395 -175.6282 -177.1836 298.6395 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 710 488.4920 740.0208 368.3504 53.3147 -2656.6355 -236.5015 0.0000 0.0000 1061.3911 -181.5681 289.4939 -172.1344 -176.9273 289.4939 ENERGY: 711 473.3636 738.7259 368.7127 53.2776 -2656.3710 -237.8568 0.0000 0.0000 1077.0465 -183.1015 293.7639 -174.1431 -176.8542 293.7639 ENERGY: 712 429.0014 735.4161 369.2740 52.6941 -2655.8756 -238.8666 0.0000 0.0000 1121.2675 -187.0892 305.8252 -179.4247 -177.1142 305.8252 ENERGY: 713 410.5564 733.2633 370.0267 51.6641 -2655.0429 -239.7158 0.0000 0.0000 1140.3665 -188.8818 311.0344 -181.7991 -177.4515 311.0344 ENERGY: 714 442.7636 733.5498 371.0033 50.3621 -2653.8660 -240.6128 0.0000 0.0000 1110.5743 -186.2258 302.9086 -178.2713 -177.4648 302.9086 ENERGY: 715 488.1314 734.7728 372.2254 48.9839 -2652.3967 -241.8041 0.0000 0.0000 1067.9599 -182.1274 291.2856 -172.8374 -177.0893 291.2856 ENERGY: 716 489.2733 734.7442 373.6459 47.6994 -2650.7837 -243.5067 0.0000 0.0000 1067.4046 -181.5229 291.1341 -172.0545 -176.7096 291.1341 ENERGY: 717 438.6196 733.0396 375.1326 46.6242 -2649.3425 -245.7103 0.0000 0.0000 1116.2571 -185.3797 304.4586 -177.1990 -176.7342 304.4586 ENERGY: 718 391.8136 731.1498 376.5034 45.8151 -2648.4930 -248.0538 0.0000 0.0000 1161.9643 -189.3005 316.9252 -182.4154 -177.1213 316.9252 ENERGY: 719 404.9548 730.3689 377.5725 45.2808 -2648.5455 -249.9584 0.0000 0.0000 1151.7222 -188.6046 314.1317 -181.4772 -177.4225 314.1317 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 720 467.8173 730.0583 378.1958 44.9992 -2649.5236 -250.9145 0.0000 0.0000 1095.4063 -183.9612 298.7716 -175.2825 -177.2987 298.7716 ENERGY: 721 513.1533 728.6100 378.3240 44.9340 -2651.2250 -250.6648 0.0000 0.0000 1056.1245 -180.7440 288.0575 -170.9880 -176.9178 288.0575 ENERGY: 722 493.1674 726.0850 378.0377 45.0486 -2653.4483 -249.1558 0.0000 0.0000 1077.5590 -182.7063 293.9037 -173.5901 -176.7502 293.9037 ENERGY: 723 433.5292 725.3474 377.5060 45.3145 -2656.1248 -246.4273 0.0000 0.0000 1133.3230 -187.5321 309.1133 -180.0063 -177.0048 309.1133 ENERGY: 724 401.4231 730.1128 376.9014 45.7107 -2659.2064 -242.6760 0.0000 0.0000 1158.1061 -189.6284 315.8729 -182.7940 -177.3874 315.8729 ENERGY: 725 426.9094 741.5187 376.3450 46.2136 -2662.5215 -238.3630 0.0000 0.0000 1123.1594 -186.7384 306.3412 -178.9509 -177.4562 306.3412 ENERGY: 726 471.3491 756.4668 375.8970 46.7856 -2665.8702 -234.1812 0.0000 0.0000 1067.1163 -182.4366 291.0555 -173.2332 -177.1416 291.0555 ENERGY: 727 477.6002 769.5536 375.5678 47.3762 -2669.2137 -230.8037 0.0000 0.0000 1048.2381 -181.6815 285.9065 -172.2378 -176.8032 285.9065 ENERGY: 728 438.5052 776.9690 375.3398 47.9368 -2672.6264 -228.5366 0.0000 0.0000 1077.4175 -184.9947 293.8651 -176.6572 -176.7890 293.8651 ENERGY: 729 402.4125 778.5557 375.1904 48.4335 -2676.0341 -227.1360 0.0000 0.0000 1110.3885 -188.1895 302.8579 -180.9146 -177.0533 302.8579 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 730 413.5376 776.1451 375.1004 48.8449 -2679.0570 -225.9422 0.0000 0.0000 1103.8329 -187.5384 301.0699 -180.0462 -177.2411 301.0699 ENERGY: 731 460.5927 770.5793 375.0393 49.1467 -2681.1478 -224.3394 0.0000 0.0000 1066.1236 -184.0058 290.7847 -175.3361 -177.1218 290.7847 ENERGY: 732 491.8184 761.1205 374.9425 49.2979 -2681.9250 -222.0918 0.0000 0.0000 1045.0852 -181.7524 285.0465 -172.3257 -176.8386 285.0465 ENERGY: 733 473.8719 747.8545 374.7097 49.2417 -2681.4242 -219.2897 0.0000 0.0000 1071.8389 -183.1971 292.3436 -174.2433 -176.7007 292.3436 ENERGY: 734 425.4345 734.1193 374.2472 48.9257 -2680.0541 -216.2750 0.0000 0.0000 1126.9652 -186.6373 307.3792 -178.8291 -176.8371 307.3792 ENERGY: 735 393.0821 725.6831 373.5302 48.3337 -2678.3488 -213.5793 0.0000 0.0000 1162.7388 -188.5602 317.1365 -181.4052 -177.0884 317.1365 ENERGY: 736 402.7863 726.6967 372.6265 47.5142 -2676.7078 -211.7980 0.0000 0.0000 1151.5081 -187.3741 314.0733 -179.8436 -177.2045 314.0733 ENERGY: 737 438.9497 736.1016 371.6685 46.5867 -2675.2279 -211.5142 0.0000 0.0000 1108.8482 -184.5874 302.4378 -176.1435 -177.0949 302.4378 ENERGY: 738 465.6599 748.1087 370.7753 45.7234 -2673.6912 -213.0617 0.0000 0.0000 1073.5954 -182.8902 292.8226 -173.8829 -176.8874 292.8226 ENERGY: 739 462.4996 756.3639 369.9915 45.1115 -2671.7107 -216.0977 0.0000 0.0000 1070.2865 -183.5555 291.9201 -174.7659 -176.7663 291.9201 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 740 440.6446 757.8461 369.2806 44.9122 -2668.9916 -219.7036 0.0000 0.0000 1090.4279 -185.5838 297.4137 -177.4747 -176.7981 297.4137 ENERGY: 741 429.0007 753.1670 368.5615 45.2314 -2665.6414 -223.0485 0.0000 0.0000 1105.8663 -186.8630 301.6245 -179.1959 -176.9043 301.6245 ENERGY: 742 445.2219 743.9987 367.7718 46.1061 -2662.3067 -225.5979 0.0000 0.0000 1098.7925 -186.0136 299.6951 -178.0800 -176.9307 299.6951 ENERGY: 743 476.1777 731.2557 366.9071 47.5058 -2659.8464 -226.9435 0.0000 0.0000 1081.2294 -183.7141 294.9048 -175.0223 -176.7883 294.9048 ENERGY: 744 487.0826 716.1004 366.0196 49.3423 -2658.7480 -226.9781 0.0000 0.0000 1084.7245 -182.4568 295.8581 -173.3411 -176.5864 295.8581 ENERGY: 745 456.7088 701.9695 365.1822 51.4810 -2658.8196 -226.0666 0.0000 0.0000 1125.3432 -184.2014 306.9368 -175.6505 -176.5750 306.9368 ENERGY: 746 406.0754 694.3911 364.4528 53.7493 -2659.2996 -224.8736 0.0000 0.0000 1177.7102 -187.7944 321.2199 -180.4203 -176.8741 321.2199 ENERGY: 747 383.8763 697.7616 363.8632 55.9436 -2659.2615 -224.0560 0.0000 0.0000 1192.3907 -189.4820 325.2240 -182.6555 -177.2772 325.2240 ENERGY: 748 414.5671 711.8096 363.4413 57.8416 -2658.0436 -224.0079 0.0000 0.0000 1147.4530 -186.9389 312.9673 -179.2608 -177.4119 312.9673 ENERGY: 749 465.1667 731.2547 363.2258 59.2256 -2655.4101 -224.7831 0.0000 0.0000 1078.8305 -182.4898 294.2505 -173.3327 -177.1458 294.2505 Info: Initial time: 1 CPUs 0.017853 s/step 0.206632 days/ns 8004 kB memory TIMING: 750 CPU: 0.916861, 0.0177773/step Wall: 1.17543, 0.0211466/step, 0.00323072 hours remaining, 8004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 750 476.9615 749.1265 363.2380 59.9187 -2651.4338 -226.2468 0.0000 0.0000 1047.3824 -181.0535 285.6731 -171.4208 -176.7794 285.6731 ENERGY: 751 433.8440 760.7421 363.4426 59.8210 -2646.4177 -228.1715 0.0000 0.0000 1072.3707 -184.3686 292.4886 -175.8407 -176.7214 292.4886 ENERGY: 752 385.8384 765.0503 363.7464 58.9369 -2640.9880 -230.1120 0.0000 0.0000 1109.0843 -188.4436 302.5022 -181.2806 -176.9878 302.5022 ENERGY: 753 391.8947 762.9983 364.0480 57.3807 -2636.0393 -231.4685 0.0000 0.0000 1103.0645 -188.1218 300.8603 -180.8747 -177.1654 300.8603 ENERGY: 754 446.5667 755.6054 364.3045 55.3588 -2632.3717 -231.8459 0.0000 0.0000 1058.7633 -183.6189 288.7772 -174.9014 -176.9378 288.7772 ENERGY: 755 483.2049 744.0992 364.5460 53.1327 -2630.3066 -231.2598 0.0000 0.0000 1035.9724 -180.6112 282.5610 -170.9041 -176.5241 282.5610 ENERGY: 756 455.3293 731.3338 364.8497 50.9702 -2629.6443 -230.0251 0.0000 0.0000 1073.9409 -183.2454 292.9169 -174.3950 -176.4514 292.9169 ENERGY: 757 396.8805 721.7567 365.2871 49.0958 -2629.9224 -228.4914 0.0000 0.0000 1136.7260 -188.6677 310.0415 -181.5799 -176.8979 310.0415 ENERGY: 758 382.8584 718.9468 365.8868 47.6552 -2630.6434 -226.9415 0.0000 0.0000 1151.9788 -190.2590 314.2017 -183.6655 -177.4225 314.2017 ENERGY: 759 435.7895 722.9277 366.6272 46.7038 -2631.3042 -225.7923 0.0000 0.0000 1099.1656 -185.8828 299.7969 -177.8225 -177.4702 299.7969 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 760 495.0623 730.1117 367.4560 46.2219 -2631.4387 -225.6810 0.0000 0.0000 1037.5451 -180.7227 282.9900 -170.9532 -177.0326 282.9900 ENERGY: 761 489.6525 736.2148 368.3206 46.1469 -2630.8859 -227.0429 0.0000 0.0000 1036.6657 -180.9284 282.7501 -171.2392 -176.6376 282.7501 ENERGY: 762 424.4718 739.4564 369.1938 46.3970 -2630.0584 -229.5832 0.0000 0.0000 1094.0861 -186.0366 298.4115 -178.0606 -176.6969 298.4115 ENERGY: 763 373.2205 741.0859 370.0750 46.8726 -2629.8006 -232.3828 0.0000 0.0000 1141.1967 -189.7326 311.2609 -183.0086 -177.0352 311.2609 ENERGY: 764 388.6379 743.0895 370.9578 47.4444 -2630.8777 -234.5009 0.0000 0.0000 1127.4606 -187.7884 307.5144 -180.4465 -177.1634 307.5144 ENERGY: 765 442.8333 745.6930 371.7919 47.9494 -2633.5421 -235.4242 0.0000 0.0000 1077.6730 -183.0257 293.9348 -174.1164 -176.9163 293.9348 ENERGY: 766 467.9811 747.1586 372.4739 48.2135 -2637.4869 -235.1059 0.0000 0.0000 1055.4113 -181.3545 287.8629 -171.8771 -176.6324 287.8629 ENERGY: 767 440.4965 745.7699 372.8893 48.0962 -2642.1057 -233.7403 0.0000 0.0000 1084.1921 -184.4019 295.7129 -175.9038 -176.6896 295.7129 ENERGY: 768 403.5269 741.8070 372.9787 47.5427 -2646.7159 -231.5702 0.0000 0.0000 1124.3939 -188.0368 306.6779 -180.7162 -177.0372 306.6779 ENERGY: 769 407.4534 737.4190 372.7886 46.6123 -2650.6120 -228.8898 0.0000 0.0000 1127.2916 -187.9369 307.4683 -180.5734 -177.2853 307.4683 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 770 448.8116 734.4886 372.4622 45.4674 -2653.1609 -226.0856 0.0000 0.0000 1093.3567 -184.6601 298.2125 -176.2158 -177.1859 298.2125 ENERGY: 771 479.5778 732.8478 372.1638 44.3252 -2654.0521 -223.4719 0.0000 0.0000 1066.3359 -182.2735 290.8426 -173.0462 -176.8920 290.8426 ENERGY: 772 465.8911 730.7747 371.9850 43.3970 -2653.4692 -221.0377 0.0000 0.0000 1079.2686 -183.1904 294.3700 -174.2684 -176.7290 294.3700 ENERGY: 773 421.9599 727.0907 371.9115 42.8438 -2651.9834 -218.4580 0.0000 0.0000 1120.7489 -185.8865 305.6837 -177.8561 -176.8196 305.6837 ENERGY: 774 387.3393 722.4697 371.8697 42.7572 -2650.2858 -215.4029 0.0000 0.0000 1153.7956 -187.4572 314.6972 -179.9512 -177.0130 314.6972 ENERGY: 775 385.1111 718.5107 371.8081 43.1589 -2648.9813 -211.7771 0.0000 0.0000 1155.2643 -186.9053 315.0978 -179.2246 -177.1249 315.0978 ENERGY: 776 407.9869 715.6194 371.7349 44.0076 -2648.5039 -207.6770 0.0000 0.0000 1131.4922 -185.3397 308.6140 -177.1388 -177.1212 308.6140 ENERGY: 777 434.4320 712.1298 371.6802 45.2081 -2649.0474 -203.2377 0.0000 0.0000 1104.7237 -184.1113 301.3129 -175.4803 -177.0767 301.3129 ENERGY: 778 447.3331 705.9088 371.6451 46.6267 -2650.3769 -198.6126 0.0000 0.0000 1093.6280 -183.8479 298.2865 -175.0896 -177.0635 298.2865 ENERGY: 779 441.9809 696.9487 371.5773 48.1109 -2651.7055 -194.1613 0.0000 0.0000 1102.5196 -184.7294 300.7117 -176.2243 -177.1254 300.7117 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 780 428.6428 688.1755 371.3839 49.5025 -2652.0539 -190.5384 0.0000 0.0000 1118.5379 -186.3497 305.0807 -178.3594 -177.2736 305.0807 ENERGY: 781 427.8269 683.5383 370.9801 50.6435 -2651.0293 -188.2594 0.0000 0.0000 1119.0584 -187.2414 305.2227 -179.5456 -177.4234 305.2227 ENERGY: 782 450.6576 685.2393 370.3386 51.3844 -2649.2446 -187.2478 0.0000 0.0000 1092.9127 -185.9599 298.0914 -177.8548 -177.4004 298.0914 ENERGY: 783 479.0475 692.7732 369.5022 51.6036 -2647.8571 -187.1076 0.0000 0.0000 1058.6656 -183.3726 288.7505 -174.4325 -177.1374 288.7505 ENERGY: 784 477.5870 704.3782 368.5565 51.2366 -2647.7228 -187.5313 0.0000 0.0000 1050.9199 -182.5758 286.6379 -173.3953 -176.8328 286.6379 ENERGY: 785 436.8040 718.6990 367.5919 50.3021 -2649.0092 -188.2411 0.0000 0.0000 1078.6645 -185.1888 294.2052 -176.8967 -176.7878 294.2052 ENERGY: 786 396.3878 734.2971 366.6716 48.9115 -2651.4179 -188.8889 0.0000 0.0000 1105.5729 -188.4660 301.5445 -181.2769 -177.0386 301.5445 ENERGY: 787 406.6967 747.5837 365.8236 47.2555 -2654.5358 -189.2287 0.0000 0.0000 1088.4664 -187.9386 296.8787 -180.5778 -177.2483 296.8787 ENERGY: 788 464.3213 752.4034 365.0751 45.5749 -2657.8460 -189.3481 0.0000 0.0000 1036.5707 -183.2487 282.7242 -174.3197 -177.0790 282.7242 ENERGY: 789 504.5804 743.3222 364.5169 44.1255 -2660.5326 -189.7384 0.0000 0.0000 1014.1147 -179.6113 276.5993 -169.4537 -176.6478 276.5993 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 790 473.6421 720.4572 364.3318 43.1468 -2661.6399 -191.0332 0.0000 0.0000 1069.1518 -181.9433 291.6107 -172.5358 -176.4672 291.6107 ENERGY: 791 398.3004 691.3011 364.7449 42.8329 -2660.6727 -193.4446 0.0000 0.0000 1168.5914 -188.3466 318.7328 -181.0435 -176.8381 318.7328 ENERGY: 792 360.8159 667.4061 365.9288 43.3061 -2657.9758 -196.4279 0.0000 0.0000 1225.2603 -191.6864 334.1892 -185.4785 -177.4287 334.1892 ENERGY: 793 400.2799 658.5762 367.9538 44.5917 -2654.3596 -199.0335 0.0000 0.0000 1193.7401 -188.2514 325.5921 -180.9006 -177.6395 325.5921 ENERGY: 794 462.2771 669.3264 370.7720 46.6014 -2650.4098 -200.4922 0.0000 0.0000 1119.2290 -182.6961 305.2692 -173.5072 -177.3427 305.2692 ENERGY: 795 466.4543 699.4835 374.2097 49.1332 -2646.2974 -200.4022 0.0000 0.0000 1075.0716 -182.3473 293.2253 -173.0549 -177.0392 293.2253 ENERGY: 796 411.2892 746.2738 377.9777 51.8918 -2642.1595 -198.6379 0.0000 0.0000 1065.6946 -187.6704 290.6677 -180.1640 -177.2016 290.6677 ENERGY: 797 380.5719 804.4096 381.6972 54.5249 -2638.3718 -195.3758 0.0000 0.0000 1021.2539 -191.2901 278.5465 -185.0096 -177.6352 278.5465 ENERGY: 798 437.3625 864.3520 384.9291 56.6701 -2635.3058 -191.2919 0.0000 0.0000 895.9554 -187.3285 244.3714 -179.7525 -177.6974 244.3714 ENERGY: 799 538.0005 912.4230 387.2155 58.0068 -2632.9587 -187.5883 0.0000 0.0000 745.6460 -179.2552 203.3746 -169.0026 -177.1128 203.3746 Info: Initial time: 1 CPUs 0.0180321 s/step 0.208705 days/ns 8148 kB memory TIMING: 800 CPU: 1.81472, 0.0179573/step Wall: 2.24191, 0.0213296/step, 0.00296245 hours remaining, 8148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 800 578.2998 935.2034 388.1768 58.3047 -2631.0624 -185.5989 0.0000 0.0000 680.7065 -175.9701 185.6624 -164.6192 -176.3412 185.6624 WRITING EXTENDED SYSTEM TO RESTART 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: 801 517.2691 925.9716 387.6296 57.4610 -2629.6026 -186.1888 0.0000 0.0000 746.5272 -180.9331 203.6149 -171.2272 -176.0479 203.6149 ENERGY: 802 424.3765 888.2119 385.6555 55.5171 -2629.0352 -189.3423 0.0000 0.0000 876.5348 -188.0818 239.0745 -180.7623 -176.3328 239.0745 ENERGY: 803 393.1221 833.3909 382.5671 52.6538 -2629.8606 -194.1989 0.0000 0.0000 972.7859 -189.5398 265.3269 -182.7290 -176.6685 265.3269 ENERGY: 804 431.3688 775.2117 378.8122 49.1632 -2632.0464 -199.5884 0.0000 0.0000 1011.9164 -185.1625 275.9997 -176.9199 -176.6076 275.9997 ENERGY: 805 463.3960 725.0338 374.8793 45.4064 -2634.9791 -204.5891 0.0000 0.0000 1048.8957 -181.9570 286.0858 -172.6523 -176.3425 286.0858 ENERGY: 806 433.2531 690.6290 371.2160 41.7653 -2637.9412 -208.6109 0.0000 0.0000 1125.0305 -184.6582 306.8515 -176.2346 -176.3900 306.8515 ENERGY: 807 374.1534 676.4908 368.1734 38.5938 -2640.5263 -211.2394 0.0000 0.0000 1204.4578 -189.8965 328.5153 -183.1974 -176.8760 328.5153 ENERGY: 808 361.0475 683.0285 365.9887 36.1724 -2642.5575 -212.3064 0.0000 0.0000 1217.6301 -190.9966 332.1080 -184.6647 -177.3617 332.1080 ENERGY: 809 415.0984 704.8849 364.7945 34.6736 -2643.7888 -212.1009 0.0000 0.0000 1149.9340 -186.5044 313.6440 -178.6955 -177.3875 313.6440 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 810 481.2068 731.4636 364.6153 34.1481 -2643.9270 -211.3046 0.0000 0.0000 1062.2798 -181.5180 289.7363 -172.0664 -177.0002 289.7363 ENERGY: 811 497.5687 751.3352 365.3330 34.5337 -2642.9585 -210.6560 0.0000 0.0000 1023.8160 -181.0279 279.2453 -171.4157 -176.6436 279.2453 ENERGY: 812 463.3364 757.9669 366.6825 35.6793 -2641.2658 -210.6383 0.0000 0.0000 1043.8911 -184.3480 284.7208 -175.8323 -176.6215 284.7208 ENERGY: 813 426.8343 752.2936 368.3296 37.3766 -2639.2946 -211.3837 0.0000 0.0000 1078.7817 -187.0626 294.2372 -179.4419 -176.8257 294.2372 ENERGY: 814 423.4130 740.2903 369.9650 39.3920 -2637.1898 -212.7636 0.0000 0.0000 1090.1377 -186.7553 297.3345 -179.0257 -176.9814 297.3345 ENERGY: 815 443.9122 728.0629 371.3484 41.4938 -2634.8872 -214.5024 0.0000 0.0000 1079.5912 -184.9812 294.4580 -176.6513 -176.9856 294.4580 ENERGY: 816 459.5496 718.7342 372.3202 43.4715 -2632.4906 -216.2476 0.0000 0.0000 1070.4412 -184.2215 291.9623 -175.6252 -176.9377 291.9623 ENERGY: 817 457.8915 712.9659 372.7936 45.1545 -2630.3173 -217.6115 0.0000 0.0000 1074.2426 -184.8807 292.9992 -176.4920 -176.9440 292.9992 ENERGY: 818 447.6220 711.1222 372.7266 46.4268 -2628.5008 -218.2895 0.0000 0.0000 1083.1154 -185.7771 295.4192 -177.6851 -176.9965 295.4192 ENERGY: 819 441.3300 713.9421 372.0881 47.2366 -2626.7989 -218.2506 0.0000 0.0000 1084.3254 -186.1273 295.7492 -178.1634 -177.0371 295.7492 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 820 445.2267 721.0289 370.8549 47.5930 -2625.0087 -217.7414 0.0000 0.0000 1072.1674 -185.8791 292.4331 -177.8560 -177.0224 292.4331 ENERGY: 821 459.0345 729.4982 369.0269 47.5571 -2623.5147 -217.0802 0.0000 0.0000 1050.5326 -184.9458 286.5323 -176.6397 -176.9192 286.5323 ENERGY: 822 473.5738 735.0932 366.6423 47.2305 -2623.2103 -216.5564 0.0000 0.0000 1033.7044 -183.5225 281.9424 -174.7626 -176.7264 281.9424 ENERGY: 823 471.2014 735.0681 363.7853 46.7465 -2624.7400 -216.5142 0.0000 0.0000 1041.5525 -182.9004 284.0830 -173.9338 -176.5498 284.0830 ENERGY: 824 442.6285 730.1109 360.6050 46.2546 -2627.8627 -217.3178 0.0000 0.0000 1081.1623 -184.4192 294.8865 -175.9394 -176.5667 294.8865 ENERGY: 825 406.4557 723.5926 357.3239 45.8964 -2631.5954 -219.1098 0.0000 0.0000 1130.2419 -187.1947 308.2730 -179.6161 -176.8247 308.2730 ENERGY: 826 398.4435 719.0104 354.2245 45.7783 -2634.9195 -221.6706 0.0000 0.0000 1150.8742 -188.2591 313.9004 -181.0257 -177.1141 313.9004 ENERGY: 827 430.8350 718.0058 351.5994 45.9483 -2637.2840 -224.6124 0.0000 0.0000 1129.4543 -186.0535 308.0581 -178.0929 -177.1529 308.0581 ENERGY: 828 470.6396 720.3495 349.6803 46.3876 -2638.5394 -227.7094 0.0000 0.0000 1096.2463 -182.9454 299.0007 -173.9607 -176.9198 299.0007 ENERGY: 829 473.1716 725.2628 348.5850 47.0232 -2638.7120 -230.9258 0.0000 0.0000 1092.8572 -182.7380 298.0763 -173.6898 -176.7020 298.0763 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 830 436.3472 732.3633 348.3003 47.7609 -2638.0478 -234.2722 0.0000 0.0000 1121.7470 -185.8013 305.9560 -177.7802 -176.7525 305.9560 ENERGY: 831 406.2229 741.2532 348.7114 48.5257 -2637.1376 -237.7783 0.0000 0.0000 1141.9291 -188.2735 311.4606 -181.0944 -176.9737 311.4606 ENERGY: 832 421.0841 750.5750 349.6591 49.2852 -2636.7199 -241.3812 0.0000 0.0000 1120.7011 -186.7966 305.6707 -179.1543 -177.0281 305.6707 ENERGY: 833 461.9611 758.0990 351.0054 50.0400 -2637.1508 -244.9328 0.0000 0.0000 1078.0017 -182.9764 294.0244 -174.0822 -176.7836 294.0244 ENERGY: 834 474.6141 762.1068 352.6677 50.7865 -2638.0274 -248.3667 0.0000 0.0000 1064.5878 -181.6313 290.3658 -172.2803 -176.5255 290.3658 ENERGY: 835 438.5669 762.6835 354.5874 51.4804 -2638.4100 -251.6169 0.0000 0.0000 1098.0191 -184.6895 299.4842 -176.3203 -176.6187 299.4842 ENERGY: 836 395.7188 761.5373 356.6744 52.0280 -2637.4619 -254.4272 0.0000 0.0000 1137.4036 -188.5269 310.2263 -181.3962 -177.0315 310.2263 ENERGY: 837 399.8319 760.2404 358.8040 52.3170 -2634.8928 -256.5081 0.0000 0.0000 1131.8391 -188.3685 308.7086 -181.1693 -177.3340 308.7086 ENERGY: 838 449.1425 758.3919 360.8721 52.2692 -2630.9455 -257.9093 0.0000 0.0000 1083.8910 -184.2880 295.6308 -175.7423 -177.1965 295.6308 ENERGY: 839 486.9967 753.8386 362.8351 51.8864 -2626.2757 -258.9193 0.0000 0.0000 1048.4852 -181.1530 285.9738 -171.5887 -176.7717 285.9738 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 840 469.9457 745.1822 364.7059 51.2613 -2621.9100 -259.6287 0.0000 0.0000 1067.8175 -182.6261 291.2467 -173.5782 -176.5009 291.2467 ENERGY: 841 418.9158 734.0768 366.5323 50.5482 -2619.0386 -259.8278 0.0000 0.0000 1121.9604 -186.8330 306.0142 -179.2070 -176.6148 306.0142 ENERGY: 842 392.1226 724.7488 368.3643 49.9081 -2618.5435 -259.1348 0.0000 0.0000 1153.6980 -188.8366 314.6706 -181.8918 -176.9071 314.6706 ENERGY: 843 415.4541 721.0166 370.2199 49.4525 -2620.4994 -257.2825 0.0000 0.0000 1135.0307 -186.6080 309.5791 -178.9232 -177.0249 309.5791 ENERGY: 844 455.1649 723.6992 372.0601 49.2039 -2624.0407 -254.4764 0.0000 0.0000 1095.2091 -183.1799 298.7178 -174.3384 -176.8966 298.7178 ENERGY: 845 462.2493 730.7838 373.7849 49.0818 -2627.8248 -251.3802 0.0000 0.0000 1080.6273 -182.6779 294.7406 -173.6398 -176.7751 294.7406 ENERGY: 846 430.9898 739.7929 375.2511 48.9192 -2630.7354 -248.6902 0.0000 0.0000 1099.0719 -185.4008 299.7713 -177.2410 -176.8867 299.7713 ENERGY: 847 402.0798 749.5826 376.3067 48.5067 -2632.2782 -246.7571 0.0000 0.0000 1114.7567 -187.8028 304.0494 -180.4326 -177.1396 304.0494 ENERGY: 848 411.6240 759.5972 376.8332 47.6570 -2632.6058 -245.5492 0.0000 0.0000 1095.4980 -186.9455 298.7966 -179.3004 -177.2441 298.7966 ENERGY: 849 449.7078 767.8309 376.7775 46.2718 -2632.3925 -244.8103 0.0000 0.0000 1052.8065 -183.8083 287.1525 -175.1385 -177.0532 287.1525 Info: Initial time: 1 CPUs 0.0183509 s/step 0.212394 days/ns 8248 kB memory TIMING: 850 CPU: 2.70759, 0.0178573/step Wall: 3.32506, 0.021663/step, 0.00270787 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 850 474.4484 770.6863 376.1674 44.3878 -2632.5741 -244.3588 0.0000 0.0000 1029.3727 -181.8703 280.7609 -172.5733 -176.7203 280.7609 ENERGY: 851 460.1858 765.7139 375.1101 42.1793 -2633.9780 -244.2154 0.0000 0.0000 1051.8989 -183.1054 286.9049 -174.2324 -176.5302 286.9049 ENERGY: 852 423.5360 754.3523 373.7791 39.9123 -2636.9317 -244.2950 0.0000 0.0000 1103.6303 -186.0166 301.0146 -178.1232 -176.6042 301.0146 ENERGY: 853 401.8363 741.4220 372.3901 37.8718 -2640.9555 -244.2888 0.0000 0.0000 1144.1174 -187.6066 312.0575 -180.2490 -176.8156 312.0575 ENERGY: 854 412.7275 731.7011 371.1454 36.2944 -2644.8013 -244.0511 0.0000 0.0000 1150.3185 -186.6655 313.7488 -178.9863 -176.9731 313.7488 ENERGY: 855 439.5376 726.9567 370.1690 35.3323 -2647.0102 -243.9091 0.0000 0.0000 1134.2338 -184.6899 309.3617 -176.3252 -177.0085 309.3617 ENERGY: 856 453.4845 726.1195 369.4831 35.0482 -2646.6527 -244.5120 0.0000 0.0000 1123.0831 -183.9463 306.3204 -175.2968 -177.0055 306.3204 ENERGY: 857 444.6874 727.7646 369.0412 35.4308 -2643.7257 -246.1853 0.0000 0.0000 