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:-2.5375,-1.7401,2.8311;-2.2736,-2.7214,3.2625;-2.3826,-.9804,3.6165;-1.8235,-1.5203,2.0188;-3.9735,-1.7343,2.307;-4.0299,-2.3766,1.4097;-4.2369,-.7146,1.9673;-5.0342,-2.224,3.2976;-4.8197,-3.2653,3.5961;-6.0124,-2.2373,2.7865;-5.1798,-1.3776,4.5717;-6.1083,-1.6853,5.0897;-5.2769,-.3086,4.3177;-4.0548,-1.5711,5.5505;-1.9642,-.6767,6.6537;-1.4382,-1.3584,5.9584;-1.9267,-1.1832,7.6344;-1.2322,.6626,6.7031;-1.7461,1.3322,7.4194;-1.3205,1.1514,5.7144;.2495,.583,7.0786;.6583,1.6073,7.0222;.7913,-.0007,6.3096;.5465,-.0059,8.4698;-.2956,.2236,9.1511;1.4245,.5094,8.8982;.8249,-1.5093,8.4847;1.7036,-1.7493,7.8598;1.0363,-1.8622,9.5089;-.026,-2.0956,8.1009;-3.7971,-2.7909,5.9044;-3.7321,-2.7525,7.0036;-3.4035,-.5218,6.1983;-3.711,.4822,5.8858;-4.4404,2.5674,9.5339;-4.962,2.2815,10.4644;-4.8355,3.5463,9.2131;-3.3713,2.7002,9.7783;-4.626,1.5107,8.4473;-5.7005,1.4176,8.2016;-4.1278,1.8541,7.5243;-4.0803,.1468,8.8601;-4.5189,-.138,9.8368;-2.9899,.1807,9.0287;-4.4169,-1.0219,7.9532;-3.9319,-2.1642,8.2237;-5.4541,-.9702,7.5478; -739.262344941585 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.002380495196 0.000403613082 0.029853305264 0.008421158688 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.089661910 0.000081459 0.000129309 0.000201566 0.000227835 0.000392096 0.000515302 0.000664617 0.000863457 0.001213252 0.002080393 0.002407999 0.002737485 0.002900861 0.003320013 0.003937288 0.006005781 0.006792595 0.007455897 0.008308150 0.008715425 0.010454447 0.011328102 0.013699277 0.015082333 0.017525164 0.020105400 0.022061803 0.027220954 0.029758999 0.030874350 0.033536472 0.035609796 0.039214843 0.039580792 0.041443809 0.045180075 0.047476510 0.048245072 0.049637593 0.050200882 0.051435102 0.052540862 0.053553988 0.054160713 0.055399560 0.056043720 0.059769386 0.064750498 0.066025522 0.067363716 0.069514450 0.069995589 0.073205279 0.075967406 0.076437265 0.077513115 0.081050611 0.081444472 0.089402056 0.092827554 0.094230611 0.097476849 0.099333043 0.102035058 0.104503500 0.110418429 0.113421309 0.115118571 0.115344257 0.117245101 0.125048020 0.132261518 0.135562310 0.139760346 0.142484303 0.147641177 0.154692161 0.157229985 0.163396845 0.169240689 0.177996578 0.180188021 0.188061074 0.196109815 0.199604586 0.204818348 0.215238691 0.222602775 0.229463753 0.265711983 0.281632746 0.306515141 0.312802399 0.355688328 0.378143900 0.397678570 0.430514418 0.472599471 0.518505494 0.553924580 0.573815033 0.609783629 0.617289585 0.641611772 0.702862469 0.747173754 0.755963552 0.767936014 0.770599008 0.775649654 0.778376186 0.780360057 0.791812676 0.792744414 0.798561943 0.805775228 0.810358701 0.825772278 0.826621173 0.852365968 0.852994060 0.854570517 0.875603773 0.881699630 0.899824796 0.901444345 0.904218552 0.917066478 0.923195956 0.928093369 0.933851652 1.055463393 1.134911265 1.302452572 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:-2.5409,-1.747,2.8202;-2.2774,-2.727,3.2551;-2.3793,-.9842,3.6011;-1.8309,-1.5336,2.0026;-3.9799,-1.7399,2.3042;-4.0414,-2.3815,1.4068;-4.2446,-.7198,1.9666;-5.0358,-2.2301,3.2996;-4.8162,-3.2695,3.601;-6.0153,-2.2491,2.7911;-5.1814,-1.3813,4.5722;-6.1059,-1.6945,5.094;-5.287,-.3134,4.316;-4.0502,-1.5688,5.5465;-1.9576,-.6661,6.6435;-1.4243,-1.3433,5.9491;-1.9266,-1.1779,7.6217;-1.2258,.6736,6.7077;-1.7436,1.3378,7.4263;-1.3078,1.1706,5.7224;.2545,.5922,7.0903;.6633,1.6172,7.043;.8008,.0143,6.3201;.5461,-.0054,8.4789;-.2965,.2238,9.1595;1.4252,.5043,8.912;.8192,-1.5099,8.4864;1.6981,-1.7498,7.8617;1.0278,-1.8688,9.5091;-.0331,-2.0913,8.0981;-3.7935,-2.7852,5.9077;-3.7464,-2.7402,7.0202;-3.3935,-.5133,6.1789;-3.698,.4888,5.8559;-4.43,2.5645,9.5349;-4.9467,2.2843,10.47;-4.8216,3.5446,9.214;-3.3583,2.6911,9.7709;-4.63,1.5063,8.4528;-5.707,1.4165,8.2169;-4.1379,1.8422,7.524;-4.0867,.1417,8.8634;-4.5232,-.1446,9.8409;-2.9956,.1707,9.0287;-4.4256,-1.0195,7.9527;-3.9385,-2.1618,8.2183;-5.4586,-.968,7.5382; -739.262448426081 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000727353700 0.000122490443 0.027647733290 0.008421708211 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.089610478 0.000072428 0.000121131 0.000201433 0.000231458 0.000395544 0.000518674 0.000669674 0.000865111 0.001213849 