# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 170975.31250 0.0000 0.0000 1 8.11451e+06
10 1080.11365 0.0970 1.7514 21 12614.7
20 489.80188 0.1070 1.0138 41 1992.36
30 325.50912 0.0261 0.2081 61 1931.35
40 258.05502 0.0297 0.2824 81 333.674
50 202.13545 0.0191 0.3056 101 125.88
60 167.98642 0.0308 0.3052 121 144.453
70 135.58392 0.0411 0.2908 141 82.6491
80 117.90586 0.0221 0.1229 161 59.1546
90 109.10470 0.0117 0.1140 182 25.2345
99 102.47512 0.0103 0.0850 201 25.6026
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 1117.87268 0.0000 0.0000 1 2156.4
10 1073.85693 0.0185 0.1111 21 2511.07
20 976.82758 0.0334 0.1528 41 3366.94
30 908.65308 0.0212 0.1032 61 2238.14
40 862.06708 0.0177 0.0970 81 1320.63
50 824.78082 0.0149 0.0902 101 1073.22
60 795.81976 0.0103 0.0649 121 787.634
70 774.62506 0.0108 0.0588 141 664.83
80 758.29523 0.0115 0.0607 161 482.587
90 744.75317 0.0090 0.0513 181 167.291
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 3868.45312 0.0000 0.0000 1 17351.5
4 3856.43628 0.0006 0.0090 9 1531.42
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 8284.38379 0.0000 0.0000 1 18656.8
10 8102.88135 0.0039 0.0265 23 29454.6
20 8006.92432 0.0137 0.0841 43 97149.8
30 7812.24316 0.0144 0.0886 63 103130
40 7633.28125 0.0115 0.0705 83 41587.2
50 7535.72168 0.0139 0.0800 103 37088.3
60 7439.38379 0.0062 0.0393 123 37946.6
70 7340.07520 0.0107 0.0615 143 29758
80 7262.38818 0.0043 0.0365 163 16627.1
90 7193.36230 0.0106 0.0866 183 16008.9
99 7123.58057 0.0121 0.0979 201 21187.2
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 7849.63379 0.0000 0.0000 1 40858.7
10 7737.47412 0.0062 0.0453 21 47547.5
20 7588.12500 0.0101 0.0813 41 52039.7
30 7469.28027 0.0138 0.1044 61 23405.2
40 7375.80127 0.0092 0.0723 81 24315
50 7308.63037 0.0041 0.0371 101 25675.7
60 7244.09961 0.0050 0.0430 121 25348.6
70 7182.70801 0.0047 0.0436 141 25060.8
80 7128.48779 0.0043 0.0327 161 7556.99
90 7106.45020 0.0010 0.0116 181 11921.9
91 7104.70166 0.0008 0.0094 183 6316.44
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 8201.24902 0.0000 0.0000 1 41684.7
10 8005.82471 0.0081 0.0627 21 81020.9
20 7801.83350 0.0117 0.0917 41 49286.3
30 7658.75098 0.0093 0.0623 61 34426.6
40 7545.52246 0.0071 0.0558 81 26940.1
50 7465.68896 0.0095 0.0832 101 25516.9
60 7393.10742 0.0071 0.0765 121 20581.2
70 7336.24512 0.0012 0.0164 141 5087.2
80 7277.57910 0.0051 0.0479 162 15081.8
90 7217.81006 0.0086 0.0833 182 19014.9
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 8049.26123 0.0000 0.0000 1 41316.1
10 7844.31494 0.0084 0.0811 21 63876.6
20 7673.69629 0.0078 0.0542 41 49291.7
30 7567.85693 0.0076 0.0479 61 33540.2
40 7488.01562 0.0075 0.0584 81 24309.4
50 7411.97559 0.0097 0.0922 101 27512.3
60 7342.81641 0.0108 0.0974 121 20787.9
70 7268.88965 0.0037 0.0347 141 23159.2
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 7503.59180 0.0000 0.0000 1 14332.8
8 7464.68994 0.0005 0.0090 17 6792.86
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 8959.17773 0.0000 0.0000 1 31235.4
10 8748.33789 0.0156 0.1491 22 250571
20 8318.77734 0.0105 0.0959 42 74014.9
30 8117.68066 0.0088 0.0748 62 40983.9
40 7977.01123 0.0052 0.0564 82 31248.6
50 7868.95166 0.0052 0.0507 102 32654.8
60 7788.34717 0.0007 0.0240 123 19908.7
70 7713.90137 0.0088 0.0889 143 25902.1
80 7644.32715 0.0096 0.0975 164 26130.3
90 7579.83496 0.0024 0.0300 185 20569.2
98 7548.13721 0.0026 0.0350 201 12413.4
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 10397.27246 0.0000 0.0000 1 378963
10 8990.80176 0.0052 0.0870 21 220658
20 8666.15723 0.0057 0.0428 41 119499
30 8511.05371 0.0029 0.0308 62 53153.3
40 8411.39648 0.0046 0.0625 82 57952.5
50 8317.26270 0.0050 0.0694 102 35370.8
60 8240.44629 0.0041 0.0684 122 32253.2
70 8176.11523 0.0046 0.0696 142 36418.3
80 8119.49365 0.0045 0.0446 162 26547.5
90 8070.07227 0.0064 0.0651 182 24589.3
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 9839.35156 0.0000 0.0000 1 799607
