GRRM 23 January 23, 2023 Saddle wB97XD def2svpp -1 1 1 6 1 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 6 1 8 6 1 1 1 6 1 1 6 1 1 6 8 1 216.148 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-774.607453314779 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001885264060 0.000209567133 0.024608929631 0.008704111410 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.004566819 0.000058829 0.000146265 0.000181292 0.000249770 0.000456064 0.000573344 0.000690590 0.001007124 0.001217214 0.001702009 0.002526373 0.002721880 0.003250463 0.003492416 0.003884143 0.005150228 0.006002423 0.006780236 0.008854822 0.009512747 0.010164308 0.010715075 0.017008104 0.020056799 0.022735866 0.024750858 0.026906160 0.029440736 0.029904463 0.030503785 0.033902057 0.036749720 0.038750549 0.040099832 0.042713088 0.046444060 0.047192675 0.047842813 0.050623190 0.051766714 0.051967113 0.053664288 0.056722530 0.058938593 0.061626356 0.066281253 0.067437369 0.072606297 0.072953926 0.074042364 0.074582451 0.077961398 0.079629937 0.082013030 0.082179030 0.087215387 0.094281826 0.100038854 0.101022300 0.110189215 0.112292304 0.113083210 0.113419312 0.119697228 0.121436917 0.131248598 0.139451691 0.141627840 0.142057545 0.146363294 0.153377868 0.155705298 0.162164018 0.171667453 0.176761878 0.185635495 0.186934642 0.194652972 0.203547223 0.210658806 0.214931106 0.226621951 0.247677205 0.254429412 0.296193494 0.303284513 0.334436637 0.379023493 0.411745452 0.438773667 0.482960461 0.497618218 0.543766706 0.570714239 0.601489425 0.625076676 0.656423014 0.732888281 0.743848553 0.751635440 0.759761814 0.761544834 0.780910685 0.782270242 0.786529288 0.786827681 0.794594899 0.796120208 0.818925335 0.819909336 0.825000642 0.847135118 0.849328607 0.861630135 0.865784385 0.884451553 0.890420239 0.897176105 0.917643530 0.922493479 0.924330700 0.940861390 0.973788098 1.442911962 1.537798353 2 6 1 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 6 1 8 6 1 1 1 6 1 1 6 1 1 6 8 1 216.148 AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.2269,-4.5362,10.4122;-2.1381,-5.1545,10.5206;-.7918,-4.4032,11.4185;-.5032,-5.1132,9.8083;-1.5378,-3.1939,9.7564;-.6155,-2.5983,9.6524;-2.2318,-2.6119,10.3902;-2.1486,-3.3474,8.3652;-3.1119,-3.8879,8.4357;-1.4594,-3.9323,7.7303;-1.3661,-1.4823,7.111;-.8102,.5371,5.7065;.2148,.1335,5.7956;-.7335,1.6053,5.9955;-1.2678,.462,4.238;-.5542,1.0278,3.6028;-2.2422,.981,4.1425;-1.422,-.9543,3.6772;-1.8009,-.8943,2.6354;-2.1957,-1.4836,4.2653;-.139,-1.7864,3.6993;.1963,-1.8985,4.745;.6592,-1.2439,3.1538;-.324,-3.1737,3.0889;-.6635,-3.1167,2.0364;.6155,-3.7553,3.1104;-1.0814,-3.7465,3.6544;-.2819,-2.0724,7.0552;-1.6864,-.1796,6.6887;-2.752,.081,6.7016;-2.4345,-2.1175,7.7624;-1.1004,.4701,11.6622;-1.0477,.8362,12.7044;-.0898,.5515,11.2254;-1.3605,-.6039,11.6896;-2.121,1.2595,10.8423;-3.1048,1.2155,11.349;-1.826,2.3248,10.8126;-2.2738,.7633,9.3969;-3.065,1.3511,8.9001;-2.5744,-.2975,9.3768;-.9876,.9657,8.5994;-.6376,2.095,8.2602;-.2255,.1539,8.7178; -774.607364766413 