GRRM 23 January 23, 2023 Saddle wB97XD def2svpp 0 1 1 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7015,-1.8282,2.7063;-2.4818,-2.8152,3.1494;-2.5311,-1.0676,3.4881;-1.9662,-1.6415,1.905;-4.1275,-1.7711,2.1601;-4.2004,-2.426,1.2732;-4.3416,-.747,1.7999;-5.2188,-2.1946,3.1478;-5.0723,-3.2475,3.4461;-6.1954,-2.1448,2.636;-5.3055,-1.3391,4.4219;-6.2624,-1.5638,4.9309;-5.3067,-.2655,4.1694;-4.2174,-1.6275,5.4191;-2.0736,-.872,6.5239;-1.5917,-1.5241,5.7713;-2.0344,-1.4434,7.4684;-1.2824,.4323,6.629;-1.8173,1.1425,7.2873;-1.2515,.9079,5.6309;.1447,.2538,7.1492;.6974,1.2011,7.0066;.6682,-.5023,6.5326;.2293,-.1456,8.624;-.293,-1.1053,8.7861;-.3148,.6044,9.2297;1.6647,-.2644,9.129;2.2074,.6916,9.0182;1.6944,-.547,10.1952;2.2223,-1.0316,8.5626;-4.0393,-2.8642,5.7411;-3.9586,-2.8613,6.8428;-3.521,-.6341,6.1224;-3.7734,.3923,5.8311;-4.1455,2.4095,9.5853;-4.5961,2.1223,10.5518;-4.4854,3.4311,9.3443;-3.0501,2.4429,9.726;-4.5232,1.4217,8.4838;-5.6194,1.4304,8.3369;-4.0825,1.7613,7.5304;-4.0653,.0018,8.7994;-4.4994,-.3125,9.7683;-2.9716,-.0487,8.94;-4.5022,-1.0901,7.837;-4.1195,-2.2835,8.0864;-5.5461,-.9383,7.4714; -739.265224373153 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.018587048014 0.001784982315 0.031805244518 0.006032348478 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134894203 0.000031979 0.000108682 0.000169418 0.000209932 0.000344993 0.000488929 0.000708898 0.000809952 0.001337901 0.002414454 0.002615879 0.002832297 0.003022833 0.003518246 0.004075177 0.005958868 0.006269767 0.006863571 0.007068641 0.008272780 0.010068780 0.010644175 0.013874133 0.014953714 0.019217961 0.020398106 0.022217926 0.026910837 0.029016638 0.030468178 0.033509780 0.035478196 0.038790262 0.039770120 0.039921101 0.042490505 0.044881291 0.046451435 0.049635728 0.050922871 0.051254336 0.052290509 0.052664299 0.053510897 0.055375650 0.056111019 0.059543748 0.065364866 0.066025124 0.067032358 0.069615054 0.071404335 0.073822351 0.076467104 0.077539221 0.079029389 0.081292320 0.082493960 0.090119147 0.091800535 0.094136241 0.094796217 0.103763982 0.106360272 0.111432790 0.112651105 0.115003620 0.116995133 0.117362867 0.117900171 0.124908804 0.131279028 0.135103796 0.141301119 0.144217466 0.149276165 0.153482257 0.154752131 0.160060420 0.169468628 0.179091147 0.184609777 0.188677233 0.194362307 0.199391511 0.205637815 0.215242079 0.223520269 0.231886724 0.257021598 0.281814334 0.292928444 0.308179386 0.345186562 0.357334329 0.390146968 0.407750252 0.477211022 0.531067500 0.554034491 0.571741330 0.607340844 0.610566328 0.641527625 0.699491117 0.753228204 0.757206373 0.768476847 0.773625603 0.776086021 0.779891221 0.782077507 0.791473763 0.793289269 0.797584818 0.807737945 0.810050924 0.825622946 0.827921067 0.851316895 0.853736856 0.855942476 0.876142333 0.877918968 0.899159976 0.902466142 0.907260679 0.914410464 0.922565131 0.929352588 0.936778196 1.042462675 1.075510461 1.284740461 2 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7002,-1.8286,2.7052;-2.4814,-2.8151,3.1498;-2.5268,-1.0674,3.4854;-1.967,-1.6448,1.9012;-4.128,-1.7698,2.1632;-4.2033,-2.4248,1.2764;-4.3418,-.7456,1.803;-5.2192,-2.1931,3.1516;-5.0708,-3.2457,3.4502;-6.1949,-2.1455,2.638;-5.3126,-1.3382,4.4261;-6.2688,-1.57,4.933;-5.3199,-.2649,4.172;-4.2158,-1.6194,5.4163;-2.0713,-.869,6.5217;-1.581,-1.5284,5.7803;-2.0444,-1.4352,7.4702;-1.2785,.4337,6.6292;-1.8148,1.1438,7.2868;-1.2471,.9091,5.6312;.1475,.2548,7.1503;.7006,1.2019,7.0086;.6707,-.5014,6.5337;.2305,-.1455,8.6248;-.2921,-1.1054,8.7857;-.314,.6043,9.2304;1.6656,-.2647,9.1303;2.2082,.6913,9.0196;1.6952,-.5477,10.1964;2.2229,-1.0316,8.5634;-4.0349,-2.8597,5.7418;-3.9645,-2.8532,6.8424;-3.5061,-.6252,6.0906;-3.759,.4022,5.8056;-4.146,2.4072,9.5831;-4.5969,2.1225,10.5503;-4.4855,3.4286,9.3406;-3.0507,2.4411,9.724;-4.5245,1.4173,8.4832;-5.6206,1.4279,8.3361;-4.0828,1.7534,7.5292;-4.0684,-.0027,8.8041;-4.4935,-.3048,9.7817;-2.9735,-.0562,8.9349;-4.5196,-1.1008,7.8588;-4.124,-2.287,8.0819;-5.5547,-.9486,7.4732; -739.265209554446 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.002809971431 0.000410609958 0.029557851038 0.008421769732 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.133865728 0.000031451 0.000105253 0.000169418 0.000226276 0.000347538 0.000495587 0.000708637 0.000815088 0.001337905 0.002410600 0.002772032 0.002838468 0.003019698 0.003521244 0.004084136 0.005981101 0.006286682 0.006877530 0.007202784 0.008345034 0.010063075 0.010689886 0.014081128 0.015025880 0.019350113 0.020711786 0.022310483 0.026919125 0.029076079 0.030505272 0.033527417 0.035477838 0.038786060 0.039817133 0.039998919 0.042846796 0.044906516 0.046714299 0.049674181 0.050986893 0.051253369 0.052299211 0.052785994 0.053505635 0.055380727 0.056113236 0.059623519 0.065370007 0.066023515 0.067057806 0.069644669 0.071403236 0.073820583 0.076471362 0.077537718 0.079028953 0.081292527 0.082494242 0.090156395 0.091810788 0.094151464 0.094866989 0.103774280 0.106465472 0.111431125 0.112654947 0.115076718 0.117006606 0.117354781 0.117897836 0.125142621 0.131360157 0.135121266 0.141300191 0.144421334 0.149422747 0.153519094 0.154816520 0.160060351 