10 8876.56250 0.0037 0.0324 21 90477.7
20 8729.94434 0.0049 0.0631 41 64213.5
30 8650.41699 0.0024 0.0310 61 34738
40 8595.89355 0.0031 0.0434 81 27459.4
50 8553.63672 0.0026 0.0262 101 25380.3
60 8517.23242 0.0036 0.0418 121 30220.5
70 8479.16797 0.0028 0.0346 141 22480
80 8438.50488 0.0054 0.0728 161 38544.2
90 8404.22070 0.0026 0.0445 181 14973.3
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 9249.61523 0.0000 0.0000 1 1.15472e+06
10 8563.37500 0.0015 0.0440 21 59104.6
20 8534.38477 0.0023 0.0374 41 13727.6
22 8531.26074 0.0003 0.0050 45 4835.49
# Molecular dynamics simulation at 150.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 8531.26074 0.0000 0.0000 1176.90820 146.65778
10 15870.71387 0.0207 0.6755 4869.07568 606.74896
20 15751.04004 0.0253 0.6755 8492.82422 1058.31421
30 14338.47363 0.0209 0.6755 6133.84473 764.35535
40 14701.66797 0.0236 0.6755 7324.70654 912.75189
50 11415.94824 0.0186 0.6387 4625.21680 576.36102
60 12991.54102 0.0215 0.6755 6637.21143 827.08124
70 11295.25977 0.0172 0.6073 4880.16162 608.13043
80 12350.78320 0.0183 0.4133 4388.56250 546.87091
90 10834.09277 0.0162 0.5019 4200.00879 523.37469
100 12747.68652 0.0183 0.5918 5623.21387 700.72418
110 11605.79785 0.0161 0.4706 5071.59619 631.98560
120 12503.94824 0.0167 0.6755 5794.55518 722.07550
130 11005.92676 0.0144 0.5844 4554.18701 567.50983
140 12516.69043 0.0164 0.6755 6435.97900 802.00513
150 11144.24512 0.0142 0.5645 4538.26709 565.52600
160 13376.34375 0.0159 0.6095 6352.43750 791.59479
170 11363.07520 0.0142 0.6280 4707.28857 586.58820
180 12854.85645 0.0160 0.6755 6976.36279 869.34381
190 10697.36230 0.0138 0.6253 3842.16797 478.78314
200 12565.75195 0.0154 0.6755 5850.37061 729.03082
# Molecular dynamics simulation at 250.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 12565.75195 0.0000 0.0000 1203.72961 150.00008
10 11708.32324 0.0147 0.6626 5525.34326 688.52826
20 11578.51855 0.0148 0.4756 4761.01758 593.28357
30 10740.48730 0.0146 0.5136 4020.49097 501.00449
40 12924.80762 0.0156 0.6494 5593.77197 697.05536
50 11589.11523 0.0154 0.5581 5628.70654 701.40863
60 12582.66699 0.0163 0.5699 5862.59082 730.55365
70 11824.84961 0.0151 0.6318 5121.11572 638.15637
80 12965.03613 0.0160 0.6377 5852.39014 729.28247
90 12107.91504 0.0151 0.5185 4570.97461 569.60175
100 13041.29297 0.0160 0.5466 5382.22656 670.69409
110 11798.39746 0.0151 0.6364 5140.16895 640.53064
120 12149.61914 0.0159 0.5678 5377.73438 670.13434
130 10226.77246 0.0151 0.5355 4746.03662 591.41675
140 11048.85254 0.0165 0.5610 5637.20557 702.46777
150 11316.06250 0.0151 0.5501 4540.63916 565.82159
160 13013.42285 0.0168 0.5870 6260.19434 780.10010
170 11241.12305 0.0159 0.6478 5660.92041 705.42291
180 13244.91016 0.0168 0.6689 6569.86182 818.68860
190 13136.59766 0.0157 0.6360 5764.25439 718.29962
200 14077.52930 0.0167 0.5602 6348.33740 791.08386
# Molecular dynamics simulation at 400.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 14077.52930 0.0000 0.0000 2006.21570 250.00008
10 12518.08887 0.0163 0.6734 6321.47168 787.73602
20 12601.23828 0.0178 0.5948 6903.21484 860.22864
30 14368.79102 0.0172 0.6755 6326.30762 788.33862
40 13607.24609 0.0186 0.6246 6884.13477 857.85101
50 13944.87891 0.0178 0.6049 5846.26172 728.51880
60 11923.56152 0.0188 0.6327 6303.36230 785.47937
70 11899.95508 0.0183 0.6274 6003.46582 748.10846
80 13302.55664 0.0199 0.5475 6971.33154 868.71686
90 11316.69629 0.0187 0.6755 6372.73291 794.12384
100 11925.80371 0.0192 0.6755 7021.95752 875.02551
110 10825.21973 0.0174 0.4760 4816.62842 600.21338
120 11355.24219 0.0179 0.5121 5106.49121 636.33398
130 11336.46973 0.0183 0.5537 5508.28320 686.40234
140 13150.16504 0.0187 0.6178 5562.83350 693.20001
150 11571.88770 0.0184 0.4879 5236.80518 652.57275
160 12123.45020 0.0195 0.5847 5696.84473 709.89954
170 11835.29004 0.0186 0.5435 5213.01123 649.60773
180 13105.25293 0.0207 0.5996 6921.21289 862.47144