0.002085043 0.002414325 0.002755388 0.002900944 0.003313479 0.003938479 0.006014108 0.006805109 0.007464742 0.008321596 0.008693015 0.010567383 0.011341026 0.013701702 0.015077702 0.017530822 0.020103800 0.022035021 0.027222152 0.029765191 0.030874994 0.033537379 0.035612161 0.039213445 0.039580806 0.041439231 0.045179944 0.047476447 0.048242968 0.049637617 0.050200446 0.051434473 0.052541712 0.053551936 0.054160436 0.055399603 0.056042168 0.059769467 0.064750936 0.066025404 0.067363416 0.069513444 0.069995800 0.073205202 0.075967117 0.076437243 0.077513231 0.081050646 0.081443659 0.089402022 0.092827490 0.094228590 0.097476638 0.099332345 0.102035610 0.104503624 0.110419099 0.113421095 0.115118387 0.115344206 0.117244562 0.125047553 0.132261427 0.135562098 0.139759460 0.142484123 0.147641192 0.154691877 0.157229863 0.163396742 0.169240433 0.177996436 0.180187376 0.188061105 0.196107800 0.199604461 0.204818100 0.215238740 0.222601381 0.229463860 0.265705549 0.281634605 0.306513003 0.312802170 0.355686438 0.378138418 0.397672655 0.430482418 0.472598449 0.518504292 0.553923951 0.573814946 0.609783703 0.617289774 0.641611274 0.702862909 0.747174143 0.755963206 0.767936550 0.770599039 0.775649655 0.778376211 0.780360241 0.791812667 0.792744708 0.798562173 0.805775218 0.810358743 0.825772325 0.826621162 0.852365971 0.852994066 0.854570477 0.875603685 0.881699580 0.899824825 0.901444910 0.904218390 0.917066518 0.923195830 0.928093432 0.933851364 1.055468505 1.134913509 1.302460568 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:-2.5471,-1.7582,2.8068;-2.283,-2.7371,3.2436;-2.3809,-.9932,3.5847;-1.8406,-1.5483,1.9853;-3.9885,-1.7507,2.2973;-4.0552,-2.396,1.4029;-4.2529,-.7316,1.9567;-5.0404,-2.2347,3.2999;-4.8207,-3.2729,3.6054;-6.0223,-2.2549,2.7961;-5.1783,-1.3796,4.569;-6.1013,-1.6881,5.0963;-5.2828,-.3128,4.3086;-4.0441,-1.5657,5.5403;-1.9537,-.6595,6.6389;-1.4159,-1.3299,5.9413;-1.9244,-1.178,7.6136;-1.2263,.682,6.7152;-1.7497,1.3405,7.435;-1.3043,1.1851,5.7327;.2522,.6026,7.1057;.658,1.6292,7.0682;.8049,.032,6.3345;.538,-.004,8.4916;-.3079,.2198,9.17;1.4147,.5037,8.932;.8127,-1.5083,8.4907;1.6944,-1.7432,7.868;1.0175,-1.8734,9.5121;-.0372,-2.0883,8.0953;-3.7846,-2.7816,5.8999;-3.7403,-2.7382,7.0149;-3.389,-.5092,6.1721;-3.6944,.4923,5.848;-4.4139,2.5632,9.5359;-4.919,2.2848,10.4779;-4.8071,3.5441,9.2195;-3.3386,2.6871,9.7579;-4.6304,1.5049,8.457;-5.7105,1.4179,8.2342;-4.1487,1.8387,7.5219;-4.0857,.1393,8.8622;-4.5205,-.1507,9.8394;-2.9945,.1684,9.0259;-4.424,-1.019,7.9478;-3.9357,-2.1618,8.2112;-5.4559,-.9672,7.5316; -739.262465988795 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000639439708 0.000098613554 0.025367524054 0.008420557841 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.089614017 0.000081115 0.000130094 0.000217491 0.000230957 0.000400103 0.000530947 0.000667885 0.000866852 0.001213733 0.002083838 0.002414913 0.002751742 0.002900970 0.003317673 0.003938759 0.006013320 0.006804723 0.007465696 0.008320969 0.008692841 0.010565135 0.011340357 0.013701964 0.015077528 0.017530769 0.020103685 0.022033842 0.027222739 0.029767005 0.030875267 0.033537658 0.035613160 0.039216418 0.039580849 0.041442771 0.045179949 0.047476416 0.048243032 0.049637629 0.050201819 0.051434832 0.052541917 0.053551821 0.054160695 0.055399559 0.056042717 0.059769260 0.064751078 0.066026014 0.067363308 0.069514457 0.069995709 0.073205041 0.075967849 0.076437642 0.077513083 0.081051347 0.081443851 0.089401915 0.092827484 0.094232342 0.097476847 0.099332619 0.102035456 0.104505067 0.110419408 0.113421072 0.115118426 0.115344574 0.117245520 0.125049546 0.132261444 0.135562004 0.139760242 0.142485986 0.147641326 0.154691958 0.157230150 0.163396870 0.169240599 0.177996703 0.180187652 0.188061079 0.196107739 0.199604486 0.204819994 0.215239291 0.222604469 0.229465151 0.265710595 0.281635157 0.306512682 0.312802381 0.355690780 0.378138707 0.397678745 0.430510216 0.472598443 0.518505930 0.553923942 0.573815888 0.609784402 0.617289916 0.641612445 0.702863866 0.747174314 0.755963685 0.767936544 0.770600049 0.775649714 0.778377140 0.780360473 0.791812656 0.792745041 0.798562373 0.805775272 0.810358936 0.825772555 0.826622187 0.852367035 0.852994260 0.854571618 0.875604168 0.881699764 