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001531520017 0.000219098229 0.026092227661 0.008702321047 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.003185786 0.000024672 0.000113884 0.000180164 0.000244189 0.000354370 0.000572083 0.000660875 0.001007525 0.001182364 0.001701804 0.002509856 0.002718949 0.003250508 0.003471952 0.003723970 0.005121104 0.005999197 0.006768595 0.008792906 0.009453776 0.010163596 0.010712717 0.017000250 0.020037638 0.022735815 0.024750737 0.026907478 0.029440577 0.029904193 0.030503474 0.033901539 0.036749109 0.038749334 0.040099497 0.042707980 0.046444041 0.047191428 0.047842469 0.050623027 0.051766748 0.051968288 0.053663989 0.056720663 0.058938527 0.061626561 0.066280853 0.067437185 0.072606516 0.072954970 0.074043616 0.074582377 0.077963377 0.079632628 0.082013009 0.082179533 0.087217947 0.094281990 0.100040530 0.101023952 0.110189160 0.112292360 0.113083519 0.113419481 0.119697243 0.121436874 0.131248617 0.139452235 0.141627718 0.142057630 0.146370700 0.153378905 0.155705283 0.162164615 0.171672136 0.176762006 0.185635641 0.186935699 0.194652939 0.203553804 0.210668003 0.214941991 0.226662015 0.247682760 0.254428811 0.296193281 0.303285373 0.334436802 0.379034936 0.411745553 0.438774447 0.482961271 0.497617975 0.543770155 0.570714277 0.601493467 0.625101813 0.656424002 0.732986627 0.743849695 0.751635492 0.759762766 0.761545858 0.780924007 0.782272010 0.786530414 0.786837444 0.794598064 0.796120245 0.818926747 0.819912461 0.825013181 0.847135392 0.849332978 0.861631560 0.865784346 0.884454907 0.890425854 0.897177822 0.917643660 0.922495419 0.924330909 0.940863458 0.973791437 1.443224347 1.537800737 3 6 1 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 6 1 8 6 1 1 1 6 1 1 6 1 1 6 8 1 216.148 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-774.607358600020 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000438937716 0.000097328612 0.028127071701 0.008695933892 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.003353549 0.000042256 0.000144904 0.000181147 0.000241006 0.000435499 0.000581470 0.000677113 0.001008749 0.001195091 0.001702703 0.002515713 0.002721992 0.003251066 0.003496783 0.003764233 0.005142047 0.006001033 0.006778442 0.008830134 0.009468631 0.010165391 0.010713535 0.017007130 0.020049962 0.022736821 0.024750775 0.026906647 0.029440612 0.029904092 0.030503370 0.033902968 0.036753009 0.038750081 0.040099707 0.042711460 0.046444025 0.047192297 0.047842408 0.050623145 0.051766771 0.051967808 0.053666331 0.056726637 0.058938278 