190 12135.30566 0.0192 0.5490 5799.86377 722.73706
200 12976.89355 0.0198 0.5363 6142.72949 765.46246
# Molecular dynamics simulation at 700.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 12976.89355 0.0000 0.0000 3209.94653 400.00031
10 12957.68066 0.0198 0.5903 6837.32568 852.01801
20 12589.62012 0.0202 0.5669 6200.49658 772.66101
30 15291.69922 0.0217 0.5922 8042.48926 1002.19678
40 15229.34668 0.0224 0.6711 7309.03418 910.79895
50 13150.69824 0.0217 0.4668 6126.23096 763.40656
60 12157.95215 0.0232 0.5600 6915.94727 861.81525
70 13040.10547 0.0236 0.6755 7526.33740 937.87769
80 14202.01758 0.0244 0.5479 6758.29980 842.17041
90 15216.87500 0.0252 0.5297 8213.19531 1023.46893
100 15481.15234 0.0258 0.6755 8681.81738 1081.86523
110 13810.56543 0.0240 0.5698 7039.87646 877.25842
120 14059.08105 0.0260 0.5629 8118.40820 1011.65723
130 13962.85840 0.0257 0.6418 9209.24219 1147.58911
140 14215.17969 0.0267 0.6755 10128.07715 1262.08765
150 12451.14062 0.0239 0.5328 6655.31641 829.33734
160 13598.03027 0.0253 0.5641 8309.44043 1035.46228
170 13491.40332 0.0246 0.6755 8024.87451 1000.00177
180 14844.71875 0.0258 0.6755 8128.60254 1012.92761
190 14977.38086 0.0250 0.5616 7750.93750 965.86572
200 13252.23340 0.0262 0.6320 8186.23828 1020.10974
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 13252.23340 0.0000 0.0000 5617.40283 700.00006
10 14674.30664 0.0248 0.5540 7127.92871 888.23090
20 14567.67676 0.0264 0.5590 8381.41895 1044.43176
30 15180.69238 0.0265 0.6619 7857.55664 979.15179
40 15745.72852 0.0292 0.6755 10283.28516 1281.42859
50 13945.35449 0.0273 0.4900 7518.07129 936.84760
60 15118.06738 0.0293 0.6755 10331.43555 1287.42871
70 14593.31445 0.0286 0.6187 8933.28320 1113.20105
80 14053.35840 0.0300 0.6290 10040.73438 1251.20361
90 15949.82324 0.0287 0.6496 8585.32324 1069.84082
100 17399.00195 0.0314 0.6251 10650.12012 1327.14087
110 14928.52148 0.0304 0.6159 9904.28516 1234.20032
120 14661.11230 0.0310 0.6357 9685.36523 1206.92004
130 16931.57031 0.0315 0.6755 10760.93359 1340.94958
140 14903.20215 0.0325 0.6578 10967.66992 1366.71167
150 14623.03613 0.0308 0.5629 8937.77734 1113.76111
160 15676.49805 0.0315 0.6755 9659.73047 1203.72571
170 14154.05859 0.0310 0.5765 8992.82910 1120.62122
180 15838.22656 0.0326 0.6532 10294.45215 1282.82007
190 14433.67871 0.0318 0.6669 9607.60840 1197.23059
200 15726.72266 0.0323 0.5691 9044.00195 1126.99805
# Molecular dynamics simulation at 1000.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 15726.72266 0.0000 0.0000 8024.86426 1000.00049
10 18572.75781 0.0338 0.6755 11832.96484 1474.53845
20 15938.01660 0.0338 0.6755 10346.05664 1289.25073
30 17391.66406 0.0357 0.6755 11553.50781 1439.71448
40 15168.06543 0.0363 0.6110 10702.07324 1333.61487
50 17783.11719 0.0366 0.5684 11061.26270 1378.37451
60 17112.16602 0.0380 0.6448 11306.23535 1408.90125
70 15524.30371 0.0392 0.6366 11839.98828 1475.41357
80 18410.76172 0.0395 0.5862 11322.03906 1410.87048
90 17925.30664 0.0405 0.5520 11644.22168 1451.01855
100 20123.27539 0.0419 0.6755 13305.71484 1658.06189
110 20044.16602 0.0436 0.6175 14150.24805 1763.30151
120 20767.26367 0.0442 0.5637 13006.50488 1620.77649
130 19405.28906 0.0456 0.5160 13619.64160 1697.18115
140 21219.18164 0.0461 0.5753 14393.89551 1793.66309
150 20506.00977 0.0485 0.6508 15751.23730 1962.80518
160 22909.94531 0.0490 0.6755 16276.01660 2028.19934
170 21614.28320 0.0512 0.5795 17149.03906 2136.98901
180 22254.97266 0.0508 0.5858 15633.98926 1948.19458
190 22589.87695 0.0525 0.5790 17209.66992 2144.54443
200 23435.87305 0.0532 0.6755 16790.56055 2092.31812
210 20773.40625 0.0477 0.5516 14543.70117 1812.33069
220 20233.42383 0.0488 0.5790 15404.56836 1919.60583
230 20741.81836 0.0504 0.5520 15826.72363 1972.21167
240 23034.95703 0.0507 0.5966 15949.55371 1987.51794
250 22198.92383 0.0537 0.6755 18693.07031 2329.39502
260 23069.34570 0.0538 0.5817 17628.98047 2196.79590
270 23443.44922 0.0551 0.6755 18396.85156 2292.48242
