Gaussian 16 GINC-KIMIK2228 EAPALOO mb_f18_TS_m_r_f104_SEGPHOS_a_m2_freq_TS_m1_freq_TS_IRC_r AM64L-G16RevA.03 19-Sep-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 633 C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] C1[X(C103H92BCuO11P4Pd)] RB3LYP GenECP FOpt #p opt=calcfc freq b3lyp/genecp scrf=(smd,solvent=toluene)empiricaldispersion=gd3bj scf=xqc 1717.7675440000019 0 1 AuxInfo=1/0/N:52,54,60,65,30,31,33,35,41,43,48,50,17,18,19,20,23,24,27,28,39,45,22,25,155,158,11,12,14,16,57,62,13,15,21,26,37,46,151,154,152,153,9,10;121,123,129,134,99,100,102,104,110,112,117,119,86,87,88,89,92,93,96,97,108,114,91,94,165,168,80,81,83,85,126,131,82,84,90,95,106,115,164,161,163,162,78,79;1,184,188,192,196,210,206,208,75,73,204,205,200,72,203,7,6,3,5,4;148,147,178,174,176,145,172,173,171;141,144;8;77/E:2*(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);(2,3,4,5)(7,8)(11,12)(16,17)(19,20);(4,5)(7,8);;;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3;1.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;2-1;;/rA:213nCHBOOCCCuPPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3HC3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HHC3HHC3HC3HHC3HHHHHHC3C3HCHPdP4P4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3HC3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HHC3HHC3HC3HHC3HHHHHHCHHOC3HC3CHHOOOOCHHCHHOOOOCHHCHHC3C3C3C3HC3HC3HHHHHCHHHCHHHCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;;s3;s3;s4;s5s6;s1;;;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15s21;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s30;s30s31;s31;s33s35;s33;s35;s37s39;s39;s41;s41s43;s43;s45s46;s45;s48;s48s50;s50;s52;s54;s60;s65;s1;s1s3;s72;s73;s73;s75;;s77;s77;s78;s78;s78;s79;s79;s79;s80;s80;s81;s81;s82;s82;s83;s83;s84;s84s90;s85;s85;s86;s86;s87;s87;s88;s88;s89;s89;s90;s91;s91;s92;s92;s93;s93;s94;s94;s95;s96;s96;s97;s97;s99;s99s100;s100;s102s104;s102;s104;s106s108;s108;s110;s110s112;s112;s114s115;s114;s117;s117s119;s119;s121;s123;s129;s134;;s140;s141;s141;s8s141;;s145;s145;s77s147;s148;s147;s57;s37;s46;s62;s151s152;s155;s155;s153s154;s158;s158;s131;s115;s106;s126;s163s164;s165;s165;s161s162;s168;s168;s145;s171;s171;s172;s172;s173;s173;s174s176;s174;s176;s178;s148;s75;s7;s184;s184;s184;s7;s188;s188;s188;s6;s192;s192;s192;s6;s196;s196;s196;s75;s200;s200;s200;s203;s203;s204;s204;s205;s205;s206s208;s206;s208;s210;/rC:2.8908,1.2305,1.5032;2.7426,.5537,2.3469;3.3443,3.7626,1.1437;4.7134,3.6691,.9963;2.8713,5.0298,.8804;5.2238,4.9531,.5651;4.0103,5.9256,.8519;1.8238,.0515,.1238;3.073,.2335,-2;2.8773,-2.1307,.8269;3.1455,2.0241,-2.4724;3.0367,-.4884,-3.7095;4.7702,-.1989,-1.4471;4.4603,-2.4176,1.7316;3.1542,-3.1274,-.6935;1.6839,-3.1216,1.8295;2.3307,2.9178,-1.7651;3.8281,2.4923,-3.6079;1.7894,-.737,-4.3017;4.1954,-.7129,-4.467;5.1226,-1.5784,-1.3054;5.6701,.8022,-1.071;4.9822,-1.4005,2.5436;5.1411,-3.6432,1.6605;2.3319,-4.2101,-1.0154;4.2013,-2.7223,-1.5818;.3238,-2.7914,1.7056;2.0569,-4.1125,2.7513;1.8054,2.5641,-.8848;2.1664,4.2353,-2.1976;3.6658,3.807,-4.0422;4.463,1.8206,-4.1748;1.7002,-1.1911,-5.6176;.8815,-.5714,-3.7353;4.1071,-1.1597,-5.7859;5.1705,-.5431,-4.0242;6.4152,-1.8282,-.8804;5.3662,1.8392,-1.1407;6.9549,.5105,-.5768;4.4852,-.4395,2.5905;6.1499,-1.609,3.2793;4.766,-4.4305,1.0146;6.2988,-3.8563,2.4082;1.5398,-4.4923,-.3312;2.5016,-4.9562,-2.196;4.3745,-3.5092,-2.7057;.0281,-1.9977,1.0257;-.6381,-3.4454,2.4755;3.1014,-4.3709,2.8819;1.0911,-4.762,3.5227;1.531,4.9049,-1.6299;2.8203,4.6775,-3.3468;4.1914,4.1494,-4.9297;2.8595,-1.4021,-6.3657;.7238,-1.3769,-6.0569;5.0163,-1.3173,-6.3605;7.3044,-.8207,-.5099;7.6362,1.2957,-.2687;6.5431,-.8078,3.8988;6.807,-2.8387,3.22;6.8069,-4.8157,2.3516;3.5426,-4.584,-3.0185;1.859,-5.7962,-2.4362;-1.6807,-3.1669,2.3729;-.2592,-4.43,3.3877;1.3977,-5.5244,4.2344;2.6824,5.6975,-3.6955;2.7924,-1.7517,-7.3924;7.7117,-3.0032,3.7993;-1.0087,-4.9263,3.9984;3.8901,1.1116,1.0797;2.5337,2.6058,1.776;1.6877,3.0139,2.7818;1.4722,4.0742,2.891;1.2826,2.1008,3.8994;.4249,2.496,4.4594;-2.2601,.2112,.6133;-4.0006,-1.1607,1.3389;-3.3767,1.0784,-1.2952;-4.0053,-1.4958,3.1459;-4.1615,-2.8175,.5681;-5.6654,-.4386,1.0096;-4.6453,2.357,-.9499;-4.2719,-.2803,-2.1436;-2.3714,1.8424,-2.6322;-3.8444,-.4047,4.0182;-4.0588,-2.7873,3.6872;-3.1206,-3.2806,-.2429;-5.3046,-3.6118,.7469;-6.1329,-.3557,-.3373;-6.4429,.075,2.0529;-4.4589,3.1785,.1693;-5.7577,2.5667,-1.777;-3.7071,-.8445,-3.2927;-5.4211,-.875,-1.5407;-1.0042,1.5324,-2.7042;-2.9343,2.717,-3.5739;-3.7718,.5991,3.6094;-3.759,-.599,5.3948;-3.9555,-2.9815,5.0667;-4.169,-3.6466,3.0362;-3.2132,-4.5241,-.8683;-2.2526,-2.6516,-.3956;-5.3879,-4.8626,.1369;-6.1285,-3.248,1.3531;-7.3779,.222,-.5097;-6.0906,-.0121,3.0726;-7.6868,.6935,1.838;-3.5994,3.0192,.8106;-5.3668,4.1986,.4543;-5.9283,1.9183,-2.6299;-6.6696,3.5804,-1.4851;-2.8298,-.3835,-3.7307;-4.2296,-1.9988,-3.9013;-5.9314,-1.9888,-2.1843;-.5569,.8922,-1.9411;-.2255,2.0796,-3.7286;-3.9842,2.9801,-3.5153;-2.1463,3.2694,-4.5824;-3.6338,.2562,6.0527;-3.8081,-1.8916,5.9237;-3.9894,-3.9906,5.4683;-4.3448,-5.3185,-.6757;-2.4036,-4.8666,-1.5062;-6.2706,-5.4781,.2885;-8.1292,.7537,.5351;-8.269,1.097,2.6589;-5.203,4.8351,1.3189;-6.4756,4.399,-.3697;-7.5317,3.7314,-2.1292;-5.3486,-2.5516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g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-283448.inp" -scrdir="/scratch/" chk=mb_f18_TS_m_r_f104_SEGPHOS_a_m2_freq_TS_m1_freq_TS_IRC_r.chk nprocshared=36 mem=185GB #p opt=calcfc freq b3lyp/genecp scrf=(smd,solvent=toluene) empiricaldi 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=13,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=13/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=13/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 mb_f18_TS_m_r_f104_SEGPHOS_a_m2_freq_TS_m1_freq_TS_IRC_r 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 12 1 11 16 16 12 12 63 31 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 12 1 1 12 1 1 1 1 1 1 12 12 1 12 1 106 31 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 12 1 1 12 1 1 1 1 1 1 12 1 1 16 12 1 12 12 1 1 16 16 16 16 12 1 1 12 1 1 16 16 16 16 12 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 62.9295992 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 105.9032000 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 3 0 0 0 0 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 0 1 1 0 1 1 1 1 1 1 0 0 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 0 1 1 0 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 R194 R195 R196 R197 R198 R199 R200 R201 R202 R203 R204 R205 R206 R207 R208 R209 R210 R211 R212 R213 R214 R215 R216 R217 R218 R219 R220 R221 R222 R223 R224 R225 R226 R227 R228 R229 R230 R231 R232 R233 R234 R235 R236 1 1 1 1 3 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 30 31 31 33 33 35 35 37 37 39 39 41 41 43 43 45 45 46 46 47 48 48 50 50 52 54 57 60 62 65 72 73 73 75 75 75 77 77 77 77 78 78 78 79 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 96 96 97 97 99 99 100 100 102 102 103 104 104 106 106 108 108 110 110 112 112 114 114 115 115 116 117 117 119 119 121 123 126 129 131 134 140 141 141 141 145 145 145 147 147 148 148 151 152 153 154 155 155 158 158 161 162 163 164 165 165 168 168 171 171 172 172 173 173 174 174 176 176 178 184 184 184 188 188 188 192 192 192 196 196 196 200 200 200 203 203 204 204 205 205 206 206 208 208 210 2 8 71 72 4 5 72 6 7 7 192 196 184 188 9 10 144 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 26 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 52 53 54 55 54 56 57 152 57 58 59 60 60 61 62 63 62 153 149 64 65 65 66 67 68 151 69 154 70 73 74 75 76 183 200 78 79 147 148 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 95 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 121 122 123 124 140 123 125 126 163 126 127 128 129 129 130 131 132 131 162 144 133 134 134 135 136 137 164 138 161 139 141 142 143 144 146 147 171 148 150 149 182 155 155 158 158 156 157 159 160 168 168 165 165 166 167 169 170 172 173 174 175 176 177 178 179 178 180 181 185 186 187 189 190 191 193 194 195 197 198 199 201 202 203 204 205 206 207 208 209 210 211 210 212 213 1.0917 2.105 1.0919 1.4468 1.3801 1.378 1.5476 1.4475 1.4494 1.5813 1.5292 1.5266 1.5324 1.524 2.4706 2.5231 2.0542 1.8533 1.8561 1.8365 1.8457 1.8388 1.847 1.401 1.4052 1.4029 1.4024 1.4309 1.3977 1.4023 1.4038 1.3972 1.4318 1.4051 1.4038 1.0844 1.3963 1.3941 1.0842 1.3949 1.0829 1.3953 1.0843 1.4945 1.3835 1.0829 1.4071 1.083 1.3958 1.0853 1.3945 1.0841 1.4068 1.3828 1.0861 1.3949 1.0839 1.3962 1.0836 1.3943 1.3987 1.0868 1.3958 1.0867 1.3969 1.0871 1.3939 1.3708 1.378 1.0844 1.0864 1.3956 1.3975 1.0871 1.378 1.0845 1.3947 1.3726 2.0459 1.084 1.3947 1.397 1.0871 1.0868 1.0867 1.3701 1.0868 1.3712 1.0868 1.3762 1.0875 1.499 1.0978 1.0926 1.5515 2.3319 2.3751 2.4291 2.1952 1.8379 1.8344 1.8443 1.8339 1.8351 1.839 1.4062 1.4013 1.3984 1.4035 1.4281 1.3989 1.4007 1.402 1.3991 1.4275 1.4037 1.4031 1.0862 1.3929 1.397 1.0837 1.395 1.0828 1.3941 1.0857 1.4916 1.3833 1.0823 1.4057 1.0842 1.3951 1.0849 1.3944 1.0835 1.4056 1.3839 1.0919 1.3982 1.0839 1.3939 1.0862 1.3975 1.3942 1.0865 1.3959 1.0862 2.0029 1.3987 1.0867 1.3924 1.3723 1.3773 1.0842 1.086 1.3959 1.397 1.0867 1.3779 1.0842 1.393 1.3705 2.0968 1.0823 1.3948 1.3964 1.0868 1.0861 1.0866 1.3694 1.0865 1.369 1.0865 1.1076 1.1071 1.1003 1.3931 1.0878 1.3879 1.4604 1.4239 1.0882 1.0842 1.0837 1.4352 1.432 1.4319 1.435 1.096 1.0944 1.0964 1.0937 1.4354 1.4326 1.4325 1.4344 1.0981 1.0928 1.0948 1.0951 1.4056 1.4073 1.3919 1.0825 1.3927 1.0861 1.3968 1.0865 1.3984 1.0869 1.0864 1.095 1.0948 1.0947 1.0952 1.096 1.0913 1.0954 1.0949 1.0896 1.0953 1.0961 1.0923 1.0964 1.0959 1.5079 1.4047 1.399 1.3933 1.0869 1.397 1.0879 1.3981 1.0864 1.3954 1.0873 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 A369 A370 A371 A372 A373 A374 A375 A376 A377 A378 A379 A380 A381 A382 A383 A384 A385 A386 A387 A388 A389 A390 A391 A392 A393 A394 A395 A396 A397 A398 A399 A400 A401 A402 A403 A404 A405 A406 A407 A408 A409 A410 2 2 2 8 8 71 4 4 5 3 3 4 4 4 7 7 192 5 5 5 6 6 184 1 1 1 9 9 10 8 8 8 11 11 12 8 8 8 14 14 15 9 9 17 9 9 19 9 9 21 10 10 23 10 10 25 10 10 27 11 11 29 11 11 31 12 12 33 12 12 35 13 13 26 13 13 38 14 14 40 14 14 42 15 15 44 15 15 21 16 16 47 16 16 49 17 17 51 18 18 52 19 19 54 20 20 54 21 21 57 22 22 57 23 23 59 24 24 60 25 25 62 26 26 62 27 27 27 64 28 28 65 30 30 31 33 33 35 37 37 39 41 41 43 45 45 46 48 48 50 1 1 3 72 72 74 73 73 73 76 76 183 78 78 78 79 79 77 77 77 80 80 81 77 77 77 83 83 84 78 78 86 78 78 88 78 78 90 79 79 92 79 79 94 79 79 96 80 80 98 80 80 100 81 81 102 81 81 104 82 82 95 82 82 107 83 83 109 83 83 111 84 84 113 84 84 90 85 85 116 85 85 118 86 86 120 87 87 121 88 88 123 88 89 89 123 90 90 126 91 91 126 92 92 128 93 93 129 94 94 131 95 95 131 96 96 133 97 97 134 99 99 100 102 102 104 106 106 108 110 110 112 114 114 115 117 117 119 103 140 140 140 142 142 143 8 8 116 146 146 147 77 77 145 145 148 77 77 147 147 149 47 57 37 46 62 151 151 151 152 152 156 153 153 153 154 154 159 131 115 106 126 163 163 163 164 164 166 161 161 161 162 162 169 145 145 172 171 171 174 171 171 176 172 172 178 173 173 178 174 174 176 7 7 7 185 185 186 7 7 7 189 189 190 6 6 6 193 193 194 6 6 6 197 197 198 75 75 75 201 201 202 200 200 204 203 203 206 203 203 208 204 204 210 205 205 210 206 206 208 1 1 1 1 1 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 43 43 43 45 45 45 46 46 46 47 48 48 48 50 50 50 52 52 52 54 54 54 57 57 57 60 60 60 62 62 62 65 65 65 72 72 72 73 73 73 75 75 75 75 75 75 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 97 99 99 99 100 100 100 102 102 102 103 104 104 104 106 106 106 108 108 108 110 110 110 112 112 112 114 114 114 115 115 115 117 117 117 119 119 119 121 121 121 123 123 123 126 126 126 129 129 129 131 131 131 134 134 134 140 141 141 141 141 141 141 144 144 144 145 145 145 147 147 147 147 147 148 148 148 148 148 149 151 152 153 154 155 155 155 155 155 155 158 158 158 158 158 158 161 162 163 164 165 165 165 165 165 165 168 168 168 168 168 168 171 171 171 172 172 172 173 173 173 174 174 174 176 176 176 178 178 178 184 184 184 184 184 184 188 188 188 188 188 188 192 192 192 192 192 192 196 196 196 196 196 196 200 200 200 200 200 200 203 203 203 204 204 204 205 205 205 206 206 206 208 208 208 210 210 210 8 71 72 71 72 72 5 72 72 6 7 7 192 196 192 196 196 6 184 188 184 188 188 9 10 144 10 144 144 11 12 13 12 13 13 14 15 16 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 26 37 37 38 39 39 40 41 41 42 43 43 44 45 45 21 46 46 47 48 48 49 50 50 51 52 52 52 53 53 54 55 55 54 56 56 57 152 152 57 58 58 59 60 60 60 61 61 62 63 63 62 153 153 149 64 65 65 65 66 66 31 67 67 35 68 68 39 151 151 43 69 69 46 154 154 50 70 70 3 73 73 74 75 75 76 183 200 183 200 200 79 147 148 147 148 80 81 82 81 82 82 83 84 85 84 85 85 86 87 87 88 89 89 90 91 91 92 93 93 94 95 95 96 97 97 98 99 99 100 101 101 102 103 103 104 105 105 95 106 106 107 108 108 109 110 110 111 112 112 113 114 114 90 115 115 116 117 117 118 119 119 120 121 121 121 122 122 123 124 124 140 123 125 125 126 163 163 126 127 127 128 129 129 129 130 130 131 132 132 131 162 162 133 134 134 134 135 135 100 136 136 104 137 137 108 164 164 112 138 138 115 161 161 119 139 139 141 142 143 144 143 144 144 116 141 141 147 171 171 145 150 148 150 150 149 182 149 182 182 148 155 155 158 158 152 156 157 156 157 157 154 159 160 159 160 160 168 168 165 165 164 166 167 166 167 167 162 169 170 169 170 170 172 173 173 174 175 175 176 177 177 178 179 179 178 180 180 176 181 181 185 186 187 186 187 187 189 190 191 190 191 191 193 194 195 194 195 195 197 198 199 198 199 199 201 202 203 202 203 203 204 205 205 206 207 207 208 209 209 210 211 211 210 212 212 208 213 213 95.185 110.8818 114.2112 98.5527 122.0643 113.7374 112.4842 120.8319 125.8515 108.754 107.5993 102.7619 107.1703 107.92 113.9872 114.6345 109.7075 103.0929 106.0254 108.5665 113.4542 114.9117 110.0659 105.4125 95.1749 143.071 95.2865 104.3142 103.4057 108.0633 138.8685 101.0185 98.1501 105.5496 101.7575 128.9852 107.5322 110.211 101.0639 101.8108 104.7926 117.7019 123.1534 118.5525 118.3649 122.9272 118.5692 118.9722 120.493 120.3496 119.3621 121.7925 118.8203 121.4631 118.0202 120.4442 116.8401 124.2968 118.7481 118.9126 120.927 120.1429 120.6228 120.0349 119.3116 120.8477 119.8383 119.3135 120.6308 119.8299 119.5385 124.5986 115.7633 119.6381 119.2016 122.2758 118.5101 119.8629 120.548 119.5827 119.7258 120.5922 119.6814 119.0974 122.2322 118.6689 123.5454 115.7796 120.5753 119.3704 120.575 120.0266 120.224 120.487 119.2827 119.327 119.9581 120.7145 120.1629 119.682 120.1521 120.1086 119.6355 120.2558 120.2937 119.5484 120.1579 123.1714 127.1767 109.6317 116.6737 121.5642 121.7615 119.5504 120.2086 120.241 120.1375 119.6682 120.1932 116.6691 121.6779 121.6396 123.0993 127.4653 109.4314 111.3161 119.3776 120.3075 120.303 120.3064 119.5291 120.1634 119.7303 120.1782 120.0883 119.5465 120.2448 120.2086 121.5709 109.8321 128.5948 119.6766 120.179 120.144 121.6602 128.4951 109.8171 119.5735 120.1705 120.2514 120.2834 124.845 113.5103 118.9706 122.0347 117.74 111.8477 110.3414 112.0706 106.0808 109.0024 107.2195 96.5456 115.2919 98.8786 123.7187 158.6934 114.5306 117.7798 112.8193 104.3712 104.1595 101.5023 115.3677 109.2982 118.6135 105.4149 103.0285 103.7782 117.9102 123.2261 118.6797 118.5221 121.9434 119.5199 119.1219 120.8161 120.0076 117.8595 122.8242 119.286 118.7723 120.3943 120.2527 118.5522 121.8406 119.607 119.4264 120.783 119.7846 120.4483 120.1749 119.3728 120.3831 119.0843 120.5191 120.0477 119.9738 119.976 125.766 115.8798 118.3178 119.4849 122.6389 117.8712 119.467 120.3669 120.1651 119.9476 120.2766 119.7467 119.1601 122.4566 118.3819 125.4444 115.8335 118.6493 119.5142 119.5756 120.8822 120.2423 120.3796 119.3727 119.7248 120.0637 120.1997 120.4032 119.4572 120.1395 119.9513 119.6638 120.3845 147.8947 120.1359 119.7133 120.1487 123.473 126.9597 109.4862 116.6221 121.5464 121.8307 119.5436 120.0842 120.372 120.1489 119.7192 120.1319 116.6074 121.6057 121.7864 123.3128 127.0609 109.6242 119.8658 120.6004 119.5245 119.9778 119.7102 120.3119 119.6121 120.1253 120.2601 119.9497 120.0747 119.9752 121.3222 109.8737 128.7944 119.8345 120.1318 120.0335 121.4887 128.6236 109.8789 119.8482 119.818 120.3305 108.4167 106.1072 104.9422 113.0887 107.3059 112.3076 112.542 103.578 115.9623 89.9755 117.457 117.8208 124.5522 89.1629 111.2438 121.0453 119.4503 119.008 97.8379 117.0392 117.3991 119.5355 115.9862 125.3179 106.1784 106.3552 105.9286 105.722 107.978 109.4203 109.3377 109.2513 109.4516 111.3366 107.792 109.5021 109.2599 109.3171 109.4349 111.4593 106.0966 106.2445 105.9103 105.7443 107.7565 109.4154 109.5727 109.4704 109.4508 111.1095 107.896 109.3961 109.3853 109.344 109.4655 111.2874 118.9239 122.637 118.3409 120.97 119.0246 119.9319 120.5914 119.6146 119.7889 120.1552 119.3698 120.47 120.4206 119.6085 119.9708 119.4641 120.332 120.2021 112.0572 108.7496 111.1582 108.3649 108.6668 107.7122 109.4247 110.9263 111.604 108.0444 108.0884 108.6444 111.7028 108.9686 111.3609 107.8951 108.6815 108.107 109.377 111.0621 111.7953 107.969 107.8142 108.6949 109.8573 107.7568 112.0903 106.9292 110.5041 109.5306 119.8599 121.7889 118.3295 120.9999 119.5398 119.4602 120.949 119.1913 119.859 120.0331 119.5071 120.4597 120.1078 119.786 120.1061 119.5791 120.1996 120.2213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A411 A412 96 96 116 116 144 144 3 3 -1 -2 189.