0.169470992 0.179115273 0.184636763 0.188681050 0.194392265 0.199428420 0.205669488 0.215240407 0.223593399 0.231938927 0.257173318 0.281981250 0.293319356 0.308214748 0.345382076 0.357543100 0.390158335 0.407872121 0.477219071 0.531093310 0.554035224 0.571773626 0.607349410 0.610589644 0.641573716 0.699510205 0.753241178 0.757212341 0.768477903 0.773712274 0.776098387 0.779891189 0.782105166 0.791522423 0.793290107 0.797586742 0.807795300 0.810051118 0.825627441 0.827969923 0.851421480 0.853736841 0.855970821 0.876165317 0.877939751 0.899160755 0.902479722 0.907479451 0.914440337 0.922576970 0.929389493 0.936812703 1.042536448 1.075521884 1.284921979 3 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7024,-1.832,2.6993;-2.4879,-2.8184,3.1462;-2.516,-1.0695,3.4751;-1.9746,-1.6578,1.8881;-4.1342,-1.7641,2.1674;-4.2167,-2.4137,1.2773;-4.346,-.7371,1.8143;-5.2229,-2.1907,3.157;-5.0694,-3.2425,3.4559;-6.1991,-2.1476,2.6436;-5.3201,-1.3394,4.4331;-6.2697,-1.5882,4.9451;-5.3465,-.2652,4.1826;-4.211,-1.6137,5.413;-2.0659,-.8592,6.5202;-1.5683,-1.5289,5.7925;-2.0522,-1.4167,7.4741;-1.2682,.4407,6.6287;-1.8047,1.1537,7.2833;-1.2303,.9149,5.6302;.1558,.2583,7.155;.711,1.205,7.0177;.6804,-.4969,6.5381;.2345,-.1462,8.6285;-.2882,-1.1068,8.785;-.3115,.6019,9.2349;1.6685,-.2667,9.1373;2.2114,.6896,9.0303;1.696,-.5526,10.2027;2.2272,-1.032,8.5694;-4.0269,-2.8521,5.7445;-3.9754,-2.8385,6.8567;-3.4937,-.6151,6.0702;-3.7415,.4112,5.776;-4.1473,2.403,9.5741;-4.5974,2.1261,10.544;-4.484,3.4236,9.3252;-3.0516,2.434,9.7124;-4.5313,1.4079,8.4815;-5.6279,1.4186,8.3382;-4.0924,1.7356,7.5234;-4.0754,-.0107,8.806;-4.4931,-.31,9.7878;-2.9797,-.067,8.9282;-4.5302,-1.1033,7.862;-4.1283,-2.2885,8.0733;-5.5604,-.954,7.4661; -739.265372282198 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001144318670 0.000210202926 0.024256436166 0.008421208849 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134051384 0.000019079 0.000072850 0.000166140 0.000185615 0.000345280 0.000404323 0.000707033 0.000812240 0.001340039 0.002401629 0.002797674 0.002855110 0.003017728 0.003556704 0.004084877 0.006017301 0.006315996 0.006869677 0.007694618 0.008402158 0.010069309 0.010959026 0.014266005 0.015175273 0.019453652 0.020889098 0.022383943 0.026924223 0.029093115 0.030516346 0.033533253 0.035481728 0.038784826 0.039817839 0.040005375 0.042911260 0.044914676 0.046792677 0.049675691 0.050996273 0.051253673 0.052300202 0.052801684 0.053504319 0.055382298 0.056118738 0.059623955 0.065368817 0.066025375 0.067058101 0.069645673 0.071403363 0.073820210 0.076471794 0.077538376 0.079029425 0.081292531 0.082494079 0.090156929 0.091815015 0.094152273 0.094867532 0.103777677 0.106491732 0.111444887 0.112662847 0.115076532 0.117007754 0.117369423 0.117911139 0.125152609 0.131363187 0.135122342 0.141302133 0.144441168 0.149429733 0.153524732 0.154823480 0.160063211 0.169470741 0.179118244 0.184639712 0.188680961 0.194407364 0.199428510 0.205700681 0.215240595 0.223605339 0.231942788 0.257175026 0.282000201 0.293457580 0.308214560 0.345380868 0.357543646 0.390229548 0.407881850 0.477223995 0.531094518 0.554043239 0.571773703 0.607350399 0.610588954 0.641602078 0.699522656 0.753244189 0.757225880 0.768482676 0.773723526 0.776098992 0.779892821 0.782121720 0.791524405 0.793294332 0.797606321 0.807811032 0.810056134 0.825627457 0.827984517 0.851447645 0.853737730 0.855976031 0.876166998 0.877944659 0.899161504 0.902504013 0.907481660 0.914441023 0.922594666 0.929389751 0.936816933 1.042563489 1.075519409 1.284960105 4 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7115,-1.838,2.6883;-2.5012,-2.8282,3.1287;-2.5119,-1.0806,3.4661;-1.9893,-1.6663,1.8715;-4.1474,-1.7564,2.1688;-4.241,-2.3967,1.2729;-4.3567,-.7246,1.8277;-5.2299,-2.1871,3.1633;-5.0739,-3.24,3.4572;-6.2094,-2.1423,2.6566;-5.3189,-1.3409,4.4429;-6.2623,-1.5962,4.963;-5.3531,-.2661,4.1969;-4.202,-1.6147,5.414;-2.0563,-.8551,6.5188;-1.5577,-1.5224,5.7905;-2.0428,-1.4144,7.471;-1.2593,.4453,6.6316;-1.7981,1.1581,7.2847;-1.2167,.9206,5.6339;.1631,.2621,7.1633;.7177,1.2101,7.0321;.6911,-.4897,6.5453;.2371,-.1486,8.6355;-.2846,-1.1106,8.786;-.312,.5961,9.2434;1.6694,-.2695,9.1493;2.2115,.6881,9.0499;1.6929,-.5612,10.2132;2.2316,-1.031,8.5797;-4.0154,-2.8521,5.744;-3.9655,-2.8395,6.8577;-3.4852,-.6146,6.0707;-3.7332,.4105,5.7718;-4.1509,2.4048,9.5591;-4.5959,2.1333,10.5328;-4.4886,3.4241,9.306;-3.0544,2.4361,9.6912;-4.5404,1.404,8.4739;-5.638,1.4115,8.3377;-4.1085,1.7275,7.5113;-4.0794,-.0119,8.8017;-4.5001,-.3138,9.7812;-2.9845,-.0629,8.9293;-4.5236,-1.1058,7.8538;-4.118,-2.2897,8.0705;-5.5543,-.9616,7.4569; -739.265414728153 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000536972499 0.000133195916 0.024564700305 0.008423838860 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134090989 0.000029744 0.000125419 0.000171001 0.000213732 0.000341869 0.000419977 0.000711968 0.000830761 0.001349493 0.002397413 0.002798479 0.002869986 0.003026059 0.003554488 0.004096126 0.006052311 0.006313317 0.006913481 0.007685914 0.008396957 0.010069760 0.010957245 0.014267473 0.015178482 0.019459431 0.020925662 0.022388095 0.026924308 0.029101575 0.030519595 