280 25690.97266 0.0563 0.6503 18423.42578 2295.79395
290 24799.81055 0.0575 0.6755 19074.26758 2376.89722
300 26255.88672 0.0590 0.6275 19864.86328 2475.41553
310 26200.62500 0.0617 0.6624 23096.93555 2878.17285
320 26108.08008 0.0614 0.6748 20882.22070 2602.19116
330 27317.24609 0.0642 0.6225 23690.06836 2952.08472
340 27431.31836 0.0655 0.6045 24063.35352 2998.60083
350 28426.64453 0.0673 0.6755 25377.85547 3162.40454
360 26911.74414 0.0671 0.5409 24029.55859 2994.38965
370 29185.51562 0.0680 0.5791 23883.08789 2976.13745
380 29152.93945 0.0720 0.5822 26665.93164 3322.91528
390 31240.45898 0.0726 0.6755 27386.37695 3412.69189
400 32313.61523 0.0744 0.6755 29457.66211 3670.80054
410 25838.55078 0.0615 0.6231 20773.17969 2588.60327
420 24415.39648 0.0633 0.5516 22112.80078 2755.53711
430 29521.70312 0.0646 0.5670 22830.73828 2845.00122
440 29081.56250 0.0654 0.6582 22972.63086 2862.68286
450 27714.60742 0.0673 0.5737 24026.27344 2993.98022
460 29789.45898 0.0674 0.6149 23287.58008 2901.92969
470 28246.74805 0.0703 0.6755 26604.23438 3315.22705
480 34160.54297 0.0717 0.6741 27194.44922 3388.77539
490 31698.90234 0.0740 0.6401 28743.57812 3581.81665
500 31376.45117 0.0734 0.5963 26834.29688 3343.89575
510 34167.35156 0.0744 0.5610 27433.85742 3418.60864
520 32605.10547 0.0740 0.6755 26053.38477 3246.58423
530 33906.19922 0.0778 0.5837 29509.72070 3677.28784
540 34313.07812 0.0795 0.6755 31495.33789 3924.72095
550 35770.64844 0.0798 0.6755 30960.44531 3858.06665
560 34227.62891 0.0799 0.6755 30641.00000 3818.25952
570 33344.30078 0.0804 0.5965 29331.04688 3655.02271
580 33100.85156 0.0822 0.6755 31384.03711 3910.85156
590 36431.48438 0.0845 0.6755 33064.85547 4120.30273
600 37400.53125 0.0856 0.6755 33972.60938 4233.42041
# Molecular dynamics simulation at 800.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 37400.53125 0.0000 0.0000 8024.86426 1000.00049
10 26836.34961 0.0702 0.5412 23197.42773 2890.69556
20 32440.57031 0.0716 0.6755 25013.17578 3116.96094
30 31218.76953 0.0761 0.6755 30826.45312 3841.36938
40 31094.84961 0.0755 0.6409 28057.82031 3496.36230
50 33660.25781 0.0758 0.6025 27262.06641 3397.20142
60 31957.18555 0.0778 0.6618 29603.15430 3688.93066
70 32431.80273 0.0794 0.6755 31286.51758 3898.69922
80 34085.13672 0.0802 0.6311 30322.97852 3778.63013
90 34889.82031 0.0818 0.6243 31515.58789 3927.24438
100 32926.92188 0.0835 0.6755 33161.76172 4132.37842
110 39736.62500 0.0834 0.6396 32602.04883 4062.63135
120 36613.21094 0.0840 0.5740 31850.94336 3969.03394
130 37121.51562 0.0870 0.6347 35341.66406 4404.02246
140 39449.21094 0.0876 0.6755 35336.44531 4403.37207
150 37698.21484 0.0889 0.6755 36231.86328 4514.95264
160 41639.82422 0.0912 0.6755 38667.70312 4818.48926
170 41735.63672 0.0922 0.6050 38480.91406 4795.21289
180 41784.03516 0.0931 0.6755 38130.54688 4751.55273
190 40524.87500 0.0940 0.5675 37625.25000 4688.58643
200 43997.44531 0.0951 0.5891 39311.39062 4898.70068
210 32256.96094 0.0754 0.5122 26883.22461 3349.99292
220 30877.75586 0.0775 0.6437 28300.26172 3526.57373
230 32723.00781 0.0794 0.6531 30123.28320 3753.74536
240 34784.33984 0.0781 0.5484 27018.22656 3366.81567
250 33731.14844 0.0817 0.6039 31336.87695 3904.97461
260 34093.89844 0.0835 0.6630 32362.31445 4032.75732
270 37567.22266 0.0843 0.6755 32655.67188 4069.31348
280 40396.24219 0.0843 0.5994 32987.96875 4110.72168
290 39239.14453 0.0891 0.6618 37529.73438 4676.68359
300 38953.94141 0.0881 0.6755 36436.47656 4540.44971
310 40486.64844 0.0891 0.6217 36713.14062 4574.92578
320 42211.34375 0.0908 0.6755 38652.62109 4816.60986
330 42860.21094 0.0911 0.6560 36689.32812 4571.95850
340 42933.51953 0.0911 0.6538 36054.36719 4492.83398
350 45868.34766 0.0938 0.6735 39424.39453 4912.78271
360 43307.34766 0.0951 0.6285 40360.54297 5029.43848
370 46606.44531 0.0962 0.6755 40291.05859 5020.77979
380 44179.21875 0.0969 0.5733 40393.12500 5033.49902
390 45110.64844 0.0977 0.6226 41455.20312 5165.84717