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2509 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 D538 D539 D540 D541 D542 D543 D544 D545 D546 D547 D548 D549 D550 D551 D552 D553 D554 D555 D556 D557 D558 D559 D560 D561 D562 D563 D564 D565 D566 D567 D568 D569 D570 D571 D572 D573 D574 D575 D576 D577 D578 D579 D580 D581 D582 D583 D584 D585 D586 D587 D588 D589 D590 D591 D592 D593 D594 D595 D596 D597 D598 D599 D600 D601 D602 D603 D604 D605 D606 D607 D608 D609 D610 D611 D612 D613 D614 D615 D616 D617 D618 D619 D620 D621 D622 D623 D624 D625 D626 D627 D628 D629 D630 D631 D632 D633 D634 D635 D636 D637 D638 D639 D640 D641 2 2 2 71 71 71 72 72 72 2 2 8 8 71 71 5 72 4 72 4 4 5 5 3 3 3 3 3 3 4 4 4 192 192 192 196 196 196 4 4 4 7 7 7 196 196 196 4 4 4 7 7 7 192 192 192 5 5 5 6 6 6 188 188 188 5 5 5 6 6 6 184 184 184 1 1 1 10 10 10 144 144 144 1 1 1 9 9 9 144 144 144 1 1 9 9 10 10 8 8 12 12 13 13 8 8 11 11 13 13 8 8 11 11 12 12 8 8 15 15 16 16 8 8 14 14 16 16 8 8 14 14 15 15 9 9 18 18 9 9 17 17 9 9 20 20 9 9 19 19 9 9 22 22 9 9 21 21 10 10 24 24 10 10 23 23 10 10 26 26 10 10 25 25 10 10 28 28 10 10 27 27 11 11 29 29 11 11 32 32 12 12 34 34 12 12 36 36 13 13 37 37 13 13 26 26 13 13 38 38 14 14 40 40 14 14 42 42 15 15 44 44 15 15 21 21 16 48 16 16 47 47 16 16 49 49 17 17 51 51 18 18 53 53 19 19 55 55 20 20 56 56 21 21 152 152 21 57 22 22 58 58 23 23 59 59 24 24 61 61 25 25 63 63 26 26 153 153 26 62 27 27 27 64 64 28 28 66 66 37 39 45 46 1 1 3 3 72 72 72 74 74 74 73 73 73 76 76 76 183 183 183 79 79 79 147 147 147 148 148 148 78 78 78 147 147 147 148 148 148 78 78 79 79 78 78 79 79 77 77 81 81 82 82 77 77 80 80 82 82 77 77 80 80 81 81 77 77 84 84 85 85 77 77 83 83 85 85 77 77 83 83 84 84 78 78 87 87 78 78 86 86 78 78 89 89 78 78 88 88 78 78 91 91 78 78 90 90 79 79 93 93 79 79 92 92 79 79 95 95 79 79 94 94 79 79 97 97 79 79 96 96 80 80 98 98 80 80 101 101 81 81 103 103 81 102 81 81 105 105 82 82 106 106 82 82 95 95 82 82 107 107 83 83 109 109 83 83 111 111 84 84 113 113 84 84 90 90 85 85 117 117 85 85 116 116 85 85 118 118 86 86 120 120 87 87 122 122 88 88 124 124 88 89 89 125 125 90 90 163 163 90 126 91 91 127 127 92 92 128 128 93 93 130 130 94 94 132 132 95 95 162 162 95 131 96 96 133 133 97 97 135 135 106 108 114 115 103 103 103 140 140 142 142 143 143 146 146 146 171 171 171 146 146 147 147 145 145 150 150 77 147 182 57 57 57 37 37 37 46 46 46 62 62 62 131 131 131 115 115 115 106 106 106 126 126 126 145 145 173 173 145 145 172 172 171 171 175 175 171 171 177 177 172 172 179 179 173 173 180 180 75 75 201 201 202 202 200 200 205 205 200 200 204 204 203 203 207 207 203 203 209 209 204 204 211 211 205 205 212 212 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 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119 126 126 131 131 140 140 140 141 141 141 141 141 141 145 145 145 145 145 145 145 145 145 145 147 147 147 147 148 148 148 151 151 151 152 152 152 153 153 153 154 154 154 161 161 161 162 162 162 163 163 163 164 164 164 171 171 171 171 171 171 171 171 172 172 172 172 173 173 173 173 174 174 174 174 176 176 176 176 200 200 200 200 200 200 203 203 203 203 203 203 203 203 204 204 204 204 205 205 205 205 206 206 206 206 208 208 208 208 8 8 8 8 8 8 8 8 8 72 72 72 72 72 72 4 4 5 5 72 72 72 72 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 192 192 192 192 192 192 192 192 192 196 196 196 196 196 196 196 196 196 184 184 184 184 184 184 184 184 184 188 188 188 188 188 188 188 188 188 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 144 144 144 144 144 144 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 26 26 26 26 37 37 37 37 39 39 39 39 41 41 41 41 43 43 43 43 45 45 45 45 46 46 46 46 47 47 48 48 48 48 50 50 50 50 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 57 57 57 57 152 152 57 57 57 57 60 60 60 60 60 60 60 60 62 62 62 62 62 62 62 62 153 153 149 65 65 65 65 65 65 65 65 151 151 154 154 73 73 73 73 75 75 75 75 75 75 200 200 200 200 200 200 200 200 200 78 78 78 78 78 78 78 78 78 79 79 79 79 79 79 79 79 79 147 147 147 147 148 148 148 148 80 80 80 80 80 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 84 84 84 84 85 85 85 85 85 85 86 86 86 86 87 87 87 87 88 88 88 88 89 89 89 89 90 90 90 90 91 91 91 91 92 92 92 92 93 93 93 93 94 94 94 94 95 95 95 95 96 96 96 96 97 97 97 97 99 99 99 99 100 100 100 100 102 102 102 102 103 103 104 104 104 104 95 95 95 95 106 106 106 106 108 108 108 108 110 110 110 110 112 112 112 112 114 114 114 114 115 115 115 115 144 144 144 144 117 117 117 117 119 119 119 119 121 121 121 121 121 121 121 121 123 123 123 123 140 123 123 123 123 126 126 126 126 163 163 126 126 126 126 129 129 129 129 129 129 129 129 131 131 131 131 131 131 131 131 162 162 134 134 134 134 134 134 134 134 164 164 161 161 141 141 141 144 144 144 144 144 144 147 147 147 147 147 147 171 171 171 171 148 148 148 148 149 149 149 155 155 155 155 155 155 158 158 158 158 158 158 168 168 168 168 168 168 165 165 165 165 165 165 172 172 172 172 173 173 173 173 174 174 174 174 176 176 176 176 178 178 178 178 178 178 178 178 203 203 203 203 203 203 204 204 204 204 205 205 205 205 206 206 206 206 208 208 208 208 210 210 210 210 210 210 210 210 9 10 144 9 10 144 9 10 144 3 73 3 73 3 73 6 6 7 7 1 73 1 73 7 192 196 6 184 188 5 184 188 5 184 188 5 184 188 193 194 195 193 194 195 193 194 195 197 198 199 197 198 199 197 198 199 185 186 187 185 186 187 185 186 187 189 190 191 189 190 191 189 190 191 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 116 141 116 141 116 141 17 18 17 18 17 18 19 20 19 20 19 20 21 22 21 22 21 22 23 24 23 24 23 24 25 26 25 26 25 26 27 28 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 26 37 26 37 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 21 46 21 46 47 48 47 48 49 50 49 50 51 52 51 52 52 53 52 53 54 55 54 55 54 56 54 56 15 46 15 46 57 152 57 152 57 58 57 58 59 60 59 60 60 61 60 61 62 63 62 63 62 153 62 153 149 149 64 65 64 65 65 66 65 66 31 67 31 67 30 67 30 67 35 68 35 68 33 68 33 68 39 151 39 151 155 155 37 151 37 151 43 69 43 69 41 69 41 69 46 154 46 154 45 154 45 154 158 158 148 50 70 50 70 48 70 48 70 155 155 158 158 74 75 74 75 76 183 200 76 183 200 201 202 203 201 202 203 201 202 203 80 81 82 80 81 82 80 81 82 83 84 85 83 84 85 83 84 85 145 150 145 150 149 182 149 182 86 87 86 87 86 87 88 89 88 89 88 89 90 91 90 91 90 91 92 93 92 93 92 93 94 95 94 95 94 95 96 97 96 97 96 97 98 99 98 99 100 101 100 101 102 103 102 103 104 105 104 105 95 106 95 106 107 108 107 108 109 110 109 110 111 112 111 112 113 114 113 114 90 115 90 115 116 117 116 117 118 119 118 119 120 121 120 121 121 122 121 122 123 124 123 124 140 140 123 125 123 125 84 115 84 115 126 163 126 163 126 127 126 127 128 129 128 129 129 130 129 130 131 132 131 132 131 162 131 162 8 141 8 141 133 134 133 134 134 135 134 135 100 136 100 136 99 136 99 136 104 137 104 137 141 102 137 102 137 108 164 108 164 165 165 106 164 106 164 112 138 112 138 110 138 110 138 115 161 115 161 114 161 114 161 168 168 119 139 119 139 117 139 117 139 165 165 168 168 142 143 144 8 116 8 116 8 116 77 148 150 77 148 150 172 173 172 173 149 182 149 182 47 47 47 152 156 157 151 156 157 154 159 160 153 159 160 162 169 170 161 169 170 164 166 167 163 166 167 174 175 174 175 176 177 176 177 178 179 178 179 178 180 178 180 176 181 176 181 174 181 174 181 204 205 204 205 204 205 206 207 206 207 208 209 208 209 210 211 210 211 210 212 210 212 208 213 208 213 206 213 206 213 -141.8103 -44.8644 75.6631 -29.7503 67.1955 -172.277 95.3184 -167.7358 -47.2082 144.7835 -21.0106 -101.7259 92.4801 16.1255 -149.6685 -1.6337 -171.7759 -13.7748 155.7756 -37.5584 129.7537 153.696 -38.9919 14.6974 -105.7175 136.1922 21.6699 -97.7997 143.9681 -21.9146 92.2817 -139.8486 93.6854 -152.1183 -24.2487 -138.7182 -24.5219 103.3477 -178.8696 -59.7582 59.4057 68.1419 -172.7467 -53.5828 -61.9489 57.1625 176.3264 63.5275 -177.4022 -55.807 177.3371 -63.5926 58.0026 -52.9216 66.1487 -172.2561 -178.1214 -58.3501 60.0672 69.4499 -170.7788 -52.3615 -60.8889 58.8824 177.2997 61.1587 -179.7313 -58.4285 175.9605 -64.9295 56.3733 -54.4822 64.6279 -174.0694 -58.6873 174.4326 51.8471 -155.5488 77.5711 -45.0144 99.1493 -27.7308 -150.3163 -20.4005 -141.371 104.9488 85.6435 -35.3271 -149.0073 -168.2572 70.7723 -42.908 92.4975 -170.777 -50.2517 46.4738 -149.3753 -52.6499 -11.3862 177.5778 136.505 -34.531 -118.8091 70.1549 37.7646 -146.5817 -92.0403 83.6134 160.1162 -24.2301 81.6825 -93.3892 -165.8553 19.073 -63.8372 121.0912 23.968 -157.8755 147.551 -34.2926 -104.5903 73.5662 -104.4572 72.4577 118.317 -64.768 12.8109 -170.2742 19.7702 -156.2718 159.4005 -16.6415 -95.6484 88.3096 8.8704 -169.6088 -179.6702 1.8506 169.1034 -8.8688 -1.8606 -179.8328 175.5181 -4.1992 -0.3284 179.9544 -174.9494 5.367 0.6958 -178.9878 0.2283 -179.7585 175.3072 -4.6797 -2.0272 176.6676 -177.0307 1.6641 -3.4077 177.5128 178.3807 -0.6988 3.5865 -176.692 -178.2474 1.4742 -2.5952 177.8637 -179.4362 1.0228 3.2195 179.5995 -179.8328 -3.4528 1.2065 -176.866 177.4773 -0.5952 -2.6978 176.3846 -178.6696 0.4128 -179.9197 -0.1191 1.6198 -178.5796 0.1459 -179.2293 178.1326 -1.2426 -0.1203 -179.9754 179.5984 -0.2567 -0.6184 179.3159 179.0662 -0.9996 -76.54 107.2464 103.4464 -72.7672 4.7451 -177.0646 -175.2424 2.9478 1.5783 -178.6911 -179.7182 0.0124 179.6523 -0.3959 0.5703 -179.4779 -1.1572 179.2166 178.5646 -1.0616 1.2057 179.8929 -178.3372 0.3499 3.8656 -175.3385 -179.6386 1.1574 -94.1599 83.9233 179.2712 0.5195 1.2114 -177.5403 -0.1539 -179.777 178.9371 -0.686 -1.6305 179.0175 178.1672 -1.1847 1.6182 -179.0293 -179.0096 0.3429 0.208 -179.7377 -179.9378 0.1166 0.1584 -179.8959 -179.7754 0.1702 -1.6507 177.864 179.8802 -0.6051 -177.0291 1.3626 -1.6458 178.9383 178.6242 -0.7918 0.7287 -179.5023 -179.3198 0.4492 0.0435 -179.7256 179.6677 -0.1014 -0.89 176.9985 -179.5777 -1.6892 -1.771 179.9854 177.5591 -0.6845 -173.2178 7.4892 -92.6947 -0.2497 178.9687 -178.9898 0.2286 0.0678 -179.1499 179.6886 0.4708 -0.4221 179.0489 175.5032 -6.407 -179.01 14.0793 14.3521 -152.5586 -165.6711 -47.8368 71.5698 27.2646 145.099 -95.4944 72.6277 -43.5233 -164.1081 -51.7289 -167.8799 71.5353 -166.1497 77.6993 -42.8856 -153.3948 83.3218 -34.4644 -21.1564 -144.4399 97.7739 11.8582 -111.4253 130.7885 76.2368 -42.2992 -160.8847 -50.175 -168.711 72.7035 -59.9619 -178.4979 62.9166 -165.9338 -44.4746 -48.0981 73.361 121.5582 -2.9707 -102.5478 132.9233 47.4891 -127.5082 177.7146 2.7174 -76.2077 108.795 10.7559 -167.8482 -117.5162 63.8797 134.4343 -44.1699 70.2589 -107.0599 -164.9422 17.7391 -56.7283 125.953 30.1744 -151.8439 150.8471 -31.1712 -100.6484 77.3334 -101.4213 69.8644 134.0082 -54.7061 26.046 -162.6683 19.6516 -160.4764 148.492 -31.636 -101.7739 78.0981 2.96 -176.1469 178.1904 -0.9165 175.0404 -4.2265 0.0796 -179.1874 -178.8061 -0.1367 -0.1673 178.5021 179.6736 0.2469 1.083 -178.3437 3.5264 -178.7168 -179.1327 -1.376 -4.0715 176.7604 178.6334 -0.5347 -1.9101 177.7457 -179.9656 -0.3097 3.8437 -178.1216 -178.2022 -0.1674 -8.1763 171.377 -179.4746 0.0787 10.2904 -172.8693 -178.5533 -1.7131 -3.2159 178.6898 176.9092 -1.1852 1.4423 -179.4118 -178.6871 0.4589 179.939 1.1824 0.8353 -177.9214 0.4927 -179.4191 179.7655 -0.1463 -0.5849 179.194 -179.2351 0.5438 159.3446 -21.9878 -1.2479 179.2786 178.1787 -1.2948 -74.1945 109.0464 108.0983 -68.6609 2.7872 179.1621 -179.2804 -2.9055 1.1295 -179.2004 -178.0513 1.6188 -179.2798 0.5862 0.3736 -179.7603 0.3691 -179.6542 178.4078 -1.6155 0.7021 -179.5339 -179.7413 0.0228 2.6906 -177.8824 179.7575 -0.8155 -143.7995 99.3035 38.2402 -78.6568 179.9634 1.0812 1.8957 -176.9865 0.3874 -179.5006 179.5408 -0.3472 -0.5967 178.8268 -179.3473 0.0761 -0.2353 -179.658 179.6759 0.2532 0.4239 -179.8182 -179.3534 0.4045 149.5847 0.4927 -179.2654 179.9638 0.2057 -2.2889 176.6799 -179.2169 -0.2481 176.6448 -6.5623 0.2206 -178.5351 -179.4485 1.7958 -0.383 179.4707 179.482 -0.6644 -0.0934 -179.9471 179.93 0.0762 0.2113 179.0124 -179.5523 -0.7512 -2.0169 178.9791 178.4686 -0.5354 -175.9768 3.5149 -0.237 179.1 -179.123 0.214 -0.5006 -179.8341 179.3866 0.0531 6.9318 -174.1984 178.4098 -2.6773 -46.3615 -159.7852 77.1837 96.4752 -158.4006 -143.4655 -38.3412 -22.2383 82.886 -66.5102 -8.7466 179.4168 108.6351 166.3987 -5.4379 27.0554 -156.6111 -148.0737 28.2599 23.1394 172.5582 -164.9886 -15.5698 -58.2857 -142.5046 66.996 1.2499 120.0628 -117.7568 -1.6086 -120.529 117.3258 -11.364 107.4659 -130.1995 10.9376 -108.0104 129.6612 4.795 123.6579 -114.2077 -5.1165 -124.0125 113.8352 10.7502 -108.1943 129.7596 -10.8806 108.0289 -129.9677 173.7803 -3.0993 -2.7119 -179.5915 -174.5489 6.2795 1.805 -177.3666 1.4932 -177.689 178.3448 -0.8374 0.3137 -179.7043 179.4839 -0.5341 0.6782 -179.8135 179.8513 -0.6404 -1.575 178.916 178.443 -1.066 67.7378 -110.5397 -169.363 12.3595 -51.8132 129.9092 -178.6788 1.4482 -0.3421 179.7849 178.7887 -1.5022 0.4858 -179.8051 0.0158 179.8817 179.8889 -0.2452 -0.3043 179.6594 179.9885 -0.0478 0.1747 -179.8724 -179.6899 0.263 -0.0326 -179.9856 -179.9961 0.0509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 61 out of a maximum of 1278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00101 0.00116 0.00132 0.00154 0.00170 0.00183 0.00205 0.00244 0.00252 0.00313 0.00325 0.00364 0.00386 0.00429 0.00436 0.00469 0.00562 0.00569 0.00611 0.00646 0.00671 0.00756 0.00814 0.00837 0.00894 0.00914 0.00947 0.01006 0.01041 0.01081 0.01105 0.01122 0.01130 0.01203 0.01225 0.01270 0.01283 0.01300 0.01332 0.01350 0.01407 0.01437 0.01482 0.01518 0.01534 0.01545 0.01550 0.01572 0.01583 0.01599 0.01600 0.01616 0.01622 0.01640 0.01663 0.01680 0.01687 0.01700 0.01704 0.01714 0.01717 0.01722 0.01729 0.01734 0.01740 0.01745 0.01748 0.01751 0.01756 0.01760 0.01764 0.01767 0.01776 0.01780 0.01786 0.01802 0.01820 0.01830 0.01833 0.01844 0.01859 0.01881 0.01893 0.01902 0.01920 0.01937 0.01969 0.01976 0.01982 0.02040 0.02063 0.02068 0.02091 0.02097 0.02112 0.02132 0.02138 0.02167 0.02184 0.02194 0.02209 0.02223 0.02239 0.02251 0.02286 0.02290 0.02295 0.02301 0.02319 0.02324 0.02354 0.02372 0.02375 0.02377 0.02379 0.02397 0.02417 0.02428 0.02432 0.02442 0.02462 0.02478 0.02486 0.02495 0.02505 0.02510 0.02526 0.02541 0.02546 0.02563 0.02584 0.02598 0.02607 0.02619 0.02630 0.02647 0.02656 0.02662 0.02674 0.02690 0.02703 0.02711 0.02724 0.02727 0.02758 0.02765 0.02772 0.02772 0.02782 0.02786 0.02804 0.02809 0.02812 0.02815 0.02819 0.02825 0.02833 0.02837 0.02847 0.02871 0.02888 0.02910 0.02917 0.02981 0.03020 0.03062 0.03089 0.03178 0.03255 0.03380 0.03394 0.03406 0.03515 0.03629 0.03740 0.03840 0.03995 0.04085 0.04229 0.04319 0.04332 0.04422 0.04534 0.04545 0.04583 0.04626 0.04641 0.04697 0.04727 0.04787 0.04805 0.04859 0.04947 0.04953 0.05077 0.05134 0.05407 0.05460 0.05525 0.05667 0.05709 0.05936 0.06015 0.06217 0.06403 0.06593 0.06649 0.06868 0.07215 0.07364 0.07533 0.07636 0.07774 0.07930 0.08040 0.08140 0.08331 0.08359 0.08366 0.08443 0.08733 0.08958 0.09113 0.09239 0.09366 0.09558 0.09908 0.10005 0.10086 0.10144 0.10150 0.10186 0.10199 0.10259 0.10270 0.10332 0.10409 0.10473 0.10863 0.10887 0.10891 0.10906 0.10918 0.10926 0.10928 0.10932 0.10942 0.10949 0.10950 0.10965 0.11002 0.11043 0.11132 0.11403 0.11451 0.11569 0.11581 0.11600 0.11634 0.11669 0.11715 0.11745 0.11804 0.11836 0.11847 0.11857 0.11979 0.11991 0.12010 0.12018 0.12028 0.12071 0.12131 0.12175 0.12211 