0.899824924 0.901447807 0.904218764 0.917067524 0.923198778 0.928093463 0.933852686 1.055510279 1.134916902 1.302471317 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:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/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:-2.5546,-1.7705,2.7946;-2.2911,-2.7485,3.2336;-2.3842,-1.0033,3.5695;-1.8507,-1.5645,1.9698;-3.9978,-1.7616,2.2903;-4.0697,-2.4115,1.3995;-4.2607,-.7435,1.9452;-5.0471,-2.2372,3.2997;-4.8295,-3.2746,3.6093;-6.0312,-2.2564,2.8002;-5.1762,-1.3754,4.565;-6.0986,-1.6776,5.0974;-5.2777,-.3093,4.3002;-4.0392,-1.5614,5.5335;-1.95,-.6537,6.634;-1.4091,-1.3193,5.9342;-1.9211,-1.1769,7.6062;-1.2259,.6891,6.7187;-1.7551,1.3446,7.4367;-1.2985,1.1947,5.7372;.25,.6114,7.1193;.6537,1.639,7.0888;.8097,.0451,6.3499;.5271,-.0002,8.5048;-.3256,.2166,9.1772;1.3977,.5094,8.9551;.8085,-1.5032,8.499;1.6971,-1.731,7.8833;1.0054,-1.8725,9.5204;-.0352,-2.0849,8.0927;-3.7781,-2.7775,5.8918;-3.736,-2.7352,7.0079;-3.3847,-.5046,6.1655;-3.6917,.497,5.8435;-4.398,2.5589,9.5384;-4.8937,2.2802,10.4852;-4.7931,3.5408,9.2272;-3.3204,2.681,9.7494;-4.6269,1.5023,8.4606;-5.7091,1.4181,8.2475;-4.1528,1.8357,7.5217;-4.082,.1352,8.8603;-4.5158,-.1581,9.837;-2.9907,.1634,9.0233;-4.4207,-1.0201,7.9427;-3.9318,-2.1633,8.2026;-5.4522,-.9675,7.5254; -739.262476300370 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000175903639 0.000048136314 0.031063345687 0.008419994195 0.000300000000 0.000200000000 0.002558218815 0.001705479210 -0.089613528 0.000086508 0.000139854 0.000203748 0.000233430 0.000395789 0.000526268 0.000667702 0.000866391 0.001213981 0.002084298 0.002415400 0.002752439 0.002901221 0.003317783 0.003938848 0.006013318 0.006805713 0.007465355 0.008321089 0.008692978 0.010569707 0.011340780 0.013702196 0.015077947 0.017530731 0.020103554 0.022036332 0.027222746 0.029767647 0.030875426 0.033537742 0.035613372 0.039216989 0.039580930 0.041442387 0.045180161 0.047476690 0.048243121 0.049637615 0.050202523 0.051434673 0.052541847 0.053551479 0.054160783 0.055399533 0.056042538 0.059769065 0.064751207 0.066026199 0.067363279 0.069513842 0.069995336 0.073204663 0.075967751 0.076437433 0.077512880 0.081051642 0.081443876 0.089401910 0.092827509 0.094233445 0.097476914 0.099332623 0.102035357 0.104506064 0.110419569 0.113421035 0.115118251 0.115344802 0.117245454 0.125051770 0.132261390 0.135561971 0.139760529 0.142486083 0.147641441 0.154691900 0.157230107 0.163397189 0.169240799 0.177996510 0.180187701 0.188061321 0.196107640 0.199604975 0.204819749 0.215239439 0.222602570 0.229462476 0.265710382 0.281634892 0.306512419 0.312803143 0.355690872 0.378138405 0.397678528 0.430509139 0.472598370 0.518505988 0.553924045 0.573815911 0.609784444 0.617289914 0.641612438 0.702863923 0.747174314 0.755963720 0.767937227 0.770599986 0.775649709 0.778377271 0.780360405 0.791813064 0.792744953 0.798562498 0.805775499 0.810358969 0.825772488 0.826622184 0.852367006 0.852994213 0.854571637 0.875604163 0.881699963 0.899824967 0.901447708 0.904219037 0.917067383 0.923198708 0.928093503 0.933852778 1.055510719 1.134916943 1.302470885 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:-2.5611,-1.7814,2.7842;-2.2987,-2.7586,3.2257;-2.3872,-1.0123,3.5565;-1.8587,-1.5795,1.9572;-4.0054,-1.7708,2.2835;-4.0814,-2.4245,1.3959;-4.2664,-.7536,1.9346;-5.0531,-2.2389,3.2979;-4.838,-3.2758,3.6109;-6.0389,-2.2567,2.8018;-5.1748,-1.3717,4.5601;-6.0968,-1.6681,5.0965;-5.2732,-.3062,4.2918;-4.0361,-1.5585,5.5266;-1.9478,-.6496,6.6287;-1.4047,-1.3101,5.9257;-1.9182,-1.1778,7.5981;-1.2272,.6946,6.7209;-1.7621,1.3474,7.4372;-1.2949,1.2025,5.7403;.2463,.6192,7.1309;.648,1.6476,7.105;.8123,.0555,6.3643;.5149,.0055,8.5172;-.3443,.2167,9.1831;1.3794,.518,8.976;.8033,-1.4961,8.5099;1.6986,-1.7182,7.9018;.9925,-1.8675,9.532;-.0339,-2.0804,8.0941;-3.7733,-2.7747,5.8823;-3.7322,-2.7349,6.9988;-3.383,-.502,6.1609;-3.6911,.4999,5.8404;-4.3786,2.5547,9.541;-4.8626,2.276,10.4941;-4.776,3.5375,9.2356;-3.2981,2.6749,9.7382;-4.6229,1.4991,8.4653;-5.7078,1.4177,8.2646;-4.1587,1.8316,7.521;-4.077,.1306,8.8584;-4.5081,-.1663,9.8352;-2.9852,.1585,9.0188;-4.4172,-1.0213,7.9371;-3.9289,-2.1655,8.1942;-5.4489,-.9669,7.521; -739.262481485697 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000297504574 