0.061626685 0.066286739 0.067438651 0.072606965 0.072954547 0.074045933 0.074582712 0.077965835 0.079631927 0.082013667 0.082180344 0.087219611 0.094281939 0.100040744 0.101023755 0.110188978 0.112292314 0.113083436 0.113419457 0.119697529 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AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.2246,-4.5102,10.4233;-2.1295,-5.1372,10.5357;-.7882,-4.3701,11.4281;-.4968,-5.0815,9.819;-1.5502,-3.1728,9.7646;-.6336,-2.5691,9.6562;-2.2477,-2.5957,10.3989;-2.1629,-3.3354,8.3751;-3.1241,-3.8793,8.4501;-1.4722,-3.921,7.7425;-1.3869,-1.4771,7.1068;-.8295,.5372,5.6957;.1959,.1373,5.7954;-.7591,1.6061,5.984;-1.2703,.4601,4.2222;-.5505,1.0268,3.595;-2.2445,.9771,4.115;-1.4152,-.957,3.6609;-1.776,-.8981,2.6129;-2.1988,-1.485,4.2364;-.1334,-1.7898,3.7066;.1807,-1.9047,4.7586;.676,-1.2464,3.1789;-.3069,-3.1751,3.0881;-.6206,-3.1147,2.0278;.6303,-3.759,3.1308;-1.0793,-3.7476,3.6331;-.2996,-2.0645,7.0594;-1.7124,-.1842,6.6678;-2.776,.0824,6.688;-2.4536,-2.11,7.7661;-1.0812,.4353,11.6573;-1.0265,.7819,12.7058;-.0723,.5279,11.2193;-1.3373,-.6397,11.6652;-2.1075,1.2366,10.8559;-3.088,1.184,11.3675;-1.8138,2.3025,10.841;-2.2694,.7623,9.4042;-3.0619,1.3585,8.9198;-2.5713,-.2977,9.3695;-.9878,.9744,8.604;-.6438,2.1036,8.2639;-.2284,.1583,8.6961; 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AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.2666,-4.4928,10.4241;-2.1676,-5.1267,10.5289;-.8402,-4.3488,11.4327;-.529,-5.0586,9.8264;-1.5966,-3.1581,9.7623;-.6837,-2.5476,9.6619;-2.3036,-2.5862,10.3909;-2.1965,-3.3248,8.3677;-3.1553,-3.8739,8.4346;-1.4972,-3.9063,7.741;-1.4213,-1.4638,7.1033;-.8692,.551,5.6898;.162,.1689,5.8004;-.8167,1.6242,5.9647;-1.2999,.4472,4.2149;-.5901,1.0243,3.5858;-2.2857,.9396,4.097;-1.4071,-.9787,3.667;-1.7647,-.9382,2.6169;-2.1802,-1.5211,4.2435;-.1049,-1.7784,3.7254;.2047,-1.8794,4.7797;.6931,-1.2177,3.1992;-.2391,-3.1715,3.1148;-.5505,-3.1253,2.0543;.7124,-3.7303,3.164;-.997,-3.7612,3.6604;-.3325,-2.0477,7.0582;-1.7467,-.1683,6.6688;-2.8111,.0956,6.6886;-2.4887,-2.1009,7.7561;-1.0029,.4048,11.6265;-.9189,.7362,12.678;-.009,.5143,11.1588;-1.2481,-.6727,11.6257;-2.0617,1.2072,10.8695;-3.0251,1.1374,11.4111;-1.7785,2.2761,10.8613;-2.2647,.7519,9.4169;-3.0763,1.348,8.9648;-2.56,-.3096,9.3779;-1.0094,.9857,8.5813;-.6906,2.123,8.2407;-.2339,.1826,8.6566; 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AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.2652,-4.4946,10.4228;-2.1667,-5.1276,10.528;-.8379,-4.3514,11.431;-.5287,-5.0609,9.8244;-1.5944,-3.1595,9.7616;-.681,-2.5498,9.6606;-2.3003,-2.587,10.3909;-2.1955,-3.3252,8.3675;-3.1544,-3.874,8.4349;-1.4968,-3.9066,7.7399;-1.4206,-1.4638,7.1034;-.8697,.551,5.6891;.1616,.1692,5.7993;-.8174,1.6241,5.9641;-1.301,.4473,4.2145;-