0.12235 0.12266 0.12289 0.12302 0.12402 0.12420 0.12450 0.12463 0.12466 0.12470 0.12479 0.12492 0.12503 0.12520 0.12566 0.12596 0.12617 0.12625 0.12646 0.12705 0.12716 0.12756 0.12816 0.12902 0.12917 0.12961 0.13002 0.13018 0.13073 0.13078 0.13106 0.13142 0.13170 0.13198 0.13309 0.13439 0.13453 0.13655 0.13842 0.13994 0.14156 0.14428 0.14494 0.14543 0.14557 0.14927 0.15105 0.15158 0.15260 0.15673 0.15808 0.15919 0.15971 0.16200 0.16248 0.16388 0.16455 0.16458 0.16555 0.16750 0.16787 0.16975 0.17147 0.17192 0.17202 0.17347 0.17411 0.17491 0.17611 0.17642 0.17684 0.17825 0.17861 0.18102 0.18120 0.18583 0.18720 0.18870 0.19094 0.19124 0.19139 0.19158 0.19216 0.19250 0.19265 0.19275 0.19322 0.19355 0.19386 0.19431 0.19454 0.19461 0.19475 0.19490 0.19499 0.19518 0.19525 0.19547 0.19555 0.19581 0.19659 0.19798 0.19894 0.20047 0.20700 0.21141 0.21909 0.21983 0.22052 0.22103 0.22152 0.22197 0.22244 0.22272 0.22364 0.22428 0.22542 0.22790 0.22978 0.23347 0.23642 0.23957 0.24052 0.24163 0.24379 0.24722 0.25205 0.25488 0.25685 0.25785 0.26083 0.26574 0.26818 0.26896 0.26907 0.27569 0.27669 0.27774 0.27880 0.28033 0.28142 0.28209 0.28314 0.28344 0.28460 0.28584 0.28590 0.28729 0.28916 0.28996 0.29219 0.29383 0.29455 0.29523 0.29603 0.29625 0.29766 0.29802 0.29897 0.30064 0.30355 0.30552 0.30644 0.30768 0.31002 0.31148 0.31370 0.31697 0.32178 0.32582 0.32702 0.32783 0.33020 0.33195 0.33245 0.33288 0.33315 0.33335 0.33371 0.33532 0.33769 0.33825 0.33939 0.34051 0.34079 0.34118 0.34173 0.34201 0.34266 0.34409 0.34427 0.34532 0.34588 0.34669 0.34754 0.34862 0.34894 0.35013 0.35104 0.35169 0.35341 0.35360 0.35384 0.35468 0.35582 0.35589 0.35689 0.35711 0.35745 0.35829 0.35873 0.35879 0.35891 0.35919 0.35928 0.35939 0.35948 0.35987 0.35997 0.36007 0.36023 0.36026 0.36034 0.36082 0.36099 0.36108 0.36119 0.36137 0.36165 0.36199 0.36213 0.36228 0.36241 0.36260 0.36278 0.36316 0.36319 0.36332 0.36344 0.36356 0.36383 0.36393 0.36461 0.36552 0.36603 0.36640 0.36691 0.36731 0.36747 0.36775 0.36825 0.36872 0.36875 0.36965 0.37019 0.37054 0.37098 0.37102 0.37156 0.37301 0.37428 0.37518 0.37760 0.37809 0.37917 0.38124 0.38359 0.38406 0.38899 0.39197 0.39286 0.39547 0.39744 0.39829 0.40069 0.40299 0.40476 0.40798 0.40992 0.41310 0.41441 0.41487 0.41504 0.41628 0.41660 0.41674 0.41775 0.41820 0.41869 0.41892 0.42030 0.42138 0.42161 0.42249 0.42354 0.42602 0.42636 0.42973 0.43467 0.44665 0.44734 0.44992 0.45171 0.45242 0.45511 0.46146 0.46258 0.46343 0.46481 0.46559 0.46639 0.46646 0.46716 0.46863 0.46933 0.46986 0.47087 0.47107 0.47212 0.47231 0.47251 0.47288 0.47295 0.47320 0.47374 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R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 R194 R195 R196 R197 R198 R199 R200 R201 R202 R203 R204 R205 R206 R207 R208 R209 R210 R211 R212 R213 R214 R215 R216 R217 R218 R219 R220 R221 R222 R223 R224 R225 R226 R227 R228 R229 R230 R231 R232 R233 R234 R235 R236 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 A369 A370 A371 A372 A373 A374 A375 A376 A377 A378 A379 A380 A381 A382 A383 A384 A385 A386 A387 A388 A389 A390 A391 A392 A393 A394 A395 A396 A397 A398 A399 A400 A401 A402 A403 A404 A405 A406 A407 A408 A409 A410 A411 A412 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 D538 D539 D540 D541 D542 D543 D544 D545 D546 D547 D548 D549 D550 D551 D552 D553 D554 D555 D556 D557 D558 D559 D560 D561 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-0.02594 -1.31191 1.84639 1.87831 -1.24658 0.02115 3.13962 3.11882 -0.04589 0.00419 -3.13573 -3.12856 0.01470 3.13544 -0.00867 0.00400 -3.14011 -0.00550 3.13378 3.11697 -0.02693 0.00256 -3.13148 3.13586 0.00181 0.04890 -3.12646 -3.10784 -0.00002 2.99367 0.93411 0.57244 -1.48713 3.12843 -0.03389 -0.05506 3.06581 -0.02081 3.12993 3.12671 -0.00574 -0.00001 3.12799 -3.12184 0.00615 -0.01697 3.13823 3.12780 -0.00018 0.00644 -3.13983 -3.13145 0.00547 2.54190 0.01050 -3.12642 -3.13904 0.00722 -0.03983 3.11885 3.12138 -0.00312 -3.07621 0.04492 0.02555 -3.13664 -3.11771 0.00328 -0.00411 -3.14150 3.13495 -0.00243 0.01118 -3.13461 -3.12808 0.00930 -0.00181 -3.13704 3.13221 -0.00302 -0.02573 3.11059 -3.13870 -0.00239 -3.09290 0.01868 0.00528 -3.11967 3.12605 0.00110 0.02208 -3.13621 -3.12870 -0.00381 -0.03996 3.12036 3.12089 -0.01494 -0.82947 -2.81038 1.32753 1.69153 -2.71407 -2.49119 -0.61361 -0.39277 1.48482 -1.16951 -0.22615 3.06995 2.02554 2.96890 -0.01819 0.02498 3.14092 3.11366 -0.05358 0.49824 3.00402 -2.79532 -0.28954 -0.85678 -2.42201 1.33279 -0.00198 2.07260 -2.07961 -0.00346 -2.07986 2.07295 -0.23951 1.83422 -2.31219 0.22777 -1.84782 2.29921 0.02617 2.10144 -2.05054 -0.02760 -2.10338 2.04798 -0.06879 -2.14360 2.00622 0.06687 2.14208 -2.00994 3.10813 -0.02637 -0.00930 3.13939 -3.11213 0.02556 0.00381 3.14149 0.00664 -3.13130 3.14102 0.00309 0.00433 3.13918 -3.13337 0.00148 0.00169 -3.13876 3.13960 -0.00085 -0.00713 3.13331 3.14122 -0.00151 1.68897 -1.35186 -2.46471 0.77764 -0.40036 2.84199 -3.04195 0.08788 0.00194 3.13177 3.03504 -0.09696 -0.00757 -3.13956 0.00967 3.13406 -3.12013 0.00427 0.00163 -3.13341 3.13356 -0.00147 -0.01560 3.11702 -3.13989 -0.00727 0.01003 -3.12260 -3.13812 0.01243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.001348 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.109098e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 R194 R195 R196 R197 R198 R199 R200 R201 R202 R203 R204 R205 R206 R207 R208 R209 R210 R211 R212 R213 R214 R215 R216 R217 R218 R219 R220 R221 R222 R223 R224 R225 R226 R227 R228 R229 R230 R231 R232 R233 R234 R235 R236 1 1 1 1 3 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 30 31 31 33 33 35 35 37 37 39 39 41 41 43 43 45 45 46 46 47 48 48 50 50 52 54 57 60 62 65 72 73 73 75 75 75 77 77 77 77 78 78 78 79 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 96 96 97 97 99 99 100 100 102 102 103 104 104 106 106 108 108 110 110 112 112 114 114 115 115 116 117 117 119 119 121 123 126 129 131 134 140 141 141 141 145 145 145 147 147 148 148 151 152 153 154 155 155 158 158 161 162 163 164 165 165 168 168 171 171 172 172 173 173 174 174 176 176 178 184 184 184 188 188 188 192 192 192 196 196 196 200 200 200 203 203 204 204 205 205 206 206 208 208 210 2 8 71 72 4 5 72 6 7 7 192 196 184 188 9 10 144 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 26 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 52 53 54 55 54 56 57 152 57 58 59 60 60 61 62 63 62 153 149 64 65 65 66 67 68 151 69 154 70 73 74 75 76 183 200 78 79 147 148 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 95 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 121 122 123 124 140 123 125 126 163 126 127 128 129 129 130 131 132 131 162 144 133 134 134 135 136 137 164 138 161 139 141 142 143 144 146 147 171 148 150 149 182 155 155 158 158 156 157 159 160 168 168 165 165 166 167 169 170 172 173 174 175 176 177 178 179 178 180 181 185 186 187 189 190 191 193 194 195 197 198 199 201 202 203 204 205 206 207 208 209 210 211 210 212 213 1.0975 2.0353 1.0946 1.484 1.3815 1.3833 1.5524 1.4497 1.4468 1.5785 1.5308 1.5264 1.5324 1.5249 2.7399 2.7905 2.0221 1.8583 1.8563 1.8423 1.8459 1.8462 1.8517 1.4029 1.404 1.4036 1.4026 1.4304 1.3968 1.4029 1.4032 1.3987 1.4307 1.4034 1.4041 1.0847 1.3966 1.3956 1.0839 1.395 1.0833 1.3957 1.0846 1.4931 1.3839 1.0806 1.4063 1.0847 1.3957 1.0853 1.3951 1.0837 1.4068 1.3832 1.0856 1.395 1.0843 1.3963 1.0846 1.3959 1.3976 1.087 1.3962 1.0865 1.3973 1.0872 1.3928 1.3725 1.3775 1.0841 1.0865 1.3959 1.3975 1.0872 1.3782 1.0848 1.3946 1.3736 2.0694 1.0833 1.3941 1.3978 1.0871 1.0868 1.087 1.3712 1.0868 1.3718 1.0871 1.3627 1.0886 1.4973 1.0971 1.0942 1.5567 2.3131 2.3889 2.5209 2.1839 1.836 1.8321 1.8445 1.8393 1.8287 1.8335 1.4061 1.4013 1.3982 1.4032 1.4301 1.3984 1.3993 1.4016 1.3997 1.4264 1.4025 1.4047 1.0855 1.3924 1.3969 1.0835 1.3942 1.0826 1.3939 1.0857 1.4922 1.3825 1.0818 1.4057 1.0852 1.3951 1.0845 1.3933 1.083 1.4055 1.3835 1.0832 1.3959 1.0849 1.3942 1.0861 1.3975 1.3943 1.0864 1.3955 1.086 1.9836 1.3986 1.0866 1.3932 1.3694 1.3771 1.0842 1.0861 1.3951 1.398 1.0867 1.3782 1.0841 1.3931 1.3696 2.455 1.0827 1.3942 1.3971 1.0867 1.0861 1.0864 1.3666 1.0864 1.3678 1.0861 1.1045 1.1015 1.0968 1.3952 1.0897 1.376 1.454 1.4386 1.0886 1.0862 1.0833 1.4347 1.4318 1.4308 1.4357 1.0965 1.0942 1.0968 1.0933 1.4359 1.4333 1.4334 1.4365 1.0948 1.0948 1.0954 1.0945 1.4083 1.4094 1.3912 1.0839 1.3908 1.086 1.3967 1.0865 1.3992 1.0868 1.0863 1.0951 1.0948 1.0946 1.0953 1.0959 1.0921 1.0953 1.0941 1.0911 1.0953 1.096 1.0922 1.0973 1.0947 1.5083 1.4014 1.4017 1.3945 1.0871 1.3958 1.088 1.3961 1.0848 1.397 1.0863 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 A369 A370 A371 A372 A373 A374 A375 A376 A377 A378 A379 A380 A381 A382 A383 A384 A385 A386 A387 A388 A389 A390 A391 A392 A393 A394 A395 A396 A397 A398 A399 A400 A401 A402 A403 A404 A405 A406 A407 A408 A409 A410 2 2 2 8 8 71 4 4 5 3 3 4 4 4 7 7 192 5 5 5 6 6 184 1 1 1 9 9 10 8 8 8 11 11 12 8 8 8 14 14 15 9 9 17 9 9 19 9 9 21 10 10 23 10 10 25 10 10 27 11 11 29 11 11 31 12 12 33 12 12 35 13 13 26 13 13 38 14 14 40 14 14 42 15 15 44 15 15 21 16 16 47 16 16 49 17 17 51 18 18 52 19 19 54 20 20 54 21 21 57 22 22 57 23 23 59 24 24 60 25 25 62 26 26 62 27 27 27 64 28 28 65 30 30 31 33 33 35 37 37 39 41 41 43 45 45 46 48 48 50 1 1 3 72 72 74 73 73 73 76 76 183 78 78 78 79 79 77 77 77 80 80 81 77 77 77 83 83 84 78 78 86 78 78 88 78 78 90 79 79 92 79 79 94 79 79 96 80 80 98 80 80 100 81 81 102 81 81 104 82 82 95 82 82 107 83 83 109 83 83 111 84 84 113 84 84 90 85 85 116 85 85 118 86 86 120 87 87 121 88 88 123 88 89 89 123 90 90 126 91 91 126 92 92 128 93 93 129 94 94 131 95 95 131 96 96 133 97 97 134 99 99 100 102 102 104 106 106 108 110 110 112 114 114 115 117 117 119 103 140 140 140 142 142 143 8 8 116 146 146 147 77 77 145 145 148 77 77 147 147 149 47 57 37 46 62 151 151 151 152 152 156 153 153 153 154 154 159 131 115 106 126 163 163 163 164 164 166 161 161 161 162 162 169 145 145 172 171 171 174 171 171 176 172 172 178 173 173 178 174 174 176 7 7 7 185 185 186 7 7 7 189 189 190 6 6 6 193 193 194 6 6 6 197 197 198 75 75 75 201 201 202 200 200 204 203 203 206 203 203 208 204 204 210 205 205 210 206 206 208 1 1 1 1 1 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 43 43 43 45 45 45 46 46 46 47 48 48 48 50 50 50 52 52 52 54 54 54 57 57 57 60 60 60 62 62 62 65 65 65 72 72 72 73 73 73 75 75 75 75 75 75 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 97 99 99 99 100 100 100 102 102 102 103 104 104 104 106 106 106 108 108 108 110 110 110 112 112 112 114 114 114 115 115 115 117 117 117 119 119 119 121 121 121 123 123 123 126 126 126 129 129 129 131 131 131 134 134 134 140 141 141 141 141 141 141 144 144 144 145 145 145 147 147 147 147 147 148 148 148 148 148 149 151 152 153 154 155 155 155 155 155 155 158 158 158 158 158 158 161 162 163 164 165 165 165 165 165 165 168 168 168 168 168 168 171 171 171 172 172 172 173 173 173 174 174 174 176 176 176 178 178 178 184 184 184 184 184 184 188 188 188 188 188 188 192 192 192 192 192 192 196 196 196 196 196 196 200 200 200 200 200 200 203 203 203 204 204 204 205 205 205 206 206 206 208 208 208 210 210 210 8 71 72 71 72 72 5 72 72 6 7 7 192 196 192 196 196 6 184 188 184 188 188 9 10 144 10 144 144 11 12 13 12 13 13 14 15 16 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 26 37 37 38 39 39 40 41 41 42 43 43 44 45 45 21 46 46 47 48 48 49 50 50 51 52 52 52 53 53 54 55 55 54 56 56 57 152 152 57 58 58 59 60 60 60 61 61 62 63 63 62 153 153 149 64 65 65 65 66 66 31 67 67 35 68 68 39 151 151 43 69 69 46 154 154 50 70 70 3 73 73 74 75 75 76 183 200 183 200 200 79 147 148 147 148 80 81 82 81 82 82 83 84 85 84 85 85 86 87 87 88 89 89 90 91 91 92 93 93 94 95 95 96 97 97 98 99 99 100 101 101 102 103 103 104 105 105 95 106 106 107 108 108 109 110 110 111 112 112 113 114 114 90 115 115 116 117 117 118 119 119 120 121 121 121 122 122 123 124 124 140 123 125 125 126 163 163 126 127 127 128 129 129 129 130 130 131 132 132 131 162 162 133 134 134 134 135 135 100 136 136 104 137 137 108 164 164 112 138 138 115 161 161 119 139 139 141 142 143 144 143 144 144 116 141 141 147 171 171 145 150 148 150 150 149 182 149 182 182 148 155 155 158 158 152 156 157 156 157 157 154 159 160 159 160 160 168 168 165 165 164 166 167 166 167 167 162 169 170 169 170 170 172 173 173 174 175 175 176 177 177 178 179 179 178 180 180 176 181 181 185 186 187 186 187 187 189 190 191 190 191 191 193 194 195 194 195 195 197 198 199 198 199 199 201 202 203 202 203 203 204 205 205 206 207 207 208 209 209 210 211 211 210 212 212 208 213 213 97.5626 107.9856 111.7992 102.8413 124.1503 110.9148 111.8104 124.0439 123.8983 108.8754 108.0853 102.6684 107.7117 108.098 113.5086 114.7233 109.5626 102.9027 106.4328 108.4508 113.3972 114.8974 110.0601 103.2085 95.5246 160.7191 85.826 93.9759 94.37 101.8879 145.4429 99.7457 98.7634 104.5562 101.4895 127.0184 113.457 107.6876 101.3618 101.7203 102.6645 117.6856 123.671 118.2768 117.6869 123.6278 118.5894 119.6157 120.2474 119.9671 117.9093 123.2307 118.8499 121.8452 117.9211 120.1419 116.6133 124.7149 118.6582 118.8509 121.1169 120.0277 120.7471 120.0739 119.1558 120.817 119.6288 119.5478 120.6446 119.7224 119.6329 125.0841 115.9278 118.9769 119.1184 122.5708 118.2867 119.6157 120.5773 119.7955 119.7255 120.5406 119.7314 119.1216 122.3827 118.4951 122.7663 116.0432 121.0004 119.2426 120.6432 120.1133 120.1287 120.5749 119.2958 119.3777 119.9977 120.6204 120.3498 119.5649 120.0847 120.1153 119.5521 120.3302 120.2481 119.6122 120.1397 123.23 127.1208 109.6181 116.6703 121.4777 121.852 119.6383 120.1459 120.2153 120.1562 119.7038 120.1386 116.7038 121.662 121.6212 123.0603 127.6028 109.3245 123.3552 119.389 120.3408 120.2522 120.2425 119.6084 120.1482 119.4938 120.2884 120.2167 119.581 120.2553 120.1636 121.3987 109.8756 128.7175 119.709 120.1692 120.1207 121.5682 128.5554 109.8332 119.5266 120.2105 120.2535 121.0305 123.7486 114.8662 119.7551 121.7392 118.4739 111.7926 108.0171 114.185 106.9671 108.7071 106.8078 94.8934 110.0382 97.2707 127.2152 161.4201 115.2305 113.922 114.2342 104.946 105.0227 102.1219 112.9041 111.0289 118.3626 104.9033 101.547 106.8951 118.4082 122.7141 118.6841 119.0516 121.3195 119.6089 119.4134 120.4534 119.9009 118.5589 121.9948 119.4229 120.0786 119.0015 120.2183 117.1633 123.0096 119.3937 119.6318 120.7776 119.5881 120.4257 120.2012 119.3721 120.3328 119.2022 120.454 119.9723 120.0416 119.983 125.6747 115.9394 118.332 119.5779 122.7063 117.7138 119.0006 120.3325 120.6644 120.1527 120.1817 119.6565 119.4176 122.4048 118.1759 125.4048 115.9542 118.6346 119.2882 120.0739 120.5949 120.2781 120.2161 119.5049 119.6848 120.0681 120.2374 120.4079 119.4505 120.1414 119.9642 119.5658 120.4696 154.8933 120.136 119.7128 120.1496 123.475 126.9032 109.6109 116.6484 121.5221 121.8294 119.7998 120.0447 120.1554 120.1564 119.7255 120.118 116.6477 121.5246 121.8263 123.2196 127.0736 109.6835 119.639 120.2561 120.0942 120.0827 119.6937 120.2215 119.6043 120.153 120.238 119.9725 120.0632 119.9637 121.293 109.9507 128.7476 119.8556 120.1091 120.0349 121.4963 128.617 109.8859 119.9365 119.8431 120.2136 118.906 106.4911 105.8899 112.8645 106.8577 112.2388 112.0354 98.1893 117.0502 104.9683 116.8297 115.6285 127.4777 90.1792 113.1453 121.1648 119.9735 118.2861 99.2498 116.8985 116.6879 118.3683 114.7773 120.6454 106.1339 106.3108 105.7597 105.4856 108.0592 109.4198 109.3318 109.2555 109.442 111.2716 107.7046 109.5101 109.2872 109.3441 109.3978 111.5165 106.2021 106.3144 106.3092 106.1497 107.8205 109.4187 109.5101 109.3822 109.3493 111.2908 107.8892 109.4179 109.3641 109.3714 109.4653 111.2667 118.0682 123.8079 118.1082 121.165 118.684 120.1498 120.6936 119.8417 119.4644 120.0392 119.5882 120.3723 120.4414 119.6423 119.9151 119.5499 120.3171 120.1329 112.009 108.8313 111.1589 108.3447 108.6389 107.7279 109.4821 111.0443 111.5059 107.9699 108.0623 108.664 111.3766 109.3729 111.5198 107.7191 108.6214 108.1023 109.5053 110.9971 111.8307 107.8858 107.7939 108.6959 109.7406 108.7693 110.2999 107.1435 111.2338 109.5708 120.1053 121.3569 118.2935 121.0857 119.2977 119.6132 120.8675 119.285 119.8453 120.0725 119.6708 120.2493 120.1973 119.8718 119.9298 119.4776 120.3258 120.1947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 D538 D539 D540 D541 D542 D543 D544 D545 D546 D547 D548 D549 D550 D551 D552 D553 D554 D555 D556 D557 D558 