0.033534167 0.035486955 0.038788485 0.039817833 0.040005663 0.042935570 0.044921030 0.046825723 0.049680919 0.050997363 0.051255320 0.052302486 0.052808336 0.053505675 0.055385259 0.056117950 0.059624187 0.065369402 0.066025168 0.067058287 0.069647947 0.071403611 0.073820057 0.076475158 0.077538409 0.079030307 0.081293165 0.082495268 0.090157625 0.091815319 0.094152156 0.094867578 0.103777309 0.106502993 0.111447196 0.112663444 0.115077524 0.117009068 0.117374961 0.117915128 0.125163810 0.131369123 0.135122813 0.141302939 0.144464786 0.149445615 0.153524469 0.154833694 0.160063521 0.169472998 0.179119568 0.184643180 0.188685984 0.194408759 0.199438910 0.205708089 0.215251067 0.223605748 0.231956487 0.257181071 0.282012117 0.293511244 0.308218023 0.345383609 0.357568717 0.390233811 0.407889872 0.477224243 0.531095468 0.554048294 0.571790145 0.607369254 0.610605802 0.641604239 0.699533470 0.753250998 0.757225756 0.768486952 0.773725405 0.776105153 0.779893057 0.782124198 0.791524508 0.793295375 0.797606207 0.807828212 0.810056272 0.825627519 0.827989419 0.851447884 0.853738209 0.855980693 0.876168443 0.877944684 0.899165883 0.902504019 0.907493763 0.914441046 0.922598122 0.929391772 0.936820288 1.042571014 1.075520161 1.284960584 5 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7227,-1.8418,2.6754;-2.5126,-2.8366,3.1056;-2.5145,-1.0923,3.4584;-2.0065,-1.6654,1.8545;-4.1621,-1.7507,2.168;-4.2655,-2.3843,1.2686;-4.3702,-.7158,1.8359;-5.2379,-2.1839,3.1688;-5.0808,-3.2379,3.458;-6.2212,-2.1363,2.6694;-5.317,-1.3415,4.4514;-6.256,-1.5989,4.9781;-5.3544,-.2662,4.2083;-4.1923,-1.6158,5.4135;-2.0471,-.8542,6.5198;-1.5452,-1.5221,5.7937;-2.037,-1.4127,7.473;-1.2512,.4466,6.6355;-1.7929,1.159,7.2867;-1.2051,.9222,5.6381;.1692,.2642,7.1727;.7226,1.2137,7.0471;.7013,-.4845,6.5544;.2379,-.1515,8.6438;-.2814,-1.1158,8.7885;-.3164,.5891,9.252;1.6682,-.2702,9.1637;2.2077,.6896,9.0714;1.6875,-.5668,10.2263;2.2355,-1.0272,8.5932;-4.0018,-2.8532,5.7415;-3.9548,-2.8406,6.8583;-3.4745,-.6145,6.0667;-3.7245,.4107,5.77;-4.1543,2.4072,9.5445;-4.5903,2.1369,10.5226;-4.4996,3.4236,9.2902;-3.057,2.4451,9.6679;-4.5469,1.4005,8.4659;-5.6455,1.4021,8.3379;-4.124,1.7229,7.499;-4.0765,-.0121,8.795;-4.4924,-.3144,9.7768;-2.9803,-.0568,8.9179;-4.5181,-1.1093,7.8498;-4.1089,-2.2918,8.0672;-5.5483,-.9689,7.4505; -739.265440223641 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000290176911 0.000079514731 0.025977014722 0.008418566899 0.000300000000 0.000200000000 0.001550778105 0.001033852070 -0.134090008 0.000023609 0.000112976 0.000168103 0.000206673 0.000345380 0.000472810 0.000733482 0.000825531 0.001353492 0.002406538 0.002798245 0.002870574 0.003028095 0.003564572 0.004106840 0.006070462 0.006320623 0.006951900 0.007686775 0.008396113 0.010069766 0.010959201 0.014269138 0.015186043 0.019459722 0.020944737 0.022389213 0.026924534 0.029105042 0.030519879 0.033534212 0.035486817 0.038789691 0.039817965 0.040006110 0.042938248 0.044922603 0.046831717 0.049681703 0.050998333 0.051255715 0.052302395 0.052808815 0.053506374 0.055387048 0.056117289 0.059626999 0.065370690 0.066025290 0.067058025 0.069647883 0.071404453 0.073821365 0.076474355 0.077538783 0.079030338 0.081294499 0.082495530 0.090157600 0.091815477 0.094152581 0.094870250 0.103777248 0.106507219 0.111447517 0.112663742 0.115077402 0.117010035 0.117377816 0.117917750 0.125163496 0.131371010 0.135123490 0.141305661 0.144467751 0.149453500 0.153524648 0.154837001 0.160066872 0.169473175 0.179119740 0.184647312 0.188691988 0.194410919 0.199446209 0.205710775 0.215251944 0.223631621 0.231964085 0.257181104 0.282019646 0.293510769 0.308218510 0.345394674 0.357573064 0.390235336 0.407890047 0.477229197 0.531095669 0.554048845 0.571792766 0.607383930 0.610620632 0.641604578 0.699536321 0.753258553 0.757227538 0.768491889 0.773725374 0.776105414 0.779893080 0.782139735 0.791529236 0.793296336 0.797606560 0.807833565 0.810058098 0.825627822 0.827989412 0.851452643 0.853740811 0.855987407 0.876168448 0.877944869 0.899168824 0.902503954 0.907496782 0.914441148 0.922598362 0.929391784 0.936825117 1.042581607 1.075520895 1.284959750 6 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7351,-1.8467,2.6607;-2.5244,-2.8446,3.0832;-2.5182,-1.1025,3.4464;-2.0252,-1.6676,1.8347;-4.1785,-1.7489,2.1659;-4.2915,-2.3783,1.2647;-4.3861,-.712,1.84;-5.2469,-2.1829,3.174;-5.0882,-3.2374,3.4608;-6.234,-2.1343,2.6822;-5.3162,-1.3419,4.4579;-6.2509,-1.6008,4.9917;-5.3567,-.2663,4.2164;-4.1847,-1.616,5.4122;-2.0373,-.8523,6.5133;-1.5344,-1.5138,5.7827;-2.0255,-1.4174,7.4622;-1.2441,.4496,6.6381;-1.7905,1.1588,7.2888;-1.1929,.9289,5.6428;.1736,.2675,7.183;.7264,1.2181,7.0635;.7104,-.4786,6.5656;.2345,-.1525,8.6533;-.2833,-1.1185,8.7921;-.3254,.5848,9.2604;1.6619,-.2691,9.1817;2.1993,.6925,9.0962;1.6754,-.5694,10.2434;2.2348,-1.0225,8.6122;-3.9911,-2.8534,5.7383;-3.9416,-2.8417,6.8552;-3.4653,-.6143,6.0634;-3.7175,.4108,5.7682;-4.1541,2.4087,9.5342;-4.5874,2.1395,10.5137;-4.5036,3.4231,9.2778;-3.0568,2.4508,9.6555;-4.5446,1.3979,8.4591;-5.6431,1.3965,8.3315;-4.1229,1.7185,7.4912;-4.071,-.0129,8.7911;-4.4884,-.3151,9.772;-2.9754,-.0551,8.9174;-4.5077,-1.1117,7.8459;-4.0949,-2.2931,8.064;-5.5384,-.9751,7.4469; -739.265454851990 