1127.9276 -185.0593 307.6417 -176.7519 -177.0709 307.6417 ENERGY: 858 429.7039 731.6792 368.7862 36.4184 -2639.0385 -248.5056 0.0000 0.0000 1134.4128 -186.5437 309.4106 -178.7268 -177.1864 309.4106 ENERGY: 859 430.9862 737.7710 368.6962 37.9232 -2633.8738 -250.7266 0.0000 0.0000 1122.6654 -186.5585 306.2065 -178.7693 -177.2214 306.2065 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 860 451.7297 744.0550 368.8037 39.8482 -2629.6297 -252.3265 0.0000 0.0000 1092.6406 -184.8790 298.0172 -176.5675 -177.0751 298.0172 ENERGY: 861 471.9987 746.7373 369.1865 42.0962 -2627.3818 -253.1403 0.0000 0.0000 1067.3610 -183.1424 291.1222 -174.2836 -176.8117 291.1222 ENERGY: 862 469.6261 742.9239 369.9315 44.5722 -2627.4551 -253.2024 0.0000 0.0000 1070.4223 -183.1815 291.9572 -174.3431 -176.6367 291.9572 ENERGY: 863 444.2515 733.3273 371.0701 47.1777 -2629.2817 -252.5393 0.0000 0.0000 1100.9017 -185.0927 300.2704 -176.8703 -176.7106 300.2704 ENERGY: 864 419.1105 722.1342 372.5403 49.7907 -2631.7118 -251.1758 0.0000 0.0000 1132.2607 -187.0513 308.8236 -179.4463 -176.9814 308.8236 ENERGY: 865 417.7785 714.0132 374.2031 52.2430 -2633.6700 -249.2676 0.0000 0.0000 1137.5462 -187.1537 310.2652 -179.5536 -177.2242 310.2652 ENERGY: 866 439.6747 711.1084 375.8819 54.3188 -2634.7274 -247.1237 0.0000 0.0000 1115.4651 -185.4023 304.2426 -177.2077 -177.2532 304.2426 ENERGY: 867 460.5752 712.6565 377.3845 55.7903 -2635.1878 -245.1032 0.0000 0.0000 1090.1668 -183.7177 297.3425 -174.9682 -177.0918 297.3425 ENERGY: 868 458.5809 716.8911 378.5185 56.4795 -2635.7615 -243.4089 0.0000 0.0000 1084.8280 -183.8723 295.8863 -175.1907 -176.9272 295.8863 ENERGY: 869 438.0444 722.6869 379.1229 56.3180 -2637.1720 -242.0082 0.0000 0.0000 1097.4777 -185.5302 299.3365 -177.4216 -176.9008 299.3365 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 870 424.7244 729.2297 379.1023 55.3740 -2639.8781 -240.8491 0.0000 0.0000 1105.6864 -186.6104 301.5755 -178.8831 -176.9650 301.5755 ENERGY: 871 436.2729 734.7080 378.4471 53.8344 -2643.9288 -239.9751 0.0000 0.0000 1094.9975 -185.6440 298.6601 -177.6142 -176.9503 298.6601 ENERGY: 872 460.5321 736.3077 377.2393 51.9526 -2648.8936 -239.4113 0.0000 0.0000 1078.7031 -183.5702 294.2158 -174.8624 -176.7826 294.2158 ENERGY: 873 467.6789 732.1285 375.6460 49.9856 -2653.8916 -239.0950 0.0000 0.0000 1084.6998 -182.8477 295.8514 -173.8973 -176.6072 295.8514 ENERGY: 874 444.8941 723.0581 373.8839 48.1477 -2657.8602 -238.8805 0.0000 0.0000 1122.1204 -184.6365 306.0578 -176.2597 -176.6491 306.0578 ENERGY: 875 413.9700 712.4389 372.1574 46.5961 -2660.0207 -238.5410 0.0000 0.0000 1166.1796 -187.2196 318.0750 -179.6710 -176.9305 318.0750 ENERGY: 876 408.6659 703.8417 370.6206 45.4390 -2660.2551 -237.9051 0.0000 0.0000 1181.7978 -187.7952 322.3348 -180.4170 -177.2088 322.3348 ENERGY: 877 435.8987 699.1034 369.3731 44.7479 -2659.1273 -237.0513 0.0000 0.0000 1161.2997 -185.7558 316.7440 -177.6978 -177.2391 316.7440 ENERGY: 878 466.7491 698.1834 368.4728 44.5616 -2657.5661 -236.2240 0.0000 0.0000 1132.3408 -183.4824 308.8454 -174.6825 -177.0345 308.8454 ENERGY: 879 469.5388 700.4434 367.9378 44.8816 -2656.4523 -235.5839 0.0000 0.0000 1125.6513 -183.5833 307.0209 -174.8365 -176.8423 307.0209 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 880 446.7230 705.6359 367.7553 45.6679 -2656.3081 -235.1682 0.0000 0.0000 1139.8733 -185.8209 310.8999 -177.8329 -176.8681 310.8999 ENERGY: 881 431.4843 713.5227 367.8877 46.8388 -2657.1180 -234.9329 0.0000 0.0000 1144.9436 -187.3739 312.2828 -179.9063 -177.0503 312.2828 ENERGY: 882 447.2905 722.7318 368.2902 48.2739 -2658.3160 -234.7268 0.0000 0.0000 1120.2532 -186.2032 305.5485 -178.3410 -177.1430 305.5485 ENERGY: 883 478.7033 730.4226 368.9350 49.8221 -2659.0566 -234.3492 0.0000 0.0000 1081.9474 -183.5753 295.1006 -174.8275 -177.0258 295.1006 ENERGY: 884 489.3308 733.6423 369.8201 51.3193 -2658.7186 -233.6612 0.0000 0.0000 1065.6530 -182.6143 290.6564 -173.5283 -176.8571 290.6564 ENERGY: 885 465.8504 731.4520 370.9534 52.6173 -2657.3161 -232.5220 0.0000 0.0000 1084.4521 -184.5130 295.7838 -176.0342 -176.8778 295.7838 ENERGY: 886 434.4627 725.7835 372.3394 53.6143 -2655.4696 -230.7076 0.0000 0.0000 1112.9381 -187.0392 303.5534 -179.3777 -177.1038 303.5534 ENERGY: 887 429.4958 720.0082 373.9670 54.2720 -2653.9750 -228.1514 0.0000 0.0000 1117.1275 -187.2558 304.6960 -179.6534 -177.3000 304.6960 ENERGY: 888 452.6750 716.5284 375.8003 54.6104 -2653.3809 -225.2026 0.0000 0.0000 1093.9058 -185.0636 298.3623 -176.7329 -177.2580 298.3623 ENERGY: 889 472.4590 715.6451 377.7793 54.6864 -2653.8554 -222.4939 0.0000 0.0000 1072.5762 -183.2033 292.5447 -174.2633 -177.0401 292.5447 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 890 462.9662 716.3943 379.8252 54.5684 -2655.2613 -220.5631 0.0000 0.0000 1078.2178 -183.8526 294.0834 -175.1359 -176.9022 294.0834 ENERGY: 891 434.3197 717.9982 381.8463 54.3153 -2657.2484 -219.6192 0.0000 0.0000 1102.3000 -186.0880 300.6518 -178.1118 -176.9908 300.6518 ENERGY: 892 418.9018 720.2892 383.7515 53.9626 -2659.2950 -219.5991 0.0000 0.0000 1114.7990 -187.1900 304.0609 -179.5694 -177.1847 304.0609 ENERGY: 893 432.6241 722.8904 385.4526 53.5201 -2660.7968 -220.3687 0.0000 0.0000 1100.7211 -185.9572 300.2212 -177.9157 -177.2586 300.2212 ENERGY: 894 458.2863 724.4464 386.8381 52.9787 -2661.2684 -221.8415 0.0000 0.0000 1076.5897 -183.9708 293.6393 -175.2613 -177.1501 293.6393 ENERGY: 895 467.9441 723.3452 387.7828 52.3224 -2660.5783 -223.8206 0.0000 0.0000 1069.4921 -183.5122 291.7035 -174.6480 -176.9990 291.7035 ENERGY: 896 454.5431 719.5731 388.2029 51.5450 -2659.0560 -225.8284 0.0000 0.0000 1086.0981 -184.9222 296.2327 -176.5313 -176.9604 296.2327 ENERGY: 897 436.6558 715.4103 388.0907 50.6641 -2657.3797 -227.3329 0.0000 0.0000 1107.4129 -186.4788 302.0464 -178.6156 -177.0389 302.0464 ENERGY: 898 435.1610 713.7070 387.5224 49.7240 -2656.3506 -228.1422 0.0000 0.0000 1111.8418 -186.5367 303.2543 -178.7056 -177.1074 303.2543 ENERGY: 899 451.0343 715.4424 386.6200 48.7834 -2656.6400 -228.4457 0.0000 0.0000 1097.9546 -185.2511 299.4666 -177.0008 -177.0745 299.4666 Info: Benchmark time: 1 CPUs 0.0180114 s/step 0.208465 days/ns 8248 kB memory TIMING: 900 CPU: 3.59645, 0.0177773/step Wall: 4.39086, 0.021316/step, 0.00236844 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 900 467.2037 719.1408 385.4999 47.8951 -2658.4715 -228.4665 0.0000 0.0000 1083.0745 -184.1240 295.4081 -175.4949 -176.9843 295.4081 WRITING EXTENDED SYSTEM TO RESTART 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: 901 468.4492 722.5550 384.2429 47.0926 -2661.3441 -228.2332 0.0000 0.0000 1082.9662 -184.2712 295.3785 -175.6722 -176.9558 295.3785 ENERGY: 902 456.2662 724.7427 382.8904 46.3900 -2664.0895 -227.7330 0.0000 0.0000 1096.1363 -185.3969 298.9707 -177.1448 -177.0472 298.9707 ENERGY: 903 445.0709 726.5497 381.4591 45.7920 -2665.3728 -227.1971 0.0000 0.0000 1107.3907 -186.3075 302.0403 -178.3337 -177.1986 302.0403 ENERGY: 904 446.6075 729.2137 379.9687 45.3071 -2664.3552 -227.0926 0.0000 0.0000 1104.1909 -186.1599 301.1676 -178.1224 -177.2970 301.1676 ENERGY: 905 458.7595 732.7099 378.4695 44.9582 -2661.1045 -227.6004 0.0000 0.0000 1088.6575 -185.1503 296.9308 -176.7774 -177.2613 296.9308 ENERGY: 906 468.1723 735.6632 377.0461 44.7840 -2656.5407 -228.3353 0.0000 0.0000 1074.9792 -184.2312 293.2001 -175.5728 -177.0971 293.2001 ENERGY: 907 463.4512 736.7514 375.7983 44.8262 -2652.0086 -228.9030 0.0000 0.0000 1075.7987 -184.2858 293.4236 -175.6831 -176.9032 293.4236 ENERGY: 908 447.0024 735.9178 374.7987 45.1098 -2648.7785 -229.1791 0.0000 0.0000 1089.8392 -185.2897 297.2531 -177.0640 -176.7943 297.2531 ENERGY: 909 433.8315 734.1516 374.0716 45.6287 -2647.6861 -228.9035 0.0000 0.0000 1102.7175 -186.1887 300.7657 -178.2956 -176.7954 300.7657 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 910 436.6678 732.1860 373.5958 46.3454 -2648.8883 -227.6972 0.0000 0.0000 1101.8669 -185.9235 300.5337 -177.9518 -176.8405 300.5337 ENERGY: 911 451.4596 729.5199 373.3158 47.2069 -2651.6909 -225.5505 0.0000 0.0000 1091.0724 -184.6666 297.5895 -176.2591 -176.8513 297.5895 ENERGY: 912 459.8000 724.8974 373.1402 48.1648 -2654.6746 -222.9051 0.0000 0.0000 1087.7725 -183.8047 296.6895 -175.0800 -176.8245 296.6895 ENERGY: 913 448.4765 717.8227 372.9354 49.1861 -2656.2523 -220.3919 0.0000 0.0000 1103.7573 -184.4661 301.0493 -175.9370 -176.8392 301.0493 ENERGY: 914 425.7948 709.4783 372.5313 50.2452 -2655.4213 -218.6063 0.0000 0.0000 1129.8815 -186.0964 308.1747 -178.1019 -176.9428 308.1747 ENERGY: 915 414.1087 702.1812 371.7583 51.3003 -2652.2237 -217.9402 0.0000 0.0000 1143.9221 -186.8932 312.0042 -179.1735 -177.0563 312.0042 ENERGY: 916 424.2668 698.0171 370.5163 52.2741 -2647.6427 -218.3829 0.0000 0.0000 1135.0715 -185.8798 309.5902 -177.8443 -177.0438 309.5902 ENERGY: 917 441.7595 697.8662 368.8318 53.0591 -2643.1341 -219.4863 0.0000 0.0000 1116.9004 -184.2033 304.6341 -175.6362 -176.8791 304.6341 ENERGY: 918 443.2829 701.5496 366.8566 53.5459 -2640.1482 -220.6510 0.0000 0.0000 1111.6765 -183.8878 303.2092 -175.2406 -176.7064 303.2092 ENERGY: 919 425.4876 708.6397 364.8266 53.6586 -2639.7690 -221.4694 0.0000 0.0000 1123.2817 -185.3442 306.3746 -177.1979 -176.6935 306.3746 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 920 410.4011 718.6795 362.9912 53.3771 -2642.3724 -221.8689 0.0000 0.0000 1132.0450 -186.7473 308.7647 -179.0693 -176.8403 308.7647 ENERGY: 921 419.1380 730.3964 361.5260 52.7344 -2647.3671 -222.0504 0.0000 0.0000 1119.3716 -186.2511 305.3081 -178.3907 -176.9849 305.3081 ENERGY: 922 445.3920 741.1473 360.4884 51.7977 -2653.2970 -222.2623 0.0000 0.0000 1092.3979 -184.3359 297.9510 -175.8060 -176.9987 297.9510 ENERGY: 923 462.0795 747.8173 359.8391 50.6454 -2658.4405 -222.5866 0.0000 0.0000 1077.3623 -183.2834 293.8501 -174.3681 -176.9317 293.8501 ENERGY: 924 453.9198 748.6325 359.4965 49.3586 -2661.6273 -222.9972 0.0000 0.0000 1088.8486 -184.3686 296.9829 -175.7908 -176.9283 296.9829 ENERGY: 925 435.6953 744.3673 359.3783 48.0291 -2662.7369 -223.5608 0.0000 0.0000 1112.5642 -186.2634 303.4514 -178.3157 -177.0195 303.4514 ENERGY: 926 433.1490 737.9973 359.4277 46.7697 -2662.5792 -224.4574 0.0000 0.0000 1123.0154 -186.6775 306.3019 -178.8949 -177.0604 306.3019 ENERGY: 927 450.5776 732.9943 359.6224 45.7130 -2662.3243 -225.8766 0.0000 0.0000 1114.0691 -185.2243 303.8618 -177.0073 -176.9167 303.8618 ENERGY: 928 466.2352 731.4827 359.9652 44.9991 -2662.9413 -227.8686 0.0000 0.0000 1104.2586 -183.8692 301.1860 -175.2533 -176.6640 301.1860 ENERGY: 929 460.9686 733.6126 360.4588 44.7571 -2664.9402 -230.1982 0.0000 0.0000 1110.9828 -184.3585 303.0200 -175.9408 -176.5200 303.0200 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 930 442.8430 738.2890 361.0584 45.0850 -2668.2656 -232.4472 0.0000 0.0000 1127.4170 -186.0204 307.5025 -178.1628 -176.6056 307.5025 ENERGY: 931 436.5862 744.0643 361.6551 46.0272 -2672.2119 -234.2154 0.0000 0.0000 1131.3704 -186.7240 