Gaussian 16 GINC-WATSON SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 4-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 75 75 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 636.4517000000004 0 1 AuxInfo=1/0/N:23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;11;12;13;14;15;16;17;18;19;20;21;22;3;4;5;6;7;8;9;10;1;2;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/rA:75nS0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.498,-2.225,-1.723;-6.908,1.737,-2.563;-1.757,-2.292,2.753;1.641,-1.703,2.794;1.609,-3.984,2.958;-4.409,-.844,1.661;-2.486,1.546,1.218;3.451,2.115,.696;-1.706,4.669,.132;-2.465,4.254,2.222;-.517,-2.894,.844;-2.942,-1.284,-.118;3.871,-2.067,-.619;4.815,-2.1,-1.72;4.847,1.41,-1.066;6.171,-.623,-3.005;-3.493,1.836,.286;-6.04,-.276,-1.292;-5.608,2.032,-1.551;4.715,3.66,-.469;-7.888,-.754,-2.717;3.255,5.75,-1.778;-1.224,-3.199,-.385;-2.474,-2.603,.303;-1.595,-2.571,1.588;.831,-2.968,.99;1.646,-3.056,-.086;1.152,-2.983,-1.528;3.144,-3.223,-.003;1.421,-2.875,2.392;-3.861,-.549,.611;3.793,-.736,-.266;5.281,-.831,-2.011;4.658,.048,-1.114;-4.185,.78,-.019;5.187,-3.325,-2.395;-5.312,.861,-.987;4.259,2.366,-.194;-1.406,2.438,.992;-6.964,.069,-2.161;-.891,2.208,-.425;-.349,2.073,2.031;4.278,4.823,.268;-1.916,3.858,1.201;3.045,5.447,-.369;-2.577,-.889,-.985;5.501,1.787,-1.753;6.514,.313,-3.219;6.506,-1.417,-3.551;5.387,3.787,-1.225;-7.921,-1.745,-2.479;-8.56,-.376,-3.384;2.697,5.126,-2.362;4.243,5.724,-2.031;2.922,6.7,-1.941;-1.303,-4.289,-.606;-3.306,-3.342,.379;1.898,-2.459,-2.169;1.077,-4.031,-1.902;3.475,-3.397,1.047;3.41,-4.133,-.591;3.164,-.331,.545;5.912,-3.351,-3.241;4.248,-3.814,-2.743;5.609,-3.993,-1.608;-.042,2.91,-.602;-1.693,2.299,-1.195;-.488,1.17,-.476;.616,1.909,1.499;-.647,1.204,2.662;-.22,2.952,2.705;5.1,5.567,.384;3.99,4.482,1.289;2.726,6.347,.207;2.221,4.7,-.307; g16 /usr/local/g16/l1.exe "/home/sgervasoni/Gau-512960.inp" -scrdir="/home/sgervasoni/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 1 2 2 3 4 5 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 22 23 23 24 24 26 26 27 27 28 28 29 29 31 32 32 33 35 36 36 36 39 39 39 41 41 41 42 42 42 43 43 43 45 45 23 28 19 40 25 30 30 31 17 39 38 44 44 23 25 26 24 31 46 14 29 32 33 36 34 38 47 33 48 49 35 37 40 37 38 43 50 40 51 52 45 53 54 55 24 56 25 57 27 30 28 29 58 59 60 61 35 34 62 34 37 63 64 65 41 42 44 66 67 68 69 70 71 45 72 73 74 75 1.8072 1.8262 1.6737 1.7167 1.2088 1.2584 1.2592 1.2206 1.4024 1.4189 1.228 1.3582 1.225 1.4503 1.3491 1.3579 1.4615 1.3843 1.0203 1.4507 1.4981 1.3792 1.3828 1.4473 1.3759 1.4213 1.0207 1.3503 1.0196 1.0202 1.2989 1.3841 1.3145 1.333 1.3993 1.4445 1.0194 1.3566 1.0197 1.0195 1.4564 1.0207 1.0202 1.0198 1.5463 1.115 1.5572 1.1154 1.3527 1.5239 1.526 1.5096 1.1144 1.1153 1.1146 1.1156 1.506 1.4429 1.1034 1.4019 1.4879 1.1145 1.1144 1.1152 1.5251 1.5264 1.5232 1.1158 1.1155 1.1147 1.1141 1.1145 1.1151 1.5217 1.1148 1.1143 1.1151 1.