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000351667342 0.000086687416 0.024772686173 0.008429959721 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134089972 0.000012091 0.000122668 0.000172816 0.000237017 0.000345325 0.000466838 0.000734545 0.000828316 0.001358192 0.002408802 0.002799592 0.002873582 0.003031772 0.003570287 0.004108245 0.006076963 0.006323524 0.006971616 0.007686763 0.008398003 0.010069730 0.010961461 0.014271435 0.015193297 0.019459777 0.020947317 0.022390075 0.026925116 0.029105147 0.030519843 0.033534183 0.035486812 0.038789962 0.039818085 0.040006299 0.042937932 0.044923230 0.046834232 0.049681901 0.050998823 0.051256093 0.052302915 0.052809044 0.053506586 0.055387789 0.056116819 0.059626490 0.065370718 0.066025578 0.067057774 0.069647834 0.071404758 0.073820978 0.076473829 0.077538861 0.079031050 0.081294183 0.082495747 0.090157733 0.091815429 0.094152598 0.094871442 0.103777290 0.106508613 0.111447863 0.112664609 0.115078977 0.117010203 0.117378998 0.117918963 0.125163461 0.131371550 0.135123175 0.141305790 0.144467743 0.149455896 0.153524598 0.154836725 0.160069661 0.169473116 0.179119495 0.184649370 0.188693363 0.194413710 0.199454148 0.205712597 0.215257230 0.223634030 0.231967803 0.257185472 0.282021602 0.293510859 0.308222977 0.345394730 0.357573276 0.390235338 0.407890241 0.477240296 0.531098626 0.554051177 0.571798728 0.607395224 0.610620711 0.641607152 0.699537529 0.753265520 0.757227722 0.768496765 0.773725654 0.776105954 0.779893105 0.782141027 0.791529302 0.793297082 0.797606548 0.807841801 0.810058472 0.825627882 0.827989422 0.851453333 0.853740893 0.855989930 0.876169327 0.877944826 0.899168738 0.902504379 0.907502487 0.914441215 0.922598943 0.929394385 0.936825413 1.042598235 1.075539098 1.284959069 7 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7475,-1.851,2.6454;-2.5352,-2.8509,3.0623;-2.5245,-1.1105,3.4328;-2.043,-1.6691,1.8155;-4.194,-1.7497,2.1611;-4.3148,-2.3774,1.2598;-4.4019,-.7119,1.8382;-5.2557,-2.1827,3.1766;-5.0961,-3.2372,3.4625;-6.2462,-2.133,2.6918;-5.3145,-1.3411,4.4604;-6.2465,-1.597,5.0002;-5.3541,-.2656,4.2186;-4.1784,-1.6165,5.4087;-2.0297,-.852,6.5087;-1.5247,-1.5116,5.7773;-2.0186,-1.4188,7.457;-1.2385,.4507,6.6377;-1.7897,1.1598,7.2844;-1.1816,.9298,5.6425;.1757,.2703,7.1923;.7283,1.2213,7.076;.7176,-.4757,6.5792;.2267,-.1486,8.6632;-.2905,-1.1152,8.799;-.3387,.5882,9.2658;1.6504,-.2628,9.2022;2.1868,.6997,9.121;1.6565,-.5633,10.264;2.2289,-1.0151,8.6369;-3.9833,-2.854,5.7333;-3.9332,-2.8427,6.8515;-3.458,-.6148,6.0583;-3.7112,.4104,5.7645;-4.1453,2.4067,9.5289;-4.5722,2.137,10.5112;-4.4992,3.4199,9.2737;-3.0473,2.452,9.6437;-4.5395,1.3941,8.4566;-5.6389,1.3899,8.3351;-4.124,1.7152,7.486;-4.0609,-.0154,8.787;-4.4742,-.3189,9.7694;-2.9645,-.0548,8.9089;-4.4984,-1.1144,7.8424;-4.0843,-2.2955,8.0592;-5.5297,-.9785,7.4448; -739.265462964617 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000228997587 0.000064739422 0.029188461693 0.008414434668 0.000300000000 0.000200000000 0.001965086209 0.001310057472 -0.134089533 0.000030500 0.000136854 0.000177677 0.000237285 0.000347668 0.000465823 0.000738994 0.000829382 0.001360309 0.002410433 0.002801269 0.002874662 0.003036088 0.003572413 0.004108412 0.006082641 0.006326810 0.006985718 0.007686873 0.008398636 0.010069810 0.010961934 0.014271082 0.015194112 0.019459994 0.020948085 0.022390691 0.026925205 0.029106030 0.030519862 0.033534279 0.035486886 0.038790300 0.039818267 0.040006285 0.042938004 0.044923618 0.046835830 0.049682839 0.050998696 0.051256008 0.052302718 0.052808616 0.053507920 0.055389327 0.056115834 0.059626137 0.065370639 0.066026316 0.067057664 0.069647734 0.071404712 0.073820676 0.076473376 0.077539076 0.079031283 0.081293801 0.082495694 0.090157680 0.091815330 0.094152587 0.094871474 0.103777239 0.106509242 0.111448155 0.112664830 0.115078776 0.117010249 0.117379083 0.117918902 0.125163696 0.131371464 0.135122943 0.141305829 0.144467708 0.149456613 0.153524887 0.154836660 0.160069822 0.169473858 0.179119923 0.184649581 0.188694696 0.194413798 0.199460675 0.205716685 0.215256823 0.223646336 0.231971177 0.257185637 0.282021792 0.293511648 0.308222888 0.345399976 0.357573287 0.390236654 0.407890258 0.477244750 0.531098608 0.554054729 0.571801831 0.607402334 0.610624921 0.641607721 0.699537873 0.753273063 0.757228539 0.768499381 0.773727100 0.776105878 0.779893268 0.782146561 0.791530091 0.793297877 0.797611829 0.807845122 0.810058703 0.825628184 0.827989389 0.851456103 0.853741121 0.855990277 0.876169749 0.877944843 0.899168670 0.902508710 0.907504380 0.914442401 0.922600056 0.929396422 0.936827344 1.042607682 1.075539705 1.284960417 8 