.5916,1.0245,3.585;-2.2868,.9396,4.0972;-1.4084,-.9786,3.6668;-1.7658,-.9385,2.6166;-2.1816,-1.5207,4.2436;-.1062,-1.7785,3.7262;.2022,-1.8794,4.7811;.6928,-1.2178,3.2009;-.2397,-3.1715,3.1154;-.5444,-3.1261,2.0516;.7115,-3.7317,3.1711;-1.0027,-3.7593,3.6574;-.3315,-2.0475,7.0589;-1.7467,-.1691,6.6679;-2.8111,.095,6.6887;-2.4878,-2.1009,7.7567;-1.0061,.4054,11.6281;-.9222,.7377,12.6792;-.0115,.512,11.1614;-1.254,-.6714,11.628;-2.0619,1.2096,10.8692;-3.0261,1.1421,11.4092;-1.7765,2.2777,10.8606;-2.2637,.7536,9.4167;-3.0739,1.3503,8.9632;-2.5599,-.3076,9.3777;-1.0071,.9858,8.5828;-.6865,2.1223,8.2421;-.2334,.1813,8.6574; 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AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.2551,-4.511,10.4065;-2.1611,-5.1361,10.5197;-.814,-4.3772,11.4102;-.5313,-5.081,9.7961;-1.5798,-3.1694,9.7561;-.6622,-2.5675,9.6474;-2.2736,-2.594,10.3962;-2.1981,-3.3234,8.3682;-3.1604,-3.8649,8.444;-1.5114,-3.9074,7.7301;-1.4228,-1.4603,7.1075;-.8708,.552,5.6904;.1604,.1702,5.8013;-.8183,1.6258,5.9632;-1.302,.4451,4.2158;-.5924,1.0216,3.5857;-2.2881,.9367,4.0969;-1.4082,-.9816,3.6697;-1.763,-.9425,2.6184;-2.1833,-1.5228,4.2449;-.1064,-1.7822,3.7329;.199,-1.8831,4.7889;.6946,-1.2223,3.2096;-.2402,-3.1751,3.1218;-.542,-3.1286,2.0581;.709,-3.7371,3.18;-1.0058,-3.7617,3.6613;-.3354,-2.0464,7.0587;-1.7474,-.1647,6.6723;-2.8115,.1,6.6929;-2.4884,-2.0943,7.7658;-1.0179,.4126,11.6317;-.9372,.7448,12.6834;-.0203,.5126,11.1695;-1.2727,-.663,11.631;-2.0649,1.2234,10.8671;-3.0316,1.1642,11.4041;-1.7716,2.2895,10.8574;-2.2652,.7655,9.4149;-3.0706,1.3665,8.958;-2.5678,-.294,9.3776;-1.0054,.9878,8.5826;-.6769,2.1224,8.2412;-.2362,.1801,8.663; 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AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.2485,-4.5036,10.4153;-2.1522,-5.1324,10.5273;-.8117,-4.3643,11.42;-.5201,-5.0726,9.8095;-1.5767,-3.1658,9.759;-.6611,-2.5607,9.6508;-2.2744,-2.5908,10.3951;-2.1902,-3.327,8.3698;-3.152,-3.8698,8.4448;-1.5006,-3.913,7.7366;-1.4127,-1.4668,7.1055;-.8567,.547,5.6925;.1725,.1589,5.8004;-.7983,1.619,5.9708;-1.2902,.4507,4.218;-.5768,1.0238,3.5892;-2.2721,.9512,4.1029;-1.4097,-.973,3.6672;-1.768,-.9277,2.6176;-2.1864,-1.5101,4.2437;-.1141,-1.7836,3.7234;.1953,-1.8887,4.7776;.6887,-1.2285,3.1979;-.2595,-3.1746,3.1105;-.5649,-3.125,2.047;.6872,-3.7426,3.1646;-1.0268,-3.7572,3.6522;-.3251,-2.0535,7.0593;-1.7369,-.1722,6.669;-2.8007,.0942,6.6894;-2.4803,-2.101,7.7615;-1.0299,.4177,11.6368;-.9538,.7553,12.6868;-.0311,.5194,11.1776;-1.2805,-.6584,11.6404;-2.0775,1.2206,10.8651;-3.0467,1.1579,11.3971;-1.7896,2.2881,10.8536;-2.2674,.7582,9.413;-3.0724,1.3545,8.9498;-2.5652,-.3026,9.3761;-1.0028,.984,8.5895;-.6752,2.1181,8.2479;-.233,.176,8.6701; 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