0.000061712540 0.015851097327 0.005694185576 0.000300000000 0.000200000000 0.001512581786 0.001008387857 -0.089615089 0.000112239 0.000119669 0.000223119 0.000231083 0.000394221 0.000525675 0.000668934 0.000866608 0.001214016 0.002084324 0.002415207 0.002752397 0.002901552 0.003317793 0.003938857 0.006013269 0.006805218 0.007465082 0.008321169 0.008692887 0.010570331 0.011340989 0.013702213 0.015078054 0.017530670 0.020103495 0.022038076 0.027222738 0.029767982 0.030875476 0.033537807 0.035613574 0.039217176 0.039580911 0.041442353 0.045180180 0.047476772 0.048243001 0.049637514 0.050203013 0.051434582 0.052541809 0.053551211 0.054160553 0.055399593 0.056042407 0.059768641 0.064751085 0.066026494 0.067363203 0.069513404 0.069995043 0.073204365 0.075967734 0.076437415 0.077512775 0.081051819 0.081443929 0.089401640 0.092827458 0.094233666 0.097476915 0.099332679 0.102035229 0.104506424 0.110419700 0.113420964 0.115118197 0.115344989 0.117245504 0.125052962 0.132261367 0.135562085 0.139760466 0.142487376 0.147641414 0.154691826 0.157230140 0.163397161 0.169240811 0.177996380 0.180187697 0.188061275 0.196107558 0.199605111 0.204820999 0.215239075 0.222605699 0.229460554 0.265712393 0.281635160 0.306515048 0.312802947 0.355690975 0.378139923 0.397679612 0.430509185 0.472598400 0.518506106 0.553923998 0.573816012 0.609784628 0.617289939 0.641612460 0.702863973 0.747174286 0.755963765 0.767937415 0.770600693 0.775649692 0.778377431 0.780360611 0.791813474 0.792744887 0.798562324 0.805776019 0.810358970 0.825772436 0.826622187 0.852367539 0.852994148 0.854572695 0.875604190 0.881700474 0.899824988 0.901449342 0.904219402 0.917067437 0.923200437 0.928093480 0.933852788 1.055511189 1.134917276 1.302470705 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:-2.5672,-1.7928,2.7756;-2.307,-2.7697,3.219;-2.3889,-1.0222,3.5454;-1.8662,-1.5954,1.9462;-4.0127,-1.7788,2.2785;-4.0936,-2.4358,1.3937;-4.2708,-.762,1.9262;-5.0594,-2.2387,3.2978;-4.8478,-3.2754,3.6138;-6.0469,-2.2539,2.8048;-5.1731,-1.3665,4.5572;-6.0949,-1.6567,5.0976;-5.2678,-.3015,4.2856;-4.0325,-1.5546,5.5214;-1.9446,-.6461,6.6256;-1.3998,-1.3031,5.9206;-1.9153,-1.1779,7.593;-1.2261,.6989,6.7236;-1.7643,1.3492,7.4397;-1.2913,1.2092,5.7441;.246,.6248,7.1387;.6464,1.6538,7.1155;.8155,.0627,6.3736;.5103,.0099,8.5253;-.3518,.2185,9.188;1.3719,.5233,8.9882;.8016,-1.4912,8.5174;1.7001,-1.7108,7.9134;.9864,-1.8638,9.5398;-.0326,-2.0764,8.0967;-3.769,-2.7713,5.8752;-3.7288,-2.7332,6.9921;-3.3796,-.4987,6.1569;-3.6885,.5035,5.8385;-4.3729,2.55,9.5445;-4.8564,2.2695,10.4967;-4.7693,3.5339,9.2417;-3.2927,2.6684,9.7414;-4.6187,1.4972,8.4671;-5.7033,1.4173,8.2669;-4.155,1.8315,7.5237;-4.0737,.1274,8.857;-4.505,-.1716,9.833;-2.982,.1542,9.0175;-4.4143,-1.0222,7.9331;-3.926,-2.167,8.1875;-5.4458,-.9668,7.5166; -739.262481832481 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000305967393 0.000069351546 0.045005686574 0.008209497793 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.089615233 0.000015633 0.000125759 0.000227523 0.000294581 0.000397322 0.000530696 0.000710785 0.000867262 0.001216164 0.002084342 0.002414888 0.002752643 0.002901418 0.003317760 0.003939060 0.006013226 0.006805128 0.007466109 0.008321899 0.008692950 0.010570694 0.011341156 0.013702203 0.015078025 0.017530819 0.020103726 0.022038453 0.027222670 0.029768334 0.030875481 0.033537840 0.035613525 0.039217219 0.039581000 0.041442334 0.045180271 0.047476906 0.048242941 0.049637496 0.050203334 0.051434550 0.052542635 0.053551304 0.054160711 0.055399710 0.056042643 0.059768343 0.064751020 0.066029134 0.067364150 0.069513202 0.069994780 0.073204012 0.075967812 0.076437413 0.077516695 0.081052756 0.081443969 0.089401818 0.092827407 0.094233944 0.097476930 0.099332639 0.102035144 0.104506527 0.110419790 0.113420933 0.115119254 0.115346631 0.117247052 0.125053093 0.132261397 0.135562385 0.139760579 0.142489842 0.147642648 0.154691978 0.157231289 0.163397151 0.169241030 0.177996437 0.180187719 0.188064276 0.196107556 0.199606390 0.204830620 0.215248702 0.222642760 0.229459703 0.265731263 0.281635052 0.306524984 0.312803509 0.355691273 0.378152696 0.397688924 0.430511099 0.472598881 0.518506298 0.553924294 0.573816424 0.609786122 0.617289954 0.641612741 