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 23 19 17 23 23 25 24 24 31 14 14 29 13 13 33 34 34 38 33 33 48 7 37 2 38 38 43 40 40 51 45 45 45 53 53 54 1 1 1 11 11 24 12 12 12 23 23 25 3 3 11 11 11 27 26 26 28 1 1 1 27 27 58 13 13 13 27 27 60 4 4 5 6 6 12 13 13 34 14 14 16 15 15 32 17 17 31 14 14 14 63 63 64 18 18 19 8 8 15 7 7 7 41 41 42 2 2 18 39 39 39 66 66 67 39 39 39 69 69 70 20 20 20 45 45 72 9 9 10 22 22 22 43 43 74 1 2 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 45 45 45 28 40 39 25 26 26 31 46 46 29 32 32 33 36 36 38 47 47 48 49 49 35 40 37 43 50 50 51 52 52 53 54 55 54 55 55 11 24 56 24 56 56 23 25 57 25 57 57 11 24 24 27 30 30 28 29 29 27 58 59 58 59 59 27 60 61 60 61 61 5 26 26 12 35 35 34 62 62 16 34 34 32 33 33 31 37 37 63 64 65 64 65 65 19 35 35 15 20 20 41 42 44 42 44 44 18 21 21 66 67 68 67 68 68 69 70 71 70 71 71 45 72 73 72 73 73 10 39 39 43 74 75 74 75 75 93.4516 93.1531 108.1017 97.3632 124.3045 138.3314 122.6887 118.6613 118.65 127.612 104.6554 127.7327 110.9856 122.7169 126.2975 129.0806 115.4779 115.4414 121.1742 119.3741 119.4517 111.7459 107.445 105.8709 123.0704 118.4092 118.5204 121.0632 119.4842 119.4526 110.3355 111.9777 107.5391 111.8366 107.4305 107.4776 108.5555 116.5147 114.1165 86.3291 114.0855 114.0612 118.5901 113.5726 112.2537 85.3407 112.2058 112.2371 133.9348 136.4158 89.4869 121.0732 118.6805 120.1668 123.608 124.1494 112.24 114.4082 110.3788 107.0655 110.4449 107.0797 107.0956 111.9371 111.3277 107.2772 111.3312 107.3295 107.3597 130.5833 114.7345 114.6822 128.5181 118.46 113.0215 109.8787 125.0712 125.05 121.2233 106.917 131.8597 126.849 125.5875 107.5634 120.3052 120.8021 118.8919 122.7517 107.4855 105.9696 107.5088 105.9956 106.044 120.77 119.8048 119.4253 125.4076 123.0848 111.5075 108.0721 105.5655 108.021 111.2553 112.4037 111.1845 112.7611 121.0458 126.1931 108.026 112.7213 107.7601 112.7202 107.6699 107.7171 108.0574 112.7474 107.6392 112.7796 107.7253 107.6581 111.205 111.5524 107.4148 111.5536 107.4357 107.4263 122.1596 113.3848 124.4556 111.9297 111.9036 107.4588 110.2753 107.5238 107.5097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 28 28 28 23 23 23 40 19 19 39 17 17 17 25 25 25 26 26 26 23 23 26 26 23 23 25 25 31 31 31 46 46 46 24 24 46 46 29 29 32 32 14 14 14 32 32 32 14 14 29 29 13 13 36 36 13 13 13 33 33 33 38 38 47 47 34 34 47 47 48 48 49 49 7 7 40 40 37 37 2 2 43 43 50 50 38 38 38 50 50 50 51 51 52 52 53 53 53 54 54 54 55 55 55 1 1 1 11 11 11 56 56 56 12 12 23 23 57 57 11 11 30 30 11 11 27 27 26 26 26 29 29 29 26 26 26 28 28 28 6 6 12 12 13 13 62 62 14 14 16 16 17 17 31 31 7 7 7 42 42 42 44 44 44 7 7 7 41 41 41 44 44 44 7 7 41 41 42 42 