400 46177.46875 0.0997 0.6309 42590.63281 5307.33643
410 32763.00977 0.0793 0.5899 29417.31055 3665.77222
420 34607.12109 0.0800 0.6755 30462.73047 3796.04492
430 33403.57812 0.0821 0.6755 31510.79102 3926.64673
440 37021.76562 0.0835 0.6755 32778.14062 4084.57446
450 38688.86328 0.0843 0.6172 33128.66016 4128.25391
460 40577.58594 0.0842 0.6755 33014.75391 4114.05957
470 38679.83984 0.0876 0.6755 36026.34766 4489.34277
480 37065.21484 0.0890 0.6755 37092.84375 4622.24170
490 39552.11328 0.0892 0.5824 36170.53516 4507.31006
500 40084.76172 0.0916 0.6755 38996.89062 4859.51025
510 42703.43750 0.0927 0.6755 38383.37109 4783.05762
520 43243.37891 0.0952 0.6755 39835.05469 4963.95605
530 43605.99609 0.0943 0.6392 37525.19141 4676.11768
540 43446.32031 0.0961 0.6319 40319.72656 5024.35254
550 44898.59766 0.0985 0.6755 41616.95312 5186.00342
560 45050.85156 0.0992 0.6755 43588.86719 5431.72900
570 48222.09766 0.1018 0.6755 45522.53516 5672.68896
580 47606.16406 0.1029 0.6755 45287.58203 5643.41064
590 48126.12500 0.1030 0.5698 43775.30078 5454.96094
600 48149.73047 0.1048 0.6755 46211.96094 5758.60010
# Molecular dynamics simulation at 600.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 48149.73047 0.0000 0.0000 6419.88574 799.99969
10 36049.84375 0.0829 0.6100 31516.42383 3927.34863
20 35350.46094 0.0837 0.6755 32507.19922 4050.81177
30 37516.05859 0.0851 0.6260 32915.56250 4101.69922
40 38971.10547 0.0859 0.6650 32960.18750 4107.25977
50 38817.22266 0.0871 0.6054 34730.65625 4327.88281
60 40793.62500 0.0883 0.5672 34197.53906 4261.44971
70 43388.55469 0.0900 0.6228 36410.83594 4537.25488
80 42658.20312 0.0916 0.6755 37576.03125 4682.45312
90 46023.89062 0.0947 0.6755 41596.66797 5183.47559
100 41820.60547 0.0961 0.6755 40447.48047 5040.27197
110 45707.89844 0.0972 0.6514 42145.05859 5251.81201
120 44473.10938 0.0981 0.6691 42228.62109 5262.22510
130 45155.47656 0.0983 0.6200 41018.85156 5111.47217
140 44577.48828 0.0998 0.6119 41231.17969 5137.93115
150 46565.34766 0.1017 0.6254 43117.37109 5372.97461
160 47676.76562 0.1029 0.6028 44657.69922 5564.91895
170 47471.48047 0.1043 0.6729 46738.24609 5824.18164
180 52074.58984 0.1042 0.6755 45182.58594 5630.32666
190 50462.17578 0.1060 0.6709 47168.71094 5877.82324
200 47083.41797 0.1075 0.6739 47889.67969 5967.66504
210 32028.79102 0.0807 0.6277 27832.13086 3468.23853
220 32712.21875 0.0826 0.5516 29430.12500 3667.36914
230 38254.71875 0.0847 0.6038 31264.61719 3895.97021
240 36383.27344 0.0889 0.6014 34847.79297 4342.47949
250 39215.17188 0.0880 0.6545 33967.02344 4232.72461
260 43251.83203 0.0899 0.6755 36854.82812 4592.58203
270 41608.61719 0.0941 0.6755 40838.63672 5089.01514
280 42117.23438 0.0933 0.6755 38876.54297 4844.51318
290 44543.18750 0.0949 0.6755 40647.77734 5065.23193
300 47379.25781 0.0961 0.6414 41878.11719 5218.54785
310 43035.02734 0.0980 0.6755 42858.76953 5340.74951
320 45521.42578 0.0995 0.6010 42500.29688 5296.07910
330 45620.57812 0.1023 0.6466 46082.03125 5742.40918
340 49598.35938 0.1016 0.6743 44800.55859 5582.72119
350 49264.63672 0.1031 0.6333 45890.25000 5718.51074
360 47620.45312 0.1054 0.6755 47517.55078 5921.29297
370 54641.30469 0.1059 0.6755 48007.78906 5982.38330
380 56617.49219 0.1117 0.6755 54428.91797 6782.53760
390 52963.91797 0.1098 0.6476 50719.60156 6320.30957
400 54947.66797 0.1112 0.6281 51847.31250 6460.83691
410 37398.43750 0.0856 0.5513 32370.04102 4033.72021
420 35340.11719 0.0886 0.6755 36127.70312 4501.97266
430 36756.10156 0.0902 0.6755 36719.89844 4575.76807
440 41693.20703 0.0911 0.6290 36743.23828 4578.67627
450 39758.81250 0.0924 0.6755 38982.96484 4857.77490
460 41372.83984 0.0931 0.6374 39228.04688 4888.31543
470 44449.76172 0.0927 0.6710 38172.75781 4756.81250
480 43428.90234 0.0966 0.6755 41823.36328 5211.72461
490 46100.12500 0.0976 0.6755 42460.57422 5291.12939
500 44142.59766 0.0984 0.6755 41745.28516 5201.99512
510 48841.86719 0.0985 0.6755 41815.64453 5210.76270