0.702864039 0.747174431 0.755964009 0.767937342 0.770604042 0.775649831 0.778377267 0.780361797 0.791814119 0.792746940 0.798562642 0.805776144 0.810358982 0.825773691 0.826622190 0.852376206 0.852995779 0.854574892 0.875604338 0.881700643 0.899826020 0.901469640 0.904222438 0.917067541 0.923202139 0.928095622 0.933852865 1.055511236 1.134917365 1.302471103 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:-2.5695,-1.8005,2.7704;-2.3118,-2.7776,3.2147;-2.3891,-1.0298,3.5394;-1.8683,-1.6057,1.9408;-4.0151,-1.783,2.2737;-4.0981,-2.4411,1.3901;-4.2705,-.7661,1.92;-5.0623,-2.2384,3.2941;-4.8535,-3.2751,3.6115;-6.0501,-2.2512,2.8017;-5.1727,-1.3642,4.5521;-6.0947,-1.6511,5.0935;-5.2651,-.2994,4.279;-4.032,-1.5537,5.5159;-1.9446,-.6448,6.6221;-1.3981,-1.2988,5.9159;-1.9151,-1.1791,7.588;-1.2291,.7014,6.7241;-1.7719,1.3501,7.4381;-1.2913,1.2121,5.7447;.2413,.6301,7.1454;.6399,1.6598,7.123;.8151,.0685,6.3833;.5008,.017,8.5337;-.3651,.2237,9.1921;1.3586,.5332,9.0005;.7964,-1.4832,8.5282;1.6992,-1.7005,7.9298;.976,-1.8548,9.5519;-.0335,-2.0707,8.1026;-3.7683,-2.7708,5.8681;-3.7291,-2.7343,6.9854;-3.3796,-.4983,6.153;-3.6889,.5042,5.8356;-4.3496,2.5468,9.5452;-4.8114,2.2675,10.5101;-4.7533,3.5303,9.2503;-3.2635,2.6656,9.7169;-4.6204,1.4926,8.4733;-5.7101,1.4154,8.2943;-4.1734,1.8237,7.5194;-4.0717,.1223,8.8557;-4.4979,-.1805,9.8329;-2.9794,.1501,9.0113;-4.4144,-1.0247,7.9293;-3.9266,-2.1703,8.1811;-5.4458,-.9676,7.5129; -739.262476566989 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001350099459 0.000249884293 0.028985724378 0.008485106703 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.089615154 -0.000087865 0.000131133 0.000227623 0.000316379 0.000396903 0.000554096 0.000833404 0.000909049 0.001235328 0.002085726 0.002415234 0.002757202 0.002902496 0.003318121 0.003941321 0.006013201 0.006805678 0.007468209 0.008323039 0.008692900 0.010570909 0.011341298 0.013702198 0.015078075 0.017531195 0.020104448 0.022038461 0.027222769 0.029769097 0.030875497 0.033537868 0.035613508 0.039217179 0.039581599 0.041442421 0.045180320 0.047476834 0.048243022 0.049637487 0.050203315 0.051434625 0.052544552 0.053553198 0.054161225 0.055399832 0.056042804 0.059767811 0.064751773 0.066037742 0.067366792 0.069513037 0.069995319 0.073203974 0.075967982 0.076437800 0.077536551 0.081054158 0.081444681 0.089404275 0.092827456 0.094234026 0.097476956 0.099332660 0.102035042 0.104506568 0.110419802 0.113420893 0.115122677 0.115349896 0.117253772 0.125053200 0.132261487 0.135563396 0.139762530 0.142496786 0.147644294 0.154693029 0.157232786 0.163397210 0.169241364 0.177996646 0.180187696 0.188083670 0.196108244 0.199607555 0.204873164 0.215278203 0.222840675 0.229461089 0.265798081 0.281638287 0.306565678 0.312805768 0.355691573 0.378221169 0.397724571 0.430514718 0.472599059 0.518506318 0.553933010 0.573816623 0.609794509 0.617289971 0.641612709 0.702864053 0.747174626 0.755964562 0.767937258 0.770613493 0.775650017 0.778377205 0.780362596 0.791824278 0.792752936 0.798564487 0.805776303 0.810358994 0.825775663 0.826622236 0.852418763 0.852997920 0.854586396 0.875604649 0.881701414 0.899826171 0.901547672 0.904237154 0.917068176 0.923213869 0.928100834 0.933855506 1.055511548 1.134917331 1.302471014 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:-2.577,-1.806,2.7613;-2.3198,-2.7829,3.2064;-2.3936,-1.0346,3.5291;-1.8775,-1.6132,1.9297;-4.0238,-1.787,2.2681;-4.1102,-2.4462,1.3856;-4.2785,-.7702,1.9136;-5.0693,-2.2393,3.2918;-4.8614,-3.276,3.6099;-6.0585,-2.2511,2.8021;-5.1746,-1.3634,4.5491;-6.0957,-1.6483,5.0935;-5.2662,-.2988,4.2751;-4.0316,-1.5535,5.5104;-1.9426,-.6442,6.6139;-1.3956,-1.2948,5.9048;-1.9111,-1.1819,7.5779;-1.2296,.7031,6.7196;-1.7777,1.3514,7.4299;-1.2866,1.2132,5.7394;.238,.6346,7.1515;.6361,1.6645,7.1282;.818,.0706,6.3957;.4869,.027,8.5445;-.3868,.2316,9.1937;1.3377,.5484,9.0186;.7888,-1.4719,8.5461;1.6999,-1.6869,7.9588;.9577,-1.8403,9.5729;-.0338,-2.0639,8.1118;-3.7668,-2.7708,5.8606;-3.7261,-2.7357,6.9779;-3.3784,-.4985,6.1474;-3.689,.5041,5.8317;-4.3345,2.5396,9.5497;-4.8035,2.2605,10.5084;-4.7292,3.5268,9.2557;-3.2512,2.6508,9.7287;-4.6048,1.4902,8.4755;-5.6926,1.4169,8.2934;-4.1554,1.8232,7.5253;-4.0611,.1169,8.8544;-4.4871,-.1864,9.8313;-2.9685,.1406,9.0088;-4.4086,-1.0271,7.9262;-3.9217,-2.174,8.1743;-5.441,-.9675,7.5129; -739.262472280192 