20 20 20 72 72 72 73 73 73 1 1 1 1 1 1 2 2 2 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 23 23 23 28 28 28 19 40 40 17 39 39 39 23 23 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 31 31 31 31 14 14 14 14 29 29 29 29 29 29 32 32 32 32 33 33 33 33 36 36 36 36 36 36 34 34 34 34 38 38 38 38 33 33 33 33 35 35 37 37 40 40 37 37 38 38 38 38 43 43 43 43 43 43 40 40 40 40 45 45 45 45 45 45 45 45 45 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 30 30 30 30 28 28 28 28 28 28 29 29 29 29 29 29 35 35 35 35 34 34 34 34 34 34 34 34 37 37 37 37 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 11 24 56 27 58 59 37 18 21 35 41 42 44 1 24 56 1 24 56 3 24 3 24 27 30 27 30 23 25 57 23 25 57 6 35 6 35 33 36 33 36 27 60 61 27 60 61 34 62 34 62 16 34 16 34 63 64 65 63 64 65 32 33 32 33 8 20 8 20 14 34 14 34 31 37 19 35 2 21 18 35 8 15 8 15 45 72 73 45 72 73 2 18 2 18 43 74 75 43 74 75 43 74 75 12 25 57 12 25 57 12 25 57 3 11 3 11 3 11 28 29 28 29 4 5 4 5 1 58 59 1 58 59 13 60 61 13 60 61 17 37 17 37 15 33 15 33 15 32 15 32 18 19 18 19 66 67 68 66 67 68 66 67 68 69 70 71 69 70 71 69 70 71 9 10 9 10 9 10 22 74 75 22 74 75 22 74 75 60.7205 155.9988 -67.7356 -46.9738 -172.268 71.4957 -0.009 0.0137 -179.9333 149.944 -60.8474 -179.9747 61.006 126.5187 9.7532 -105.0078 -53.194 -169.9595 75.2796 174.5566 -9.6646 -5.8004 169.9784 14.5151 -168.7216 -165.0562 11.707 -166.0459 -68.1799 60.4773 13.9997 111.8658 -119.4771 0.0109 179.7851 179.9652 -0.2606 -179.9942 0.0981 -0.0301 -179.9378 -121.0073 113.6663 -3.5197 59.0365 -66.2899 176.5242 -0.0065 -179.9247 179.9576 0.0394 -179.905 0.0548 -0.0014 179.9585 179.9884 54.6999 -58.3508 0.0954 -125.1931 121.7562 0.1292 -179.9815 -179.8556 0.0337 -0.0201 179.9727 179.9648 -0.0425 179.9917 0.0434 -0.0282 -179.9766 -0.0031 179.6659 0.0065 -179.9885 -0.0131 179.9306 0.0034 179.9984 -0.0154 179.9917 179.9867 -0.0063 -90.0046 144.7618 27.2877 89.9933 -35.2403 -152.7144 179.9476 0.0082 -0.015 -179.9544 110.317 -125.3154 -7.5152 -14.9468 109.4207 -132.779 -132.8001 -8.4325 109.3677 -2.959 -117.3234 130.5384 105.9673 -8.3971 -120.5353 -139.2482 106.3874 -5.7508 65.3768 -110.2136 -175.3957 9.0139 -63.2889 121.1207 4.3879 -176.2538 -172.3276 7.0307 -86.8587 93.1733 89.9347 -90.0333 19.4422 144.7017 -99.0192 -159.9841 -34.7246 81.5545 -117.9288 7.3957 124.6149 61.4938 -173.1817 -55.9625 89.4884 -90.1868 -90.3106 90.0141 179.9454 0.0398 -0.1364 179.958 -179.9639 -0.0568 -0.0101 179.897 -179.676 0.3289 -0.0024 -179.9975 179.983 54.7706 -63.951 -64.5622 170.2254 51.5038 60.8716 -64.3408 176.9376 127.6672 2.3368 -116.2485 10.6741 -114.6563 126.7583 -115.4365 119.2331 0.6478 -124.604 55.3615 -5.4627 174.5028 120.0097 -60.0247 -54.2899 -179.5604 63.5035 70.943 -54.3275 -171.2636 -171.5695 63.16 -53.7761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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 1 1 2 2 3 4 5 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 22 23 23 24 24 26 26 27 27 28 28 29 29 31 32 32 33 35 36 36 36 39 39 39 41 41 41 42 42 42 43 43 43 45 45 23 28 19 40 25 30 30 31 17 39 38 44 44 23 25 26 24 31 46 14 29 32 33 36 34 38 47 33 48 49 35 37 40 37 38 43 50 40 51 52 45 53 54 55 24 56 25 57 27 30 28 29 58 59 60 61 35 34 62 34 37 63 64 65 41 42 44 66 67 68 69 70 71 45 72 73 74 75 1.8339 1.8441 1.6952 1.7669 1.209 1.2594 1.2494 1.2274 1.3761 1.4602 1.229 1.2884 1.2349 1.4678 1.3898 1.4008 1.4393 1.3644 1.0136 1.3802 1.4862 1.3463 1.3542 1.4591 1.4037 1.3884 1.0127 1.3622 1.0124 1.0118 1.2911 1.3714 1.3166 1.3164 1.3781 1.4623 1.0109 1.3468 1.0103 1.0083 1.4934 1.1464 1.0237 1.0212 1.5604 1.0916 1.5576 1.0901 1.3531 1.5493 1.5147 1.5093 1.0943 1.0961 1.0893 1.0916 1.5212 1.3862 1.0772 1.4112 1.4854 1.0888 1.0906 1.0914 1.5298 1.5324 1.5607 1.0915 1.0918 1.0944 1.0887 1.0941 1.0938 1.5293 1.0921 1.0944 1.0908 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 19 17 23 23 25 24 24 31 14 14 29 13 13 33 34 34 38 33 33 48 7 37 2 38 38 43 40 40 51 45 45 45 53 53 54 1 1 1 11 11 24 12 12 12 23 23 25 3 3 11 11 11 27 26 26 28 1 1 1 27 27 58 13 13 13 27 27 60 4 4 5 6 6 12 13 13 34 14 14 16 15 15 32 17 17 31 14 14 14 63 63 64 18 18 19 8 8 15 7 7 7 41 41 42 2 2 18 39 39 39 66 66 67 39 39 39 69 69 70 20 20 20 45 45 72 9 9 10 22 22 22 43 43 74 1 2 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 45 45 45 28 40 39 25 26 26 31 46 46 29 32 32 33 36 36 38 47 47 48 49 49 35 40 37 43 50 50 51 52 52 53 54 55 54 55 55 11 24 56 24 56 56 23 25 57 25 57 57 11 24 24 27 30 30 28 29 29 27 58 59 58 59 59 27 60 61 60 61 61 5 26 26 12 35 35 34 62 62 16 34 34 32 33 33 31 37 37 63 64 65 64 65 65 19 35 35 15 20 20 41 42 44 42 44 44 18 21 21 66 67 68 67 68 68 69 70 71 70 71 71 45 72 73 72 73 73 10 39 39 43 74 75 74 75 75 94.1418 91.4947 114.4625 94.9291 127.6312 131.8162 121.5014 116.7198 115.4651 123.2035 108.4097 125.9968 108.4876 122.8722 128.049 122.025 116.404 117.4019 113.8287 117.5313 112.1469 113.1818 108.9478 107.0845 119.5563 118.1924 116.6232 117.4098 120.5361 116.8281 109.9068 109.0829 111.4049 110.4366 109.1387 106.8306 111.4217 117.6227 109.5732 88.462 112.8387 115.4285 117.4413 114.2717 109.2756 84.9911 114.4869 114.8082 133.3047 135.0462 91.4387 119.3736 115.3401 125.2612 124.8352 120.6782 114.4814 115.5647 104.2042 108.5033 109.8325 111.2378 106.9574 110.4052 107.8791 106.8638 111.5825 110.4031 109.5626 129.4333 115.7918 114.763 124.0518 120.1455 115.7997 109.0987 119.4297 131.0986 123.7056 107.907 128.2062 130.2479 123.6972 106.049 127.1111 116.3687 116.3807 107.8523 110.0943 111.1382 107.7689 109.4268 110.4604 121.0344 118.3345 120.6122 122.9972 122.8364 