520 49149.82812 0.1003 0.6724 43457.70312 5415.38428
530 49440.21094 0.1013 0.6074 43730.65234 5449.39746
540 49366.10938 0.1036 0.6699 45955.95703 5726.69873
550 53034.62109 0.1059 0.6397 48080.48047 5991.44141
560 56252.05078 0.1070 0.6289 48479.68750 6041.18750
570 54620.80469 0.1085 0.6738 50320.75781 6270.60840
580 57255.99609 0.1097 0.6755 50772.12500 6326.85449
590 52838.61328 0.1108 0.5691 50363.72266 6275.96240
600 56954.95312 0.1131 0.6023 52788.19531 6578.08252
# Molecular dynamics simulation at 500.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 56954.95312 0.0000 0.0000 4814.91797 600.00024
10 42371.03125 0.0897 0.6101 36262.41797 4518.75977
20 39320.96875 0.0901 0.6754 36941.01953 4603.32227
30 41680.75391 0.0921 0.6755 38566.51172 4805.87939
40 43661.60547 0.0948 0.6755 41274.65625 5143.34863
50 47228.53125 0.0951 0.6700 40633.50000 5063.45264
60 48053.85938 0.0973 0.6755 42491.37500 5294.96729
70 44646.86719 0.0976 0.6754 41599.02734 5183.76953
80 48561.40234 0.0993 0.6663 43074.79297 5367.66895
90 44194.85547 0.0983 0.5809 41276.00391 5143.51660
100 46813.07031 0.1027 0.6755 46363.94531 5777.53906
110 51291.17578 0.1019 0.5877 43478.36328 5417.95898
120 50412.87891 0.1049 0.6619 46700.08203 5819.42627
130 52287.66016 0.1065 0.6025 47629.81641 5935.28271
140 48941.57812 0.1075 0.6755 48190.22656 6005.11719
150 52838.12891 0.1094 0.6755 51480.80078 6415.16455
160 57145.63281 0.1114 0.6755 51000.85156 6355.35693
170 56112.92188 0.1125 0.6755 51810.77344 6456.28369
180 59242.08984 0.1158 0.6605 55271.32031 6887.51172
190 60310.07031 0.1172 0.6704 56366.41016 7023.97412
200 61939.65625 0.1201 0.6755 59646.16016 7432.67285
210 39950.59766 0.0925 0.6755 37689.78516 4696.62793
220 39217.28516 0.0927 0.5990 37990.21484 4734.06543
230 46559.24219 0.0934 0.6755 38541.14062 4802.71777
240 46609.59766 0.0967 0.6755 41038.94922 5113.97656
250 47335.96484 0.0985 0.6755 42682.33594 5318.76367
260 50037.56250 0.0997 0.6274 43390.04297 5406.95312
270 48871.48047 0.1014 0.6289 44876.78906 5592.22070
280 50260.86328 0.1035 0.6587 45937.76953 5724.43213
290 51317.15625 0.1059 0.6755 49228.14453 6134.45508
300 51056.91797 0.1074 0.6755 49628.87500 6184.39111
310 53202.62109 0.1079 0.6755 49709.11328 6194.38965
320 53563.96094 0.1099 0.6755 51696.17969 6442.00342
330 56008.31250 0.1108 0.6755 52667.54297 6563.04785
340 56760.52734 0.1126 0.6755 52946.51562 6597.81152
350 58946.80859 0.1139 0.6755 53980.98047 6726.71875
360 58025.76172 0.1151 0.6755 54482.99609 6789.27637
370 57093.10938 0.1156 0.6313 54009.63281 6730.28955
380 58175.37109 0.1172 0.6755 55148.48438 6872.20508
390 60857.28906 0.1206 0.6755 59311.23047 7390.93604
400 61147.98047 0.1220 0.6633 58610.38672 7303.60205
410 40653.96875 0.0921 0.5902 36214.85156 4512.83252
420 43373.22266 0.0942 0.6516 38761.58984 4830.18848
430 43786.22266 0.0978 0.6755 42726.53906 5324.27197
440 48567.38672 0.0993 0.6755 42658.92578 5315.84668
450 45304.45312 0.1028 0.6755 46249.55078 5763.28418
460 48524.17578 0.1003 0.6751 42890.03516 5344.64551
470 48210.61719 0.1023 0.5884 44645.17969 5563.35889
480 49551.53125 0.1062 0.6755 47818.04688 5958.73877
490 50385.00391 0.1077 0.6686 49697.55078 6192.94873
500 48313.26172 0.1077 0.6608 48454.33984 6038.02881
510 50526.60547 0.1097 0.6542 49619.50391 6183.22314
520 56943.97656 0.1101 0.6755 49306.35938 6144.20166
530 58385.51172 0.1138 0.6755 53513.52344 6668.46777
540 62003.99219 0.1138 0.6755 52823.24609 6582.45068
550 58281.18359 0.1178 0.6651 55569.56641 6924.67725
560 61118.57812 0.1179 0.6747 55920.03906 6968.35059
570 60878.77734 0.1192 0.6567 57310.55078 7141.62598
580 59079.73828 0.1209 0.6461 57930.97266 7218.93848
590 63243.51172 0.1203 0.6466 56333.50000 7019.87305
600 60349.55078 0.1215 0.5824 56666.19922 7061.33154
# Molecular dynamics simulation at 400.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 60349.55078 0.0000 0.0000 4012.43384 500.00046