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001161929823 0.000240619516 0.027908837365 0.008406629263 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.089615140 -0.000132983 0.000130878 0.000234517 0.000313008 0.000405796 0.000564690 0.000857231 0.001018212 0.001277797 0.002085858 0.002415242 0.002769179 0.002906037 0.003324429 0.003943786 0.006013143 0.006805931 0.007472702 0.008323608 0.008693023 0.010570723 0.011341246 0.013702339 0.015078037 0.017532171 0.020104880 0.022038489 0.027223577 0.029770727 0.030875488 0.033537906 0.035613494 0.039217192 0.039583849 0.041442456 0.045180311 0.047476784 0.048243742 0.049637672 0.050203383 0.051434566 0.052544169 0.053552690 0.054162609 0.055399701 0.056042606 0.059767668 0.064752470 0.066049298 0.067368599 0.069513141 0.069994974 0.073203605 0.075967807 0.076437703 0.077566047 0.081054760 0.081448236 0.089408455 0.092827744 0.094235536 0.097476961 0.099332634 0.102034992 0.104506640 0.110420088 0.113420848 0.115126062 0.115352772 0.117263878 0.125054614 0.132262298 0.135563217 0.139763660 0.142502871 0.147644024 0.154698865 0.157233330 0.163399345 0.169241742 0.177996872 0.180187754 0.188119715 0.196113134 0.199609771 0.204938168 0.215321442 0.223117485 0.229462667 0.265884306 0.281647980 0.306598959 0.312818177 0.355695078 0.378333524 0.397760739 0.430525814 0.472600317 0.518508521 0.553962410 0.573820034 0.609804530 0.617289996 0.641613039 0.702864957 0.747175141 0.755964558 0.767951517 0.770627375 0.775650007 0.778383329 0.780364629 0.791847138 0.792760709 0.798576294 0.805785341 0.810359026 0.825777733 0.826622650 0.852468096 0.852998466 0.854604816 0.875604667 0.881702445 0.899826318 0.901701550 0.904243657 0.917068586 0.923215628 0.928113213 0.933866336 1.055511693 1.134923298 1.302470887 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:-2.5702,-1.7985,2.7705;-2.3117,-2.7754,3.2147;-2.3901,-1.0276,3.5396;-1.8694,-1.6031,1.9406;-4.016,-1.7821,2.2742;-4.0987,-2.4399,1.3903;-4.2724,-.7653,1.921;-5.0627,-2.2389,3.2947;-4.8529,-3.2756,3.6116;-6.0506,-2.2525,2.8025;-5.1736,-1.3653,4.5532;-6.0953,-1.6533,5.0947;-5.2669,-.3005,4.2805;-4.0325,-1.5543,5.5167;-1.9444,-.6453,6.6211;-1.3985,-1.2995,5.9145;-1.9143,-1.1796,7.5871;-1.2286,.7008,6.7226;-1.771,1.3499,7.4364;-1.2907,1.2112,5.7429;.2417,.6293,7.1442;.6408,1.6589,7.1212;.8155,.0669,6.3826;.5004,.0171,8.5331;-.366,.224,9.1908;1.3578,.5336,9.0002;.7959,-1.4832,8.5287;1.699,-1.7008,7.9309;.9749,-1.8542,9.5527;-.0338,-2.071,8.103;-3.7686,-2.7713,5.869;-3.7285,-2.7345,6.9862;-3.3797,-.4988,6.1531;-3.6892,.5036,5.8356;-4.3537,2.5461,9.546;-4.826,2.2667,10.504;-4.7516,3.5309,9.2482;-3.2709,2.6623,9.7295;-4.615,1.4938,8.4717;-5.702,1.4168,8.2837;-4.161,1.8264,7.5229;-4.0694,.1228,8.856;-4.4973,-.1785,9.8327;-2.9772,.1488,9.013;-4.4129,-1.0244,7.9302;-3.9253,-2.1701,8.182;-5.4447,-.9671,7.5148; -739.262480828472 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000324498219 0.000060754294 0.027973001433 0.008474334048 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.089615124 -0.000134460 0.000069628 0.000242049 0.000270216 0.000413685 0.000540038 0.000856720 0.000897411 0.001250953 0.002083489 0.002417621 0.002770314 0.002910545 0.003328328 0.003945384 0.006013196 0.006805283 0.007480173 0.008324086 0.008693410 0.010570912 0.011341187 0.013702362 0.015078129 0.017532824 0.020105655 0.022038445 0.027224684 0.029773804 0.030875567 0.033537986 0.035613537 0.039217230 0.039587409 0.041442843 0.045180268 0.047477072 0.048244548 0.049637711 0.050203381 0.051434927 0.052541921 0.053552530 0.054163517 0.055399529 0.056042608 0.059768630 0.064753088 0.066063341 0.067371789 0.069513306 0.069995355 0.073204157 0.075967757 0.076437772 0.077613881 0.081057054 0.081452413 0.089417204 0.092828415 0.094237113 0.097476982 0.099332802 0.102035077 0.104506959 0.110420147 0.113421223 0.115130588 0.115355043 0.117278627 0.125056544 0.132262655 0.135562924 0.139764851 0.142510619 0.147643892 0.154707135 0.157233769 0.163400093 0.169241986 0.177997225 0.180187997 0.188164776 0.196115768 0.199610667 0.205021746 0.215345703 0.223539107 0.229468514 0.265990894 0.281660552 0.306667179 0.312821258 