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7581,-1.8537,2.6329;-2.5443,-2.8548,3.0459;-2.5299,-1.1153,3.4209;-2.0583,-1.6702,1.7994;-4.2072,-1.7499,2.1571;-4.3341,-2.3766,1.2559;-4.4159,-.7115,1.8366;-5.2634,-2.1828,3.1784;-5.1025,-3.2375,3.4633;-6.2565,-2.1328,2.6991;-5.3152,-1.3413,4.4626;-6.2443,-1.5977,5.0075;-5.3565,-.2656,4.221;-4.1741,-1.6171,5.4052;-2.0226,-.8517,6.5002;-1.5178,-1.5068,5.7649;-2.0092,-1.4233,7.4453;-1.2329,.4515,6.6347;-1.7885,1.1604,7.2779;-1.1697,.9307,5.64;.1775,.2715,7.1992;.7336,1.2199,7.0794;.7211,-.4806,6.5953;.2179,-.1363,8.6737;-.3077,-1.0975,8.8147;-.3444,.6099,9.2671;1.6377,-.2575,9.2214;2.1819,.6998,9.1347;1.6356,-.5489,10.2856;2.2132,-1.0192,8.6661;-3.9772,-2.8546,5.7281;-3.9242,-2.8443,6.8466;-3.4518,-.6152,6.0532;-3.7063,.41,5.7605;-4.1366,2.4025,9.5277;-4.5614,2.132,10.5105;-4.4914,3.4158,9.2739;-3.0385,2.4482,9.6404;-4.532,1.3905,8.4556;-5.6314,1.3859,8.336;-4.1184,1.7123,7.4846;-4.052,-.0189,8.7842;-4.4643,-.3237,9.7665;-2.9557,-.0575,8.9056;-4.4887,-1.1174,7.8389;-4.0724,-2.2983,8.0542;-5.5209,-.9829,7.443; -739.265467062811 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000302688045 0.000079095510 0.028052058380 0.008427464503 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134089553 0.000025418 0.000129204 0.000204249 0.000235448 0.000347656 0.000467474 0.000742295 0.000836726 0.001360926 0.002412291 0.002803395 0.002875497 0.003037464 0.003572454 0.004108690 0.006083257 0.006328080 0.006988784 0.007686792 0.008398965 0.010070505 0.010962298 0.014271091 0.015194077 0.019459984 0.020948107 0.022390711 0.026925121 0.029106744 0.030520021 0.033534289 0.035486773 0.038790395 0.039818375 0.040006310 0.042937634 0.044923725 0.046836528 0.049683241 0.050998596 0.051255932 0.052302933 0.052808277 0.053508579 0.055388802 0.056114667 0.059625958 0.065370489 0.066026350 0.067057766 0.069647613 0.071404788 0.073820946 0.076474149 0.077539674 0.079031390 0.081293232 0.082495875 0.090157782 0.091815933 0.094152608 0.094871458 0.103777261 0.106509276 0.111448215 0.112665039 0.115078839 0.117010230 0.117379320 0.117918909 0.125163667 0.131371410 0.135122710 0.141305965 0.144467679 0.149456659 0.153524919 0.154836609 0.160072608 0.169474656 0.179120668 0.184649800 0.188694662 0.194413500 0.199461783 0.205717217 0.215257506 0.223649452 0.231981917 0.257185730 0.282022853 0.293512824 0.308223881 0.345401586 0.357574851 0.390237163 0.407890847 0.477250566 0.531098618 0.554055264 0.571802985 0.607406374 0.610625171 0.641607776 0.699538299 0.753275188 0.757229079 0.768505439 0.773727482 0.776105962 0.779893465 0.782147459 0.791532401 0.793298333 0.797613052 0.807845882 0.810058753 0.825630016 0.827989364 0.851456385 0.853741057 0.855990225 0.876169721 0.877950191 0.899168533 0.902508624 0.907504561 0.914449481 0.922600070 0.929398204 0.936828809 1.042613693 1.075544202 1.284959674 9 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7667,-1.8578,2.6228;-2.5524,-2.8586,3.0362;-2.535,-1.1187,3.409;-2.0698,-1.6758,1.7867;-4.2173,-1.7535,2.1522;-4.3483,-2.3819,1.253;-4.4257,-.7156,1.8303;-5.2701,-2.1828,3.1783;-5.11,-3.2372,3.4643;-6.265,-2.1317,2.7031;-5.3146,-1.339,4.4611;-6.2427,-1.591,5.0094;-5.3531,-.2637,4.2181;-4.1717,-1.6164,5.4008;-2.0185,-.8518,6.4933;-1.5135,-1.5045,5.7559;-2.0039,-1.426,7.4369;-1.2299,.4519,6.6306;-1.7897,1.1618,7.269;-1.1605,.9296,5.6356;.1767,.2734,7.2051;.7339,1.2215,7.0861;.7242,-.4809,6.6073;.2063,-.1294,8.6814;-.3192,-1.0911,8.8213;-.3617,.6181,9.2685;1.6221,-.2466,9.2404;2.1658,.7117,9.156;1.6119,-.5354,10.3055;2.2033,-1.0089,8.691;-3.9744,-2.8543,5.7217;-3.9199,-2.8454,6.8406;-3.4485,-.6153,6.0485;-3.7037,.4102,5.7575;-4.1185,2.3977,9.5277;-4.5334,2.1262,10.5149;-4.4763,3.411,9.2782;-3.019,2.4439,9.6294;-4.5246,1.3863,8.4587;-5.6254,1.3818,8.3494;-4.12,1.7084,7.4836;-4.042,-.0234,8.7824;-4.45,-.3307,9.7659;-2.9451,-.0612,8.8993;-4.4816,-1.12,7.8364;-4.0652,-2.3013,8.0487;-5.5145,-.9845,7.4429; -739.265468838251 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000471983706 0.000095616711 0.029814180613 0.008457711513 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134089531 0.000016445 0.000128960 0.000233970 0.000238878 0.000347776 0.000467465 0.000745093 0.000855696 0.001361953 0.002413729 0.002804655 0.002877634 0.003037699 0.003572421 0.004108846 0.006083109 0.006327877 0.006989436 0.007686820 0.008399288 0.010070067 0.010962528 0.014271468 0.015194207 0.019459968 0.020948159 0.022390794 0.026925218 0.029107125 0.030520513 0.033534341 0.035486715 0.038790495 0.039818431 0.040006479 0.042937422 0.044923737 0.046836732 0.049683286 0.050998538 0.051255729 0.052302543 0.052808210 0.053508977 0.055388351 0.056114494 0.059625682 0.065370906 0.066026470 0.067058214 0.069647486 0.071405703 0.073820597 0.076476620 0.077541955 0.079032153 0.081293313 0.082496186 0.090158029 0.091817589 0.094152594 0.094871435 0.103777315 0.106509191 0.111448294 0.112664928 0.115079202 0.117010222 0.117379599 0.117919423 0.125163632 0.131371473 0.135122521 0.141305795 0.144467922 0.149456636 0.153525052 0.154837290 0.160072435 0.169476236 0.179121117 0.184649692 0.188694953 0.194414572 0.199465735 0.205722287 0.215259723 0.223668993 0.232017709 0.257185990 0.282029621 0.293521127 0.308228103 0.345402821 0.357578441 0.390244873 0.407890981 0.477253582 0.531099113 0.554055242 0.571803114 0.607406997 0.610625253 0.641608348 0.699539115 0.753276581 0.757231892 0.768509607 0.773730564 0.776106087 0.779894102 0.782148450 0.791536803 0.793300126 0.797612999 0.807845771 0.810058909 