D559 D560 D561 D562 D563 D564 D565 D566 D567 D568 D569 D570 D571 D572 D573 D574 D575 D576 D577 D578 D579 D580 D581 D582 D583 D584 D585 D586 D587 D588 D589 D590 D591 D592 D593 D594 D595 D596 D597 D598 D599 D600 D601 D602 D603 D604 D605 D606 D607 D608 D609 D610 D611 D612 D613 D614 D615 D616 D617 D618 D619 D620 D621 D622 D623 D624 D625 D626 D627 D628 D629 D630 D631 D632 D633 D634 D635 D636 D637 D638 D639 D640 2 2 2 71 71 71 72 72 72 2 2 8 8 71 71 5 72 4 72 4 4 5 5 3 3 3 3 3 3 4 4 4 192 192 192 196 196 196 4 4 4 7 7 7 196 196 196 4 4 4 7 7 7 192 192 192 5 5 5 6 6 6 188 188 188 5 5 5 6 6 6 184 184 184 1 1 1 10 10 10 144 144 144 1 1 1 9 9 9 144 144 144 1 1 9 9 10 10 8 8 12 12 13 13 8 8 11 11 13 13 8 8 11 11 12 12 8 8 15 15 16 16 8 8 14 14 16 16 8 8 14 14 15 15 9 9 18 18 9 9 17 17 9 9 20 20 9 9 19 19 9 9 22 22 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13 11 12 13 14 15 16 14 15 16 14 15 16 116 141 116 141 116 141 17 18 17 18 17 18 19 20 19 20 19 20 21 22 21 22 21 22 23 24 23 24 23 24 25 26 25 26 25 26 27 28 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 26 37 26 37 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 21 46 21 46 47 48 47 48 49 50 49 50 51 52 51 52 52 53 52 53 54 55 54 55 54 56 54 56 15 46 15 46 57 152 57 152 57 58 57 58 59 60 59 60 60 61 60 61 62 63 62 63 62 153 62 153 149 149 64 65 64 65 65 66 65 66 31 67 31 67 30 67 30 67 35 68 35 68 33 68 33 68 39 151 39 151 155 155 37 151 37 151 43 69 43 69 41 69 41 69 46 154 46 154 45 154 45 154 158 158 148 50 70 50 70 48 70 48 70 155 155 158 158 74 75 74 75 76 183 200 76 183 200 201 202 203 201 202 203 201 202 203 80 81 82 80 81 82 80 81 82 83 84 85 83 84 85 83 84 85 145 150 145 150 149 182 149 182 86 87 86 87 86 87 88 89 88 89 88 89 90 91 90 91 90 91 92 93 92 93 92 93 94 95 94 95 94 95 96 97 96 97 96 97 98 99 98 99 100 101 100 101 102 103 102 103 104 105 104 105 95 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 33 35 37 39 41 43 45 46 48 50 52 54 57 60 62 65 72 73 75 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 99 100 102 104 106 108 110 112 114 115 117 119 121 123 126 129 131 134 141 145 147 148 155 158 165 168 171 172 173 174 176 178 184 188 192 196 200 203 204 205 206 208 210 2 29 32 34 36 38 40 42 44 47 49 51 53 55 56 58 59 61 63 64 66 67 68 69 70 71 74 76 98 101 103 105 107 109 111 113 116 118 120 122 124 125 127 128 130 132 133 135 136 137 138 139 140 142 143 146 149 150 156 157 159 160 166 167 169 170 175 177 179 180 181 182 183 185 186 187 189 190 191 193 194 195 197 198 199 201 202 207 209 211 212 213 4 5 144 151 152 153 154 161 162 163 164 3 9 10 78 79 6-31G(d) 77 8 Lanl2dz 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 5 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 29 19 D and up 1 2 2 511.9951763 93.2801074 23.2206669 -10.00000000 -72.55482820 -12.74502310 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 173.1180854 185.2419886 73.1517847 14.6884157 3.00000000 23.83518250 473.89304880 157.63458230 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 100.7191369 130.8345665 53.8683720 14.0989469 5.00000000 6.49909360 351.46053950 85.50160360 0.00000000 0.00000000 0.00000000 0.00000000 9 15 No pseudopotential on this center. 10 15 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 6 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 46 18 F and up 0 1 2 2 2 598.3336444 162.4298290 51.5714771 16.4888260 5.8287656 -0.05631770 -20.12880360 -105.81979230 -42.57333450 -3.61650860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 73.3806304 14.7550438 17.8350204 12.7111477 9.3292063 3.00036510 32.43500930 459.08303830 -868.06290290 514.47260980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 55.6689877 64.2337771 17.6254952 11.9058155 8.5100832 4.95930990 21.17110290 605.05600920 -726.96418460 396.32748830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 49.9994728 39.7477547 11.4321366 9.1790080 7.5624429 3.05087450 22.25065800 674.83576980 -1040.85540480 505.93751470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 78 15 No pseudopotential on this center. 79 15 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 6 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 6 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 6 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 6 No pseudopotential on this center. 97 6 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 6 No pseudopotential on this center. 100 6 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 6 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 6 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 6 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 6 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 6 No pseudopotential on this center. 115 6 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 6 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 6 No pseudopotential on this center. 120 1 No pseudopotential on this center. 121 6 No pseudopotential on this center. 122 1 No pseudopotential on this center. 123 6 No pseudopotential on this center. 124 1 No pseudopotential on this center. 125 1 No pseudopotential on this center. 126 6 No pseudopotential on this center. 127 1 No pseudopotential on this center. 128 1 No pseudopotential on this center. 129 6 No pseudopotential on this center. 130 1 No pseudopotential on this center. 131 6 No pseudopotential on this center. 132 1 No pseudopotential on this center. 133 1 No pseudopotential on this center. 134 6 No pseudopotential on this center. 135 1 No pseudopotential on this center. 136 1 No pseudopotential on this center. 137 1 No pseudopotential on this center. 138 1 No pseudopotential on this center. 139 1 No pseudopotential on this center. 140 1 No pseudopotential on this center. 141 6 No pseudopotential on this center. 142 1 No pseudopotential on this center. 143 1 No pseudopotential on this center. 144 8 No pseudopotential on this center. 145 6 No pseudopotential on this center. 146 1 No pseudopotential on this center. 147 6 No pseudopotential on this center. 148 6 No pseudopotential on this center. 149 1 No pseudopotential on this center. 150 1 No pseudopotential on this center. 151 8 No pseudopotential on this center. 152 8 No pseudopotential on this center. 153 8 No pseudopotential on this center. 154 8 No pseudopotential on this center. 155 6 No pseudopotential on this center. 156 1 No pseudopotential on this center. 157 1 No pseudopotential on this center. 158 6 No pseudopotential on this center. 159 1 No pseudopotential on this center. 160 1 No pseudopotential on this center. 161 8 No pseudopotential on this center. 162 8 No pseudopotential on this center. 163 8 No pseudopotential on this center. 164 8 No pseudopotential on this center. 165 6 No pseudopotential on this center. 166 1 No pseudopotential on this center. 167 1 No pseudopotential on this center. 168 6 No pseudopotential on this center. 169 1 No pseudopotential on this center. 170 1 No pseudopotential on this center. 171 6 No pseudopotential on this center. 172 6 No pseudopotential on this center. 173 6 No pseudopotential on this center. 174 6 No pseudopotential on this center. 175 1 No pseudopotential on this center. 176 6 No pseudopotential on this center. 177 1 No pseudopotential on this center. 178 6 No pseudopotential on this center. 179 1 No pseudopotential on this center. 180 1 No pseudopotential on this center. 181 1 No pseudopotential on this center. 182 1 No pseudopotential on this center. 183 1 No pseudopotential on this center. 184 6 No pseudopotential on this center. 185 1 No pseudopotential on this center. 186 1 No pseudopotential on this center. 187 1 No pseudopotential on this center. 188 6 No pseudopotential on this center. 189 1 No pseudopotential on this center. 190 1 No pseudopotential on this center. 191 1 No pseudopotential on this center. 192 6 No pseudopotential on this center. 193 1 No pseudopotential on this center. 194 1 No pseudopotential on this center. 195 1 No pseudopotential on this center. 196 6 No pseudopotential on this center. 197 1 No pseudopotential on this center. 198 1 No pseudopotential on this center. 199 1 No pseudopotential on this center. 200 6 No pseudopotential on this center. 201 1 No pseudopotential on this center. 202 1 No pseudopotential on this center. 203 6 No pseudopotential on this center. 204 6 No pseudopotential on this center. 205 6 No pseudopotential on this center. 206 6 No pseudopotential on this center. 207 1 No pseudopotential on this center. 208 6 No pseudopotential on this center. 209 1 No pseudopotential on this center. 210 6 No pseudopotential on this center. 211 1 No pseudopotential on this center. 212 1 No pseudopotential on this center. 213 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 2 1737 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 213 213 213 1.00e+00 60 T Grimme-D3(BJ) -0.7695215249 PCM SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 C103H92BCuO11P4Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1717.7675440000019 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0.76761 0.77121 0.77345 0.77503 0.77916 0.78133 0.78300 0.78611 0.78626 0.79007 0.79118 0.79326 0.79621 0.79670 0.79748 0.80008 0.80216 0.80300 0.80498 0.80710 0.80799 0.80903 0.81319 0.81500 0.81737 0.81792 0.81980 0.82056 0.82239 0.82610 0.82723 0.82814 0.82923 0.83014 0.83281 0.83442 0.83545 0.83755 0.83939 0.84013 0.84040 0.84261 0.84370 0.84411 0.84507 0.84590 0.84670 0.84803 0.84877 0.84930 0.84991 0.85061 0.85186 0.85368 0.85532 0.85593 0.85651 0.85768 0.85820 0.85939 0.85971 0.86198 0.86229 0.86342 0.86451 0.86485 0.86545 0.86818 0.86895 0.87113 0.87153 0.87269 0.87370 0.87501 0.87611 0.87650 0.87835 0.87942 0.88192 0.88313 0.88323 0.88546 0.88692 0.88759 0.88888 0.89155 0.89433 0.89579 0.89715 0.89759 0.89921 0.90035 0.90196 0.90469 0.90597 0.90803 0.90937 0.91031 0.91064 0.91169 0.91358 0.91587 0.91650 0.91772 0.92019 0.92121 0.92197 0.92360 0.92534 0.92654 0.92746 0.92900 0.93195 0.93225 0.93489 0.93602 0.93741 0.93815 0.93831 0.93995 0.94175 0.94223 0.94352 0.94591 0.94682 0.94785 0.94880 0.95148 0.95197 0.95444 0.95739 0.95821 0.95867 0.96023 0.96454 0.96534 0.96618 0.96743 0.96919 0.97061 0.97209 0.97348 0.97553 0.97739 0.97845 0.98090 0.98299 0.98401 0.98613 0.98684 0.98876 0.98979 0.99157 0.99216 0.99328 0.99536 0.99664 0.99696 1.00078 1.00181 1.00312 1.00450 1.00587 1.01105 1.01127 1.01267 1.01356 1.01563 1.01761 1.01911 1.02023 1.02209 1.02319 1.02788 1.02893 1.03000 1.03151 1.03321 1.03499 1.03659 1.03825 1.03993 1.04230 1.04343 1.04579 1.04665 1.04945 1.05079 1.05243 1.05585 1.05698 1.05813 1.06167 1.06361 1.06430 1.06482 1.06639 1.06880 1.07171 1.07376 1.07572 1.08059 1.08140 1.08194 1.08503 1.08570 1.08995 1.09160 1.09414 1.09535 1.09801 1.09972 1.10177 1.10328 1.10351 1.10713 1.10907 1.11027 1.11330 1.11589 1.11807 1.11900 1.12136 1.12257 1.12640 1.12738 1.13099 1.13295 1.13596 1.13855 1.13967 1.14208 1.14349 1.14543 1.14793 1.14909 1.15180 1.15289 1.15404 1.15697 1.15838 1.15965 1.16141 1.16289 1.16441 1.16572 1.16890 1.17049 1.17239 1.17387 1.17740 1.17923 1.18001 1.18361 1.18387 1.18549 1.19004 1.19120 1.19325 1.19424 1.19581 1.19650 1.20048 1.20221 1.20454 1.20614 1.20786 1.21030 1.21307 1.21501 1.21737 1.21814 1.22082 1.22247 1.22560 1.22749 1.22848 1.23093 1.23196 1.23301 1.23775 1.24113 1.24556 1.24829 1.24929 1.25039 1.25223 1.25500 1.25727 1.26015 1.26144 1.26459 1.26808 1.26997 1.27039 1.27245 1.27376 1.27571 1.27748 1.27893 1.27908 1.28171 1.28399 1.28609 1.28781 1.28895 1.29162 1.29685 1.29886 1.29947 1.30041 1.30383 1.30683 1.30884 1.31032 1.31381 1.31460 1.32206 1.32343 1.32466 1.32603 1.32803 1.33491 1.33674 1.33864 1.34103 1.34366 1.34545 1.34962 1.35022 1.35386 1.35625 1.35797 1.36348 1.36400 1.36725 1.37214 1.37467 1.37565 1.37771 1.38238 1.38417 1.38692 1.39382 1.39583 1.40001 1.40161 1.40554 1.40704 1.40983 1.41442 1.41638 1.41691 1.42043 1.42321 1.42529 1.42766 1.43067 1.43193 1.43369 1.43659 1.43909 1.44121 1.44379 1.44552 1.44801 1.44937 1.45197 1.45282 1.45510 1.45697 1.45848 1.46046 1.46201 1.46373 1.46644 1.46763 1.46992 1.47201 1.47330 1.47481 1.47629 1.47701 1.47799 1.47975 1.48141 1.48300 1.48415 1.48527 1.48602 1.48822 1.48841 1.48916 1.48961 1.49072 1.49237 1.49322 1.49409 1.49629 1.49766 1.49837 1.49892 1.49946 1.50140 1.50311 1.50431 1.50481 1.50590 1.50793 1.50842 1.50955 1.51010 1.51213 1.51269 1.51404 1.51513 1.51589 1.51680 1.51889 1.51987 1.52103 1.52264 1.52388 1.52495 1.52634 1.52803 1.52871 1.53047 1.53241 1.53404 1.53443 1.53574 1.53708 1.53841 1.54291 1.54325 1.54643 1.54870 1.55039 1.55497 1.55911 1.56321 1.56411 1.56747 1.57212 1.57513 1.57655 1.57899 1.58229 1.58399 1.58722 1.59098 1.59362 1.59651 1.60326 1.61123 1.61433 1.61710 1.62326 1.62664 1.63158 1.63794 1.64204 1.64804 1.65170 1.65970 1.66235 1.66585 1.67281 1.67464 1.67757 1.68436 1.68750 1.69290 1.69812 1.70672 1.71009 1.71174 1.71773 1.72278 1.73127 1.73486 1.74243 1.75076 1.75951 1.76409 1.76886 1.77359 1.78061 1.78122 1.78537 1.79141 1.79226 1.79510 1.79566 1.79838 1.80044 1.80427 1.80903 1.81048 1.81406 1.81794 1.81965 1.82035 1.82289 1.82486 1.82822 1.82839 1.82919 1.83190 1.83415 1.83678 1.84015 1.84146 1.84423 1.84623 1.84692 1.84870 1.85128 1.85303 1.85424 1.85590 1.85774 1.85965 1.86191 1.86275 1.86450 1.86700 1.86956 1.87137 1.87325 1.87584 1.88063 1.88229 1.88410 1.88684 1.88891 1.89136 1.89193 1.89638 1.89775 1.90283 1.90347 1.90567 1.90923 1.91028 1.91126 1.91401 1.91477 1.91564 1.91914 1.91981 1.92214 1.92612 1.92763 1.92802 1.93001 1.93295 1.93464 1.93656 1.93953 1.94098 1.94322 1.94697 1.94835 1.95027 1.95136 1.95241 1.95342 1.95538 1.95684 1.95819 1.96142 1.96469 1.96572 1.96684 1.97160 1.97452 1.97680 1.97908 1.98051 1.98278 1.98499 1.98596 1.98654 1.98792 1.99076 1.99352 1.99432 1.99606 1.99991 2.00127 2.00630 2.00836 2.00899 2.01066 2.01227 2.01327 2.01466 2.01830 2.01955 2.02194 2.02430 2.02698 2.02834 2.02950 2.03085 2.03338 2.03549 2.03612 2.03786 2.03914 2.04037 2.04193 2.04550 2.04660 2.05264 2.05536 2.06157 2.06592 2.06839 2.07180 2.07420 2.07763 2.07978 2.08323 2.08638 2.09268 2.09710 2.09726 2.09907 2.10212 2.10694 2.10937 2.11097 2.11327 2.11408 2.11531 2.11646 2.11851 2.11962 2.12022 2.12067 2.12393 2.12593 2.12663 2.12979 2.13028 2.13467 2.13609 2.13837 2.13945 2.14171 2.14502 2.14963 2.15051 2.15127 2.15288 2.15367 2.15602 2.15904 2.15997 2.16127 2.16277 2.16347 2.16412 2.16618 2.16658 2.16803 2.16843 2.16953 2.16998 2.17071 2.17217 2.17237 2.17432 2.17528 2.17562 2.17730 2.17804 2.17911 2.18067 2.18134 2.18402 2.18526 2.18643 2.18773 2.19080 2.19224 2.19331 2.19429 2.19561 2.19612 2.19740 2.19973 2.20082 2.20164 2.20446 2.20529 2.20721 2.20886 2.20978 2.21126 2.21457 2.21750 2.22100 2.22311 2.22483 2.22564 2.22693 2.22860 2.23064 2.23280 2.23978 2.24438 2.24575 2.24874 2.25233 2.25489 2.25842 2.26053 2.26851 2.27278 2.27507 2.27760 2.27950 2.28561 2.29116 2.29166 2.29294 2.29826 2.30024 2.30242 2.30306 2.30736 2.30802 2.30868 2.31035 2.31136 2.31272 2.31335 2.31573 2.31642 2.31774 2.31841 2.31891 2.32015 2.32257 2.32287 2.32398 2.32543 2.32574 2.33023 2.33121 2.33193 2.33244 2.33369 2.33527 2.33624 2.33685 2.33915 2.33996 2.34025 2.34382 2.34770 2.34885 2.34960 2.35090 2.35490 2.35727 2.35990 2.36303 2.36796 2.37202 2.37516 2.38168 2.39073 2.39242 2.39624 2.40429 2.40620 2.41295 2.41937 2.42049 2.44134 2.44670 2.44748 2.44985 2.46061 2.47009 2.47546 2.47693 2.48055 2.48587 2.48791 2.49104 2.49929 2.50255 2.50466 2.50719 2.51514 2.52151 2.52783 2.53613 2.54021 2.54273 2.55539 2.55630 2.56139 2.56258 2.56721 2.56789 2.57265 2.57903 2.58072 2.58260 2.58982 2.59226 2.59510 2.59626 2.60058 2.60233 2.60285 2.60778 2.60788 2.60972 2.61192 2.61332 2.61509 2.61626 2.61914 2.62278 2.62454 2.62527 2.62974 2.63100 2.63386 2.64629 2.64828 2.64893 2.65323 2.65497 2.65524 2.65579 2.65763 2.65977 2.66125 2.66245 2.66300 2.66798 2.66917 2.67183 2.67246 2.67632 2.67944 2.68319 2.68435 2.68625 2.68852 2.68880 2.69169 2.69293 2.69404 2.69666 2.69794 2.69818 2.70320 2.70456 2.70926 2.71069 2.71192 2.71251 2.71908 2.71991 2.72106 2.72331 2.72465 2.72738 2.72896 2.72996 2.73066 2.73302 2.73627 2.74021 2.74046 2.74455 2.74925 2.75057 2.75431 2.75654 2.75787 2.76095 2.76565 2.76789 2.76870 2.76978 2.77340 2.77395 2.77508 2.77807 2.78061 2.78196 2.78543 2.78774 2.78944 2.79166 2.79527 2.79729 2.79836 2.79927 2.80087 2.80376 2.80515 2.80730 2.81196 2.81411 2.81558 2.81853 2.82406 2.82776 2.83539 2.84620 2.85102 2.85240 2.85523 2.86135 2.87113 2.87842 2.88431 2.89105 2.89700 2.90371 2.90675 2.91147 2.91499 2.91859 2.92010 2.92640 2.93566 2.93683 2.94518 2.96353 2.96989 2.98735 2.99053 3.01284 3.02030 3.02930 3.03230 3.04310 3.04880 3.05347 3.05385 3.05667 3.06120 3.06250 3.06810 3.07025 3.07701 3.08257 3.09001 3.09540 3.09961 3.12003 3.12285 3.12602 3.18140 3.19080 3.22664 3.23378 3.28892 3.28920 3.39122 3.40038 3.40093 3.40319 3.40411 3.40471 3.40813 3.41203 3.42386 3.43040 3.43642 3.43944 3.48556 3.49385 11.09385 15.03231 1-A. Mulliken charges: 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 C H B O O C C Cu P P C C C C C C C C C C C C C C C C C C H C C H C H C H C H C H C H C H C C H C H C H C H C H H C H H C H C H H C H H H H H H C C H C H Pd P P C C C C C C C C C C C C C C C C C C H C C H C H C H C H C H C H C H C C H C H C H C H C H H C H H C H C H H C H H H H H H C H H O C H C C H H O O O O C H H C H H O O O O C H H C H H C C C C H C H C H H H H H C H H H C H H H C H H H C H H H C H H C C C C H C H C H H H -0.502912 0.133063 0.485228 -0.476928 -0.490878 0.292456 0.287696 -0.424699 0.588708 0.616332 -0.129384 -0.115790 -0.124388 -0.126679 -0.120271 -0.127720 -0.186419 -0.150991 -0.171972 -0.154318 -0.065711 -0.210691 -0.159217 -0.147251 -0.206667 -0.053590 -0.205609 -0.166489 0.211564 -0.124146 -0.136672 0.148783 -0.137021 0.164956 -0.142048 0.157247 0.319591 0.176051 -0.189294 0.165274 -0.132404 0.155504 -0.143549 0.159068 -0.187678 0.316016 0.228468 -0.140747 0.148958 -0.137774 0.163768 -0.153393 0.139982 -0.147822 0.141150 0.137515 0.315478 0.155515 0.147361 -0.147472 0.136701 0.310863 0.152345 0.158658 -0.148628 0.136462 0.141589 0.139185 0.139570 0.135508 0.166238 0.110847 -0.241083 0.115394 -0.301643 0.119270 -0.533102 0.652175 0.632047 -0.095629 -0.122756 -0.111146 -0.099909 -0.114238 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0.0175521 0.0107090 0.0102170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1532 1510 1522 1527 1532 MxSgAt= 213 MxSgA2= 212. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1584 1562 1567 1584 1584 MxSgAt= 213 MxSgA2= 213. 1 Using compressed storage, NAtomX= 213. Will process 214 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 46. 66310 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 24830279680 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 96. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 642 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 639 vectors produced by pass 0 Test12= 6.57D-13 1.00D-09 XBig12= 1.46D-01 1.33D-01. AX will form 96 AO Fock derivatives at one time. 639 vectors produced by pass 1 Test12= 6.57D-13 1.00D-09 XBig12= 4.22D-02 2.54D-02. 639 vectors produced by pass 2 Test12= 6.57D-13 1.00D-09 XBig12= 3.18D-04 1.89D-03. 636 vectors produced by pass 3 Test12= 6.57D-13 1.00D-09 XBig12= 1.18D-06 8.63D-05. 636 vectors produced by pass 4 Test12= 6.57D-13 1.00D-09 XBig12= 2.20D-09 2.62D-06. 517 vectors produced by pass 5 Test12= 6.57D-13 1.00D-09 XBig12= 2.55D-12 9.12D-08. 69 vectors produced by pass 6 Test12= 6.57D-13 1.00D-09 XBig12= 6.73D-15 2.81D-09. 20 vectors produced by pass 7 Test12= 6.57D-13 1.00D-09 XBig12= 7.62D-15 2.04D-09. 20 vectors produced by pass 8 Test12= 6.57D-13 1.00D-09 XBig12= 2.45D-14 4.42D-09. 15 vectors produced by pass 9 Test12= 6.57D-13 1.00D-09 XBig12= 7.39D-15 1.73D-09. 15 vectors produced by pass 10 Test12= 6.57D-13 1.00D-09 XBig12= 1.41D-14 2.06D-09. 5 vectors produced by pass 11 Test12= 6.57D-13 1.00D-09 XBig12= 6.61D-15 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 3850 with 642 vectors. End of Minotr F.D. properties file 721 does not exist. -3.03663634e+00 -8.72031519e-01 -1.77409449e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 6 1 5 8 8 6 6 29 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 6 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0.000261415 -0.000024737 -0.000113003 0.000154099 0.000025753 -0.000260227 0.000266353 -0.000188625 -0.000147871 0.000039990 0.000002098 -0.000004715 0.000016122 -0.000145731 -0.000294735 0.000150503 0.000010461 -0.000030658 0.000031164 -0.000243654 -0.000244459 0.000046149 -0.000022725 -0.000007920 -0.000001087 -0.000016531 -0.000032727 0.000013665 -0.000029927 -0.000022671 -0.000004320 0.001783428 0.000149314 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -6521.72315575513 -6521.72315617127 -0.000000416141 -6521.72315617042 0.000000000851 -6521.72315617980 -0.000000009379 -6521.72315618016 -0.000000000364 -6521.72315618128 -0.000000001120 -6521.72315618 6 6.337826810103e+03 -8.157658765024e+04 3.555490479189e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 24830279680 LenX= 24821918751 LenY= 24817783629 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G16/g16/l716.exe) PT6572766.500S 2026-09-22T02:48:27.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 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 30 31 33 35 37 39 41 43 45 46 48 50 52 54 57 60 62 65 72 73 75 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 99 100 102 104 106 108 110 112 114 115 117 119 121 123 126 129 131 134 141 144 145 147 148 151 152 153 154 155 158 161 162 163 164 165 168 171 172 173 174 176 178 184 188 192 196 200 203 204 205 206 208 210 C B O O C C Cu P P C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Pd P P C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O C C C O O O O C C O O O O C C C C C C C C C C C C C C C C C C C -0.203611 0.485228 -0.476928 -0.490878 0.292456 0.287696 -0.424699 0.588708 0.616332 -0.129384 -0.115790 -0.124388 -0.126679 -0.120271 -0.127720 0.025145 -0.002207 -0.007016 0.002929 -0.065711 -0.034640 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2.74010 2.74283 2.74561 2.74661 2.75105 2.75495 2.75673 2.75880 2.76000 2.76211 2.76426 2.76786 2.76952 2.77439 2.77476 2.77660 2.78043 2.78206 2.78340 2.78457 2.78682 2.78939 2.79041 2.79225 2.79385 2.79922 2.80026 2.80355 2.80626 2.80786 2.81092 2.81394 2.81743 2.81910 2.82132 2.82728 2.83037 2.83653 2.84221 2.84992 2.85181 2.86109 2.87003 2.87428 2.87800 2.88002 2.88830 2.89768 2.90073 2.90539 2.90745 2.91799 2.91885 2.92272 2.93085 2.93445 2.94141 2.95227 2.96626 2.97252 2.99144 2.99605 3.01972 3.02145 3.02731 3.03812 3.03833 3.04537 3.05104 3.05741 3.05894 3.06165 3.06567 3.06641 3.07158 3.07688 3.08191 3.08792 3.08967 3.10348 3.12044 3.12805 3.13034 3.19462 3.21506 3.22244 3.23975 3.27923 3.29115 3.38549 3.39760 3.40242 3.40346 3.40570 3.40615 3.40883 3.41226 3.42020 3.43602 3.43774 3.44070 3.48005 3.49728 12.36200 13.75587 1-A. Mulliken charges: 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 C H B O O C C Cu P P C C C C C C C C C C C C C C C C C C H C C H C H C H C H C H C H C H C C H C H C H C H C H H C H H C H C H H C H H H H H H C C H C H Pd P P C C C C C C C C C C C C C C C C C C H C C H C H C H C H C H C H C H C C H C H C H C H C H H C H H C H C H H C H H H H H H C H H O C H C C H H O O O O C H H C H H O O O O C H H C H H C C C C H C H C H H H H H C H H H C H H H C H H H C H H H C H H C C C C H C H C H H H -0.543376 0.131583 0.490948 -0.482693 -0.494631 0.295040 0.291286 -0.237650 0.522686 0.549862 -0.129353 -0.133246 -0.118351 -0.126449 -0.130396 -0.137015 -0.210090 -0.156426 -0.167103 -0.151196 -0.074164 -0.209313 -0.163326 -0.145023 -0.205039 -0.053271 -0.196054 -0.160153 0.240504 -0.136133 -0.136610 0.147985 -0.139255 0.165140 -0.142168 0.155201 0.319871 0.176374 -0.191569 0.168643 -0.135258 0.150794 -0.146592 0.155029 -0.191609 0.315053 0.232522 -0.134205 0.144306 -0.140169 0.166034 -0.155485 0.138002 -0.150573 0.134081 0.134963 0.311900 0.155498 0.145890 -0.146572 0.134832 0.308588 0.147791 0.155631 -0.156045 0.135317 0.140530 0.135226 0.137753 0.132112 0.157138 0.086267 -0.224197 0.110101 -0.306192 0.125969 -0.531886 0.677579 0.670416 -0.096128 -0.124632 -0.108156 -0.100540 -0.126971 -0.124429 -0.189606 -0.174074 -0.145978 -0.150187 -0.055949 -0.222932 -0.145240 -0.138827 -0.216039 -0.057232 -0.157959 -0.164872 0.176414 -0.126579 -0.130562 0.165001 -0.137937 0.202572 -0.146499 0.164250 0.325070 0.157317 -0.180341 0.183799 -0.129052 0.149840 -0.146109 0.167469 -0.185066 0.325609 0.205322 -0.132981 0.152306 -0.142955 0.151929 -0.137762 0.150190 -0.139721 0.153121 0.143840 0.321835 0.159686 0.142465 -0.138959 0.141490 0.319651 0.162184 0.164571 -0.135286 0.140871 0.151968 0.147568 0.144299 0.146617 0.111589 -0.183694 0.111463 0.148992 -0.571845 -0.182085 0.239871 -0.111067 -0.376580 0.240335 0.150786 -0.515183 -0.512871 -0.510104 -0.514667 0.192423 0.160565 0.163068 0.184729 0.161404 0.167721 -0.511396 -0.512905 -0.512824 -0.510444 0.189076 0.173835 0.167842 0.190588 0.171834 0.166315 0.179154 -0.193999 -0.194382 -0.147129 0.165522 -0.137519 0.135404 -0.140201 0.140964 0.134950 0.138066 0.190240 0.181207 -0.473981 0.142381 0.153449 0.162252 -0.482744 0.151936 0.143513 0.159618 -0.495414 0.140769 0.154734 0.180280 -0.480939 0.156226 0.143508 0.159721 -0.350328 0.132373 0.160016 0.161614 -0.202027 -0.191316 -0.130750 0.151514 -0.138955 0.122132 -0.153929 0.146407 0.121432 0.124156 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 2344.605 10.9962176 .650 -22.746 108.6992144 .034 -4.94546826e+00 -1.31202199e+00 -2.13915873e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.5701 -3.3348 -5.4372 14.0958 -641.7553 -692.2892 -700.6001 -6.1976 -16.4164 -10.8609 36.4595 -14.0743 -22.3852 -6.1976 -16.4164 -10.8609 -414.9425 -56.9025 -204.5783 -73.5244 -93.6045 -116.0968 -168.4510 -50.3590 -23.5158 -29.1923 -79546.1385 -39567.9650 -34729.1469 264.7432 1577.7587 -235.3027 -246.2674 -798.8999 301.2669 -18338.9894 -18548.5519 -12139.2916 -284.2905 -327.1424 -517.2082 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mb_f18_TS_m_r_f104_SEGPHOS_a_m2_freq_TS_m1_freq_TS_IRC_r Redundant internal coordinates found in file. (old form). 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 12 1 11 16 16 12 12 63 31 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 12 1 1 12 1 1 1 1 1 1 12 12 1 12 1 106 31 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 12 1 1 12 1 1 1 1 1 1 12 1 1 16 12 1 12 12 1 1 16 16 16 16 12 1 1 12 1 1 16 16 16 16 12 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 62.9295992 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 105.9032000 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 3 0 0 0 0 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 0 1 1 0 1 1 1 1 1 1 0 0 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 0 1 1 0 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 2.7500000 5.6000000 5.6000000 3.6000000 3.6000000 17.6900000 12.9400000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 237.3600000 12.9400000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "mb_f18_TS_m_r_f104_SEGPHOS_a_m2_freq_TS_m1_freq_TS_IRC_r.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 R194 R195 R196 R197 R198 R199 R200 R201 R202 R203 R204 R205 R206 R207 R208 R209 R210 R211 R212 R213 R214 R215 R216 R217 R218 R219 R220 R221 R222 R223 R224 R225 R226 R227 R228 R229 R230 R231 R232 R233 R234 R235 R236 1 1 1 1 3 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 30 31 31 33 33 35 35 37 37 39 39 41 41 43 43 45 45 46 46 47 48 48 50 50 52 54 57 60 62 65 72 73 73 75 75 75 77 77 77 77 78 78 78 79 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 96 96 97 97 99 99 100 100 102 102 103 104 104 106 106 108 108 110 110 112 112 114 114 115 115 116 117 117 119 119 121 123 126 129 131 134 140 141 141 141 145 145 145 147 147 148 148 151 152 153 154 155 155 158 158 161 162 163 164 165 165 168 168 171 171 172 172 173 173 174 174 176 176 178 184 184 184 188 188 188 192 192 192 196 196 196 200 200 200 203 203 204 204 205 205 206 206 208 208 210 2 8 71 72 4 5 72 6 7 7 192 196 184 188 9 10 144 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 26 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 52 53 54 55 54 56 57 152 57 58 59 60 60 61 62 63 62 153 149 64 65 65 66 67 68 151 69 154 70 73 74 75 76 183 200 78 79 147 148 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 95 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 121 122 123 124 140 123 125 126 163 126 127 128 129 129 130 131 132 131 162 144 133 134 134 135 136 137 164 138 161 139 141 142 143 144 146 147 171 148 150 149 182 155 155 158 158 156 157 159 160 168 168 165 165 166 167 169 170 172 173 174 175 176 177 178 179 178 180 181 185 186 187 189 190 191 193 194 195 197 198 199 201 202 203 204 205 206 207 208 209 210 211 210 212 213 1.0975 2.0353 1.0946 1.484 1.3815 1.3833 1.5524 1.4497 1.4468 1.5785 1.5308 1.5264 1.5324 1.5249 2.7399 2.7905 2.0221 1.8583 1.8563 1.8423 1.8459 1.8462 1.8517 1.4029 1.404 1.4036 1.4026 1.4304 1.3968 1.4029 1.4032 1.3987 1.4307 1.4034 1.4041 1.0847 1.3966 1.3956 1.0839 1.395 1.0833 1.3957 1.0846 1.4931 1.3839 1.0806 1.4063 1.0847 1.3957 1.0853 1.3951 1.0837 1.4068 1.3832 1.0856 1.395 1.0843 1.3963 1.0846 1.3959 1.3976 1.087 1.3962 1.0865 1.3973 1.0872 1.3928 1.3725 1.3775 1.0841 1.0865 1.3959 1.3975 1.0872 1.3782 1.0848 1.3946 1.3736 2.0694 1.0833 1.3941 1.3978 1.0871 1.0868 1.087 1.3712 1.0868 1.3718 1.0871 1.3627 1.0886 1.4973 1.0971 1.0942 1.5567 2.3131 2.3889 2.5209 2.1839 1.836 1.8321 1.8445 1.8393 1.8287 1.8335 1.4061 1.4013 1.3982 1.4032 1.4301 1.3984 1.3993 1.4016 1.3997 1.4264 1.4025 1.4047 1.0855 1.3924 1.3969 1.0835 1.3942 1.0826 1.3939 1.0857 1.4922 1.3825 1.0818 1.4057 1.0852 1.3951 1.0845 1.3933 1.083 1.4055 1.3835 1.0832 1.3959 1.0849 1.3942 1.0861 1.3975 1.3943 1.0864 1.3955 1.086 1.9836 1.3986 1.0866 1.3932 1.3694 1.3771 1.0842 1.0861 1.3951 1.398 1.0867 1.3782 1.0841 1.3931 1.3696 2.455 1.0827 1.3942 1.3971 1.0867 1.0861 1.0864 1.3666 1.0864 1.3678 1.0861 1.1045 1.1015 1.0968 1.3952 1.0897 1.376 1.454 1.4386 1.0886 1.0862 1.0833 1.4347 1.4318 1.4308 1.4357 1.0965 1.0942 1.0968 1.0933 1.4359 1.4333 1.4334 1.4365 1.0948 1.0948 1.0954 1.0945 1.4083 1.4094 1.3912 1.0839 1.3908 1.086 1.3967 1.0865 1.3992 1.0868 1.0863 1.0951 1.0948 1.0946 1.0953 1.0959 1.0921 1.0953 1.0941 1.0911 1.0953 1.096 1.0922 1.0973 1.0947 1.5083 1.4014 1.4017 1.3945 1.0871 1.3958 1.088 1.3961 1.0848 1.397 1.0863 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 A369 A370 A371 A372 A373 A374 A375 A376 A377 A378 A379 A380 A381 A382 A383 A384 A385 A386 A387 A388 A389 A390 A391 A392 A393 A394 A395 A396 A397 A398 A399 A400 A401 A402 A403 A404 A405 A406 A407 A408 A409 A410 2 2 2 8 8 71 4 4 5 3 3 4 4 4 7 7 192 5 5 5 6 6 184 1 1 1 9 9 10 8 8 8 11 11 12 8 8 8 14 14 15 9 9 17 9 9 19 9 9 21 10 10 23 10 10 25 10 10 27 11 11 29 11 11 31 12 12 33 12 12 35 13 13 26 13 13 38 14 14 40 14 14 42 15 15 44 15 15 21 16 16 47 16 16 49 17 17 51 18 18 52 19 19 54 20 20 54 21 21 57 22 22 57 23 23 59 24 24 60 25 25 62 26 26 62 27 27 27 64 28 28 65 30 30 31 33 33 35 37 37 39 41 41 43 45 45 46 48 48 50 1 1 3 72 72 74 73 73 73 76 76 183 78 78 78 79 79 77 77 77 80 80 81 77 77 77 83 83 84 78 78 86 78 78 88 78 78 90 79 79 92 79 79 94 79 79 96 80 80 98 80 80 100 81 81 102 81 81 104 82 82 95 82 82 107 83 83 109 83 83 111 84 84 113 84 84 90 85 85 116 85 85 118 86 86 120 87 87 121 88 88 123 88 89 89 123 90 90 126 91 91 126 92 92 128 93 93 129 94 94 131 95 95 131 96 96 133 97 97 134 99 99 100 102 102 104 106 106 108 110 110 112 114 114 115 117 117 119 103 140 140 140 142 142 143 8 8 116 146 146 147 77 77 145 145 148 77 77 147 147 149 47 57 37 46 62 151 151 151 152 152 156 153 153 153 154 154 159 131 115 106 126 163 163 163 164 164 166 161 161 161 162 162 169 145 145 172 171 171 174 171 171 176 172 172 178 173 173 178 174 174 176 7 7 7 185 185 186 7 7 7 189 189 190 6 6 6 193 193 194 6 6 6 197 197 198 75 75 75 201 201 202 200 200 204 203 203 206 203 203 208 204 204 210 205 205 210 206 206 208 1 1 1 1 1 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 43 43 43 45 45 45 46 46 46 47 48 48 48 50 50 50 52 52 52 54 54 54 57 57 57 60 60 60 62 62 62 65 65 65 72 72 72 73 73 73 75 75 75 75 75 75 77 77 77 77 77 78 78 78 78 78 78 79 79 79 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 97 99 99 99 100 100 100 102 102 102 103 104 104 104 106 106 106 108 108 108 110 110 110 112 112 112 114 114 114 115 115 115 117 117 117 119 119 119 121 121 121 123 123 123 126 126 126 129 129 129 131 131 131 134 134 134 140 141 141 