308.5807 -179.0808 -176.8170 308.5807 ENERGY: 932 452.5837 749.2999 362.0769 47.5509 -2675.5467 -235.1921 0.0000 0.0000 1113.6175 -185.6098 303.7387 -177.5608 -176.9601 303.7387 ENERGY: 933 474.9760 752.0265 362.1224 49.5294 -2677.0199 -235.2034 0.0000 0.0000 1089.5261 -184.0429 297.1677 -175.4378 -176.9600 297.1677 ENERGY: 934 481.7286 750.4477 361.6351 51.7457 -2675.9593 -234.3003 0.0000 0.0000 1080.9410 -183.7615 294.8261 -175.0437 -176.8935 294.8261 ENERGY: 935 469.4210 744.0956 360.5653 53.9232 -2672.4638 -232.8635 0.0000 0.0000 1092.5015 -184.8207 297.9793 -176.4588 -176.8582 297.9793 ENERGY: 936 453.4159 734.5599 358.9763 55.7823 -2667.1959 -231.4993 0.0000 0.0000 1110.1232 -185.8377 302.7856 -177.8338 -176.8659 302.7856 ENERGY: 937 447.4877 724.9617 357.0134 57.1023 -2661.1577 -230.5897 0.0000 0.0000 1119.3653 -185.8171 305.3064 -177.8300 -176.8596 305.3064 ENERGY: 938 450.0176 718.3556 354.8713 57.7615 -2655.5701 -230.0344 0.0000 0.0000 1119.4627 -185.1358 305.3329 -176.9419 -176.8080 305.3329 ENERGY: 939 450.6461 716.1183 352.7601 57.7411 -2651.6200 -229.4559 0.0000 0.0000 1119.0458 -184.7646 305.2192 -176.4578 -176.7553 305.2192 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 940 444.4429 717.7077 350.8713 57.1026 -2649.9553 -228.4627 0.0000 0.0000 1123.2554 -185.0381 306.3674 -176.8226 -176.7593 306.3674 ENERGY: 941 435.7662 721.9011 349.3437 55.9589 -2650.2502 -226.8771 0.0000 0.0000 1128.6265 -185.5309 307.8323 -177.4714 -176.8270 307.8323 ENERGY: 942 431.6725 727.7929 348.2375 54.4556 -2651.3155 -224.9437 0.0000 0.0000 1128.3198 -185.7809 307.7487 -177.7916 -176.9240 307.7487 ENERGY: 943 435.9634 734.4018 347.5272 52.7694 -2651.7697 -223.2838 0.0000 0.0000 1118.7410 -185.6507 305.1361 -177.6027 -177.0096 305.1361 ENERGY: 944 447.7839 739.9475 347.1260 51.1147 -2650.7332 -222.5398 0.0000 0.0000 1102.1631 -185.1379 300.6145 -176.9076 -177.0351 300.6145 ENERGY: 945 461.1153 742.2787 346.9556 49.7363 -2648.1181 -223.0095 0.0000 0.0000 1086.6426 -184.3992 296.3813 -175.9249 -176.9595 296.3813 ENERGY: 946 466.0652 740.3103 347.0151 48.8691 -2644.5229 -224.5690 0.0000 0.0000 1082.8366 -183.9956 295.3432 -175.4085 -176.8015 295.3432 ENERGY: 947 456.4561 735.0998 347.3957 48.6763 -2640.9640 -226.8643 0.0000 0.0000 1095.6687 -184.5317 298.8431 -176.1591 -176.6608 298.8431 ENERGY: 948 438.7198 729.4553 348.2209 49.2014 -2638.5320 -229.4710 0.0000 0.0000 1116.6774 -185.7283 304.5732 -177.7881 -176.6365 304.5732 ENERGY: 949 428.4938 726.2080 349.5743 50.3657 -2637.9922 -231.9086 0.0000 0.0000 1128.9235 -186.3354 307.9134 -178.6152 -176.7109 307.9134 Info: Benchmark time: 1 CPUs 0.0184787 s/step 0.213874 days/ns 8248 kB memory TIMING: 950 CPU: 4.47432, 0.0175573/step Wall: 5.31501, 0.018483/step, 0.00179695 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 950 433.3986 726.5509 351.4401 52.0077 -2639.4099 -233.6968 0.0000 0.0000 1124.1258 -185.5836 306.6048 -177.6091 -176.7774 306.6048 ENERGY: 951 442.2201 729.8775 353.6879 53.9279 -2642.0479 -234.4820 0.0000 0.0000 1112.3998 -184.4168 303.4065 -176.0304 -176.7950 303.4065 ENERGY: 952 438.1541 734.9555 356.0924 55.9140 -2644.7092 -234.1141 0.0000 0.0000 1109.2275 -184.4798 302.5413 -176.0809 -176.8449 302.5413 ENERGY: 953 422.3507 740.9153 358.3919 57.7416 -2646.3618 -232.6831 0.0000 0.0000 1113.7772 -185.8682 303.7822 -177.9013 -176.9974 303.7822 ENERGY: 954 415.7009 747.0534 360.3734 59.1703 -2646.5891 -230.5017 0.0000 0.0000 1108.0522 -186.7406 302.2207 -179.0475 -177.1732 302.2207 ENERGY: 955 432.6483 752.0204 361.9237 59.9591 -2645.6040 -227.9521 0.0000 0.0000 1081.3694 -185.6353 294.9430 -177.5721 -177.2030 294.9430 ENERGY: 956 459.7362 753.7474 363.0234 59.9079 -2643.9822 -225.3325 0.0000 0.0000 1049.3405 -183.5593 286.2071 -174.8152 -177.0226 286.2071 ENERGY: 957 469.1803 750.6612 363.7010 58.9088 -2642.4173 -222.9258 0.0000 0.0000 1039.9407 -182.9511 283.6433 -174.0250 -176.7770 283.6433 ENERGY: 958 453.0155 743.1402 363.9913 56.9824 -2641.6143 -221.0980 0.0000 0.0000 1060.9768 -184.6061 289.3809 -176.2560 -176.6759 289.3809 ENERGY: 959 434.0441 733.6675 363.9174 54.2811 -2642.1910 -220.1047 0.0000 0.0000 1089.8575 -186.5280 297.2581 -178.8389 -176.7539 297.2581 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 960 437.3436 725.4945 363.4992 51.0559 -2644.4316 -219.8188 0.0000 0.0000 1100.4575 -186.3996 300.1493 -178.6796 -176.8409 300.1493 ENERGY: 961 457.9495 721.0350 362.7618 47.6041 -2648.0327 -219.8148 0.0000 0.0000 1093.8998 -184.5973 298.3607 -176.2762 -176.8062 298.3607 ENERGY: 962 467.5383 721.0991 361.7322 44.2177 -2652.1873 -219.7053 0.0000 0.0000 1093.6169 -183.6882 298.2835 -175.0476 -176.7430 298.2835 ENERGY: 963 452.0790 725.1177 360.4353 41.1487 -2656.0111 -219.3814 0.0000 0.0000 1111.6626 -184.9491 303.2054 -176.7005 -176.8198 303.2054 ENERGY: 964 430.2110 731.8671 358.9088 38.5913 -2658.9613 -219.1249 0.0000 0.0000 1131.8680 -186.6400 308.7165 -178.9328 -177.0143 308.7165 ENERGY: 965 427.6990 740.0930 357.2196 36.6713 -2660.9818 -219.4808 0.0000 0.0000 1132.3453 -186.4344 308.8466 -178.6585 -177.1176 308.8466 ENERGY: 966 443.0978 748.7970 355.4772 35.4405 -2662.3953 -220.8141 0.0000 0.0000 1115.7787 -184.6182 304.3281 -176.2575 -177.0057 304.3281 ENERGY: 967 451.1958 757.3386 353.8340 34.8837 -2663.6727 -223.0245 0.0000 0.0000 1105.7966 -183.6485 301.6055 -174.9889 -176.8114 301.6055 ENERGY: 968 438.2640 765.3991 352.4581 34.9436 -2665.2089 -225.6654 0.0000 0.0000 1115.0724 -184.7373 304.1355 -176.4521 -176.7564 304.1355 ENERGY: 969 419.7472 772.7870 351.4807 35.5494 -2667.0943 -228.2064 0.0000 0.0000 1129.4684 -186.2680 308.0620 -178.4893 -176.8755 308.0620 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 970 417.1567 779.2849 350.9785 36.6286 -2668.8944 -230.2125 0.0000 0.0000 1128.8717 -186.1865 307.8992 -178.3674 -177.0059 307.8992 ENERGY: 971 428.6295 784.5726 350.9838 38.0926 -2669.7011 -231.4207 0.0000 0.0000 1114.0107 -184.8326 303.8459 -176.5454 -177.0245 303.8459 ENERGY: 972 434.4503 787.9894 351.4944 39.8146 -2668.6459 -231.7876 0.0000 0.0000 1102.4441 -184.2407 300.6911 -175.7397 -176.9903 300.6911 ENERGY: 973 427.0389 788.3553 352.4610 41.6303 -2665.5714 -231.3899 0.0000 0.0000 1102.3632 -185.1126 300.6691 -176.8907 -177.0166 300.6691 ENERGY: 974 420.7785 784.4027 353.7694 43.3713 -2661.1883 -230.2575 0.0000 0.0000 1103.2067 -185.9173 300.8991 -177.9619 -177.0807 300.8991 ENERGY: 975 428.8865 775.6662 355.2516 44.9152 -2656.5285 -228.4429 0.0000 0.0000 1094.9198 -185.3319 298.6389 -177.1875 -177.0701 298.6389 ENERGY: 976 443.3450 763.0494 356.7295 46.2179 -2652.3319 -226.1498 0.0000 0.0000 1084.8874 -184.2525 295.9025 -175.7539 -176.9722 295.9025 ENERGY: 977 447.4827 748.6804 358.0572 47.3055 -2648.9906 -223.6379 0.0000 0.0000 1086.7381 -184.3647 296.4073 -175.9034 -176.9056 296.4073 ENERGY: 978 440.8840 735.2151 359.1374 48.2324 -2646.8159 -221.1533 0.0000 0.0000 1098.9661 -185.5343 299.7425 -177.4601 -176.9478 299.7425 ENERGY: 979 438.6357 724.8412 359.9248 49.0355 -2646.0645 -218.9847 0.0000 0.0000 1106.6043 -186.0078 301.8258 -178.0867 -177.0323 301.8258 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 980 446.6589 718.4651 360.4142 49.7118 -2646.6455 -217.3098 0.0000 0.0000 1103.6291 -185.0763 301.0143 -176.8334 -177.0517 301.0143 ENERGY: 981 451.2492 715.7026 360.6047 50.2275 -2647.9705 -216.0112 0.0000 0.0000 1102.0053 -184.1924 300.5714 -175.6359 -177.0168 300.5714 ENERGY: 982 439.8624 715.5475 360.4754 50.5419 -2649.2939 -214.9051 0.0000 0.0000 1112.9160 -184.8558 303.5473 -176.4969 -177.0502 303.5473 ENERGY: 983 422.8001 716.8518 360.0151 50.6259 -2650.2944 -213.9680 0.0000 0.0000 1127.7053 -186.2642 307.5811 -178.3557 -177.1858 307.5811 ENERGY: 984 421.6180 718.3627 359.2735 50.4715 -2651.2600 -213.3187 0.0000 0.0000 1128.5525 -186.3005 307.8122 -178.4030 -177.2649 307.8122 ENERGY: 985 438.1661 718.9809 358.3847 50.0989 -2652.7348 -213.1234 0.0000 0.0000 1115.5743 -184.6534 304.2724 -176.2295 -177.1363 304.2724 ENERGY: 986 449.2058 718.4509 357.5487 49.5673 -2655.0766 -213.4729 0.0000 0.0000 1110.2774 -183.4992 302.8276 -174.7263 -176.8854 302.8276 ENERGY: 987 437.3463 717.7502 356.9724 48.9835 -2658.2479 -214.4057 0.0000 0.0000 1127.0319 -184.5693 307.3974 -176.1802 -176.7653 307.3974 ENERGY: 988 416.2443 718.5496 356.7925 48.4895 -2661.8574 -215.8631 0.0000 0.0000 1151.0495 -186.5951 313.9482 -178.8887 -176.8770 313.9482 ENERGY: 989 413.1918 722.0597 357.0336 48.2238 -2665.2883 -217.5876 0.0000 0.0000 1155.4648 -186.9023 315.1525 -179.2893 -177.0530 315.1525 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 990 431.5571 728.1719 357.6276 48.2721 -2667.8271 -219.2252 0.0000 0.0000 1136.3434 -185.0803 309.9371 -176.8415 -177.0914 309.9371 ENERGY: 991 445.4329 735.5032 358.4534 48.6365 -2668.9437 -220.5382 0.0000 0.0000 1117.8561 -183.5997 304.8947 -174.8449 -177.0145 304.8947 ENERGY: 992 434.9906 742.2819 359.3689 49.2391 -2668.6787 -221.4165 0.0000 0.0000 1119.7605 -184.4541 305.4142 -175.9623 -177.0097 305.4142 ENERGY: 993 414.3529 747.3420 360.2326 49.9548 -2667.7223 -221.7752 0.0000 0.0000 1131.1724 -186.4429 308.5268 -178.6011 -177.1458 308.5268 ENERGY: 994 413.6797 750.3499 360.9251 50.6465 -2667.0118 -221.5976 0.0000 0.0000 1126.1795 -186.8287 307.1649 -179.1160 -177.2673 307.1649 ENERGY: 995 439.5323 751.2374 361.3411 51.1898 -2667.1818 -220.9810 0.0000 0.0000 1099.8477 -185.0144 299.9830 -176.7082 -177.2009 299.9830 ENERGY: 996 466.2517 749.7326 361.3921 51.4889 -2668.2568 -220.1496 0.0000 0.0000 1076.2439 -183.2974 293.5450 -174.4343 -176.9844 293.5450 ENERGY: 997 468.8079 745.7713 361.0196 51.4894 -2669.7657 -219.3084 0.0000 0.0000 1078.1672 -183.8188 294.0696 -175.1424 -176.8328 294.0696 ENERGY: 998 453.2365 740.3383 360.2018 51.1883 -2671.1267 -218.3784 0.0000 0.0000 1098.7154 -185.8248 299.6741 -177.8207 -176.8846 299.6741 ENERGY: 999 446.0390 735.5058 358.9549 50.6341 -2671.9163 -217.0597 0.0000 0.0000 1111.0616 -186.7807 303.0415 -179.0836 -177.0548 303.0415 Info: Benchmark time: 1 CPUs 0.0175915 s/step 0.203605 days/ns 8248 kB memory TIMING: 1000 CPU: 5.35019, 0.0175173/step Wall: 6.1948, 0.0175958/step, 0.00146632 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 458.6769 733.3122 357.3344 49.9150 -2671.8239 -215.2572 0.0000 0.0000 1102.1773 -185.6653 300.6183 -177.5733 -177.1524 300.6183 WRITING EXTENDED SYSTEM TO RESTART 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 ENERGY: 1001 474.0786 734.4055 355.4308 49.1339 -2670.5867 -213.2932 0.0000 0.0000 1086.6987 -184.1323 296.3966 -175.5046 -177.1185 296.3966 ENERGY: 1002 470.8039 737.6385 353.3725 48.3831 -2668.2406 -211.4218 0.0000 0.0000 1085.3121 -184.1525 296.0184 -175.5161 -177.0618 296.0184 ENERGY: 1003 450.9098 740.9680 351.3209 47.7282 -2665.3885 -209.4742 0.0000 0.0000 1098.4767 -185.4591 299.6090 -177.2633 -177.0601 299.6090 ENERGY: 1004 435.4665 742.9009 349.4456 47.2105 -2662.9835 -207.3757 0.0000 0.0000 1109.1389 -186.1967 302.5171 -178.2738 -177.0603 302.5171 