0.825632664 0.827989434 0.851459120 0.853741293 0.855991296 0.876169762 0.877953144 0.899168762 0.902520001 0.907506471 0.914450348 0.922601870 0.929398560 0.936829256 1.042617081 1.075544127 1.284959671 10 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7757,-1.8625,2.6121;-2.5619,-2.8649,3.0224;-2.5384,-1.1256,3.3992;-2.0822,-1.6806,1.773;-4.2285,-1.7532,2.1482;-4.3653,-2.3799,1.2482;-4.4359,-.714,1.8289;-5.2775,-2.1812,3.1787;-5.1179,-3.236,3.4636;-6.2745,-2.1281,2.7078;-5.3153,-1.3378,4.462;-6.2411,-1.5893,5.0148;-5.3542,-.2623,4.2194;-4.1683,-1.6166,5.3968;-2.0129,-.8527,6.4868;-1.5082,-1.5035,5.7476;-1.9969,-1.4289,7.4292;-1.225,.4513,6.6263;-1.7883,1.1626,7.2599;-1.1498,.927,5.6308;.1779,.2735,7.21;.7395,1.2179,7.084;.7258,-.4894,6.6234;.1979,-.1135,8.6907;-.337,-1.0686,8.8395;-.3655,.646,9.2665;1.6099,-.2379,9.257;2.1631,.7135,9.1615;1.5927,-.5122,10.3258;2.1856,-1.0134,8.7209;-3.9698,-2.8549,5.7155;-3.9136,-2.8473,6.8349;-3.4435,-.6161,6.044;-3.6994,.4097,5.7548;-4.1102,2.3909,9.5303;-4.5277,2.1183,10.5153;-4.4654,3.4053,9.2822;-3.0115,2.4346,9.6348;-4.515,1.3822,8.4588;-5.6151,1.379,8.3479;-4.1089,1.7062,7.4857;-4.0334,-.0283,8.7801;-4.4411,-.3367,9.7632;-2.9367,-.0671,8.8964;-4.4739,-1.1235,7.8329;-4.0569,-2.3051,8.0431;-5.5074,-.9878,7.441; -739.265468301136 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000458116000 0.000104887913 0.029388830379 0.005458467106 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134089520 0.000000878 0.000135108 0.000235911 0.000254443 0.000367342 0.000468657 0.000751574 0.000900206 0.001361630 0.002414756 0.002804564 0.002878334 0.003037623 0.003572465 0.004108873 0.006083069 0.006328096 0.006989533 0.007686811 0.008399540 0.010069853 0.010962632 0.014271702 0.015194927 0.019460099 0.020948207 0.022390715 0.026925165 0.029107680 0.030520968 0.033534385 0.035486705 0.038790770 0.039818421 0.040006634 0.042937171 0.044923738 0.046836785 0.049683344 0.050999523 0.051255700 0.052302410 0.052808102 0.053509400 0.055390660 0.056114251 0.059625436 0.065372120 0.066028617 0.067058222 0.069647443 0.071407189 0.073820340 0.076482716 0.077547518 0.079032191 0.081292336 0.082500104 0.090158382 0.091822529 0.094152727 0.094871388 0.103777584 0.106509274 0.111448289 0.112665836 0.115079685 0.117010188 0.117379945 0.117920934 0.125163914 0.131371360 0.135122631 0.141305830 0.144468175 0.149458104 0.153524773 0.154837714 0.160073869 0.169481003 0.179120975 0.184649702 0.188696653 0.194413922 0.199468808 0.205729112 0.215289863 0.223703070 0.232016130 0.257192878 0.282032452 0.293538965 0.308228904 0.345403017 0.357580102 0.390263264 0.407891201 0.477254841 0.531099288 0.554055874 0.571803248 0.607407112 0.610625586 0.641609277 0.699539202 0.753277165 0.757232802 0.768510437 0.773738732 0.776107189 0.779897361 0.782148768 0.791539454 0.793304022 0.797616227 0.807845904 0.810060589 0.825633094 0.827989424 0.851462997 0.853742587 0.855993742 0.876169738 0.877955617 0.899175134 0.902548495 0.907506249 0.914451521 0.922601969 0.929403645 0.936831281 1.042617398 1.075543870 1.284958976 11 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7776,-1.8567,2.6111;-2.561,-2.8569,3.0246;-2.5431,-1.117,3.3956;-2.0844,-1.6749,1.7719;-4.2299,-1.7536,2.1467;-4.3643,-2.3827,1.2487;-4.4403,-.7161,1.8247;-5.2779,-2.1827,3.1779;-5.1167,-3.2372,3.4631;-6.275,-2.1312,2.7075;-5.3159,-1.3392,4.4609;-6.2416,-1.5909,5.0136;-5.3551,-.2636,4.2184;-4.1688,-1.6177,5.3955;-2.0128,-.8535,6.4836;-1.5085,-1.5031,5.7432;-1.9958,-1.431,7.4252;-1.2252,.4507,6.624;-1.7902,1.1629,7.2551;-1.1471,.9252,5.6281;.176,.2733,7.212;.7397,1.2162,7.0839;.724,-.4928,6.6299;.1912,-.1077,8.6942;-.3481,-1.06,8.8456;-.3703,.6563,9.2658;1.6014,-.2353,9.2645;2.1592,.7133,9.1665;1.5803,-.505,10.3344;2.1749,-1.0155,8.7329;-3.97,-2.856,5.7137;-3.9129,-2.8488,6.8329;-3.4439,-.6173,6.0425;-3.7003,.4086,5.7536;-4.0956,2.3896,9.5269;-4.4983,2.1171,10.5192;-4.4564,3.4032,9.2826;-2.9945,2.4357,9.6151;-4.5149,1.3792,8.4616;-5.617,1.3758,8.3644;-4.1206,1.7014,7.482;-4.03,-.0311,8.7798;-4.4337,-.3411,9.7641;-2.9327,-.0684,8.8921;-4.4724,-1.1255,7.8326;-4.0551,-2.3073,8.0415;-5.5063,-.9895,7.4419; -739.265466517307 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000732339534 0.000152892825 0.031555340007 0.007862082360 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134089488 -0.000081861 0.000130179 0.000237724 0.000242502 0.000399206 0.000498244 0.000764370 0.001005823 0.001362321 0.002414031 0.002805516 0.002878124 0.003038096 0.003573323 0.004109739 0.006082946 0.006329480 0.006990666 0.007687266 0.008400853 0.010069927 0.010962624 0.014271607 0.015195789 0.019461697 0.020948335 0.022390844 0.026925812 0.029107824 0.030520964 0.033534427 0.035486746 0.038791515 0.039818496 0.040006789 0.042937074 0.044923760 0.046836796 0.049683765 0.051002803 0.051255559 0.052302663 0.052809074 0.053509311 0.055389597 0.056118280 0.059625449 0.065382209 0.066037840 0.067058183 0.069647914 0.071409782 0.073821575 0.076482589 0.077564210 0.079032089 0.081293770 0.082500939 0.090159488 0.091823968 0.094152660 0.094871456 0.103778012 0.106509807 0.111448883 0.112666675 0.115081269 