10 40611.28906 0.0937 0.6275 36647.82422 4566.78662
20 46892.44141 0.0963 0.6755 39791.67578 4958.55078
30 47026.80469 0.0974 0.6755 40923.41016 5099.57910
40 45129.75000 0.1002 0.6685 42806.31641 5334.21338
50 43707.10938 0.1030 0.6755 44803.25391 5583.05713
60 47980.22266 0.1025 0.6755 44367.21875 5528.72168
70 47449.42969 0.1049 0.6699 47116.01172 5871.25635
80 53366.27344 0.1049 0.6080 45906.19531 5720.49756
90 50869.98438 0.1097 0.6755 51348.37500 6398.66260
100 53047.75000 0.1087 0.6755 49194.30859 6130.23877
110 53592.17578 0.1111 0.6755 51201.54688 6380.36621
120 56224.87891 0.1124 0.5865 52068.49609 6488.39893
130 57323.20703 0.1130 0.6755 51579.16406 6427.42188
140 56420.91016 0.1148 0.6163 53892.27734 6715.66553
150 53409.41797 0.1171 0.6755 55314.99219 6892.95361
160 60031.63281 0.1188 0.6755 57498.23828 7165.01416
170 58017.03906 0.1190 0.6266 56270.92969 7012.07568
180 59461.05859 0.1191 0.6755 56608.46484 7054.13721
190 60166.57812 0.1208 0.6329 56709.77344 7066.76123
200 58802.96875 0.1223 0.5909 58522.60547 7292.66357
210 42823.89062 0.0934 0.6755 36343.47656 4528.86084
220 41920.83203 0.0947 0.5835 37267.89844 4644.05566
230 45039.55078 0.0973 0.6749 40042.97266 4989.86523
240 45878.69922 0.1026 0.6755 45262.57031 5640.29395
250 50341.64453 0.1005 0.5585 42345.69531 5276.81396
260 50128.43750 0.1040 0.6755 45157.80078 5627.23828
270 47714.86328 0.1042 0.6217 45137.73047 5624.73730
280 50744.37109 0.1063 0.6223 47439.15234 5911.52393
290 55223.44922 0.1109 0.6755 53937.82812 6721.34180
300 55488.41797 0.1091 0.6755 50078.02344 6240.36084
310 56755.91406 0.1132 0.6755 54674.60938 6813.15381
320 55167.36719 0.1137 0.6186 53218.40625 6631.69238
330 57196.94922 0.1140 0.6402 53652.39844 6685.77344
340 57376.51172 0.1150 0.6755 53422.82422 6657.16553
350 57575.37891 0.1180 0.6755 56853.16406 7084.62988
360 61405.81641 0.1178 0.6270 55382.01172 6901.30518
370 61956.43359 0.1191 0.6755 56629.03125 7056.69971
380 64839.86328 0.1228 0.6349 60533.65234 7543.26562
390 63922.66016 0.1236 0.6238 60958.26562 7596.17773
400 62436.28906 0.1239 0.6755 60572.53125 7548.11035
410 43878.91797 0.0951 0.6755 38891.05469 4846.32178
420 44497.45703 0.0989 0.6166 42331.76172 5275.07764
430 47203.28516 0.0992 0.6662 41797.37891 5208.48682
440 47633.35547 0.1016 0.6755 44445.91797 5538.52832
450 56965.42969 0.1043 0.6659 47534.87891 5923.45264
460 50988.98438 0.1069 0.6755 50134.37109 6247.38232
470 55791.31250 0.1062 0.6755 48367.73438 6027.23682
480 54839.18750 0.1092 0.6755 50359.71484 6275.46289
490 55851.61328 0.1127 0.6755 54034.84375 6733.43115
500 55125.33984 0.1116 0.5990 50572.20312 6301.94189
510 55360.77344 0.1144 0.6755 54975.80859 6850.68701
520 56964.43359 0.1136 0.6388 52815.00000 6581.42285
530 61531.16016 0.1167 0.6755 55760.23438 6948.43652
540 61165.38281 0.1184 0.6503 58147.87109 7245.96680
550 60888.68359 0.1190 0.6755 56734.96484 7069.90039
560 63743.10156 0.1213 0.6755 60215.75391 7503.65137
570 65046.22266 0.1238 0.6755 62282.11328 7761.14600
580 63933.58984 0.1250 0.6755 61935.52344 7717.95654
590 68208.25781 0.1270 0.6187 64230.32812 8003.91846
600 70130.38281 0.1290 0.6755 67105.35156 8362.18262
# Molecular dynamics simulation at 300.00 K
# Step Current energy Av shift Mx shift Kinetic energy Kinetic temp.
0 70130.38281 0.0000 0.0000 3209.94507 400.00012
10 48214.90234 0.1000 0.6314 42487.42969 5294.47607
20 44803.21094 0.1011 0.6755 43438.49609 5412.99072
30 50119.25000 0.1042 0.6628 46411.85547 5783.50928
40 55755.07812 0.1067 0.6755 49088.76953 6117.08691