ENERGY: 1005 436.5884 743.3899 347.8934 46.8577 -2661.7450 -205.4665 0.0000 0.0000 1106.9805 -185.5016 301.9284 -177.3857 -176.9714 301.9284 ENERGY: 1006 444.0979 743.6118 346.7677 46.6918 -2661.6982 -204.2398 0.0000 0.0000 1100.2627 -184.5061 300.0962 -176.0929 -176.8194 300.0962 ENERGY: 1007 442.2862 744.9128 346.1157 46.7228 -2662.2168 -203.9926 0.0000 0.0000 1101.5666 -184.6053 300.4518 -176.2436 -176.7315 300.4518 ENERGY: 1008 431.2874 747.8039 345.9190 46.9351 -2662.4904 -204.6697 0.0000 0.0000 1109.6923 -185.5225 302.6681 -177.4699 -176.7684 302.6681 ENERGY: 1009 424.0379 751.7593 346.1000 47.2757 -2661.9371 -205.9936 0.0000 0.0000 1112.9023 -185.8555 303.5436 -177.9097 -176.8515 303.5436 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1010 425.9906 755.7890 346.5546 47.6588 -2660.2718 -207.7248 0.0000 0.0000 1106.8346 -185.1691 301.8886 -176.9881 -176.8782 301.8886 ENERGY: 1011 428.1280 759.0434 347.1817 47.9852 -2657.4837 -209.6406 0.0000 0.0000 1100.2339 -184.5522 300.0883 -176.1571 -176.8566 300.0883 ENERGY: 1012 422.1825 760.9077 347.9129 48.1753 -2653.9426 -211.3234 0.0000 0.0000 1101.1903 -184.8973 300.3491 -176.6134 -176.8522 300.3491 ENERGY: 1013 413.8503 760.7930 348.7227 48.2017 -2650.4360 -212.2728 0.0000 0.0000 1105.5625 -185.5785 301.5417 -177.5302 -176.8708 301.5417 ENERGY: 1014 413.9670 758.0571 349.6307 48.1042 -2647.8960 -212.1269 0.0000 0.0000 1104.8408 -185.4232 301.3448 -177.3435 -176.8430 301.3448 ENERGY: 1015 421.1679 752.2419 350.6907 47.9770 -2646.9089 -210.7820 0.0000 0.0000 1101.0899 -184.5234 300.3218 -176.1694 -176.7290 300.3218 ENERGY: 1016 422.6795 743.5193 351.9466 47.9321 -2647.4260 -208.4400 0.0000 0.0000 1105.5585 -184.2300 301.5406 -175.8020 -176.6038 301.5406 ENERGY: 1017 413.4919 732.9944 353.3990 48.0559 -2648.9859 -205.4215 0.0000 0.0000 1121.2686 -185.1976 305.8255 -177.1106 -176.5839 305.8255 ENERGY: 1018 405.9759 722.4644 355.0042 48.3845 -2651.1329 -201.9163 0.0000 0.0000 1134.9505 -186.2698 309.5572 -178.5495 -176.6804 309.5572 ENERGY: 1019 413.7166 713.7763 356.7009 48.9053 -2653.5258 -198.0125 0.0000 0.0000 1132.4750 -185.9642 308.8820 -178.1415 -176.7731 308.8820 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1020 430.7384 708.3660 358.4361 49.5753 -2655.7974 -193.9708 0.0000 0.0000 1118.0210 -184.6314 304.9397 -176.3571 -176.7681 304.9397 ENERGY: 1021 437.1127 707.0974 360.1639 50.3371 -2657.6133 -190.3123 0.0000 0.0000 1109.0790 -184.1354 302.5008 -175.6872 -176.7244 302.5008 ENERGY: 1022 426.0547 710.0745 361.8376 51.1246 -2659.0357 -187.3851 0.0000 0.0000 1112.1064 -185.2231 303.3265 -177.1358 -176.7548 303.3265 ENERGY: 1023 414.7293 716.3530 363.4111 51.8621 -2660.7005 -185.0497 0.0000 0.0000 1113.0934 -186.3014 303.5957 -178.5880 -176.8286 303.5957 ENERGY: 1024 421.4696 723.8772 364.8183 52.4673 -2663.4357 -183.1135 0.0000 0.0000 1098.2796 -185.6373 299.5552 -177.7305 -176.8064 299.5552 ENERGY: 1025 440.0115 730.0761 365.9887 52.8611 -2667.6097 -181.8027 0.0000 0.0000 1076.5870 -183.8879 293.6386 -175.4262 -176.6405 293.6386 ENERGY: 1026 447.2868 733.1137 366.8817 52.9855 -2672.7814 -181.6667 0.0000 0.0000 1070.8296 -183.3509 292.0683 -174.7230 -176.4850 292.0683 ENERGY: 1027 435.0675 733.0119 367.5144 52.8210 -2677.9599 -183.0465 0.0000 0.0000 1087.7674 -184.8243 296.6881 -176.6811 -176.5152 296.6881 ENERGY: 1028 421.7055 731.6664 367.9576 52.3930 -2682.2148 -185.7819 0.0000 0.0000 1107.8284 -186.4459 302.1597 -178.8293 -176.6991 302.1597 ENERGY: 1029 427.0422 731.6749 368.3029 51.7653 -2685.0896 -189.4030 0.0000 0.0000 1109.5326 -186.1747 302.6245 -178.4600 -176.8309 302.6245 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1030 444.7165 734.8366 368.6227 51.0270 -2686.6409 -193.3451 0.0000 0.0000 1096.2858 -184.4973 299.0114 -176.2250 -176.7884 299.0114 ENERGY: 1031 450.1544 741.2273 368.9446 50.2787 -2687.2630 -197.1242 0.0000 0.0000 1090.0681 -183.7141 297.3156 -175.1865 -176.6723 297.3156 ENERGY: 1032 433.8188 749.2768 369.2421 49.6134 -2687.4600 -200.5425 0.0000 0.0000 1101.2096 -184.8418 300.3544 -176.6976 -176.6525 300.3544 ENERGY: 1033 414.8642 756.6011 369.4657 49.0925 -2687.6401 -203.6149 0.0000 0.0000 1114.9477 -186.2838 304.1015 -178.6354 -176.7339 304.1015 ENERGY: 1034 416.6931 760.9014 369.5917 48.7204 -2687.9115 -206.2980 0.0000 0.0000 1112.2765 -186.0264 303.3729 -178.3188 -176.7584 303.3729 ENERGY: 1035 436.9472 760.6048 369.6381 48.4417 -2687.9388 -208.4479 0.0000 0.0000 1096.3950 -184.3598 299.0412 -176.1292 -176.6275 299.0412 ENERGY: 1036 451.4943 755.3764 369.6462 48.1691 -2687.0836 -210.0434 0.0000 0.0000 1088.9595 -183.4815 297.0132 -174.9820 -176.4576 297.0132 ENERGY: 1037 446.3114 746.4156 369.6656 47.8349 -2684.8872 -211.2022 0.0000 0.0000 1101.3190 -184.5429 300.3842 -176.4010 -176.4434 300.3842 ENERGY: 1038 434.5198 736.1637 369.7327 47.4364 -2681.4833 -211.9024 0.0000 0.0000 1119.3808 -186.1523 305.3106 -178.5331 -176.6129 305.3106 ENERGY: 1039 436.9822 727.3955 369.8533 47.0470 -2677.5104 -211.8566 0.0000 0.0000 1121.7911 -186.2978 305.9680 -178.7075 -176.7987 305.9680 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1040 454.1097 722.0848 369.9977 46.7835 -2673.6389 -210.7444 0.0000 0.0000 1106.4218 -184.9859 301.7760 -176.9394 -176.8607 301.7760 ENERGY: 1041 466.5842 720.5847 370.1076 46.7449 -2670.1579 -208.5534 0.0000 0.0000 1090.6585 -184.0314 297.4766 -175.6501 -176.8318 297.4766 ENERGY: 1042 461.6496 721.7427 370.1123 46.9627 -2666.9784 -205.7006 0.0000 0.0000 1087.6849 -184.5267 296.6656 -176.3001 -176.8279 296.6656 ENERGY: 1043 448.2028 723.9507 369.9565 47.3921 -2663.9683 -202.7445 0.0000 0.0000 1091.6692 -185.5416 297.7523 -177.6522 -176.8824 297.7523 ENERGY: 1044 442.2689 726.1865 369.6238 47.9486 -2661.1655 -199.9625 0.0000 0.0000 1089.5064 -185.5937 297.1624 -177.7300 -176.9120 297.1624 ENERGY: 1045 445.2315 728.2388 369.1399 48.5615 -2658.5631 -197.5109 0.0000 0.0000 1080.1968 -184.7054 294.6232 -176.5578 -176.8552 294.6232 ENERGY: 1046 444.5212 730.1742 368.5398 49.2106 -2655.8768 -195.7814 0.0000 0.0000 1075.0218 -184.1906 293.2117 -175.8803 -176.7698 293.2117 ENERGY: 1047 433.1572 731.6780 367.8234 49.9196 -2652.7518 -195.2923 0.0000 0.0000 1080.7765 -184.6894 294.7813 -176.5478 -176.7486 294.7813 ENERGY: 1048 419.2444 731.9887 366.9549 50.7090 -2649.1554 -196.3234 0.0000 0.0000 1091.2016 -185.3803 297.6247 -177.4689 -176.7940 297.6247 ENERGY: 1049 413.5170 730.5862 365.9109 51.5440 -2645.4764 -198.6586 0.0000 0.0000 1097.2686 -185.3084 299.2795 -177.3749 -176.8250 299.2795 TIMING: 1050 CPU: 6.22905, 0.0175773/step Wall: 7.12029, 0.0185098/step, 0.0012854 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1050 414.9429 727.7954 364.7386 52.3168 -2642.2375 -201.7833 0.0000 0.0000 1099.4504 -184.7767 299.8746 -176.6662 -176.8145 299.8746 ENERGY: 1051 415.2418 724.4492 363.5747 52.8740 -2639.7792 -205.2818 0.0000 0.0000 1104.1556 -184.7658 301.1579 -176.6421 -176.8306 301.1579 ENERGY: 1052 413.5331 721.0855 362.5911 53.0667 -2638.2118 -208.9318 0.0000 0.0000 1111.5225 -185.3446 303.1673 -177.3954 -176.9178 303.1673 ENERGY: 1053 417.5006 717.7808 361.9189 52.7982 -2637.5278 -212.5750 0.0000 0.0000 1114.5462 -185.5582 303.9919 -177.6638 -177.0104 303.9919 ENERGY: 1054 429.4616 714.6956 361.6134 52.0538 -2637.5940 -216.1298 0.0000 0.0000 1110.9162 -184.9832 303.0019 -176.8914 -177.0193 303.0019 ENERGY: 1055 439.9678 712.5587 361.6677 50.9078 -2638.0328 -219.5996 0.0000 0.0000 1108.0291 -184.5013 302.2144 -176.2520 -176.9625 302.2144 ENERGY: 1056 440.4085 712.4835 362.0400 49.5018 -2638.3117 -222.8253 0.0000 0.0000 1111.7399 -184.9632 303.2265 -176.8745 -176.9386 303.2265 ENERGY: 1057 436.1668 715.0689 362.6786 48.0062 -2638.1051 -225.4200 0.0000 0.0000 1115.8340 -185.7706 304.3432 -177.9596 -176.9783 304.3432 ENERGY: 1058 439.1919 719.6408 363.5409 46.5838 -2637.5719 -227.0430 0.0000 0.0000 1110.0204 -185.6371 302.7575 -177.7946 -176.9924 302.7575 ENERGY: 1059 449.3220 724.6340 364.5958 45.3704 -2637.2439 -227.5793 0.0000 0.0000 1096.3729 -184.5281 299.0352 -176.3325 -176.9048 299.0352 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1060 452.5617 728.6648 365.8081 44.4739 -2637.6637 -227.1212 0.0000 0.0000 1089.3814 -183.8950 297.1283 -175.5010 -176.7817 297.1283 ENERGY: 1061 441.2332 731.0727 367.1172 43.9825 -2639.1479 -225.9599 0.0000 0.0000 1097.0209 -184.6814 299.2119 -176.5525 -176.7586 299.2119 ENERGY: 1062 427.6346 731.6149 368.4425 43.9684 -2641.8077 -224.5258 0.0000 0.0000 1108.7978 -185.8754 302.4241 -178.1416 -176.8533 302.4241 ENERGY: 1063 429.6545 729.9730 369.7078 44.4814 -2645.5810 -223.2084 0.0000 0.0000 1109.1585 -185.8141 302.5225 -178.0587 -176.9319 302.5225 ENERGY: 1064 446.5857 725.7838 370.8577 45.5287 -2650.0716 -222.2251 0.0000 0.0000 1098.9891 -184.5516 299.7488 -176.3765 -176.8940 299.7488 ENERGY: 1065 459.2073 719.2584 371.8538 47.0477 -2654.4354 -221.5176 0.0000 0.0000 1094.7182 -183.8675 298.5839 -175.4601 -176.8165 298.5839 ENERGY: 1066 455.2127 711.7057 372.6805 48.8842 -2657.6363 -220.7981 0.0000 0.0000 1105.1580 -184.7933 301.4313 -176.6800 -176.8486 301.4313 ENERGY: 1067 445.2270 705.1822 373.3464 50.7971 -2658.9472 -219.9077 0.0000 0.0000 1118.1603 -186.1418 304.9777 -178.4586 -177.0040 304.9777 ENERGY: 1068 447.1178 701.5108 373.8731 52.5032 -2658.2569 -219.0488 0.0000 0.0000 1116.2034 -186.0974 304.4440 -178.3867 -177.1262 304.4440 ENERGY: 1069 460.1944 701.5569 374.2727 53.7418 -2656.0271 -218.5292 0.0000 0.0000 1100.1117 -184.6788 300.0550 -176.4952 -177.0867 300.0550 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1070 465.0871 705.1117 374.5450 54.3314 -2653.0601 -218.4606 0.0000 0.0000 1088.7230 -183.7226 296.9487 -175.2298 -176.9438 296.9487 ENERGY: 1071 449.6899 711.2871 374.6880 54.1953 -2650.2308 -218.7494 0.0000 0.0000 1094.6801 -184.4398 298.5735 -176.1987 -176.8617 298.5735 ENERGY: 1072 425.9023 719.0845 374.7046 53.3630 -2648.2166 -219.1341 0.0000 0.0000 1108.4652 -185.8312 302.3334 -178.0657 -176.9037 302.3334 ENERGY: 1073 414.7514 727.6499 374.5886 51.9581 -2647.2335 -219.3036 0.0000 0.0000 1111.5182 -186.0709 303.1661 -178.3947 -176.9703 303.1661 ENERGY: 1074 420.2127 736.1411 374.2980 50.1784 -2646.9240 -219.1923 0.0000 0.0000 1100.3481 -184.9380 300.1194 -176.8885 -176.9532 300.1194 ENERGY: 1075 426.3473 743.5620 373.7618 48.2654 -2646.5610 -219.0911 0.0000 0.0000 1089.7069 -184.0088 297.2170 -175.6444 -176.8859 297.2170 ENERGY: 1076 420.1395 748.7946 372.9165 46.4660 -2645.4567 -219.3650 0.0000 0.0000 1092.0407 -184.4643 297.8536 -176.2351 -176.8921 297.8536 ENERGY: 1077 408.4892 750.7769 371.7434 45.0007 -2643.2644 -220.1363 0.0000 0.0000 1101.8272 -185.5633 300.5229 -177.6783 -177.0034 300.5229 ENERGY: 1078 407.4051 748.7699 370.2867 44.0435 -2640.0447 -221.2012 0.0000 0.0000 1104.9679 -185.7727 301.3795 -177.9402 -177.1109 301.3795 ENERGY: 1079 419.6285 742.6136 368.6557 43.7134 -2636.1732 -222.1080 0.0000 0.0000 1098.8203 -184.8496 299.7027 -176.7031 -177.1028 299.7027 