0.117010158 0.117383827 0.117923774 0.125163724 0.131372111 0.135125883 0.141308431 0.144468645 0.149461216 0.153524734 0.154841766 0.160073329 0.169488623 0.179126697 0.184649726 0.188706814 0.194413891 0.199477343 0.205766406 0.215365720 0.223876072 0.232031961 0.257210843 0.282035371 0.293637517 0.308230939 0.345406401 0.357585778 0.390343936 0.407892019 0.477255215 0.531099278 0.554063253 0.571803255 0.607407630 0.610629091 0.641610076 0.699539505 0.753277321 0.757232795 0.768510471 0.773765955 0.776107817 0.779897524 0.782148704 0.791553629 0.793314434 0.797621707 0.807846356 0.810064652 0.825633649 0.827989318 0.851483520 0.853750418 0.855996045 0.876169794 0.877956992 0.899202974 0.902651230 0.907510999 0.914451545 0.922608508 0.929407058 0.936831237 1.042620230 1.075544202 1.284958813 12 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7724,-1.8611,2.6166;-2.5588,-2.8623,3.0295;-2.5375,-1.1225,3.4022;-2.0773,-1.6803,1.7787;-4.224,-1.7543,2.1497;-4.3583,-2.3828,1.2511;-4.4314,-.7162,1.8278;-5.2747,-2.1814,3.1788;-5.1157,-3.236,3.4648;-6.2709,-2.1286,2.7063;-5.3143,-1.3371,4.4614;-6.2411,-1.5879,5.0127;-5.3524,-.2618,4.2182;-4.169,-1.6156,5.3981;-2.0146,-.8516,6.4896;-1.5098,-1.503,5.7509;-1.9993,-1.4273,7.4323;-1.2263,.4522,6.6287;-1.788,1.1627,7.2645;-1.1535,.929,5.6336;.1782,.2736,7.2082;.7387,1.219,7.0845;.7251,-.4864,6.6173;.2024,-.1192,8.6872;-.3306,-1.0757,8.8333;-.3607,.6368,9.2675;1.616,-.2431,9.2496;2.1675,.7098,9.1574;1.6018,-.5224,10.317;2.1917,-1.0149,8.7083;-3.971,-2.8538,5.7173;-3.9154,-2.8461,6.8365;-3.445,-.6151,6.0459;-3.7006,.4107,5.7563;-4.1156,2.3937,9.5293;-4.5299,2.1207,10.5162;-4.4741,3.4071,9.2811;-3.0161,2.4404,9.6306;-4.5213,1.3833,8.4591;-5.6221,1.3784,8.3501;-4.1172,1.7069,7.4844;-4.0376,-.0265,8.7811;-4.4451,-.3351,9.7642;-2.9407,-.0637,8.8975;-4.4769,-1.1222,7.834;-4.0596,-2.3036,8.0448;-5.5101,-.9871,7.4411; -739.265469366554 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000315688717 0.000067612396 0.023228434274 0.008419634476 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134089493 0.000016551 0.000097572 0.000193056 0.000239537 0.000396189 0.000503614 0.000780781 0.001023281 0.001364210 0.002412654 0.002805769 0.002877404 0.003038050 0.003574044 0.004110611 0.006082907 0.006332697 0.006990845 0.007687263 0.008402270 0.010070183 0.010962658 0.014271269 0.015196440 0.019462388 0.020948390 0.022390827 0.026926373 0.029107906 0.030521146 0.033534505 0.035487072 0.038791736 0.039818512 0.040006924 0.042937267 0.044923813 0.046836791 0.049683500 0.051002655 0.051256490 0.052303275 0.052808962 0.053509238 0.055391715 0.056119819 0.059625586 0.065385145 0.066039483 0.067058622 0.069648081 0.071410580 0.073823549 0.076483905 0.077569600 0.079033857 0.081297308 0.082503064 0.090158929 0.091822980 0.094152700 0.094871427 0.103777996 0.106509848 0.111448741 0.112666739 0.115081478 0.117010249 0.117385504 0.117924782 0.125163660 0.131371707 0.135125635 0.141308583 0.144469488 0.149462330 0.153526477 0.154842153 0.160073425 0.169499062 0.179126175 0.184649881 0.188709953 0.194414607 0.199477991 0.205775375 0.215433027 0.223933496 0.232047235 0.257228674 0.282038181 0.293654000 0.308247374 0.345405370 0.357586807 0.390373558 0.407892928 0.477256208 0.531099786 0.554068854 0.571807628 0.607407543 0.610634446 0.641610454 0.699539588 0.753277196 0.757238070 0.768511821 0.773775101 0.776108748 0.779898680 0.782158464 0.791556108 0.793323742 0.797626757 0.807846928 0.810065477 0.825634731 0.827994978 0.851485630 0.853755563 0.855996442 0.876170341 0.877957715 0.899212737 0.902686820 0.907512775 0.914453047 0.922609391 0.929407372 0.936840007 1.042622341 1.075554421 1.284969214 13 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7633,-1.8441,2.6272;-2.5437,-2.8445,3.0395;-2.537,-1.105,3.4151;-2.0661,-1.6571,1.7923;-4.2137,-1.7467,2.1539;-4.339,-2.3725,1.2517;-4.4285,-.7086,1.8354;-5.2658,-2.1867,3.1763;-5.0992,-3.2412,3.4591;-6.2599,-2.1406,2.6989;-5.3194,-1.3478,4.462;-6.2472,-1.6083,5.0074;-5.3642,-.2717,4.2224;-4.1763,-1.6223,5.4026;-2.0225,-.8556,6.4919;-1.5182,-1.5086,5.7544;-2.0068,-1.4292,7.4358;-1.2345,.4485,6.6274;-1.7951,1.1596,7.2635;-1.1642,.9241,5.6315;.1713,.2715,7.2041;.7286,1.2192,7.0833;.7196,-.4844,6.6092;.1987,-.1272,8.6813;-.3269,-1.0884,8.823;-.3702,.6218,9.2653;1.6135,-.2427,9.2429;2.1571,.7152,9.1565;1.6018,-.5284,10.3086;2.1954,-1.0065,8.6967;-3.9781,-2.8596,5.7253;-3.9235,-2.8486,6.844;-3.453,-.6198,6.0484;-3.7085,.4051,5.7557;-4.0995,2.3983,9.5221;-4.5085,2.1315,10.5123;-4.4534,3.413,9.2733;-2.9997,2.4386,9.6156;-4.5184,1.3864,8.4587;-5.6194,1.3874,8.3571;-4.119,1.7041,7.4806;-4.0402,-.0247,8.7825;-4.4473,-.3297,9.7669;-2.9434,-.0657,8.8975;-4.4839,-1.1214,7.8383;-4.069,-2.303,8.0514;-5.5171,-.9843,7.4463; -739.265466850118 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000384988804 0.000121715282 0.021194790614 0.007001189894 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.134089696 0.000032019 0.000102067 0.000217938 0.000236523 0.000395626 0.000503451 0.000796639 0.001049787 0.001364269 0.002413222 0.002805684 0.002878999 0.003038242 0.003574132 0.004111040 