141 141 141 141 144 144 144 145 145 145 147 147 147 147 147 148 148 148 148 148 149 151 152 153 154 155 155 155 155 155 155 158 158 158 158 158 158 161 162 163 164 165 165 165 165 165 165 168 168 168 168 168 168 171 171 171 172 172 172 173 173 173 174 174 174 176 176 176 178 178 178 184 184 184 184 184 184 188 188 188 188 188 188 192 192 192 192 192 192 196 196 196 196 196 196 200 200 200 200 200 200 203 203 203 204 204 204 205 205 205 206 206 206 208 208 208 210 210 210 8 71 72 71 72 72 5 72 72 6 7 7 192 196 192 196 196 6 184 188 184 188 188 9 10 144 10 144 144 11 12 13 12 13 13 14 15 16 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 26 37 37 38 39 39 40 41 41 42 43 43 44 45 45 21 46 46 47 48 48 49 50 50 51 52 52 52 53 53 54 55 55 54 56 56 57 152 152 57 58 58 59 60 60 60 61 61 62 63 63 62 153 153 149 64 65 65 65 66 66 31 67 67 35 68 68 39 151 151 43 69 69 46 154 154 50 70 70 3 73 73 74 75 75 76 183 200 183 200 200 79 147 148 147 148 80 81 82 81 82 82 83 84 85 84 85 85 86 87 87 88 89 89 90 91 91 92 93 93 94 95 95 96 97 97 98 99 99 100 101 101 102 103 103 104 105 105 95 106 106 107 108 108 109 110 110 111 112 112 113 114 114 90 115 115 116 117 117 118 119 119 120 121 121 121 122 122 123 124 124 140 123 125 125 126 163 163 126 127 127 128 129 129 129 130 130 131 132 132 131 162 162 133 134 134 134 135 135 100 136 136 104 137 137 108 164 164 112 138 138 115 161 161 119 139 139 141 142 143 144 143 144 144 116 141 141 147 171 171 145 150 148 150 150 149 182 149 182 182 148 155 155 158 158 152 156 157 156 157 157 154 159 160 159 160 160 168 168 165 165 164 166 167 166 167 167 162 169 170 169 170 170 172 173 173 174 175 175 176 177 177 178 179 179 178 180 180 176 181 181 185 186 187 186 187 187 189 190 191 190 191 191 193 194 195 194 195 195 197 198 199 198 199 199 201 202 203 202 203 203 204 205 205 206 207 207 208 209 209 210 211 211 210 212 212 208 213 213 97.5626 107.9856 111.7992 102.8413 124.1503 110.9148 111.8104 124.0439 123.8983 108.8754 108.0853 102.6684 107.7117 108.098 113.5086 114.7233 109.5626 102.9027 106.4328 108.4508 113.3972 114.8974 110.0601 103.2085 95.5246 160.7191 85.826 93.9759 94.37 101.8879 145.4429 99.7457 98.7634 104.5562 101.4895 127.0184 113.457 107.6876 101.3618 101.7203 102.6645 117.6856 123.671 118.2768 117.6869 123.6278 118.5894 119.6157 120.2474 119.9671 117.9093 123.2307 118.8499 121.8452 117.9211 120.1419 116.6133 124.7149 118.6582 118.8509 121.1169 120.0277 120.7471 120.0739 119.1558 120.817 119.6288 119.5478 120.6446 119.7224 119.6329 125.0841 115.9278 118.9769 119.1184 122.5708 118.2867 119.6157 120.5773 119.7955 119.7255 120.5406 119.7314 119.1216 122.3827 118.4951 122.7663 116.0432 121.0004 119.2426 120.6432 120.1133 120.1287 120.5749 119.2958 119.3777 119.9977 120.6204 120.3498 119.5649 120.0847 120.1153 119.5521 120.3302 120.2481 119.6122 120.1397 123.23 127.1208 109.6181 116.6703 121.4777 121.852 119.6383 120.1459 120.2153 120.1562 119.7038 120.1386 116.7038 121.662 121.6212 123.0603 127.6028 109.3245 123.3552 119.389 120.3408 120.2522 120.2425 119.6084 120.1482 119.4938 120.2884 120.2167 119.581 120.2553 120.1636 121.3987 109.8756 128.7175 119.709 120.1692 120.1207 121.5682 128.5554 109.8332 119.5266 120.2105 120.2535 121.0305 123.7486 114.8662 119.7551 121.7392 118.4739 111.7926 108.0171 114.185 106.9671 108.7071 106.8078 94.8934 110.0382 97.2707 127.2152 161.4201 115.2305 113.922 114.2342 104.946 105.0227 102.1219 112.9041 111.0289 118.3626 104.9033 101.547 106.8951 118.4082 122.7141 118.6841 119.0516 121.3195 119.6089 119.4134 120.4534 119.9009 118.5589 121.9948 119.4229 120.0786 119.0015 120.2183 117.1633 123.0096 119.3937 119.6318 120.7776 119.5881 120.4257 120.2012 119.3721 120.3328 119.2022 120.454 119.9723 120.0416 119.983 125.6747 115.9394 118.332 119.5779 122.7063 117.7138 119.0006 120.3325 120.6644 120.1527 120.1817 119.6565 119.4176 122.4048 118.1759 125.4048 115.9542 118.6346 119.2882 120.0739 120.5949 120.2781 120.2161 119.5049 119.6848 120.0681 120.2374 120.4079 119.4505 120.1414 119.9642 119.5658 120.4696 154.8933 120.136 119.7128 120.1496 123.475 126.9032 109.6109 116.6484 121.5221 121.8294 119.7998 120.0447 120.1554 120.1564 119.7255 120.118 116.6477 121.5246 121.8263 123.2196 127.0736 109.6835 119.639 120.2561 120.0942 120.0827 119.6937 120.2215 119.6043 120.153 120.238 119.9725 120.0632 119.9637 121.293 109.9507 128.7476 119.8556 120.1091 120.0349 121.4963 128.617 109.8859 119.9365 119.8431 120.2136 118.906 106.4911 105.8899 112.8645 106.8577 112.2388 112.0354 98.1893 117.0502 104.9683 116.8297 115.6285 127.4777 90.1792 113.1453 121.1648 119.9735 118.2861 99.2498 116.8985 116.6879 118.3683 114.7773 120.6454 106.1339 106.3108 105.7597 105.4856 108.0592 109.4198 109.3318 109.2555 109.442 111.2716 107.7046 109.5101 109.2872 109.3441 109.3978 111.5165 106.2021 106.3144 106.3092 106.1497 107.8205 109.4187 109.5101 109.3822 109.3493 111.2908 107.8892 109.4179 109.3641 109.3714 109.4653 111.2667 118.0682 123.8079 118.1082 121.165 118.684 120.1498 120.6936 119.8417 119.4644 120.0392 119.5882 120.3723 120.4414 119.6423 119.9151 119.5499 120.3171 120.1329 112.009 108.8313 111.1589 108.3447 108.6389 107.7279 109.4821 111.0443 111.5059 107.9699 108.0623 108.664 111.3766 109.3729 111.5198 107.7191 108.6214 108.1023 109.5053 110.9971 111.8307 107.8858 107.7939 108.6959 109.7406 108.7693 110.2999 107.1435 111.2338 109.5708 120.1053 121.3569 118.2935 121.0857 119.2977 119.6132 120.8675 119.285 119.8453 120.0725 119.6708 120.2493 120.1973 119.8718 119.9298 119.4776 120.3258 120.1947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A411 A412 96 96 116 116 144 144 3 3 -1 -2 209.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 232.9347 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 D538 D539 D540 D541 D542 D543 D544 D545 D546 D547 D548 D549 D550 D551 D552 D553 D554 D555 D556 D557 D558 D559 D560 D561 D562 D563 D564 D565 D566 D567 D568 D569 D570 D571 D572 D573 D574 D575 D576 D577 D578 D579 D580 D581 D582 D583 D584 D585 D586 D587 D588 D589 D590 D591 D592 D593 D594 D595 D596 D597 D598 D599 D600 D601 D602 D603 D604 D605 D606 D607 D608 D609 D610 D611 D612 D613 D614 D615 D616 D617 D618 D619 D620 D621 D622 D623 D624 D625 D626 D627 D628 D629 D630 D631 D632 D633 D634 D635 D636 D637 D638 D639 D640 D641 2 2 2 71 71 71 72 72 72 2 2 8 8 71 71 5 72 4 72 4 4 5 5 3 3 3 3 3 3 4 4 4 192 192 192 196 196 196 4 4 4 7 7 7 196 196 196 4 4 4 7 7 7 192 192 192 5 5 5 6 6 6 188 188 188 5 5 5 6 6 6 184 184 184 1 1 1 10 10 10 144 144 144 1 1 1 9 9 9 144 144 144 1 1 9 9 10 10 8 8 12 12 13 13 8 8 11 11 13 13 8 8 11 11 12 12 8 8 15 15 16 16 8 8 14 14 16 16 8 8 14 14 15 15 9 9 18 18 9 9 17 17 9 9 20 20 9 9 19 19 9 9 22 22 9 9 21 21 10 10 24 24 10 10 23 23 10 10 26 26 10 10 25 25 10 10 28 28 10 10 27 27 11 11 29 29 11 11 32 32 12 12 34 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117 117 117 117 119 119 119 119 126 126 131 131 140 140 140 141 141 141 141 141 141 145 145 145 145 145 145 145 145 145 145 147 147 147 147 148 148 148 151 151 151 152 152 152 153 153 153 154 154 154 161 161 161 162 162 162 163 163 163 164 164 164 171 171 171 171 171 171 171 171 172 172 172 172 173 173 173 173 174 174 174 174 176 176 176 176 200 200 200 200 200 200 203 203 203 203 203 203 203 203 204 204 204 204 205 205 205 205 206 206 206 206 208 208 208 208 8 8 8 8 8 8 8 8 8 72 72 72 72 72 72 4 4 5 5 72 72 72 72 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 192 192 192 192 192 192 192 192 192 196 196 196 196 196 196 196 196 196 184 184 184 184 184 184 184 184 184 188 188 188 188 188 188 188 188 188 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 144 144 144 144 144 144 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 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121 121 121 121 123 123 123 123 140 123 123 123 123 126 126 126 126 163 163 126 126 126 126 129 129 129 129 129 129 129 129 131 131 131 131 131 131 131 131 162 162 134 134 134 134 134 134 134 134 164 164 161 161 141 141 141 144 144 144 144 144 144 147 147 147 147 147 147 171 171 171 171 148 148 148 148 149 149 149 155 155 155 155 155 155 158 158 158 158 158 158 168 168 168 168 168 168 165 165 165 165 165 165 172 172 172 172 173 173 173 173 174 174 174 174 176 176 176 176 178 178 178 178 178 178 178 178 203 203 203 203 203 203 204 204 204 204 205 205 205 205 206 206 206 206 208 208 208 208 210 210 210 210 210 210 210 210 9 10 144 9 10 144 9 10 144 3 73 3 73 3 73 6 6 7 7 1 73 1 73 7 192 196 6 184 188 5 184 188 5 184 188 5 184 188 193 194 195 193 194 195 193 194 195 197 198 199 197 198 199 197 198 199 185 186 187 185 186 187 185 186 187 189 190 191 189 190 191 189 190 191 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 116 141 116 141 116 141 17 18 17 18 17 18 19 20 19 20 19 20 21 22 21 22 21 22 23 24 23 24 23 24 25 26 25 26 25 26 27 28 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 26 37 26 37 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 21 46 21 46 47 48 47 48 49 50 49 50 51 52 51 52 52 53 52 53 54 55 54 55 54 56 54 56 15 46 15 46 57 152 57 152 57 58 57 58 59 60 59 60 60 61 60 61 62 63 62 63 62 153 62 153 149 149 64 65 64 65 65 66 65 66 31 67 31 67 30 67 30 67 35 68 35 68 33 68 33 68 39 151 39 151 155 155 37 151 37 151 43 69 43 69 41 69 41 69 46 154 46 154 45 154 45 154 158 158 148 50 70 50 70 48 70 48 70 155 155 158 158 74 75 74 75 76 183 200 76 183 200 201 202 203 201 202 203 201 202 203 80 81 82 80 81 82 80 81 82 83 84 85 83 84 85 83 84 85 145 150 145 150 149 182 149 182 86 87 86 87 86 87 88 89 88 89 88 89 90 91 90 91 90 91 92 93 92 93 92 93 94 95 94 95 94 95 96 97 96 97 96 97 98 99 98 99 100 101 100 101 102 103 102 103 104 105 104 105 95 106 95 106 107 108 107 108 109 110 109 110 111 112 111 112 113 114 113 114 90 115 90 115 116 117 116 117 118 119 118 119 120 121 120 121 121 122 121 122 123 124 123 124 140 140 123 125 123 125 84 115 84 115 126 163 126 163 126 127 126 127 128 129 128 129 129 130 129 130 131 132 131 132 131 162 131 162 8 141 8 141 133 134 133 134 134 135 134 135 100 136 100 136 99 136 99 136 104 137 104 137 141 102 137 102 137 108 164 108 164 165 165 106 164 106 164 112 138 112 138 110 138 110 138 115 161 115 161 114 161 114 161 168 168 119 139 119 139 117 139 117 139 165 165 168 168 142 143 144 8 116 8 116 8 116 77 148 150 77 148 150 172 173 172 173 149 182 149 182 47 47 47 152 156 157 151 156 157 154 159 160 153 159 160 162 169 170 161 169 170 164 166 167 163 166 167 174 175 174 175 176 177 176 177 178 179 178 179 178 180 178 180 176 181 176 181 174 181 174 181 204 205 204 205 204 205 206 207 206 207 208 209 208 209 210 211 210 211 210 212 210 212 208 213 208 213 206 213 206 213 -142.838 -55.8423 64.7104 -32.3665 54.6292 175.1819 94.2926 -178.7117 -58.159 133.2877 -39.5188 -110.4436 76.7499 12.6996 -160.1069 -3.4859 -177.9571 -12.708 161.7728 -26.4652 146.9452 159.7213 -26.8683 16.4345 -103.6297 138.0654 21.7919 -97.7002 143.9147 -22.9484 91.5923 -140.6119 93.0164 -152.4429 -24.6471 -139.9504 -25.4097 102.3861 -179.7651 -60.8125 58.7052 67.2817 -173.7657 -54.248 -62.4062 56.5464 176.0641 64.1042 -176.8868 -55.3116 177.9629 -63.0281 58.5472 -53.0122 65.9967 -172.428 -177.559 -57.7888 60.6991 70.0282 -170.2016 -51.7137 -60.2377 59.5325 178.0203 62.757 -178.1156 -56.7733 177.2365 -63.6361 57.7061 -53.303 65.8244 -172.8334 -60.8864 173.654 46.3765 -155.5913 78.9491 -48.3284 110.3078 -15.1518 -142.4293 -8.3705 -134.966 112.1274 94.5215 -32.0741 -144.9806 -171.8006 61.6038 -51.3027 82.88 -165.6212 -70.2897 41.2091 -156.3985 -44.8997 -2.0057 -174.9211 150.1236 -22.7918 -105.5021 81.5824 32.152 -151.4654 -94.0956 82.287 158.9966 -24.6208 88.7045 -86.5604 -166.1931 18.542 -63.8711 120.864 17.7825 -163.3917 149.0849 -32.0893 -105.2465 73.5793 -105.9216 70.5951 114.9112 -68.5721 9.9886 -173.4947 18.5393 -160.0997 153.9013 -24.7377 -101.4534 79.9075 6.4755 -172.7548 179.7824 0.5521 171.7205 -6.51 -1.1558 -179.3863 176.0981 -2.9744 -0.4719 -179.5444 -175.5359 4.3944 0.8161 -179.2536 -1.629 179.605 173.6493 -5.1167 -1.1238 177.0597 -176.372 1.8115 -3.221 178.0134 177.9004 -0.8652 3.4574 -177.1178 -177.7274 1.6975 -3.2311 177.053 -179.6719 0.6121 5.4058 -179.5648 -178.0158 -2.9864 0.0083 -179.6593 178.7334 -0.9342 0.1843 179.903 -178.4291 1.2897 -178.5675 0.6908 2.2113 -178.5304 0.5226 -179.2074 178.7691 -0.9609 -0.063 -179.5011 179.0102 -0.4279 -0.6288 179.3303 179.4409 -0.6001 -78.6175 106.5933 100.1139 -74.6753 5.0456 -177.1962 -173.8002 3.9581 1.8886 -178.1124 -179.9134 0.0855 179.3949 -0.3481 0.6316 -179.1115 -1.3202 179.1137 178.1046 -1.4615 1.1805 179.8837 -178.5371 0.166 3.7504 -174.8246 178.8744 0.2994 -109.9894 69.68 178.3536 -0.1036 -1.3111 -179.7683 -0.6123 179.7428 179.1087 -0.5362 -1.3351 179.0617 177.9138 -1.6894 0.7375 -179.659 -179.5338 0.0696 0.2628 -179.6275 179.6965 -0.1938 0.0803 179.9707 -179.8785 0.0119 -1.47 177.5726 -179.5725 -0.5299 -177.5739 0.4354 -2.1167 179.0373 177.8844 -0.9616 0.7444 -179.644 -178.9971 0.6144 0.0849 -179.5268 179.6492 0.0374 -0.5088 176.8489 -179.2125 -1.8548 -2.0792 -179.8828 176.7245 -1.0791 -172.079 9.1865 -94.4946 0.7988 179.6849 -177.6451 1.241 -0.4427 -179.3283 179.2002 0.3146 0.386 179.3386 174.9176 -7.4755 179.2291 1.3082 6.021 -171.8998 -152.9752 -35.5538 83.0925 29.0782 146.4996 -94.8541 81.3376 -35.58 -155.7734 -44.2357 -161.1533 78.6533 -159.3315 83.7508 -36.4426 -157.7772 80.8281 -36.0187 -25.1393 -146.534 96.6192 8.1487 -113.2459 129.9072 75.7034 -41.7838 -165.9348 -44.0887 -161.5759 74.2731 -55.0906 -172.5778 63.2712 -160.2033 -37.2011 -47.186 75.8163 128.6458 4.6769 -100.8553 135.1758 54.0831 -120.79 -179.7786 5.3484 -72.5205 112.6064 6.7576 -171.6116 -120.1883 61.4425 130.4379 -47.9313 68.3371 -106.1202 -164.4483 21.0944 -55.133 130.4097 10.8744 -170.8981 131.9091 -49.8634 -116.9094 61.3182 -98.7976 71.6276 138.9405 -50.6343 31.6439 -157.9308 -23.8039 163.8083 100.3705 -72.0173 -149.9721 37.6402 2.2428 -177.1757 177.3263 -2.0923 175.9721 -3.684 1.1125 -178.5436 -178.4745 0.326 -0.077 178.7236 179.4056 0.0369 1.0454 -178.3234 8.7355 -173.9902 -176.7762 0.4982 -7.3202 173.1956 178.2495 -1.2347 -1.4788 179.093 -179.753 0.8188 2.4766 -178.6247 -179.3108 -0.4121 -7.914 171.6053 -178.2218 1.2974 7.8518 -173.0831 178.2634 -2.6715 11.6939 -170.6733 -175.6311 2.0016 -8.5512 171.7886 179.2231 -0.4371 -179.5754 1.5503 1.0058 -177.8686 0.4054 -179.7758 -179.9357 -0.1169 -0.6291 179.1611 -179.4145 0.3757 174.0981 -7.1028 -1.3091 179.1446 178.06 -1.4863 -75.1657 105.7921 107.619 -71.4233 1.2129 179.8882 178.6976 -2.6271 0.2412 -179.6637 -179.2522 0.843 179.6479 -0.4973 0.2293 -179.9159 -0.3156 179.5517 178.5886 -1.5441 0.147 -179.4206 179.6719 0.1043 2.8027 -179.1336 -178.0655 -0.0018 171.5156 53.5105 32.7923 -85.2128 179.2409 -1.9446 -3.1576 175.6568 -1.1947 179.3307 179.1425 -0.3321 -0.0001 179.2208 -178.8682 0.3528 -0.9728 179.807 179.2096 -0.0106 0.3684 -179.899 -179.42 0.3127 145.6188 0.602 -179.1309 -179.8537 0.4134 -2.2829 178.6966 178.8416 -0.1789 -176.2515 2.5755 1.4636 -179.7169 -178.6319 0.1876 -0.2353 -179.9943 179.619 -0.14 0.6412 -179.5996 -179.2256 0.5336 -0.1034 -179.7386 179.4628 -0.1723 -1.4748 178.2221 -179.8341 -0.1372 -177.2136 1.0661 0.3047 -178.7436 179.1137 0.0654 1.2657 -179.6896 -179.2625 -0.2178 -2.2914 178.7818 178.8177 -0.8515 -47.5249 -161.0234 76.062 96.9225 -155.4951 -142.7294 -35.147 -22.4988 85.0837 -66.999 -12.9484 175.9003 116.058 170.1087 -1.0427 1.4343 179.9644 178.4087 -3.0612 28.5464 172.1104 -160.157 -16.5931 -49.085 -138.774 76.3669 -0.1156 118.7492 -119.1549 -0.1963 -119.1655 118.773 -13.7201 105.0959 -132.4761 13.0476 -105.8747 131.7327 1.4921 120.3963 -117.4945 -1.5741 -120.5079 117.348 -3.9446 -122.8223 114.945 3.8343 122.7353 -115.1579 178.0814 -1.511 -0.5339 179.8737 -178.3112 1.4657 0.2184 179.9953 0.3811 -179.4101 179.9676 0.1764 0.2483 179.8623 -179.5294 0.0846 0.0962 -179.8382 179.8858 -0.0487 -0.4089 179.5257 179.9783 -0.0872 96.7801 -77.4449 -141.2083 44.5666 -22.9297 162.8452 -174.2903 5.0367 0.1098 179.4367 173.8932 -5.5564 -0.4334 -179.883 0.5558 179.5686 -178.7691 0.2437 0.0931 -179.5304 179.5396 -0.0838 -0.8952 178.5915 -179.9022 -0.4156 0.5754 -178.9119 -179.8013 0.7113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00059 0.00079 0.00112 0.00121 0.00131 0.00159 0.00170 0.00186 0.00202 0.00227 0.00238 0.00275 0.00305 0.00317 0.00331 0.00352 0.00397 0.00456 0.00476 0.00480 0.00550 