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1080 431.0932 732.8869 367.0018 44.0658 -2632.1714 -222.4638 0.0000 0.0000 1095.5004 -184.0870 298.7972 -175.6890 -177.0072 298.7972 ENERGY: 1081 429.5996 721.0795 365.4747 45.0792 -2628.5814 -222.1568 0.0000 0.0000 1104.9755 -184.5297 301.3815 -176.2825 -176.9525 301.3815 ENERGY: 1082 419.5705 709.7055 364.1682 46.6437 -2625.8669 -221.1551 0.0000 0.0000 1121.3238 -185.6103 305.8405 -177.7246 -176.9973 305.8405 ENERGY: 1083 414.1514 701.8307 363.1003 48.5597 -2624.2169 -219.4296 0.0000 0.0000 1129.9798 -186.0247 308.2015 -178.2759 -177.0805 308.2015 ENERGY: 1084 417.6606 699.7315 362.2317 50.5576 -2623.3887 -217.2242 0.0000 0.0000 1124.9744 -185.4571 306.8363 -177.5144 -177.1208 306.8363 ENERGY: 1085 422.4314 703.5035 361.4910 52.3394 -2622.8424 -215.2491 0.0000 0.0000 1113.5054 -184.8208 303.7081 -176.6554 -177.1214 303.7081 ENERGY: 1086 422.0092 710.8680 360.8054 53.6392 -2622.0930 -214.3761 0.0000 0.0000 1104.2666 -184.8807 301.1882 -176.7204 -177.1382 301.1882 ENERGY: 1087 420.6580 718.4094 360.1069 54.2808 -2621.0192 -214.9844 0.0000 0.0000 1097.2898 -185.2587 299.2853 -177.2142 -177.1717 299.2853 ENERGY: 1088 426.3114 723.3442 359.3310 54.2088 -2619.9343 -216.7684 0.0000 0.0000 1088.3575 -185.1498 296.8490 -177.0718 -177.1575 296.8490 ENERGY: 1089 438.1867 724.7186 358.4263 53.4823 -2619.3778 -219.1481 0.0000 0.0000 1079.1441 -184.5680 294.3360 -176.3106 -177.0637 294.3360 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1090 446.9099 723.4410 357.3748 52.2406 -2619.7682 -221.6332 0.0000 0.0000 1077.1453 -184.2898 293.7909 -175.9603 -176.9368 293.7909 ENERGY: 1091 446.3796 721.3555 356.2101 50.6642 -2621.1490 -223.9163 0.0000 0.0000 1085.7476 -184.7084 296.1371 -176.5424 -176.8449 296.1371 ENERGY: 1092 440.5451 720.1529 355.0002 48.9424 -2623.1824 -225.8417 0.0000 0.0000 1099.0880 -185.2956 299.7757 -177.3482 -176.8121 299.7757 ENERGY: 1093 436.5080 720.7811 353.8073 47.2492 -2625.3414 -227.3237 0.0000 0.0000 1108.9632 -185.3564 302.4692 -177.4435 -176.8116 302.4692 ENERGY: 1094 434.6602 723.4024 352.6556 45.7242 -2627.1395 -228.3212 0.0000 0.0000 1114.0350 -184.9833 303.8525 -176.9468 -176.8177 303.8525 ENERGY: 1095 430.0047 727.5731 351.5378 44.4632 -2628.3061 -228.9166 0.0000 0.0000 1118.7547 -184.8892 305.1398 -176.8092 -176.8511 305.1398 ENERGY: 1096 422.1648 732.4281 350.4563 43.5236 -2628.8729 -229.2733 0.0000 0.0000 1124.2596 -185.3138 306.6413 -177.3567 -176.9350 306.6413 ENERGY: 1097 418.3391 736.8750 349.4527 42.9372 -2629.1417 -229.4454 0.0000 0.0000 1125.3967 -185.5862 306.9514 -177.7042 -177.0276 306.9514 ENERGY: 1098 423.3702 739.7749 348.5997 42.7212 -2629.5096 -229.3343 0.0000 0.0000 1119.2720 -185.1060 305.2809 -177.0555 -177.0530 305.2809 ENERGY: 1099 431.0792 740.0936 347.9699 42.8767 -2630.2234 -228.8223 0.0000 0.0000 1112.6768 -184.3495 303.4821 -176.0461 -176.9919 303.4821 TIMING: 1100 CPU: 7.10192, 0.0174573/step Wall: 7.99882, 0.0175705/step, 0.000976138 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1100 431.0311 737.2050 347.5953 43.3795 -2631.2698 -227.8566 0.0000 0.0000 1115.5841 -184.3313 304.2751 -176.0278 -176.9153 304.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES ENERGY: 1101 422.6601 731.4224 347.4445 44.1688 -2632.4751 -226.3776 0.0000 0.0000 1128.0095 -185.1473 307.6641 -177.1281 -176.8936 307.6641 ENERGY: 1102 416.3305 724.2750 347.4317 45.1418 -2633.6361 -224.2745 0.0000 0.0000 1138.9954 -185.7362 310.6605 -177.9320 -176.9060 310.6605 ENERGY: 1103 418.6950 718.0038 347.4593 46.1576 -2634.5551 -221.5680 0.0000 0.0000 1140.4361 -185.3713 311.0534 -177.4627 -176.8922 311.0534 ENERGY: 1104 423.2970 714.5314 347.4665 47.0553 -2635.0927 -218.4984 0.0000 0.0000 1136.5005 -184.7405 309.9800 -176.6242 -176.8685 309.9800 ENERGY: 1105 420.9091 714.6392 347.4458 47.6869 -2635.3152 -215.2524 0.0000 0.0000 1134.9705 -184.9160 309.5627 -176.8408 -176.9154 309.5627 ENERGY: 1106 414.7983 717.8779 347.4196 47.9618 -2635.5673 -211.8558 0.0000 0.0000 1133.6728 -185.6927 309.2087 -177.8498 -177.0488 309.2087 ENERGY: 1107 417.4133 723.1350 347.4234 47.8806 -2636.2843 -208.5406 0.0000 0.0000 1123.1550 -185.8175 306.3400 -177.9970 -177.1624 306.3400 ENERGY: 1108 431.8057 729.2263 347.4796 47.5369 -2637.6300 -205.8510 0.0000 0.0000 1102.5765 -184.8559 300.7272 -176.7096 -177.1486 300.7272 ENERGY: 1109 444.7653 734.9779 347.5736 47.0790 -2639.2803 -204.0617 0.0000 0.0000 1085.0089 -183.9374 295.9357 -175.4922 -177.0247 295.9357 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1110 443.2253 739.0205 347.6607 46.6514 -2640.5617 -202.8091 0.0000 0.0000 1082.5653 -184.2477 295.2692 -175.9219 -176.9110 295.2692 ENERGY: 1111 431.7968 740.0890 347.7225 46.3467 -2640.8097 -201.5164 0.0000 0.0000 1091.0260 -185.3450 297.5768 -177.4059 -176.8829 297.5768 ENERGY: 1112 426.2899 737.9484 347.7823 46.1884 -2639.7065 -199.9882 0.0000 0.0000 1095.7630 -185.7228 298.8688 -177.9279 -176.8967 298.8688 ENERGY: 1113 431.8094 733.9087 347.8745 46.1497 -2637.5512 -198.5794 0.0000 0.0000 1091.4510 -184.9373 297.6928 -176.8854 -176.8827 297.6928 ENERGY: 1114 436.6371 730.2106 348.0056 46.1909 -2635.3482 -197.8505 0.0000 0.0000 1087.8838 -184.2705 296.7198 -175.9783 -176.8767 296.7198 ENERGY: 1115 430.8607 728.7932 348.1432 46.2856 -2634.4393 -198.0357 0.0000 0.0000 1093.5362 -184.8561 298.2615 -176.7219 -176.9716 298.2615 ENERGY: 1116 422.5996 730.3640 348.2437 46.4192 -2635.7743 -198.8765 0.0000 0.0000 1101.0846 -185.9397 300.3203 -178.1326 -177.1402 300.3203 ENERGY: 1117 427.3595 734.2194 348.2917 46.5735 -2639.3841 -199.9898 0.0000 0.0000 1097.0211 -185.9087 299.2120 -178.0840 -177.2196 299.2120 ENERGY: 1118 445.0677 738.7455 348.3260 46.7232 -2644.4162 -201.2753 0.0000 0.0000 1082.1818 -184.6473 295.1646 -176.4269 -177.1005 295.1646 ENERGY: 1119 458.2398 742.1858 348.4246 46.8542 -2649.6154 -202.8788 0.0000 0.0000 1073.0054 -183.7843 292.6617 -175.3133 -176.8847 292.6617 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1120 454.8571 743.2306 348.6579 46.9878 -2653.9213 -204.7591 0.0000 0.0000 1080.5284 -184.4186 294.7136 -176.1824 -176.7750 294.7136 ENERGY: 1121 443.7724 741.3901 349.0447 47.1833 -2656.8450 -206.4758 0.0000 0.0000 1096.3254 -185.6049 299.0222 -177.7650 -176.8340 299.0222 ENERGY: 1122 441.2789 737.2460 349.5264 47.5139 -2658.5203 -207.5380 0.0000 0.0000 1104.7205 -185.7726 301.3120 -177.9730 -176.9492 301.3120 ENERGY: 1123 448.8139 732.3192 350.0072 48.0319 -2659.5886 -207.7316 0.0000 0.0000 1103.2426 -184.9054 300.9089 -176.7930 -177.0061 300.9089 ENERGY: 1124 453.0079 728.3751 350.4367 48.7461 -2660.9844 -207.0972 0.0000 0.0000 1103.1281 -184.3879 300.8777 -176.0793 -177.0148 300.8777 ENERGY: 1125 446.1575 726.6011 350.8426 49.6215 -2663.5584 -205.9733 0.0000 0.0000 1111.3187 -184.9903 303.1117 -176.8639 -177.0580 303.1117 ENERGY: 1126 437.4098 727.3521 351.3088 50.5988 -2667.6411 -205.0541 0.0000 0.0000 1120.1413 -185.8844 305.5180 -178.0447 -177.1514 305.5180 ENERGY: 1127 440.0931 730.5268 351.9294 51.6178 -2672.8304 -205.1226 0.0000 0.0000 1117.8951 -185.8908 304.9054 -178.0514 -177.2128 304.9054 ENERGY: 1128 453.9359 735.9313 352.7622 52.6265 -2678.1088 -206.5881 0.0000 0.0000 1104.3840 -185.0570 301.2202 -176.9488 -177.1706 301.2202 ENERGY: 1129 465.7307 743.1997 353.8087 53.5770 -2682.2186 -209.1657 0.0000 0.0000 1090.6423 -184.4260 297.4722 -176.1258 -177.0535 297.4722 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1130 465.2804 751.4547 355.0221 54.4215 -2684.1225 -212.0042 0.0000 0.0000 1085.3869 -184.5610 296.0388 -176.3295 -176.9419 296.0388 ENERGY: 1131 454.6530 759.2490 356.3467 55.1154 -2683.3503 -214.2128 0.0000 0.0000 1087.2146 -184.9844 296.5373 -176.9184 -176.8719 296.5373 ENERGY: 1132 441.5938 765.0843 357.7528 55.6186 -2680.1737 -215.3015 0.0000 0.0000 1090.3324 -185.0933 297.3876 -177.0821 -176.8332 297.3876 ENERGY: 1133 430.0972 768.0713 359.2277 55.8891 -2675.6583 -215.1612 0.0000 0.0000 1092.5586 -184.9755 297.9949 -176.9263 -176.8352 297.9949 ENERGY: 1134 420.6306 768.0383 360.7346 55.8726 -2671.4142 -213.8362 0.0000 0.0000 1094.9854 -184.9888 298.6568 -176.9230 -176.9000 298.6568 ENERGY: 1135 414.9475 764.9920 362.1891 55.5016 -2668.8953 -211.5985 0.0000 0.0000 1097.7913 -185.0724 299.4221 -177.0005 -177.0018 299.4221 ENERGY: 1136 415.2066 758.6583 363.4868 54.7133 -2668.6757 -209.0167 0.0000 0.0000 1100.6947 -184.9328 300.2140 -176.7894 -177.0585 300.2140 ENERGY: 1137 419.2590 748.9108 364.5596 53.4883 -2670.2290 -206.6753 0.0000 0.0000 1105.9979 -184.6886 301.6604 -176.4667 -177.0135 301.6604 ENERGY: 1138 421.6404 736.8077 365.4064 51.8899 -2672.2368 -204.8670 0.0000 0.0000 1116.5293 -184.8301 304.5329 -176.6833 -176.9143 304.5329 ENERGY: 1139 420.7478 724.9039 366.0866 50.0711 -2673.1860 -203.5475 0.0000 0.0000 1129.4842 -185.4399 308.0663 -177.5273 -176.8655 308.0663 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1140 421.4450 716.1244 366.6845 48.2339 -2671.9992 -202.4389 0.0000 0.0000 1136.0854 -185.8649 309.8668 -178.1049 -176.9122 309.8668 ENERGY: 1141 427.4906 712.1027 367.2668 46.5584 -2668.4356 -201.1954 0.0000 0.0000 1130.7325 -185.4800 308.4068 -177.5816 -176.9826 308.4068 ENERGY: 1142 433.7637 712.3895 367.8483 45.1513 -2663.1515 -199.6350 0.0000 0.0000 1118.9936 -184.6401 305.2050 -176.4467 -176.9915 305.2050 ENERGY: 1143 430.9485 715.0734 368.4072 44.0393 -2657.4716 -197.7157 0.0000 0.0000 1112.3436 -184.3752 303.3912 -176.0906 -176.9434 303.3912 ENERGY: 1144 418.7254 718.1307 368.9222 43.1989 -2652.9254 -195.3565 0.0000 0.0000 1114.2278 -185.0769 303.9051 -177.0371 -176.9185 303.9051 ENERGY: 1145 410.0008 720.2277 369.3929 42.5948 -2650.6454 -192.5066 0.0000 0.0000 1115.0404 -185.8953 304.1268 -178.1370 -176.9701 304.1268 ENERGY: 1146 418.0611 720.4875 369.8353 42.2056 -2650.9619 -189.2911 0.0000 0.0000 1103.9871 -185.6764 301.1120 -177.8397 -177.0396 301.1120 ENERGY: 1147 440.2870 718.1197 370.2724 42.0263 -2653.3910 -186.3742 0.0000 0.0000 1084.6133 -184.4465 295.8278 -176.1924 -177.0076 295.8278 ENERGY: 1148 459.2325 712.8928 370.7328 42.0499 -2656.8680 -185.3102 0.0000 0.0000 1073.5788 -183.6915 292.8181 -175.1878 -176.8880 292.8181 ENERGY: 1149 462.3858 706.0464 371.2532 42.2493 -2660.1469 -186.9276 0.0000 0.0000 1080.6681 -184.4716 294.7517 -176.2353 -176.8268 294.7517 TIMING: 1150 CPU: 7.97579, 0.0174773/step Wall: 8.93396, 0.018703/step, 0.000779291 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1150 456.3539 700.3126 371.8687 42.5742 -2662.2953 -190.0484 0.0000 0.0000 1095.4445 -185.7897 298.7820 -178.0076 -176.8588 298.7820 ENERGY: 1151 456.2944 698.5698 372.5940 42.9670 -2663.0294 -193.4397 0.0000 0.0000 1100.0142 -186.0297 300.0284 -178.3380 -176.9217 300.0284 ENERGY: 1152 464.6091 702.2004 373.4145 43.3815 -2662.7222 -196.7395 0.0000 0.0000 1090.8948 -184.9613 297.5410 -176.9129 -176.9229 297.5410 ENERGY: 1153 467.4343 710.4117 374.2860 43.7913 -2662.2039 -199.9474 0.0000 0.0000 1082.2264 -184.0015 295.1768 -175.6254 -176.8638 295.1768 