0.006083289 0.006336699 0.006991273 0.007687238 0.008403431 0.010070361 0.010963941 0.014272904 0.015197187 0.019462616 0.020948369 0.022390868 0.026928967 0.029107851 0.030521563 0.033534583 0.035487137 0.038791993 0.039818749 0.040007663 0.042937678 0.044923942 0.046837041 0.049683611 0.051002678 0.051257309 0.052303481 0.052809782 0.053509265 0.055392015 0.056119873 0.059625937 0.065385322 0.066039231 0.067058743 0.069648104 0.071411636 0.073828357 0.076486741 0.077573557 0.079034319 0.081305491 0.082503366 0.090159150 0.091823000 0.094153636 0.094871664 0.103778011 0.106510110 0.111448812 0.112666788 0.115081605 0.117010396 0.117386603 0.117925458 0.125164160 0.131372482 0.135126467 0.141308941 0.144469999 0.149462666 0.153527206 0.154842000 0.160073517 0.169510254 0.179128131 0.184650094 0.188710864 0.194417729 0.199478260 0.205779353 0.215460886 0.223971739 0.232068365 0.257236538 0.282051770 0.293657816 0.308249163 0.345411759 0.357589768 0.390387516 0.407893031 0.477260472 0.531099971 0.554075150 0.571812472 0.607409571 0.610638018 0.641612087 0.699540226 0.753277265 0.757259115 0.768513260 0.773782418 0.776109902 0.779899062 0.782171517 0.791562635 0.793335854 0.797627007 0.807847448 0.810066693 0.825639673 0.828003316 0.851485765 0.853757164 0.855996448 0.876170495 0.877958030 0.899215240 0.902704228 0.907513931 0.914453144 0.922612670 0.929408343 0.936858193 1.042633732 1.075566616 1.284983927 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.7701,-1.8596,2.619;-2.556,-2.8607,3.0321;-2.5363,-1.1208,3.4051;-2.0743,-1.6783,1.7817;-4.2214,-1.7536,2.1507;-4.3544,-2.3817,1.2514;-4.4295,-.7153,1.8293;-5.2729,-2.1822,3.1784;-5.113,-3.2368,3.4642;-6.2685,-2.1304,2.7046;-5.315,-1.3385,4.4612;-6.2422,-1.5905,5.0113;-5.3539,-.2631,4.2183;-4.1704,-1.6163,5.399;-2.0164,-.8518,6.4904;-1.5116,-1.5036,5.7521;-2.0011,-1.427,7.4334;-1.2281,.452,6.6288;-1.7893,1.1624,7.2652;-1.1563,.9289,5.6337;.1769,.2737,7.207;.7362,1.22,7.0849;.7242,-.4845,6.6141;.2025,-.1221,8.6851;-.3279,-1.0804,8.8291;-.3626,.631,9.2674;1.6166,-.2435,9.2469;2.1653,.7112,9.1574;1.6034,-.5258,10.3136;2.1945,-1.0121,8.7033;-3.9725,-2.8543,5.7189;-3.9172,-2.846,6.838;-3.4467,-.6154,6.0466;-3.7023,.4103,5.7565;-4.1142,2.3947,9.5288;-4.529,2.1226,10.5155;-4.4713,3.4084,9.2804;-3.015,2.4399,9.6303;-4.5209,1.3844,8.4592;-5.6215,1.3806,8.3503;-4.1166,1.7072,7.4846;-4.0386,-.0257,8.7816;-4.4462,-.3336,9.7648;-2.9417,-.0638,8.8979;-4.4786,-1.1216,7.8349;-4.0618,-2.303,8.0462;-5.5118,-.986,7.4421; -739.265469732869 0 FORWARD BACKWARD 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 -876.52840317 18.51804114 29.13032639 40.27482168 46.32177807 56.88537578 69.73813282 78.10460386 93.68033864 113.07141053 124.25917938 152.14525763 162.82991751 201.02238847 216.59516236 235.55923158 249.17216365 256.55084999 266.95561970 273.30600269 278.43465103 298.01596666 319.38280245 330.17449251 371.07732883 422.06700191 455.92857664 475.98520159 527.67773262 534.69514601 568.77451416 604.90618347 654.76552127 745.17924402 753.10961012 770.49442869 787.69592878 822.84344874 835.43453651 868.70395299 874.02795562 886.19944059 890.95932177 924.33018900 936.96066880 957.31582184 962.43867719 1004.85358516 1007.65362872 1020.46490856 1029.78132851 1055.94117474 1069.27853011 1081.40932805 1099.26776445 1109.10802773 1114.45688400 1119.09338748 1137.36859056 1144.49675674 1150.82615731 1159.86987322 1168.24224178 1209.58462795 1228.14182034 1238.54603882 1253.71677048 1273.42987969 1279.12371151 1290.81543158 1301.32085298 1321.20121938 1322.42832750 1326.11678315 1333.37541280 1344.91668262 1361.17228613 1383.86727912 1387.54506059 1390.48557883 1410.65923368 1412.68205730 1418.14685311 1427.32160354 1431.85348551 1431.97841615 1437.61229974 1462.96541437 1465.75908942 1480.62421883 1482.47890698 1486.19703110 1489.36994284 1490.78130379 1492.64512712 1493.96785940 1494.18304174 1495.25872212 1502.21042681 1503.99774770 1505.26060346 1510.40466929 1537.69532259 1637.18190888 1680.53407153 1878.03233900 2966.42980958 3020.09256881 3026.53446879 3027.59255335 3028.40359620 3028.90841971 3030.01753560 3030.05613062 3030.81269523 3033.18560432 3035.43688840 3043.78037168 3055.32633435 3068.24762305 3072.69192808 3083.25540925 3089.36732923 3093.24781689 3097.06935611 3101.07222324 3109.55972480 3113.98088502 3118.20460230 3123.08556104 3125.84815138 3125.91351723 3130.26330489 3131.22498925 3175.70696765 2.00127722 3.05369579 3.31214852 3.45117075 2.33141867 2.44042530 2.63016049 2.47220679 2.18351100 2.07357835 4.35254100 2.66360309 2.79921098 3.25775070 2.68459479 2.25943411 1.18582143 1.66202829 1.77724540 1.72102453 1.66439428 2.46728721 2.14395358 2.43249286 3.20791894 2.47099306 2.91040699 2.50325406 3.25052056 3.22016084 3.02612894 3.15752780 2.99552981 1.15630961 1.17363569 1.19229788 1.26926128 2.22488333 2.30828315 1.50318218 1.34178671 1.55983548 1.63185322 1.43072639 1.61846952 1.45517413 2.29884807 2.10371498 1.38823314 1.85186847 1.55969621 1.84119539 2.67658703 2.10593027 1.98023105 1.57049695 1.90648029 1.96036917 1.70140348 1.83050826 2.10537832 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