0.355695317 0.378461511 0.397820689 0.430536384 0.472600753 0.518508975 0.554002464 0.573821226 0.609814673 0.617290251 0.641613457 0.702866051 0.747175261 0.755964573 0.767954386 0.770646351 0.775650044 0.778384323 0.780367097 0.791876508 0.792770505 0.798582021 0.805786892 0.810359070 0.825779017 0.826622747 0.852523472 0.852999120 0.854626630 0.875604761 0.881702777 0.899826837 0.901840700 0.904261200 0.917069285 0.923225213 0.928119562 0.933877011 1.055511749 1.134928274 1.302471407 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:-2.5741,-1.7789,2.7694;-2.3077,-2.7559,3.2087;-2.3973,-1.0101,3.5413;-1.8768,-1.5751,1.9386;-4.0213,-1.7703,2.2767;-4.1017,-2.4244,1.3898;-4.2857,-.7537,1.9289;-5.0624,-2.2391,3.2975;-4.8448,-3.2758,3.6092;-6.0514,-2.2573,2.8075;-5.1763,-1.3721,4.5604;-6.0956,-1.6677,5.1018;-5.2753,-.3065,4.2927;-4.0328,-1.5599,5.5212;-1.9415,-.6518,6.6197;-1.399,-1.3113,5.9156;-1.9107,-1.1809,7.5884;-1.2214,.6924,6.7125;-1.7624,1.348,7.4215;-1.281,1.1962,5.7292;.2482,.618,7.1363;.6522,1.6452,7.1043;.8202,.046,6.3806;.5022,.017,8.5312;-.3658,.2313,9.1846;1.3593,.5357,8.9964;.7948,-1.4836,8.5405;1.7,-1.7082,7.9483;.9689,-1.8464,9.5685;-.0346,-2.0732,8.1163;-3.7685,-2.7764,5.8749;-3.7251,-2.7374,6.9916;-3.3774,-.5039,6.1542;-3.6865,.4984,5.8359;-4.3679,2.5473,9.5428;-4.8517,2.2656,10.4957;-4.7656,3.5307,9.24;-3.2869,2.667,9.7401;-4.6116,1.4948,8.464;-5.6965,1.4136,8.2628;-4.1472,1.8301,7.5205;-4.065,.1257,8.8539;-4.494,-.1723,9.8313;-2.9729,.1531,9.0118;-4.4076,-1.0251,7.9324;-3.9189,-2.1696,8.1872;-5.4404,-.9702,7.5189; -739.262478276620 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000634451681 0.000140057699 0.034521258650 0.008430650533 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.089615226 -0.000059771 0.000149599 0.000215831 0.000281187 0.000410526 0.000566449 0.000855798 0.000890755 0.001248945 0.002084771 0.002420592 0.002770248 0.002911762 0.003328954 0.003947125 0.006013215 0.006805638 0.007480711 0.008324640 0.008694792 0.010570926 0.011341144 0.013702370 0.015078185 0.017533017 0.020105866 0.022038466 0.027225301 0.029775239 0.030875599 0.033537985 0.035613927 0.039218158 0.039588517 0.041443119 0.045180300 0.047477218 0.048244643 0.049638063 0.050203510 0.051435117 0.052543881 0.053554045 0.054164013 0.055399927 0.056042072 0.059769393 0.064753700 0.066063403 0.067374930 0.069516182 0.069996652 0.073206990 0.075968062 0.076438983 0.077621789 0.081061433 0.081454753 0.089418634 0.092828451 0.094237134 0.097477164 0.099334944 0.102035265 0.104507262 0.110420177 0.113421352 0.115132059 0.115355017 0.117283300 0.125058134 0.132263685 0.135565099 0.139764965 0.142510785 0.147644131 0.154713042 0.157234689 0.163400203 0.169242135 0.177997711 0.180188144 0.188175810 0.196116997 0.199616621 0.205036237 0.215354453 0.223620972 0.229471288 0.266009693 0.281661850 0.306687683 0.312821894 0.355699504 0.378498481 0.397834684 0.430536831 0.472600827 0.518509154 0.554023934 0.573824880 0.609814761 0.617290382 0.641616033 0.702866217 0.747175390 0.755964886 0.767963902 0.770659459 0.775652402 0.778386972 0.780368719 0.791887950 0.792783117 0.798582098 0.805792612 0.810359178 0.825782540 0.826625151 0.852547883 0.852999958 0.854626925 0.875605568 0.881705198 0.899831447 0.901881360 0.904280187 0.917069942 0.923230427 0.928119764 0.933880407 1.055512803 1.134929032 1.302476220 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:-2.566,-1.7896,2.7781;-2.3051,-2.7664,3.2212;-2.389,-1.0193,3.5485;-1.8647,-1.5909,1.9494;-4.0112,-1.7766,2.28;-4.0907,-2.4327,1.3945;-4.2703,-.7598,1.9286;-5.058,-2.2389,3.2979;-4.8453,-3.2756,3.6131;-6.0451,-2.2548,2.8041;-5.1738,-1.3682,4.5581;-6.0955,-1.6603,5.0974;-5.2698,-.3031,4.2874;-4.0336,-1.5558,5.5228;-1.9452,-.647,6.6256;-1.4009,-1.3046,5.9209;-1.9155,-1.178,7.5934;-1.2264,.6978,6.7223;-1.7645,1.3487,7.4379;-1.2915,1.2073,5.7423;.2457,.6232,7.1374;.6466,1.652,7.1141;.8151,.0609,6.3724;.5094,.0081,8.5242;-.3541,.2149,9.1859;1.3696,.5225,8.9888;.8028,-1.4926,8.5154;1.7038,-1.7102,7.9138;.9849,-1.8661,9.5381;-.0293,-2.0785,8.0911;-3.7702,-2.7723,5.8772;-3.7293,-2.7336,6.9939;-3.3803,-.4996,6.1576;-3.6891,.5025,5.8385;-4.3736,2.5516,9.5434;-4.8555,2.2712,10.497;-4.7715,3.5349,9.2404;-3.2926,2.6713,9.7385;-4.6199,1.4979,8.4665;-5.705,1.4172,8.2673;-4.1571,1.8318,7.522;-4.0736,.1288,8.8569;-4.5041,-.1697,9.8334;-2.9819,.1563,9.0166;-4.4144,-1.0217,7.9341;-3.9259,-2.1662,8.1893;-5.4461,-.9667,7.5181; -739.262481964785 