ENERGY: 1154 453.9885 720.9111 375.1355 44.1899 -2662.4798 -202.9870 0.0000 0.0000 1086.8376 -184.4041 296.4345 -176.1548 -176.8401 296.4345 ENERGY: 1155 433.1563 731.2280 375.8810 44.5883 -2664.3527 -205.6530 0.0000 0.0000 1099.5331 -185.6190 299.8971 -177.7719 -176.9062 299.8971 ENERGY: 1156 424.4773 739.5674 376.4549 45.0110 -2667.9924 -207.8643 0.0000 0.0000 1104.3309 -186.0151 301.2057 -178.2996 -176.9945 301.2057 ENERGY: 1157 434.2222 744.8459 376.8089 45.4905 -2672.6614 -209.7971 0.0000 0.0000 1096.0472 -185.0436 298.9464 -177.0029 -176.9989 298.9464 ENERGY: 1158 447.5142 746.4385 376.9046 46.0579 -2676.8662 -211.6026 0.0000 0.0000 1087.5828 -183.9707 296.6377 -175.5725 -176.9095 296.6377 ENERGY: 1159 447.0515 744.2632 376.7040 46.7309 -2679.0390 -213.0635 0.0000 0.0000 1093.1412 -184.2116 298.1537 -175.9018 -176.8236 298.1537 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1160 434.3452 739.2057 376.1714 47.5042 -2678.3698 -213.7054 0.0000 0.0000 1109.3596 -185.4893 302.5773 -177.6213 -176.8285 302.5773 ENERGY: 1161 426.4443 733.1521 375.2997 48.3486 -2675.1803 -213.2216 0.0000 0.0000 1118.9461 -186.2110 305.1920 -178.5987 -176.8970 305.1920 ENERGY: 1162 433.4010 728.1337 374.1353 49.2250 -2670.6522 -211.7031 0.0000 0.0000 1111.9200 -185.5403 303.2757 -177.7090 -176.9349 303.2757 ENERGY: 1163 446.2030 725.2164 372.7920 50.1011 -2666.2156 -209.4872 0.0000 0.0000 1096.9690 -184.4213 299.1978 -176.2100 -176.9092 299.1978 ENERGY: 1164 449.9904 724.1403 371.4389 50.9616 -2662.9853 -206.9462 0.0000 0.0000 1089.1470 -184.2534 297.0643 -175.9741 -176.8845 297.0643 ENERGY: 1165 443.7935 723.8180 370.2520 51.8046 -2661.3973 -204.5784 0.0000 0.0000 1091.2510 -185.0566 297.6382 -177.0338 -176.9256 297.6382 ENERGY: 1166 440.4252 722.9945 369.3518 52.6330 -2661.0628 -203.1304 0.0000 0.0000 1093.2284 -185.5604 298.1775 -177.6936 -177.0071 298.1775 ENERGY: 1167 447.6651 720.5784 368.7877 53.4476 -2660.9137 -203.3254 0.0000 0.0000 1088.7682 -184.9920 296.9610 -176.9196 -177.0471 296.9610 ENERGY: 1168 456.8676 715.7427 368.5519 54.2447 -2659.6949 -205.3683 0.0000 0.0000 1085.5422 -184.1140 296.0811 -175.7304 -177.0167 296.0811 ENERGY: 1169 454.3110 708.1016 368.5993 55.0086 -2656.6439 -208.7626 0.0000 0.0000 1095.2285 -184.1575 298.7231 -175.7762 -176.9737 298.7231 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1170 439.4729 698.1562 368.8513 55.6993 -2651.9340 -212.6082 0.0000 0.0000 1117.2013 -185.1612 304.7161 -177.1146 -176.9818 304.7161 ENERGY: 1171 425.5793 687.7600 369.2043 56.2439 -2646.5804 -216.0333 0.0000 0.0000 1137.8814 -185.9449 310.3566 -178.1714 -177.0230 310.3566 ENERGY: 1172 422.5139 679.8619 369.5493 56.5432 -2641.9014 -218.5255 0.0000 0.0000 1146.2461 -185.7125 312.6381 -177.8743 -177.0401 312.6381 ENERGY: 1173 425.7108 677.2674 369.7978 56.5032 -2638.8815 -220.0540 0.0000 0.0000 1144.6109 -185.0455 312.1921 -176.9857 -177.0348 312.1921 ENERGY: 1174 425.0577 681.2579 369.8855 56.0745 -2637.8427 -220.8783 0.0000 0.0000 1141.4829 -184.9626 311.3389 -176.8592 -177.0686 311.3389 ENERGY: 1175 419.9076 690.9855 369.7712 55.2777 -2638.5645 -221.2409 0.0000 0.0000 1138.4081 -185.4553 310.5003 -177.4928 -177.1607 310.5003 ENERGY: 1176 419.0553 703.7308 369.4409 54.1965 -2640.5459 -221.2579 0.0000 0.0000 1129.8124 -185.5679 308.1558 -177.6261 -177.2371 308.1558 ENERGY: 1177 426.6002 715.7930 368.9152 52.9434 -2643.1063 -221.0493 0.0000 0.0000 1115.0541 -184.8496 304.1305 -176.6647 -177.2119 304.1305 ENERGY: 1178 434.3812 723.9553 368.2428 51.6174 -2645.4528 -220.8442 0.0000 0.0000 1104.0131 -184.0872 301.1191 -175.6545 -177.0964 301.1191 ENERGY: 1179 432.1061 727.0683 367.4786 50.2765 -2646.9594 -220.9406 0.0000 0.0000 1106.6846 -184.2860 301.8477 -175.9275 -177.0013 301.8477 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1180 421.3938 726.6238 366.6571 48.9364 -2647.5390 -221.4722 0.0000 0.0000 1120.1179 -185.2822 305.5116 -177.2545 -177.0209 305.5116 ENERGY: 1181 414.0893 725.6159 365.7786 47.5913 -2647.7385 -222.1221 0.0000 0.0000 1130.9097 -185.8758 308.4551 -178.0346 -177.1159 308.4551 ENERGY: 1182 416.7136 726.4463 364.8158 46.2383 -2648.4274 -222.2750 0.0000 0.0000 1131.0697 -185.4188 308.4987 -177.4140 -177.1664 308.4987 ENERGY: 1183 422.5412 729.4914 363.7519 44.8900 -2650.2634 -221.5293 0.0000 0.0000 1126.4390 -184.6791 307.2357 -176.4268 -177.1225 307.2357 ENERGY: 1184 422.4611 733.2864 362.6209 43.5743 -2653.3279 -219.9363 0.0000 0.0000 1126.5785 -184.7430 307.2738 -176.5237 -177.0522 307.2738 ENERGY: 1185 419.1094 735.8850 361.5010 42.3247 -2657.1418 -217.7658 0.0000 0.0000 1130.6112 -185.4763 308.3737 -177.5190 -177.0321 308.3737 ENERGY: 1186 423.6390 736.1098 360.4660 41.1715 -2660.8663 -215.2660 0.0000 0.0000 1129.0138 -185.7321 307.9380 -177.8741 -177.0454 307.9380 ENERGY: 1187 439.1558 733.7654 359.5532 40.1349 -2663.4838 -212.7047 0.0000 0.0000 1118.5624 -185.0169 305.0874 -176.9222 -177.0326 305.0874 ENERGY: 1188 454.4131 729.0914 358.7800 39.2251 -2664.0538 -210.4890 0.0000 0.0000 1108.8233 -184.2100 302.4310 -175.8342 -176.9918 302.4310 ENERGY: 1189 457.2705 722.4454 358.1618 38.4527 -2662.1895 -209.1711 0.0000 0.0000 1110.6913 -184.3389 302.9405 -175.9872 -176.9823 302.9405 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1190 449.4900 714.6034 357.6984 37.8487 -2658.4350 -209.1934 0.0000 0.0000 1122.8068 -185.1812 306.2450 -177.0948 -177.0327 306.2450 ENERGY: 1191 442.7290 707.0607 357.3709 37.4803 -2654.0633 -210.4142 0.0000 0.0000 1134.1994 -185.6372 309.3524 -177.6991 -177.0848 309.3524 ENERGY: 1192 442.4837 701.6460 357.1680 37.4445 -2650.3846 -212.1267 0.0000 0.0000 1138.4643 -185.3049 310.5156 -177.2670 -177.0654 310.5156 ENERGY: 1193 443.2162 699.6665 357.0995 37.8388 -2648.1890 -213.7136 0.0000 0.0000 1139.1127 -184.9689 310.6925 -176.8379 -176.9979 310.6925 ENERGY: 1194 440.0608 701.4694 357.1805 38.7254 -2647.7048 -214.9379 0.0000 0.0000 1139.9394 -185.2671 310.9179 -177.2555 -176.9582 310.9179 ENERGY: 1195 437.4244 706.8208 357.4062 40.1074 -2648.8303 -215.6650 0.0000 0.0000 1137.0607 -185.6756 310.1328 -177.8175 -176.9629 310.1328 ENERGY: 1196 440.9148 715.4566 357.7394 41.9264 -2651.1938 -215.6700 0.0000 0.0000 1125.4267 -185.4000 306.9596 -177.4582 -176.9709 306.9596 ENERGY: 1197 446.2088 726.9535 358.1129 44.0778 -2654.0985 -214.7578 0.0000 0.0000 1108.8099 -184.6935 302.4274 -176.5069 -176.9681 302.4274 ENERGY: 1198 443.6013 740.0606 358.4401 46.4319 -2656.7133 -212.9545 0.0000 0.0000 1096.6443 -184.4895 299.1092 -176.2105 -176.9895 299.1092 ENERGY: 1199 432.0733 752.4993 358.6395 48.8502 -2658.4977 -210.6697 0.0000 0.0000 1092.1636 -184.9414 297.8871 -176.7867 -177.0507 297.8871 TIMING: 1200 CPU: 8.84966, 0.0174773/step Wall: 9.80854, 0.0174915/step, 0.000485874 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1200 421.0986 761.7755 358.6575 51.1962 -2659.4284 -208.7588 0.0000 0.0000 1090.2626 -185.1969 297.3686 -177.1106 -177.1016 297.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES ENERGY: 1201 416.8500 766.4338 358.4754 53.3442 -2659.8501 -208.0946 0.0000 0.0000 1088.0622 -184.7790 296.7685 -176.5486 -177.0804 296.7685 ENERGY: 1202 413.7785 766.7441 358.1002 55.1864 -2660.1624 -208.8505 0.0000 0.0000 1090.8075 -184.3961 297.5172 -176.0463 -176.9930 297.5172 ENERGY: 1203 405.0624 764.2777 357.5557 56.6340 -2660.6198 -210.5199 0.0000 0.0000 1102.7053 -184.9046 300.7623 -176.7438 -176.9222 300.7623 ENERGY: 1204 396.3255 760.7502 356.8777 57.6122 -2661.3454 -212.3942 0.0000 0.0000 1116.3170 -185.8570 304.4749 -178.0390 -176.9209 304.4749 ENERGY: 1205 400.0241 757.1346 356.1117 58.0584 -2662.3715 -213.7979 0.0000 0.0000 1118.9111 -185.9294 305.1825 -178.1604 -176.9286 305.1825 ENERGY: 1206 416.3685 753.7066 355.3172 57.9292 -2663.5101 -214.2476 0.0000 0.0000 1109.5484 -184.8878 302.6288 -176.7868 -176.8768 302.6288 ENERGY: 1207 429.4942 750.5930 354.5676 57.2183 -2664.2137 -213.5648 0.0000 0.0000 1101.7883 -184.1171 300.5122 -175.7538 -176.8216 300.5122 ENERGY: 1208 427.2982 747.9744 353.9454 55.9752 -2663.7886 -211.8536 0.0000 0.0000 1105.7702 -184.6789 301.5983 -176.4756 -176.8767 301.5983 ENERGY: 1209 417.3499 745.8937 353.5289 54.3122 -2661.8850 -209.5749 0.0000 0.0000 1114.6704 -185.7050 304.0258 -177.8120 -177.0243 304.0258 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1210 415.2532 744.1649 353.3810 52.3926 -2658.8019 -207.7412 0.0000 0.0000 1115.6758 -185.6756 304.3001 -177.7583 -177.1111 304.3001 ENERGY: 1211 422.3853 742.5358 353.5321 50.4042 -2655.3500 -207.3832 0.0000 0.0000 1109.1747 -184.7011 302.5269 -176.4631 -177.0593 302.5269 ENERGY: 1212 425.6062 740.9805 353.9609 48.5294 -2652.4503 -208.4564 0.0000 0.0000 1107.5563 -184.2733 302.0855 -175.9089 -176.9415 302.0855 ENERGY: 1213 418.5626 739.8172 354.6048 46.9255 -2650.8138 -210.1603 0.0000 0.0000 1115.9569 -185.1071 304.3767 -177.0399 -176.8937 304.3767 ENERGY: 1214 412.8237 739.4260 355.3765 45.7147 -2650.8167 -211.7569 0.0000 0.0000 1123.1406 -186.0920 306.3361 -178.3679 -176.9442 306.3361 ENERGY: 1215 422.0413 739.7840 356.1876 44.9804 -2652.4165 -212.5840 0.0000 0.0000 1116.2122 -185.7949 304.4464 -177.9853 -176.9710 304.4464 ENERGY: 1216 441.5733 740.2869 356.9655 44.7618 -2655.0848 -212.1402 0.0000 0.0000 1099.1044 -184.5330 299.7802 -176.3158 -176.8936 299.7802 ENERGY: 1217 453.2256 740.0702 357.6634 45.0448 -2658.0002 -210.3390 0.0000 0.0000 1088.3890 -183.9463 296.8576 -175.5388 -176.7943 296.8576 ENERGY: 1218 448.7248 738.5744 358.2600 45.7553 -2660.5722 -207.4581 0.0000 0.0000 1092.0391 -184.6768 297.8532 -176.5046 -176.7988 297.8532 ENERGY: 1219 438.8715 735.9584 358.7382 46.7617 -2662.8611 -203.9600 0.0000 0.0000 1100.9334 -185.5579 300.2791 -177.6610 -176.9046 300.2791 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1220 436.7438 733.1546 359.0737 47.8920 -2665.4539 -200.5006 0.0000 0.0000 1103.6808 -185.4096 301.0284 -177.4417 -176.9988 301.0284 ENERGY: 1221 440.3955 731.5048 359.2584 48.9629 -2668.9498 -197.7880 0.0000 0.0000 1101.9265 -184.6897 300.5499 -176.4644 -177.0146 300.5499 ENERGY: 1222 439.0948 732.0938 359.3131 49.8167 -2673.5615 -196.1503 0.0000 0.0000 1104.7391 -184.6544 301.3171 -176.4100 -176.9972 301.3171 ENERGY: 1223 431.6647 735.1928 359.2978 50.3560 -2679.0387 -195.3887 0.0000 0.0000 1112.4634 -185.4527 303.4239 -177.4800 -177.0118 303.4239 ENERGY: 1224 429.0954 740.1683 359.3132 50.5635 -2684.7191 -195.0593 0.0000 0.0000 1114.7079 -185.9299 304.0361 -178.1334 -177.0337 304.0361 ENERGY: 1225 438.1538 745.7896 359.4886 50.4971 -2689.6059 -194.8797 0.0000 0.0000 1105.2166 -185.3399 301.4473 -177.3720 -176.9837 301.4473 ENERGY: 1226 450.6540 750.6875 359.9598 50.2623 -2692.6182 -194.9121 0.0000 0.0000 1091.5221 -184.4446 297.7121 -176.2045 -176.8612 297.7121 ENERGY: 1227 454.2181 753.7707 360.8204 49.9758 -2693.0402 -195.3483 0.0000 0.0000 1085.2102 -184.3932 295.9906 -176.1541 -176.7660 295.9906 ENERGY: 1228 448.7517 754.3623 362.0722 49.7310 -2690.8958 -196.2412 0.0000 0.0000 1087.1582 -185.0615 