50 54667.31250 0.1064 0.5965 47605.21875 5932.21777
60 57257.94531 0.1096 0.6755 51410.33203 6406.38330
70 56314.80859 0.1101 0.5534 49864.33594 6213.73242
80 57452.14844 0.1156 0.6755 57210.26172 7129.12842
90 57796.25781 0.1153 0.6755 55669.61719 6937.14453
100 59063.25000 0.1187 0.6755 57758.67969 7197.46826
110 62984.83203 0.1188 0.6755 57822.16797 7205.37988
120 66350.72656 0.1195 0.6494 58003.99219 7228.03760
130 61688.79297 0.1208 0.6755 59398.80469 7401.84912
140 63976.28906 0.1240 0.6229 62818.82031 7828.02637
150 69259.01562 0.1227 0.6755 60633.18750 7555.66895
160 64311.51953 0.1268 0.6755 63432.10156 7904.44922
170 65610.59375 0.1270 0.6755 64029.78516 7978.92822
180 67579.66406 0.1306 0.6755 67747.73438 8442.23242
190 66444.31250 0.1285 0.6583 64647.48047 8055.90088
200 65540.58594 0.1304 0.6330 65611.51562 8176.03223
210 43939.33594 0.0985 0.6755 40941.49609 5101.83301
220 42724.58203 0.1018 0.6755 43992.50391 5482.02734
230 48952.66797 0.1030 0.6697 44549.83594 5551.47803
240 48809.81250 0.1050 0.6755 46050.81641 5738.51953
250 51416.53125 0.1091 0.6755 51112.35156 6369.25098
260 53873.12500 0.1110 0.5939 52218.39453 6507.07812
270 53744.46875 0.1098 0.5667 50075.22266 6240.01172
280 56114.35156 0.1118 0.6755 52242.09766 6510.03174
290 56638.35547 0.1153 0.6755 55281.18359 6888.74072
300 58256.46484 0.1169 0.6649 55980.62500 6975.90039
310 64893.50391 0.1170 0.6265 56074.00391 6987.53662
320 61403.75000 0.1210 0.6375 59945.79297 7470.01074
330 60782.62891 0.1217 0.6590 58720.25781 7317.29346
340 66403.96875 0.1259 0.6755 65265.00391 8132.85205
350 65615.07812 0.1276 0.6755 65275.70312 8134.18555
360 67434.91406 0.1289 0.6755 67219.83594 8376.44922
370 70583.75781 0.1293 0.6755 65702.78906 8187.40576
380 65641.75781 0.1314 0.6755 68173.11719 8495.24023
390 68289.35156 0.1311 0.6755 65579.67188 8172.06396
400 69336.07031 0.1338 0.6755 68873.20312 8582.47949
410 45817.61328 0.1014 0.5777 41867.62109 5217.23975
420 47748.36328 0.1067 0.6755 48133.06250 5997.99365
430 51607.78906 0.1060 0.6755 47397.03125 5906.27490
440 53703.91406 0.1085 0.6755 48547.92188 6049.69043
450 51574.07812 0.1077 0.6743 47125.33594 5872.41797
460 53847.68359 0.1104 0.6755 50214.39453 6257.35449
470 59411.06641 0.1120 0.6755 52685.56250 6565.29346
480 59024.94531 0.1157 0.6755 55246.61719 6884.43359
490 57530.71094 0.1182 0.6755 57668.42578 7186.22168
500 59537.52734 0.1168 0.6163 54242.50000 6759.30762
510 62882.92578 0.1196 0.6755 59466.33594 7410.26416
520 65430.31641 0.1215 0.6755 59776.35547 7448.89648
530 64451.91797 0.1243 0.6755 61846.85156 7706.90674
540 62108.24609 0.1232 0.6551 58838.41406 7332.01709
550 63284.45703 0.1264 0.6755 61504.32812 7664.22412
560 62799.55469 0.1283 0.6755 63670.56250 7934.16455
570 64698.20703 0.1277 0.6755 62604.56641 7801.32764
580 64195.00000 0.1326 0.6755 67177.87500 8371.22070
590 69871.14062 0.1312 0.6461 65937.79688 8216.69043
600 69434.08594 0.1334 0.6755 67516.32031 8413.39453
# Conjugate gradients optimization
# Step Current energy Av shift Mx shift Funcs Gradient
0 69434.08594 0.0000 0.0000 1 1.4353e+08
10 9959.60938 0.0299 0.2069 21 1.33365e+06
20 6771.38770 0.0274 0.1193 41 493058
30 5412.22705 0.0197 0.0869 61 258309
40 4668.40283 0.0135 0.0896 82 116279
50 4214.79980 0.0076 0.0590 103 39638.2
60 3922.31104 0.0106 0.0915 123 78495.8
70 3694.24829 0.0109 0.0898 143 44988.3
80 3506.38696 0.0098 0.0940 163 35878.7
90 3374.54370 0.0066 0.0698 183 25512.6
99 3297.17090 0.0019 0.0168 201 12188.5