0.00552 0.00652 0.00692 0.00724 0.00780 0.00798 0.00838 0.00891 0.00929 0.01007 0.01027 0.01038 0.01070 0.01119 0.01140 0.01200 0.01221 0.01274 0.01297 0.01321 0.01386 0.01390 0.01426 0.01452 0.01475 0.01508 0.01526 0.01562 0.01573 0.01578 0.01592 0.01594 0.01618 0.01628 0.01633 0.01650 0.01653 0.01670 0.01687 0.01695 0.01706 0.01711 0.01717 0.01724 0.01730 0.01731 0.01737 0.01743 0.01745 0.01749 0.01756 0.01756 0.01764 0.01768 0.01778 0.01788 0.01792 0.01799 0.01805 0.01818 0.01830 0.01848 0.01866 0.01875 0.01884 0.01907 0.01917 0.01932 0.01956 0.01985 0.01988 0.02018 0.02027 0.02050 0.02074 0.02081 0.02095 0.02109 0.02125 0.02166 0.02179 0.02196 0.02217 0.02241 0.02257 0.02274 0.02281 0.02297 0.02309 0.02319 0.02329 0.02336 0.02350 0.02358 0.02360 0.02386 0.02420 0.02422 0.02439 0.02445 0.02454 0.02454 0.02482 0.02493 0.02499 0.02505 0.02519 0.02530 0.02531 0.02545 0.02576 0.02591 0.02598 0.02607 0.02613 0.02636 0.02640 0.02656 0.02668 0.02675 0.02681 0.02694 0.02701 0.02727 0.02746 0.02754 0.02760 0.02765 0.02773 0.02779 0.02786 0.02790 0.02793 0.02797 0.02800 0.02804 0.02808 0.02818 0.02825 0.02832 0.02837 0.02863 0.02871 0.02897 0.02934 0.02955 0.03023 0.03034 0.03065 0.03191 0.03224 0.03376 0.03397 0.03530 0.03603 0.03868 0.04025 0.04070 0.04133 0.04212 0.04221 0.04356 0.04521 0.04543 0.04569 0.04621 0.04695 0.04707 0.04729 0.04780 0.04788 0.04838 0.04868 0.04947 0.04992 0.05129 0.05233 0.05430 0.05452 0.05540 0.05730 0.05858 0.05935 0.06176 0.06393 0.06431 0.06643 0.06939 0.07148 0.07298 0.07432 0.07490 0.07536 0.07728 0.07912 0.08329 0.08334 0.08346 0.08349 0.08412 0.08474 0.08762 0.09090 0.09203 0.09339 0.09503 0.09577 0.09995 0.10114 0.10127 0.10129 0.10163 0.10202 0.10226 0.10238 0.10289 0.10387 0.10564 0.10755 0.10850 0.10866 0.10890 0.10893 0.10907 0.10915 0.10925 0.10928 0.10954 0.10959 0.10982 0.11005 0.11039 0.11107 0.11357 0.11431 0.11481 0.11535 0.11573 0.11603 0.11657 0.11666 0.11716 0.11743 0.11780 0.11811 0.11897 0.11913 0.11925 0.11936 0.11963 0.12031 0.12053 0.12109 0.12152 0.12201 0.12243 0.12249 0.12273 0.12314 0.12340 0.12384 0.12398 0.12425 0.12427 0.12447 0.12472 0.12476 0.12483 0.12495 0.12516 0.12561 0.12594 0.12612 0.12623 0.12626 0.12662 0.12722 0.12746 0.12771 0.12825 0.12857 0.12951 0.12969 0.13041 0.13056 0.13070 0.13115 0.13127 0.13235 0.13276 0.13314 0.13517 0.13666 0.13878 0.13959 0.14187 0.14342 0.14387 0.14498 0.14537 0.15037 0.15110 0.15171 0.15346 0.15528 0.15658 0.15810 0.15862 0.15939 0.16114 0.16181 0.16190 0.16266 0.16385 0.16567 0.16791 0.16891 0.16944 0.17068 0.17080 0.17129 0.17293 0.17413 0.17480 0.17514 0.17659 0.17700 0.17747 0.17793 0.18128 0.18256 0.18480 0.18593 0.18958 0.19041 0.19135 0.19139 0.19237 0.19252 0.19277 0.19289 0.19290 0.19338 0.19346 0.19405 0.19439 0.19443 0.19462 0.19473 0.19479 0.19490 0.19492 0.19521 0.19546 0.19556 0.19635 0.19650 0.19799 0.19952 0.20001 0.20432 0.20508 0.21162 0.21541 0.21819 0.21968 0.22059 0.22094 0.22169 0.22190 0.22260 0.22358 0.22523 0.22615 0.22799 0.23179 0.23349 0.23536 0.23839 0.23996 0.24254 0.24805 0.24905 0.25091 0.25272 0.25633 0.25811 0.26193 0.26315 0.26480 0.27030 0.27293 0.27391 0.27444 0.27849 0.28032 0.28139 0.28192 0.28265 0.28300 0.28336 0.28517 0.28695 0.28816 0.28954 0.29024 0.29092 0.29258 0.29453 0.29494 0.29609 0.29692 0.29741 0.29812 0.29855 0.30109 0.30265 0.30380 0.30561 0.30905 0.30961 0.31301 0.31622 0.31691 0.31763 0.32190 0.32543 0.32761 0.32836 0.32967 0.33073 0.33168 0.33263 0.33304 0.33358 0.33377 0.33477 0.33719 0.33807 0.33843 0.33893 0.34027 0.34069 0.34152 0.34161 0.34246 0.34323 0.34384 0.34463 0.34547 0.34620 0.34855 0.34887 0.34937 0.35120 0.35173 0.35214 0.35301 0.35352 0.35491 0.35500 0.35531 0.35586 0.35593 0.35662 0.35830 0.35835 0.35856 0.35887 0.35905 0.35919 0.35946 0.35954 0.35961 0.35972 0.35980 0.35992 0.36013 0.36044 0.36056 0.36086 0.36100 0.36110 0.36116 0.36136 0.36154 0.36197 0.36218 0.36223 0.36239 0.36256 0.36263 0.36296 0.36313 0.36360 0.36373 0.36374 0.36403 0.36409 0.36435 0.36545 0.36575 0.36634 0.36665 0.36743 0.36765 0.36852 0.36885 0.36897 0.36943 0.36947 0.37016 0.37054 0.37120 0.37125 0.37165 0.37280 0.37369 0.37417 0.37684 0.37901 0.38114 0.38237 0.38317 0.38794 0.39103 0.39176 0.39243 0.39410 0.39792 0.39871 0.40302 0.40726 0.40911 0.41194 0.41235 0.41339 0.41448 0.41516 0.41564 0.41784 0.41811 0.41826 0.41875 0.41887 0.41938 0.42040 0.42095 0.42180 0.42320 0.42347 0.42515 0.42725 0.42945 0.43306 0.44533 0.44632 0.44925 0.45119 0.45334 0.45422 0.45909 0.46245 0.46418 0.46448 0.46480 0.46566 0.46665 0.46713 0.46858 0.46934 0.46955 0.47094 0.47148 0.47181 0.47191 0.47238 0.47257 0.47283 0.47291 0.47318 0.47397 0.47413 0.47424 0.47724 0.48154 0.49061 0.49234 0.49722 0.50539 0.51108 0.51633 0.51655 0.51693 0.51708 0.51799 0.51839 0.51859 0.51982 0.52088 0.52104 0.52848 0.52909 0.53079 0.53776 0.55042 0.56244 0.61894 0.76536 1.11032 1.37261 2.30641 Angle between quadratic step and forces= 77.38 degrees. 1 2 0.00041554 0.00000099 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 R194 R195 R196 R197 R198 R199 R200 R201 R202 R203 R204 R205 R206 R207 R208 R209 R210 R211 R212 R213 R214 R215 R216 R217 R218 R219 R220 R221 R222 R223 R224 R225 R226 R227 R228 R229 R230 R231 R232 R233 R234 R235 R236 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361 A362 A363 A364 A365 A366 A367 A368 A369 A370 A371 A372 A373 A374 A375 A376 A377 A378 A379 A380 A381 A382 A383 A384 A385 A386 A387 A388 A389 A390 A391 A392 A393 A394 A395 A396 A397 A398 A399 A400 A401 A402 A403 A404 A405 A406 A407 A408 A409 A410 A411 A412 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 D533 D534 D535 D536 D537 D538 D539 D540 D541 D542 D543 D544 D545 D546 D547 D548 D549 D550 D551 D552 D553 D554 D555 D556 D557 D558 D559 D560 D561 D562 D563 D564 D565 D566 D567 D568 D569 D570 D571 D572 D573 D574 D575 D576 D577 D578 D579 D580 D581 D582 D583 D584 D585 D586 D587 D588 D589 D590 D591 D592 D593 D594 D595 D596 D597 D598 D599 D600 D601 D602 D603 D604 D605 D606 D607 D608 D609 D610 D611 D612 D613 D614 D615 D616 D617 D618 D619 D620 D621 D622 D623 D624 D625 D626 D627 D628 D629 D630 D631 D632 D633 D634 D635 D636 D637 D638 D639 D640 D641 2.07402 3.84612 2.06858 2.80432 2.61066 2.61404 2.93362 2.73961 2.73399 2.98300 2.89284 2.88444 2.89577 2.88173 5.17771 5.27320 3.82130 3.51163 3.50788 3.48141 3.48825 3.48887 3.49914 2.65115 2.65310 2.65237 2.65058 2.70299 2.63959 2.65117 2.65169 2.64323 2.70371 2.65206 2.65342 2.04988 2.63924 2.63734 2.04827 2.63607 2.04723 2.63749 2.04962 2.82159 2.61517 2.04196 2.65745 2.04985 2.63746 2.05090 2.63643 2.04795 2.65844 2.61389 2.05143 2.63619 2.04894 2.63855 2.04968 2.63791 2.64111 2.05411 2.63847 2.05320 2.64048 2.05457 2.63210 2.59363 2.60308 2.04868 2.05327 2.63781 2.64096 2.05458 2.60439 2.05003 2.63549 2.59569 3.91051 2.04721 2.63442 2.64142 2.05433 2.05381 2.05406 2.59113 2.05383 2.59240 2.05423 2.57506 2.05718 2.82953 2.07313 2.06781 2.94179 4.37103 4.51432 4.76389 4.12694 3.46952 3.46214 3.48568 3.47580 3.45565 3.46473 2.65719 2.64810 2.64224 2.65171 2.70252 2.64255 2.64432 2.64863 2.64504 2.69554 2.65043 2.65452 2.05124 2.63135 2.63981 2.04755 2.63459 2.04587 2.63416 2.05174 2.81982 2.61262 2.04425 2.65632 2.05082 2.63627 2.04941 2.63290 2.04659 2.65593 2.61453 2.04702 2.63795 2.05009 2.63469 2.05244 2.64080 2.63484 2.05293 2.63702 2.05218 3.74845 2.64304 2.05339 2.63273 2.58779 2.60230 2.04879 2.05251 2.63633 2.64188 2.05360 2.60442 2.04866 2.63251 2.58809 4.63934 2.04600 2.63467 2.64022 2.05347 2.05251 2.05295 2.58253 2.05293 2.58476 2.05247 2.08723 2.08156 2.07263 2.63656 2.05924 2.60034 2.74774 2.71850 2.05714 2.05258 2.04713 2.71111 2.70565 2.70387 2.71317 2.07216 2.06772 2.07266 2.06605 2.71343 2.70863 2.70871 2.71452 2.06881 2.06885 2.07000 2.06822 2.66127 2.66339 2.62892 2.04826 2.62823 2.05224 2.63941 2.05318 2.64413 2.05371 2.05285 2.06947 2.06888 2.06850 2.06981 2.07104 2.06376 2.06973 2.06761 2.06183 2.06977 2.07121 2.06401 2.07358 2.06877 2.85031 2.64827 2.64889 2.63522 2.05435 2.63777 2.05612 2.63821 2.05002 2.63994 2.05289 2.05281 1.70279 1.88470 1.95126 1.79492 2.16683 1.93583 1.95146 2.16497 2.16243 1.90023 1.88644 1.79190 1.87992 1.88667 1.98110 2.00230 1.91223 1.79599 1.85760 1.89282 1.97916 2.00534 1.92091 1.80133 1.66722 2.80508 1.49795 1.64019 1.64707 1.77828 2.53846 1.74089 1.72375 1.82485 1.77133 2.21689 1.98020 1.87950 1.76910 1.77535 1.79183 2.05400 2.15847 2.06432 2.05402 2.15771 2.06978 2.08769 2.09871 2.09382 2.05790 2.15078 2.07432 2.12660 2.05811 2.09687 2.03529 2.17669 2.07098 2.07434 2.11389 2.09488 2.10743 2.09568 2.07966 2.10865 2.08792 2.08650 2.10565 2.08955 2.08799 2.18313 2.02332 2.07654 2.07901 2.13926 2.06449 2.08769 2.10447 2.09083 2.08960 2.10383 2.08971 2.07906 2.13598 2.06813 2.14268 2.02534 2.11186 2.08118 2.10562 2.09637 2.09664 2.10443 2.08211 2.08353 2.09436 2.10522 2.10050 2.08680 2.09587 2.09641 2.08658 2.10016 2.09872 2.08763 2.09683 2.15077 2.21868 1.91320 2.03628 2.12019 2.12672 2.08808 2.09694 2.09815 2.09712 2.08922 2.09681 2.03686 2.12340 2.12269 2.14781 2.22709 1.90807 2.15295 2.08373 2.10034 2.09880 2.09863 2.08756 2.09698 2.08556 2.09943 2.09818 2.08708 2.09885 2.09725 2.11881 1.91769 2.24654 2.08932 2.09735 2.09650 2.12177 2.24372 1.91695 2.08613 2.09807 2.09882 2.11238 2.15982 2.00479 2.09012 2.12475 2.06776 1.95115 1.88525 1.99290 1.86693 1.89730 1.86415 1.65620 1.92053 1.69769 2.22032 2.81731 2.01115 1.98831 1.99376 1.83165 1.83299 1.78236 1.97055 1.93782 2.06582 1.83091 1.77233 1.86567 2.06661 2.14176 2.07143 2.07784 2.11743 2.08757 2.08416 2.10231 2.09266 2.06924 2.12921 2.08432 2.09577 2.07697 2.09820 2.04489 2.14692 2.08381 2.08797 2.10797 2.08721 2.10183 2.09791 2.08344 2.10020 2.08047 2.10232 2.09391 2.09512 2.09410 2.19344 2.02352 2.06528 2.08703 2.14163 2.05449 2.07695 2.10020 2.10599 2.09706 2.09757 2.08840 2.08423 2.13637 2.06256 2.18873 2.02378 2.07057 2.08197 2.09569 2.10478 2.09925 2.09817 2.08575 2.08889 2.09558 2.09854 2.10151 2.08480 2.09686 2.09377 2.08682 2.10259 2.70340 2.09677 2.08938 2.09701 2.15505 2.21488 1.91307 2.03590 2.12096 2.12632 2.09090 2.09517 2.09711 2.09712 2.08960 2.09645 2.03589 2.12100 2.12627 2.15059 2.21785 1.91434 2.08809 2.09887 2.09604 2.09584 2.08905 2.09826 2.08749 2.09707 2.09855 2.09392 2.09550 2.09376 2.11696 1.91900 2.24707 2.09187 2.09630 2.09500 2.12051 2.24479 1.91787 2.09329 2.09166 2.09812 2.07530 1.85862 1.84813 1.96986 1.86502 1.95894 1.95539 1.71373 2.04291 1.83204 2.03906 2.01810 2.22491 1.57392 1.97476 2.11473 2.09393 2.06448 1.73223 2.04026 2.03659 2.06592 2.00324 2.10566 1.85239 1.85547 1.84585 1.84107 1.88599 1.90974 1.90820 1.90687 1.91012 1.94206 1.87980 1.91131 1.90742 1.90841 1.90935 1.94633 1.85358 1.85554 1.85545 1.85266 1.88182 1.90972 1.91131 1.90908 1.90851 1.94239 1.88302 1.90970 1.90876 1.90889 1.91053 1.94197 2.06068 2.16085 2.06138 2.11473 2.07143 2.09701 2.10650 2.09163 2.08505 2.09508 2.08721 2.10089 2.10210 2.08815 2.09291 2.08654 2.09993 2.09671 1.95493 1.89946 1.94009 1.89097 1.89611 1.88021 1.91082 1.93809 1.94614 1.88443 1.88604 1.89654 1.94389 1.90892 1.94639 1.88005 1.89580 1.88674 1.91123 1.93727 1.95181 1.88296 1.88136 1.89710 1.91534 1.89838 1.92510 1.87001 1.94140 1.91237 2.09623 2.11808 2.06461 2.11334 2.08214 2.08764 2.10954 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2.61453 2.04702 2.63795 2.05009 2.63468 2.05244 2.64081 2.63484 2.05293 2.63702 2.05218 3.74832 2.64304 2.05339 2.63274 2.58780 2.60230 2.04879 2.05251 2.63633 2.64188 2.05360 2.60442 2.04866 2.63251 2.58809 4.63966 2.04600 2.63466 2.64022 2.05347 2.05251 2.05295 2.58254 2.05293 2.58476 2.05247 2.08725 2.08157 2.07264 2.63654 2.05924 2.60040 2.74775 2.71846 2.05714 2.05258 2.04713 2.71111 2.70565 2.70387 2.71317 2.07216 2.06772 2.07266 2.06605 2.71343 2.70863 2.70871 2.71451 2.06880 2.06886 2.07000 2.06822 2.66127 2.66338 2.62892 2.04826 2.62823 2.05223 2.63941 2.05318 2.64412 2.05371 2.05285 2.06947 2.06888 2.06850 2.06981 2.07104 2.06376 2.06973 2.06761 2.06182 2.06977 2.07121 2.06401 2.07357 2.06877 2.85031 2.64828 2.64889 2.63522 2.05435 2.63777 2.05612 2.63821 2.05002 2.63994 2.05289 2.05281 1.70286 1.88472 1.95125 1.79497 2.16673 1.93582 1.95147 2.16498 2.16241 1.90024 1.88646 1.79191 1.87993 1.88666 1.98110 2.00230 1.91222 1.79600 1.85760 1.89281 1.97916 2.00534 1.92091 1.80128 1.66730 2.80514 1.49786 1.64018 1.64697 1.77825 2.53853 1.74085 1.72373 1.82484 1.77133 2.21684 1.98029 1.87945 1.76911 1.77536 1.79184 2.05401 2.15846 2.06432 2.05401 2.15772 2.06978 2.08768 2.09872 2.09382 2.05790 2.15079 2.07432 2.12659 2.05811 2.09687 2.03529 2.17669 2.07098 2.07434 2.11389 2.09488 2.10744 2.09568 2.07966 2.10865 2.08791 2.08651 2.10564 2.08955 2.08799 2.18313 2.02332 2.07653 2.07901 2.13926 2.06449 2.08769 2.10447 2.09083 2.08960 2.10383 2.08971 2.07906 2.13598 2.06813 2.14267 2.02533 2.11187 2.08118 2.10561 2.09637 2.09664 2.10443 2.08210 2.08353 2.09435 2.10522 2.10050 2.08680 2.09587 2.09641 2.08658 2.10016 2.09872 2.08763 2.09683 2.15077 2.21868 1.91320 2.03628 2.12019 2.12671 2.08808 2.09694 2.09815 2.09712 2.08923 2.09681 2.03686 2.12340 2.12269 2.14780 2.22709 1.90807 2.15278 2.08373 2.10035 2.09879 2.09863 2.08756 2.09698 2.08556 2.09943 2.09818 2.08708 2.09885 2.09725 2.11881 1.91769 2.24654 2.08932 2.09735 2.09650 2.12177 2.24371 1.91695 2.08613 2.09807 2.09882 2.11238 2.15983 2.00480 2.09011 2.12475 2.06777 1.95116 1.88525 1.99287 1.86694 1.89731 1.86415 1.65623 1.92071 1.69771 2.22038 2.81741 2.01107 1.98842 1.99372 1.83168 1.83296 1.78239 1.97048 1.93780 2.06590 1.83091 1.77245 1.86555 2.06660 2.14178 2.07143 2.07780 2.11746 2.08757 2.08414 2.10233 2.09266 2.06920 2.12928 2.08431 2.09575 2.07700 2.09820 2.04496 2.14687 2.08380 2.08797 2.10797 2.08721 2.10183 2.09791 2.08344 2.10020 2.08047 2.10232 2.09391 2.09513 2.09410 2.19341 2.02353 2.06530 2.08703 2.14163 2.05449 2.07692 2.10022 2.10600 2.09707 2.09757 2.08838 2.08423 2.13637 2.06255 2.18874 2.02379 2.07055 2.08197 2.09569 2.10477 2.09925 2.09817 2.08574 2.08889 2.09558 2.09854 2.10151 2.08480 2.09686 2.09377 2.08682 2.10259 2.70306 2.09677 2.08938 2.09701 2.15504 2.21489 1.91307 2.03590 2.12096 2.12632 2.09091 2.09517 2.09710 2.09713 2.08960 2.09645 2.03589 2.12100 2.12627 2.15059 2.21785 1.91434 2.08809 2.09886 2.09604 2.09584 2.08905 2.09826 2.08749 2.09707 2.09855 2.09392 2.09550 2.09376 2.11696 1.91900 2.24707 2.09187 2.09630 2.09500 2.12051 2.24479 1.91787 2.09329 2.09166 2.09812 2.07493 1.85860 1.84810 1.96988 1.86502 1.95893 1.95541 1.71368 2.04300 1.83172 2.03905 2.01810 2.22490 1.57355 1.97489 2.11465 2.09395 2.06452 1.73212 2.04035 2.03665 2.06596 2.00328 2.10590 1.85239 1.85547 1.84585 1.84106 1.88599 1.90974 1.90820 1.90687 1.91012 1.94206 1.87980 1.91131 1.90742 1.90841 1.90935 1.94633 1.85357 1.85553 1.85543 1.85264 1.88183 1.90971 1.91131 1.90906 1.90849 1.94242 1.88302 1.90970 1.90876 1.90889 1.91053 1.94198 2.06067 2.16085 2.06139 2.11472 2.07144 2.09700 2.10650 2.09162 2.08506 2.09508 2.08721 2.10090 2.10210 2.08815 2.09292 2.08655 2.09993 2.09671 1.95493 1.89946 1.94009 1.89097 1.89611 1.88021 1.91082 1.93809 1.94614 1.88443 1.88604 1.89655 1.94389 1.90892 1.94639 1.88005 1.89580 1.88675 1.91122 1.93727 1.95182 1.88297 1.88136 1.89710 1.91534 1.89837 1.92511 1.87000 1.94139 1.91237 2.09622 2.11809 2.06461 2.11335 2.08214 2.08764 2.10953 2.08192 2.09170 2.09566 2.08865 2.09875 2.09784 2.09216 2.09317 2.08528 2.10008 2.09779 3.64957 4.06515 -2.49302 -0.97473 1.12936 -0.56488 0.95341 3.05750 1.64570 -3.11920 -1.01511 2.32617 -0.68995 -1.92773 1.33934 0.22151 -2.79461 -0.06083 -3.10594 -0.22174 2.82354 -0.46204 2.56461 2.78751 -0.46903 0.28677 -1.80876 2.40963 0.38024 -1.70530 2.51169 -0.40042 1.59869 -2.45403 1.62355 -2.66052 -0.43005 -2.44249 -0.44338 1.78709 -3.13752 -1.06140 1.02458 1.17425 -3.03282 -0.94684 -1.08923 0.98688 3.07287 1.11877 -3.08731 -0.96542 3.10599 -1.10010 1.02180 -0.92529 1.15181 -3.00948 -3.09900 -1.00862 1.05939 1.22220 -2.97060 -0.90260 -1.05138 1.03901 3.10701 1.09531 -3.10871 -0.99088 3.09336 -1.11066 1.00716 -0.93031 1.14885 -3.01650 -1.06259 3.03092 0.80948 -2.71556 1.37795 -0.84350 1.92536 -0.26432 -2.48577 -0.14598 -2.35555 1.95702 1.64977 -0.55981 -2.53042 -2.99844 1.07517 -0.89544 1.44667 -2.89087 -1.22667 0.71897 -2.72946 -0.78381 -0.03508 -3.05303 2.62013 -0.39782 -1.84138 1.42385 0.56115 -2.64357 -1.64227 1.43619 2.77503 -0.42969 