296.5219 -177.0505 -176.7688 296.5219 ENERGY: 1229 444.8811 752.0471 363.6112 49.5783 -2686.9318 -197.5238 0.0000 0.0000 1089.0320 -185.3060 297.0330 -177.3686 -176.8284 297.0330 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1230 447.3187 746.6192 365.2571 49.5248 -2682.2028 -199.1423 0.0000 0.0000 1087.9294 -184.6958 296.7322 -176.5387 -176.8565 296.7322 ENERGY: 1231 447.9700 738.4130 366.8164 49.5495 -2677.6023 -201.1192 0.0000 0.0000 1091.7813 -184.1912 297.7828 -175.8479 -176.8437 297.7828 ENERGY: 1232 438.9710 728.6940 368.1460 49.6203 -2673.6381 -203.3897 0.0000 0.0000 1106.8517 -184.7448 301.8933 -176.5730 -176.8635 301.8933 ENERGY: 1233 426.3206 719.4855 369.1845 49.7038 -2670.4792 -205.5936 0.0000 0.0000 1125.5515 -185.8270 306.9936 -178.0143 -176.9398 306.9936 ENERGY: 1234 423.3860 712.7546 369.9194 49.7686 -2668.0830 -207.2628 0.0000 0.0000 1133.4325 -186.0848 309.1432 -178.3686 -176.9997 309.1432 ENERGY: 1235 432.5400 709.6093 370.3375 49.7884 -2666.2172 -208.1632 0.0000 0.0000 1126.9029 -185.2024 307.3622 -177.2064 -176.9721 307.3622 ENERGY: 1236 440.7459 710.0677 370.3984 49.7481 -2664.4551 -208.3018 0.0000 0.0000 1117.4526 -184.3443 304.7847 -176.0694 -176.8959 304.7847 ENERGY: 1237 435.9950 713.3387 370.0525 49.6471 -2662.3999 -207.6836 0.0000 0.0000 1116.4656 -184.5845 304.5155 -176.3829 -176.8829 304.5155 ENERGY: 1238 422.8093 718.2177 369.2841 49.4987 -2660.1020 -206.3076 0.0000 0.0000 1121.1222 -185.4775 305.7855 -177.5577 -176.9695 305.7855 ENERGY: 1239 416.0932 723.3376 368.1212 49.3289 -2658.2607 -204.4303 0.0000 0.0000 1120.1133 -185.6968 305.5104 -177.8342 -177.0685 305.5104 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1240 421.4626 727.4246 366.6417 49.1821 -2657.8922 -202.6328 0.0000 0.0000 1110.9787 -184.8354 303.0189 -176.6757 -177.0715 303.0189 ENERGY: 1241 428.0535 729.7754 364.9796 49.1294 -2659.6774 -201.5555 0.0000 0.0000 1105.2977 -183.9971 301.4694 -175.5540 -176.9881 301.4694 ENERGY: 1242 423.3573 730.7232 363.3041 49.2673 -2663.5209 -201.5277 0.0000 0.0000 1114.0263 -184.3704 303.8502 -176.0507 -176.9324 303.8502 ENERGY: 1243 410.5428 731.4945 361.7670 49.6952 -2668.6000 -202.4162 0.0000 0.0000 1131.8915 -185.6254 308.7229 -177.7266 -176.9746 308.7229 ENERGY: 1244 405.2683 733.1712 360.4650 50.4751 -2673.7143 -203.8364 0.0000 0.0000 1141.8942 -186.2768 311.4511 -178.6012 -177.0595 311.4511 ENERGY: 1245 415.7541 735.5630 359.4391 51.5902 -2677.6715 -205.3891 0.0000 0.0000 1135.1633 -185.5510 309.6153 -177.6391 -177.0797 309.6153 ENERGY: 1246 431.7743 737.3019 358.7003 52.9264 -2679.6344 -206.7663 0.0000 0.0000 1121.3371 -184.3607 305.8442 -176.0558 -177.0055 305.8442 ENERGY: 1247 436.9250 737.2552 358.2449 54.2942 -2679.4132 -207.8366 0.0000 0.0000 1116.3661 -184.1645 304.4883 -175.7962 -176.9242 304.4883 ENERGY: 1248 428.8558 735.7513 358.0644 55.4810 -2677.5912 -208.6776 0.0000 0.0000 1122.9609 -185.1554 306.2871 -177.1158 -176.9403 306.2871 ENERGY: 1249 422.0865 734.2030 358.1416 56.3109 -2675.2974 -209.4599 0.0000 0.0000 1127.9679 -186.0473 307.6527 -178.2941 -177.0559 307.6527 TIMING: 1250 CPU: 9.72052, 0.0174174/step Wall: 10.727, 0.0183692/step, 0.000255127 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1250 429.9127 733.5495 358.4396 56.6853 -2673.6465 -210.2738 0.0000 0.0000 1119.6385 -185.6947 305.3809 -177.8025 -177.1627 305.3809 ENERGY: 1251 448.0020 733.3210 358.8926 56.5916 -2673.1913 -211.1147 0.0000 0.0000 1102.9743 -184.5245 300.8357 -176.2197 -177.1674 300.8357 ENERGY: 1252 460.0611 732.2906 359.4181 56.0851 -2673.7521 -212.0295 0.0000 0.0000 1093.9419 -183.9848 298.3721 -175.4900 -177.0911 298.3721 ENERGY: 1253 458.0810 729.9155 359.9282 55.2575 -2674.6604 -213.1811 0.0000 0.0000 1099.9294 -184.7299 300.0052 -176.4902 -177.0342 300.0052 ENERGY: 1254 451.5031 727.0561 360.3505 54.2053 -2675.1418 -214.6823 0.0000 0.0000 1110.8837 -185.8253 302.9930 -177.9650 -177.0523 302.9930 ENERGY: 1255 454.3162 725.1939 360.6359 53.0076 -2674.6011 -216.3829 0.0000 0.0000 1111.8974 -185.9331 303.2695 -178.1157 -177.0993 303.2695 ENERGY: 1256 467.0060 724.9774 360.7616 51.7145 -2672.8300 -217.9423 0.0000 0.0000 1101.3562 -184.9567 300.3944 -176.8069 -177.1004 300.3944 ENERGY: 1257 475.8447 725.8114 360.7389 50.3503 -2670.1704 -219.1272 0.0000 0.0000 1092.4550 -184.0973 297.9666 -175.6465 -177.0506 297.9666 ENERGY: 1258 469.5387 726.9716 360.6161 48.9313 -2667.5112 -219.9604 0.0000 0.0000 1097.0774 -184.3366 299.2273 -175.9528 -177.0180 299.2273 ENERGY: 1259 452.2813 728.7506 360.4826 47.4941 -2666.0051 -220.6254 0.0000 0.0000 1112.3074 -185.3144 303.3813 -177.2479 -177.0565 303.3813 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1260 438.3264 732.0920 360.4557 46.1166 -2666.5951 -221.2500 0.0000 0.0000 1124.9546 -185.8999 306.8308 -178.0197 -177.1416 306.8308 ENERGY: 1261 436.2067 737.1829 360.6445 44.9135 -2669.5398 -221.8140 0.0000 0.0000 1126.8410 -185.5653 307.3453 -177.5642 -177.1943 307.3453 ENERGY: 1262 441.4009 742.8262 361.1063 44.0079 -2674.1624 -222.2962 0.0000 0.0000 1122.2432 -184.8740 306.0913 -176.6389 -177.1700 306.0913 ENERGY: 1263 443.9200 747.4057 361.8293 43.4933 -2679.0217 -222.8250 0.0000 0.0000 1120.5402 -184.6581 305.6268 -176.3608 -177.0917 305.6268 ENERGY: 1264 439.7728 750.3884 362.7327 43.4065 -2682.5065 -223.6148 0.0000 0.0000 1124.7386 -185.0823 306.7719 -176.9469 -177.0249 306.7719 ENERGY: 1265 433.5295 752.7710 363.7133 43.7175 -2683.5600 -224.7002 0.0000 0.0000 1128.9180 -185.6108 307.9119 -177.6682 -177.0183 307.9119 ENERGY: 1266 431.6672 755.8765 364.6811 44.3367 -2682.0922 -225.7328 0.0000 0.0000 1125.5906 -185.6729 307.0043 -177.7479 -177.0729 307.0043 ENERGY: 1267 435.5679 759.6205 365.5823 45.1331 -2678.8629 -226.1886 0.0000 0.0000 1113.9577 -185.1899 303.8314 -177.0817 -177.1357 303.8314 ENERGY: 1268 440.4897 762.2712 366.4020 45.9554 -2675.0139 -225.8400 0.0000 0.0000 1101.1538 -184.5818 300.3392 -176.2478 -177.1452 300.3392 ENERGY: 1269 440.1247 762.0906 367.1453 46.6488 -2671.5856 -224.9011 0.0000 0.0000 1096.0999 -184.3775 298.9607 -175.9658 -177.0985 298.9607 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1270 432.8011 758.7161 367.8130 47.0718 -2669.2044 -223.7591 0.0000 0.0000 1101.8121 -184.7494 300.5187 -176.4633 -177.0542 300.5187 ENERGY: 1271 424.0899 752.7314 368.3782 47.1160 -2667.9477 -222.7525 0.0000 0.0000 1113.0449 -185.3398 303.5825 -177.2544 -177.0555 303.5825 ENERGY: 1272 422.4485 744.4904 368.7875 46.7236 -2667.3927 -222.1272 0.0000 0.0000 1121.4953 -185.5746 305.8873 -177.5727 -177.0735 305.8873 ENERGY: 1273 431.0771 733.8722 368.9802 45.8941 -2666.8417 -222.0318 0.0000 0.0000 1123.8165 -185.2334 306.5204 -177.1290 -177.0448 306.5204 ENERGY: 1274 444.2776 721.0900 368.9042 44.6772 -2665.6580 -222.5268 0.0000 0.0000 1124.5266 -184.7092 306.7141 -176.4486 -176.9558 306.7141 ENERGY: 1275 452.8644 707.4525 368.5317 43.1657 -2663.6230 -223.5307 0.0000 0.0000 1130.5279 -184.6116 308.3510 -176.3356 -176.8688 308.3510 ENERGY: 1276 453.3487 695.2180 367.8692 41.4916 -2661.1142 -224.7512 0.0000 0.0000 1142.8396 -185.0984 311.7090 -176.9875 -176.8683 311.7090 ENERGY: 1277 451.0904 686.5105 366.9691 39.8234 -2658.9638 -225.7883 0.0000 0.0000 1154.7013 -185.6574 314.9442 -177.7184 -176.9620 314.9442 ENERGY: 1278 453.7181 682.1778 365.9172 38.3532 -2658.1095 -226.3957 0.0000 0.0000 1158.6937 -185.6454 316.0332 -177.6858 -177.0537 316.0332 ENERGY: 1279 461.7038 681.8180 364.8180 37.2693 -2659.2574 -226.6500 0.0000 0.0000 1155.2477 -185.0507 315.0933 -176.8916 -177.0474 315.0933 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1280 467.1342 684.8179 363.7867 36.7210 -2662.6215 -226.8395 0.0000 0.0000 1152.4227 -184.5786 314.3228 -176.2743 -176.9648 314.3228 ENERGY: 1281 463.1435 690.8992 362.9417 36.7875 -2667.7472 -227.1803 0.0000 0.0000 1156.3007 -184.8549 315.3805 -176.6511 -176.9213 315.3805 ENERGY: 1282 453.2642 699.5437 362.3859 37.4636 -2673.5243 -227.6334 0.0000 0.0000 1162.8749 -185.6254 317.1736 -177.6736 -176.9821 317.1736 ENERGY: 1283 448.5763 709.3659 362.1851 38.6678 -2678.5463 -228.0207 0.0000 0.0000 1161.7967 -185.9752 316.8795 -178.1322 -177.0762 316.8795 ENERGY: 1284 454.9619 718.4681 362.3386 40.2682 -2681.7427 -228.3035 0.0000 0.0000 1148.5894 -185.4200 313.2772 -177.3946 -177.0883 313.2772 ENERGY: 1285 465.7600 725.4447 362.7817 42.1127 -2682.9131 -228.6377 0.0000 0.0000 1130.9255 -184.5262 308.4594 -176.2174 -176.9932 308.4594 ENERGY: 1286 469.1296 730.0918 363.4104 44.0479 -2682.7316 -229.1078 0.0000 0.0000 1120.8917 -184.2681 305.7227 -175.8884 -176.8816 305.7227 ENERGY: 1287 461.5290 733.2204 364.1175 45.9221 -2682.1868 -229.4364 0.0000 0.0000 1121.9651 -184.8691 306.0155 -176.6953 -176.8541 306.0155 ENERGY: 1288 451.2617 735.6358 364.8183 47.5824 -2681.9189 -229.0309 0.0000 0.0000 1126.1063 -185.5454 307.1450 -177.5938 -176.9094 307.1450 ENERGY: 1289 448.0872 737.1790 365.4458 48.8832 -2681.9231 -227.3884 0.0000 0.0000 1124.2288 -185.4876 306.6329 -177.5112 -176.9628 306.6329 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1290 451.8262 736.7914 365.9311 49.7176 -2681.7145 -224.4190 0.0000 0.0000 1117.0340 -184.8332 304.6705 -176.6349 -176.9526 304.6705 ENERGY: 1291 453.6378 733.5476 366.1884 50.0572 -2680.6949 -220.4249 0.0000 0.0000 1113.2553 -184.4335 303.6399 -176.1008 -176.9030 303.6399 ENERGY: 1292 447.5957 727.5747 366.1346 49.9721 -2678.4253 -215.9096 0.0000 0.0000 1118.2776 -184.7805 305.0097 -176.5646 -176.8783 305.0097 ENERGY: 1293 438.0107 719.9182 365.7432 49.6150 -2674.7695 -211.4084 0.0000 0.0000 1127.4489 -185.4419 307.5112 -177.4527 -176.8969 307.5112 ENERGY: 1294 434.0724 711.6628 365.0788 49.1742 -2670.0123 -207.3672 0.0000 0.0000 1131.7539 -185.6374 308.6854 -177.7274 -176.9093 308.6854 ENERGY: 1295 438.9738 703.3974 364.2805 48.8209 -2664.9538 -203.9948 0.0000 0.0000 1128.3054 -185.1706 307.7448 -177.1238 -176.8701 307.7448 ENERGY: 1296 446.4407 695.5329 363.5148 48.6748 -2660.7605 -201.1868 0.0000 0.0000 1123.1843 -184.5998 306.3480 -176.3776 -176.7972 306.3480 ENERGY: 1297 447.9774 688.9413 362.9181 48.7964 -2658.5299 -198.6775 0.0000 0.0000 1124.0022 -184.5720 306.5711 -176.3435 -176.7605 306.5711 ENERGY: 1298 441.9943 685.0891 362.5680 49.1963 -2658.8428 -196.2387 0.0000 0.0000 1131.1133 -185.1206 308.5106 -177.0679 -176.7996 308.5106 ENERGY: 1299 434.8657 685.4923 362.4846 49.8510 -2661.6080 -193.7741 0.0000 0.0000 1137.0030 -185.6855 310.1170 -177.8141 -176.8827 310.1170 TIMING: 1300 CPU: 10.5914, 0.0174174/step Wall: 11.5997, 0.017454/step, 0 hours remaining, 8248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1300 433.7620 690.9073 362.6545 50.7102 -2666.2354 -191.3557 0.0000 0.0000 1133.8196 -185.7375 309.2488 -177.8834 -176.9453 309.2488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1300 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 1300 WRITING VELOCITIES TO OUTPUT FILE AT STEP 1300 ========================================== WallClock: 12.064761 CPUTime: 10.679377 Memory: 8248 kB