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000269434595 0.000071948868 0.030463963723 0.008420541398 0.000300000000 0.000200000000 0.001670164145 0.001113442764 -0.089615363 -0.000077830 0.000083425 0.000183854 0.000270265 0.000454210 0.000693206 0.000802701 0.000871010 0.001245945 0.002089000 0.002418820 0.002770756 0.002915470 0.003328309 0.003949239 0.006013210 0.006806107 0.007477230 0.008325334 0.008694746 0.010569294 0.011341896 0.013702703 0.015077592 0.017531983 0.020105723 0.022039044 0.027225315 0.029775013 0.030875480 0.033537969 0.035613771 0.039219266 0.039588313 0.041443004 0.045180559 0.047477170 0.048245137 0.049639979 0.050203594 0.051435093 0.052542901 0.053556492 0.054163958 0.055399925 0.056045188 0.059769894 0.064752831 0.066061638 0.067374837 0.069512812 0.069994202 0.073204954 0.075967237 0.076437414 0.077625613 0.081064987 0.081452708 0.089418274 0.092828520 0.094237512 0.097480401 0.099333814 0.102035114 0.104507071 0.110420281 0.113421706 0.115131434 0.115355401 0.117284410 0.125056076 0.132263289 0.135562668 0.139763465 0.142510246 0.147647466 0.154712249 0.157237983 0.163401554 0.169242128 0.177997158 0.180189422 0.188174549 0.196117346 0.199687304 0.205031434 0.215335828 0.223602098 0.229577980 0.265989474 0.281661570 0.306718837 0.312841346 0.355733516 0.378475236 0.397868614 0.430536309 0.472604736 0.518516753 0.554016649 0.573832380 0.609813883 0.617291557 0.641617149 0.702866284 0.747179221 0.755965692 0.767997818 0.770662530 0.775652095 0.778409273 0.780362416 0.791887330 0.792783321 0.798592199 0.805807628 0.810359350 0.825781908 0.826625276 0.852540591 0.853003146 0.854631558 0.875607134 0.881711988 0.899831214 0.901863811 0.904301841 0.917070126 0.923235536 0.928119404 0.933878108 1.055515254 1.134926978 1.302478521 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:-2.5589,-1.7677,2.7868;-2.2916,-2.7443,3.2266;-2.3897,-.9991,3.5605;-1.857,-1.5605,1.9607;-4.0029,-1.7639,2.2848;-4.0742,-2.4149,1.3949;-4.2696,-.7471,1.9391;-5.0489,-2.2418,3.2964;-4.8279,-3.2785,3.606;-6.034,-2.2638,2.7989;-5.1775,-1.3798,4.5615;-6.0988,-1.683,5.0952;-5.2807,-.3139,4.2966;-4.0392,-1.5644,5.5288;-1.9505,-.6536,6.6284;-1.4072,-1.314,5.9254;-1.9205,-1.1814,7.598;-1.2309,.6912,6.7196;-1.767,1.3445,7.4346;-1.2982,1.1979,5.7383;.2421,.6173,7.1309;.6429,1.6461,7.1044;.8092,.0533,6.3655;.51,.0053,8.518;-.3499,.2157,9.1824;1.3729,.5192,8.9771;.8007,-1.4958,8.5126;1.6959,-1.7174,7.9054;.9901,-1.866,9.5345;-.0351,-2.0813,8.0975;-3.7762,-2.7801,5.8866;-3.7353,-2.738,7.0032;-3.3858,-.5068,6.1607;-3.694,.4944,5.8384;-4.3651,2.5584,9.5331;-4.8386,2.2844,10.4921;-4.7644,3.5405,9.2284;-3.2828,2.6783,9.7179;-4.623,1.4986,8.465;-5.7099,1.4187,8.2756;-4.1678,1.8261,7.5148;-4.0764,.1304,8.8582;-4.5043,-.165,9.8368;-2.9843,.1584,9.0151;-4.4196,-1.0227,7.9394;-3.932,-2.1669,8.1973;-5.4515,-.9678,7.5237; 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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:-2.564,-1.7886,2.7797;-2.3032,-2.7654,3.2228;-2.3878,-1.0184,3.5504;-1.862,-1.5896,1.9517;-4.0087,-1.776,2.2804;-4.0872,-2.4317,1.3945;-4.2679,-.7591,1.9292;-5.0563,-2.2392,3.2971;-4.8434,-3.2759,3.6121;-6.0428,-2.2554,2.8024;-5.1739,-1.369,4.5576;-6.0959,-1.6618,5.0959;-5.2701,-.3039,4.2871;-4.0345,-1.5564,5.5232;-1.9466,-.6473,6.6268;-1.402,-1.3049,5.9223;-1.9171,-1.1783,7.5946;-1.2281,.6976,6.7235;-1.7656,1.3481,7.4399;-1.2944,1.2076,5.7439;.2445,.6236,7.1367;.6447,1.6527,7.1134;.813,.0619,6.3707;.5107,.0081,8.5227;-.3505,.2164,9.1866;1.3728,.5214,8.9847;.8021,-1.4929,8.5137;1.6998,-1.7121,7.9086;.9882,-1.866,9.5356;-.0324,-2.0779,8.0937;-3.7713,-2.7729,5.8779;-3.7311,-2.734,6.9947;-3.3816,-.5002,6.1582;-3.6903,.5018,5.8388;-4.3706,2.5523,9.5421;-4.8491,2.2733,10.4975;-4.769,3.5355,9.2397;-3.2891,2.6716,9.7332;-4.6215,1.4976,8.4674;-5.7072,1.4177,8.2719;-4.1615,1.83,7.5212;-4.0754,.1284,8.8575;-4.5054,-.1702,9.8342;-2.9835,.1558,9.0168;-4.4164,-1.0219,7.9346;-3.9283,-2.1666,8.1899;-5.4479,-.9667,7.5182; 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