1.54823 -1.51076 -2.90062 0.32358 -1.11478 2.10942 0.31021 -2.85189 2.60197 -0.56013 -1.83694 1.28415 -1.84865 1.23213 2.00561 -1.19680 0.17435 -3.02806 0.32374 -2.79407 2.68616 -0.43165 -1.77060 1.39477 0.11302 -3.01514 3.13781 0.00964 2.99710 -0.11361 -0.02017 -3.13088 3.07349 -0.05192 -0.00825 -3.13365 -3.06368 0.07670 0.01425 -3.12856 -0.02849 3.13466 3.03073 -0.08930 -0.01959 3.09032 -3.07829 0.03162 -0.05623 3.10691 3.10495 -0.01511 0.06035 -3.09127 -3.10193 0.02963 -0.05642 3.09014 -3.13588 0.01068 0.09439 -3.13397 -3.10694 -0.05211 0.00015 -3.13563 3.11946 -0.01631 0.00319 3.13987 -3.11417 0.02250 -3.11657 0.01204 0.03861 -3.11596 0.00911 -3.12777 3.12011 -0.01677 -0.00109 -3.13289 3.12433 -0.00747 -0.01097 3.12991 3.13183 -0.01047 -1.37214 1.86041 1.74729 -1.30334 0.08805 -3.09266 -3.03338 0.06909 0.03296 -3.10867 -3.14006 0.00149 3.13104 -0.00607 0.01102 -3.12609 -0.02304 3.12612 3.10852 -0.02551 0.02060 3.13956 -3.11606 0.00290 0.06545 -3.05126 3.12193 0.00522 -1.91969 1.21611 3.11285 -0.00180 -0.02288 -3.13752 -0.01068 3.13711 3.12604 -0.00936 -0.02329 3.12523 3.10516 -0.02950 0.01287 -3.13565 -3.13346 0.00121 0.00459 -3.13510 3.13631 -0.00338 0.00140 3.14108 -3.13948 0.00020 -0.02565 3.09924 -3.13412 -0.00924 -3.09925 0.00760 -0.03694 3.12479 3.10469 -0.01677 0.01299 -3.13538 -3.12409 0.01073 0.00148 -3.13334 3.13547 0.00065 -0.00887 3.08659 -3.12784 -0.03238 -0.03629 -3.13954 3.08441 -0.01884 -3.00330 0.16039 -1.64918 0.01393 3.13608 -3.10048 0.02167 -0.00773 -3.12986 3.12764 0.00550 0.00672 3.13004 3.05284 -0.13053 3.12817 0.02290 0.10505 -3.00022 -2.67006 -0.62065 1.45009 0.50740 2.55682 -1.65563 1.41974 -0.62085 -2.71862 -0.77193 -2.81252 1.37290 -2.78076 1.46184 -0.63593 -2.75373 1.41066 -0.62878 -0.43860 -2.55739 1.68635 0.14239 -1.97640 2.26734 1.32137 -0.72912 -2.89585 -0.76970 -2.82019 1.29627 -0.96187 -3.01235 1.10410 -2.79619 -0.64953 -0.82340 1.32325 2.24498 0.08130 -1.76011 2.35939 0.94381 -2.10831 -3.13774 0.09332 -1.26571 1.96535 0.11782 -2.99530 -2.09779 1.07227 2.27647 -0.83665 1.19275 -1.85212 -2.87027 0.36805 -0.96233 2.27599 0.18938 -2.98302 2.30177 -0.87063 -2.04102 1.06978 -1.72442 1.25010 2.42498 -0.88368 0.55222 -2.75644 -0.41517 2.85913 1.75214 -1.25675 -2.61715 0.65715 0.03914 -3.09230 3.09493 -0.03651 3.07129 -0.06430 0.01940 -3.11619 -3.11500 0.00558 -0.00138 3.11920 3.13124 0.00066 0.01828 -3.11231 0.15252 -3.03671 -3.08525 0.00871 -0.12773 3.02286 3.11105 -0.02154 -0.02573 3.12587 -3.13733 0.01427 0.04312 -3.11770 -3.12953 -0.00717 -0.13809 2.99512 -3.11057 0.02264 0.13699 -3.02089 3.11127 -0.04661 0.20394 -2.97898 -3.06536 0.03491 -0.14920 2.99839 3.12792 -0.00767 -3.13417 0.02706 0.01757 -3.10438 0.00709 -3.13767 -3.14047 -0.00204 -0.01097 3.12694 -3.13129 0.00662 3.03763 -0.12500 -0.02285 3.12666 3.10774 -0.02594 -1.31192 1.84635 1.87833 -1.24658 0.02113 3.13970 3.11877 -0.04585 0.00420 -3.13576 -3.12855 0.01468 3.13543 -0.00867 0.00402 -3.14009 -0.00552 3.13377 3.11694 -0.02696 0.00256 -3.13148 3.13586 0.00182 0.04889 -3.12648 -3.10783 -0.00002 2.99385 0.93427 0.57255 -1.48703 3.12846 -0.03386 -0.05501 3.06586 -0.02079 3.12994 3.12676 -0.00571 -0.00001 3.12798 -3.12185 0.00614 -0.01697 3.13823 3.12780 -0.00018 0.00645 -3.13983 -3.13143 0.00548 2.54259 0.01049 -3.12643 -3.13906 0.00721 -0.03981 3.11893 3.12133 -0.00312 -3.07607 0.04514 0.02553 -3.13672 -3.11771 0.00322 -0.00410 -3.14149 3.13497 -0.00242 0.01119 -3.13460 -3.12809 0.00930 -0.00180 -3.13703 3.13221 -0.00301 -0.02572 3.11058 -3.13869 -0.00239 -3.09288 0.01870 0.00525 -3.11969 3.12603 0.00108 0.02208 -3.13622 -3.12869 -0.00381 -0.04019 3.12019 3.12086 -0.01496 -0.82938 -2.81029 1.32761 1.69164 -2.71410 -2.49109 -0.61365 -0.39266 1.48479 -1.16961 -0.22628 3.06986 2.02554 2.96888 -0.01817 0.02479 3.14074 3.11337 -0.05387 0.49832 3.00424 -2.79529 -0.28937 -0.85672 -2.42179 1.33288 -0.00200 2.07258 -2.07963 -0.00344 -2.07984 2.07297 -0.23956 1.83417 -2.31224 0.22782 -1.84777 2.29926 0.02620 2.10147 -2.05050 -0.02763 -2.10341 2.04795 -0.06916 -2.14394 2.00585 0.06723 2.14243 -2.00957 3.10815 -0.02636 -0.00929 3.13939 -3.11215 0.02551 0.00379 3.14145 0.00663 -3.13131 3.14104 0.00310 0.00434 3.13917 -3.13334 0.00149 0.00168 -3.13875 3.13959 -0.00084 -0.00713 3.13331 3.14125 -0.00150 1.68897 -1.35187 -2.46470 0.77765 -0.40035 2.84199 -3.04196 0.08788 0.00193 3.13178 3.03504 -0.09696 -0.00757 -3.13957 0.00969 3.13406 -3.12012 0.00425 0.00161 -3.13341 3.13356 -0.00146 -0.01563 3.11700 -3.13990 -0.00726 0.01006 -3.12259 -3.13811 0.01243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.002343 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.734097e-08 Grimme-D3(BJ) -0.7800818256 PCM SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 C103H92BCuO11P4Pd C1 1 C1 1 C1 1 0.0175521 0.0107090 0.0102170 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1584 1562 1567 1584 1584 MxSgAt= 213 MxSgA2= 213. 1 Closed 1 1 1 -6521.72315617954 -6521.72315617995 -0.000000000407 -6521.72315618 2 6.337826828032e+03 -8.157658775385e+04 3.555490487758e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 24830279680 LenX= 24821918751 LenY= 24817783629 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 213. Will process 214 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 46. 66324 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 24830279680 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 96. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 642 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 642 vectors produced by pass 0 Test12= 6.57D-13 1.00D-09 XBig12= 2.03D+03 1.45D+01. AX will form 96 AO Fock derivatives at one time. 642 vectors produced by pass 1 Test12= 6.57D-13 1.00D-09 XBig12= 3.14D+02 3.13D+00. 642 vectors produced by pass 2 Test12= 6.57D-13 1.00D-09 XBig12= 2.80D+00 1.81D-01. 639 vectors produced by pass 3 Test12= 6.57D-13 1.00D-09 XBig12= 1.80D-02 8.20D-03. 639 vectors produced by pass 4 Test12= 6.57D-13 1.00D-09 XBig12= 3.88D-05 2.57D-04. 519 vectors produced by pass 5 Test12= 6.57D-13 1.00D-09 XBig12= 4.91D-08 8.75D-06. 73 vectors produced by pass 6 Test12= 6.57D-13 1.00D-09 XBig12= 4.95D-11 3.00D-07. 3 vectors produced by pass 7 Test12= 6.57D-13 1.00D-09 XBig12= 5.49D-14 1.23D-08. 3 vectors produced by pass 8 Test12= 6.57D-13 1.00D-09 XBig12= 5.65D-15 2.01D-09. 3 vectors produced by pass 9 Test12= 6.57D-13 1.00D-09 XBig12= 1.16D-14 2.14D-09. 3 vectors produced by pass 10 Test12= 6.57D-13 1.00D-09 XBig12= 9.79D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 3808 with 642 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 1556.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.31661 2.31982 2.32070 2.32272 2.32441 2.32448 2.32523 2.32701 2.32785 2.32840 2.33011 2.33092 2.33175 2.33375 2.33627 2.33907 2.34143 2.34317 2.34406 2.34535 2.34768 2.34868 2.35062 2.35289 2.35395 2.35624 2.36024 2.36330 2.36520 2.36896 2.37097 2.38091 2.38160 2.38986 2.40061 2.40857 2.41257 2.41763 2.42431 2.42587 2.43587 2.44379 2.44554 2.44737 2.44865 2.45239 2.46023 2.46603 2.47880 2.47920 2.48727 2.49016 2.49200 2.49315 2.49924 2.50266 2.50811 2.51096 2.51604 2.51681 2.53293 2.54357 2.54504 2.54989 2.55331 2.55424 2.55847 2.55953 2.56299 2.57034 2.57386 2.58192 2.58369 2.59264 2.59398 2.59511 2.59769 2.59980 2.60077 2.60330 2.60565 2.60721 2.60936 2.60984 2.61255 2.61543 2.61860 2.62179 2.62483 2.62696 2.62864 2.63080 2.63523 2.63552 2.63995 2.64745 2.65013 2.65148 2.65245 2.65438 2.65886 2.65928 2.66215 2.66244 2.66329 2.66509 2.66719 2.66912 2.67351 2.67575 2.67630 2.67842 2.68114 2.68305 2.68353 2.68784 2.68939 2.69068 2.69187 2.69491 2.69693 2.69866 2.70243 2.70334 2.70446 2.70663 2.70976 2.71098 2.71359 2.71649 2.71695 2.71881 2.72345 2.72550 2.72759 2.72856 2.72999 2.73226 2.73513 2.73887 2.74010 2.74283 2.74561 2.74661 2.75105 2.75495 2.75673 2.75880 2.76000 2.76211 2.76426 2.76786 2.76952 2.77439 2.77476 2.77660 2.78043 2.78206 2.78340 2.78457 2.78682 2.78939 2.79041 2.79225 2.79385 2.79922 2.80026 2.80355 2.80626 2.80786 2.81092 2.81394 2.81743 2.81910 2.82132 2.82728 2.83037 2.83653 2.84221 2.84992 2.85181 2.86109 2.87003 2.87428 2.87800 2.88002 2.88830 2.89768 2.90073 2.90539 2.90745 2.91799 2.91885 2.92272 2.93085 2.93445 2.94141 2.95227 2.96626 2.97252 2.99144 2.99605 3.01972 3.02145 3.02731 3.03812 3.03833 3.04537 3.05104 3.05741 3.05894 3.06165 3.06567 3.06641 3.07158 3.07688 3.08191 3.08792 3.08967 3.10348 3.12044 3.12804 3.13034 3.19462 3.21506 3.22244 3.23975 3.27923 3.29115 3.38549 3.39760 3.40242 3.40346 3.40570 3.40615 3.40883 3.41226 3.42020 3.43602 3.43774 3.44070 3.48005 3.49728 12.36200 13.75587 1-A. Mulliken charges: 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 C H B O O C C Cu P P C C C C C C C C C C C C C C C C C C H C C H C H C H C H C H C H C H C C H C H C H C H C H H C H H C H C H H C H H H H H H C C H C H Pd P P C C C C C C C C C C C C C C C C C C H C C H C H C H C H C H C H C H C C H C H C H C H C H H C H H C H C H H C H H H H H H C H H O C H C C H H O O O O C H H C H H O O O O C H H C H H C C C C H C H C H H H H H C H H H C H H H C H H H C H H H C H H C C C C H C H C H H H -0.543376 0.131584 0.490948 -0.482693 -0.494631 0.295040 0.291286 -0.237651 0.522686 0.549861 -0.129353 -0.133246 -0.118351 -0.126448 -0.130396 -0.137015 -0.210090 -0.156426 -0.167103 -0.151197 -0.074165 -0.209313 -0.163326 -0.145024 -0.205038 -0.053272 -0.196054 -0.160152 0.240504 -0.136133 -0.136611 0.147985 -0.139254 0.165140 -0.142168 0.155201 0.319870 0.176374 -0.191568 0.168643 -0.135257 0.150794 -0.146593 0.155029 -0.191609 0.315053 0.232522 -0.134205 0.144306 -0.140169 0.166034 -0.155485 0.138002 -0.150573 0.134080 0.134963 0.311901 0.155498 0.145890 -0.146572 0.134832 0.308588 0.147791 0.155631 -0.156045 0.135317 0.140530 0.135226 0.137753 0.132112 0.157138 0.086267 -0.224197 0.110101 -0.306192 0.125969 -0.531886 0.677579 0.670415 -0.096128 -0.124632 -0.108156 -0.100541 -0.126970 -0.124430 -0.189606 -0.174074 -0.145978 -0.150187 -0.055949 -0.222932 -0.145240 -0.138827 -0.216039 -0.057233 -0.157959 -0.164872 0.176413 -0.126579 -0.130562 0.165001 -0.137937 0.202572 -0.146500 0.164250 0.325069 0.157317 -0.180342 0.183799 -0.129052 0.149840 -0.146108 0.167469 -0.185065 0.325609 0.205322 -0.132980 0.152306 -0.142955 0.151929 -0.137762 0.150190 -0.139721 0.153121 0.143840 0.321834 0.159686 0.142465 -0.138959 0.141490 0.319651 0.162184 0.164571 -0.135287 0.140871 0.151968 0.147568 0.144299 0.146617 0.111589 -0.183694 0.111463 0.148993 -0.571845 -0.182085 0.239871 -0.111067 -0.376579 0.240335 0.150786 -0.515183 -0.512871 -0.510104 -0.514667 0.192423 0.160565 0.163068 0.184729 0.161404 0.167721 -0.511396 -0.512906 -0.512823 -0.510444 0.189077 0.173835 0.167842 0.190588 0.171834 0.166315 0.179154 -0.193999 -0.194381 -0.147130 0.165522 -0.137518 0.135404 -0.140201 0.140964 0.134950 0.138066 0.190240 0.181207 -0.473981 0.142381 0.153449 0.162252 -0.482744 0.151936 0.143513 0.159618 -0.495414 0.140769 0.154734 0.180280 -0.480938 0.156226 0.143508 0.159721 -0.350328 0.132373 0.160016 0.161614 -0.202026 -0.191316 -0.130750 0.151514 -0.138955 0.122132 -0.153929 0.146406 0.121432 0.124156 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 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 30 31 33 35 37 39 41 43 45 46 48 50 52 54 57 60 62 65 72 73 75 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 99 100 102 104 106 108 110 112 114 115 117 119 121 123 126 129 131 134 141 144 145 147 148 151 152 153 154 155 158 161 162 163 164 165 168 171 172 173 174 176 178 184 188 192 196 200 203 204 205 206 208 210 C B O O C C Cu P P C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Pd P P C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O C C C O O O O C C O O O O C C C C C C C C C C C C C C C C C C C -0.254654 0.490948 -0.482693 -0.494631 0.295040 0.291286 -0.237651 0.522686 0.549861 -0.129353 -0.133246 -0.118351 -0.126448 -0.130396 -0.137015 0.030414 -0.008440 -0.001964 0.004004 -0.074165 -0.032939 0.005317 0.005771 -0.050009 -0.053272 0.036468 -0.015847 0.029901 0.001392 -0.005174 -0.007205 0.319870 -0.036070 0.010633 -0.011760 -0.043818 0.315053 0.021427 -0.004852 -0.014955 -0.015347 0.311901 -0.008818 0.308588 -0.023933 0.086267 -0.114096 0.000984 -0.531886 0.677579 0.670415 -0.096128 -0.124632 -0.108156 -0.100541 -0.126970 -0.124430 -0.013192 -0.009073 0.056594 0.014063 -0.055949 -0.065615 0.038559 0.011013 -0.048570 -0.057233 0.047363 -0.012567 0.025350 0.019627 0.015184 -0.002660 0.325069 -0.020656 0.013413 -0.004618 -0.022881 0.325609 0.031591 -0.002084 0.014206 0.007847 0.321834 0.005340 0.319651 0.011330 0.188350 -0.571845 0.057786 0.039718 0.053996 -0.515183 -0.512871 -0.510104 -0.514667 0.516056 0.513854 -0.511396 -0.512906 -0.512823 -0.510444 0.530753 0.528737 0.179154 -0.028477 -0.058977 -0.006166 -0.002568 -0.002135 -0.015898 -0.027678 -0.019630 -0.021484 -0.057939 0.161614 -0.050513 -0.069184 0.015657 -0.017524 -0.029772 -0.00005 1640.038 21.2081597 .886 -62.851 19.3211432 .498 2126.637 33.4402288 .899 -103.597 97.8852004 .116 -4.94546848e+00 -1.31201741e+00 -2.13915675e+00 1.64003758e+03 2.12079734e+01 1.59788621e+03 -6.28513455e+01 1.93213285e+01 1.43249788e+03 -3.7385 -0.0041 -0.0027 -0.0026 1.9240 4.1897 10.2360 16.1428 17.0659 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8367 15.9681 17.0202 20.4862 21.6791 21.7336 26.0323 26.7171 29.1027 30.3160 34.0508 35.0216 36.2009 38.1883 39.3667 40.7673 43.4533 45.8951 46.6343 49.0040 50.8376 51.5072 52.0186 52.6684 56.1206 56.4184 57.6684 59.5166 60.8342 63.1722 64.1541 66.0719 67.7915 68.9131 70.2704 72.0768 72.6024 76.0922 78.1977 78.9156 80.3730 82.2260 84.0414 86.2047 86.8773 92.3977 93.2781 95.3859 100.8562 102.3889 104.0180 108.0888 110.5461 113.0720 117.3344 117.8364 121.4118 124.5860 125.3356 128.0962 129.0357 130.9775 131.5537 133.5621 135.2903 138.8381 140.8622 145.1444 149.3050 167.2874 169.9071 172.8161 175.0124 178.0668 185.4955 187.6384 188.0539 190.4208 197.6641 204.7326 208.4283 210.8099 221.6787 223.5838 224.3394 227.4419 229.5546 233.0630 235.4048 239.6603 241.8855 245.6211 249.3301 252.0175 254.5898 255.7758 260.7663 261.5192 262.6330 266.9803 270.5444 275.1007 286.6208 292.7178 294.8464 300.1748 306.8590 309.2416 311.0120 315.1432 316.0969 325.1402 325.5490 329.3032 331.2669 335.6447 337.2375 340.2204 345.7948 349.6635 350.5131 353.1438 368.3991 373.7682 375.7821 384.9325 392.3586 399.8013 406.1588 409.4193 410.8881 414.7655 415.3205 415.5295 417.0407 418.5432 421.3077 421.7738 423.0027 423.9968 424.9571 426.1371 428.0782 430.3901 433.4796 434.1028 437.5534 438.3090 449.5582 450.0304 459.8768 460.4133 461.7311 463.7542 470.4519 473.0508 490.5551 493.1233 508.5859 509.6894 510.1238 514.0267 514.5559 514.9697 521.4325 522.3879 523.3822 524.1021 529.3081 530.0860 553.8942 555.5897 576.8938 579.7442 580.6831 586.5225 601.9940 604.8470 604.9726 621.1451 624.7053 628.4806 628.7648 629.9971 633.4681 634.2797 634.4362 634.5590 635.3359 636.1957 636.2596 636.5684 638.7007 639.4699 640.2523 645.5901 649.0847 651.3613 670.6764 687.5422 697.6606 699.3024 699.5908 702.0180 703.1110 704.3579 706.2155 708.0075 711.5000 711.9653 712.7453 713.3709 714.8196 715.2109 715.2854 716.0929 717.3862 717.7340 719.6575 723.2073 723.7359 724.2238 727.4595 734.9274 738.2113 755.9315 757.2240 759.1754 760.2786 761.9500 762.4417 763.2663 764.8692 765.5567 766.1059 766.9281 768.1427 769.3987 769.4490 770.5756 772.0533 800.7928 801.2381 814.2006 815.3363 819.8039 821.6267 828.2998 840.4779 850.7607 854.2169 855.8835 856.2419 862.5246 864.6805 866.1324 868.2473 868.5170 870.3576 871.9153 875.7417 876.0866 876.2176 883.7034 889.6550 900.3952 903.8377 911.3407 911.4868 916.8488 918.8085 925.3087 927.2883 932.2397 934.8738 935.6427 936.5523 937.1398 940.3723 940.7126 946.7076 946.9572 947.7721 949.8027 952.6003 953.7894 965.9233 971.3521 972.5090 972.8497 975.1330 976.1182 977.4913 977.8919 980.5531 983.3112 984.4392 986.2427 986.9262 989.4751 992.9137 993.4575 994.5810 995.1561 995.6194 996.6511 996.8984 997.9159 1001.7421 1003.9312 1005.0760 1005.9695 1012.4276 1012.5918 1019.3327 1020.6012 1021.7898 1022.0119 1022.2993 1022.5855 1022.9880 1023.9725 1024.4248 1024.5479 1024.9980 1027.0477 1029.3953 1036.0065 1036.9278 1039.2270 1044.9745 1054.9017 1055.1063 1055.5884 1056.7685 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