114.1508 110.4427 101.0998 110.0311 112.4359 111.6277 110.7318 111.4361 124.0284 124.4926 110.1114 110.8713 110.2749 108.2026 108.6154 108.7013 111.0637 110.2354 110.5044 107.9678 108.4346 108.5511 111.6645 107.4324 110.8403 110.6141 108.1221 108.1215 125.0145 115.6301 119.3548 112.1414 108.1522 107.24 110.8904 109.7781 108.5017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 28 23 23 23 40 19 19 39 17 17 17 25 25 25 26 26 26 23 23 26 26 23 23 25 25 31 31 31 46 46 46 24 24 46 46 29 29 32 32 14 14 14 32 32 32 14 14 29 29 13 13 36 36 13 13 13 33 33 33 38 38 47 47 34 34 47 47 48 48 49 49 7 7 40 40 37 37 2 2 43 43 50 50 38 38 38 50 50 50 51 51 52 52 53 53 53 54 54 54 55 55 55 1 1 1 11 11 11 56 56 56 12 12 23 23 57 57 11 11 30 30 11 11 27 27 26 26 26 29 29 29 26 26 26 28 28 28 6 6 12 12 13 13 62 62 14 14 16 16 17 17 31 31 7 7 7 42 42 42 44 44 44 7 7 7 41 41 41 44 44 44 7 7 41 41 42 42 20 20 20 72 72 72 73 73 1 1 1 1 1 1 2 2 2 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 23 23 23 28 28 28 19 40 40 17 39 39 39 23 23 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 31 31 31 31 14 14 14 14 29 29 29 29 29 29 32 32 32 32 33 33 33 33 36 36 36 36 36 36 34 34 34 34 38 38 38 38 33 33 33 33 35 35 37 37 40 40 37 37 38 38 38 38 43 43 43 43 43 43 40 40 40 40 45 45 45 45 45 45 45 45 45 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 30 30 30 30 28 28 28 28 28 28 29 29 29 29 29 29 35 35 35 35 34 34 34 34 34 34 34 34 37 37 37 37 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 45 45 45 45 45 45 45 45 11 24 56 27 58 59 37 18 21 35 41 42 44 1 24 56 1 24 56 3 24 3 24 27 30 27 30 23 25 57 23 25 57 6 35 6 35 33 36 33 36 27 60 61 27 60 61 34 62 34 62 16 34 16 34 63 64 65 63 64 65 32 33 32 33 8 20 8 20 14 34 14 34 31 37 19 35 2 21 18 35 8 15 8 15 45 72 73 45 72 73 2 18 2 18 43 74 75 43 74 75 43 74 75 12 25 57 12 25 57 12 25 57 3 11 3 11 3 11 28 29 28 29 4 5 4 5 1 58 59 1 58 59 13 60 61 13 60 61 17 37 17 37 15 33 15 33 15 32 15 32 18 19 18 19 66 67 68 66 67 68 66 67 68 69 70 71 69 70 71 69 70 71 9 10 9 10 9 10 22 74 75 22 74 75 22 74 52.314 152.2625 -73.2781 -47.9821 -168.5816 77.7172 0.3392 -0.0833 -177.7888 -178.0238 -52.921 -172.1429 70.7602 115.8471 -3.3424 -120.3926 -39.8675 -159.057 83.8928 -171.816 3.3482 -17.731 157.4332 6.5627 -171.7102 -140.0838 41.6434 161.7016 -101.0466 29.1413 -47.483 49.7688 179.9567 -14.9577 165.671 -166.114 14.5148 -164.2468 23.9275 -0.882 -172.7076 -146.8096 91.0236 -26.7141 52.8076 -69.3592 172.9031 1.9724 -171.7779 164.7506 -8.9997 -175.9925 -0.5304 -4.7149 170.7473 162.5459 45.2089 -77.5097 -7.5942 -124.9312 112.3501 33.2656 -147.7399 -123.1696 55.8249 7.6315 -170.9679 163.8447 -14.7547 -167.8227 17.6751 -33.799 151.6988 4.7399 -179.7354 0.5202 -177.9057 -0.1933 177.4995 -0.5711 177.819 9.6748 -171.7232 162.3555 -19.0426 -78.8801 159.6667 41.7389 128.0226 6.5695 -111.3583 -169.7002 12.8913 -16.0435 166.5481 160.6721 -76.7437 40.09 39.4583 162.0425 -81.1237 -78.2317 44.3525 161.1863 4.3091 -110.4904 134.4917 117.7818 2.9822 -112.0356 -127.5626 117.6379 2.62 53.9684 -121.0505 171.8691 -3.1497 -73.4313 111.5499 1.3582 -177.7721 179.4464 0.3162 -136.6395 44.4949 45.2039 -133.6618 26.3096 143.8056 -97.9777 -154.5123 -37.0164 81.2004 -103.7829 16.1784 138.2733 77.0016 -163.0372 -40.9423 138.6606 -36.8637 -41.9419 142.5339 176.8772 -2.2523 -10.3507 170.5197 -177.5127 1.6887 -2.3175 176.884 142.7265 -35.7063 -41.2564 140.3108 -177.3266 62.9613 -57.481 -65.2286 175.0593 54.617 59.9199 -59.7922 179.7655 -178.256 62.1211 -57.8704 63.9636 -55.6593 -175.6508 -61.6735 178.7036 58.7121 176.497 -3.754 -60.5147 119.2343 65.5748 -114.6761 -55.366 -176.3843 63.7348 64.2262 -56.7922 -176.6731 -177.5601 61.4215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 636.4517000000004 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Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 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 0 636.4517000000004 AuxInfo=1/0/N:23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;11;12;13;14;15;16;17;18;19;20;21;22;3;4;5;6;7;8;9;10;1;2;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/rA:75nS0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5464,-2.7319,-1.5147;-7.654,2.2138,-1.5471;-1.0356,-.8837,2.5897;2.8356,-1.6003,2.4367;1.3012,-2.8441,3.5522;-4.7859,-.9124,.9796;-2.0517,1.4369,-.3538;4.0172,1.7907,.963;-.4883,4.6411,.3916;-2.3278,3.6297,1.1686;-.2617,-2.6678,1.2053;-2.7654,-1.122,-.0773;3.884,-2.1102,-.6817;5.0364,-2.2163,-1.4339;4.7729,1.3449,-1.1646;6.5905,-.7104,-2.4604;-3.3221,1.7521,-.7786;-6.3047,.0382,-1.5038;-6.0851,2.2906,-.9096;4.4185,3.5321,-.4697;-8.4372,-.2664,-2.4606;1.906,5.018,-.2962;-1.1834,-3.1265,.1591;-2.2699,-2.1819,.7609;-1.1478,-1.7454,1.749;1.1379,-2.7262,1.1979;1.7793,-3.1321,.0778;1.0972,-3.5141,-1.2195;3.2835,-3.254,.053;1.8245,-2.3449,2.5335;-3.9419,-.4876,.1962;3.6512,-.806,-.4422;5.507,-.9699,-1.6766;4.625,-.048,-1.0737;-4.181,.8153,-.5517;5.497,-3.4782,-2.0033;-5.5759,1.0793,-.9883;4.3848,2.195,-.1378;-1.0666,2.4955,-.5557;-7.4881,.4845,-1.8696;-1.0759,2.9635,-2.0122;.2294,1.7673,-.1837;4.2104,4.5389,.5702;-1.3398,3.675,.4292;2.7282,4.7018,.9097;-2.073,-.565,-.5648;4.8183,1.7329,-2.0989;6.9301,.2405,-2.387;7.3438,-1.3859,-2.4555;4.973,3.8124,-1.2671;-8.3085,-1.2684,-2.4539;-9.3847,.0703,-2.534;.8034,4.7815,-.0898;2.2476,4.4666,-1.0882;1.9939,6.0005,-.56;-1.4018,-4.194,.2251;-3.1113,-2.6981,1.2235;1.7058,-3.1888,-2.0688;.9854,-4.6012,-1.3042;3.7014,-3.2618,1.0589;3.5831,-4.1616,-.4743;2.8688,-.5251,.2428;6.2201,-3.2479,-2.784;4.6632,-4.0064,-2.4672;5.9695,-4.1035,-1.2438;-.3056,3.7209,-2.168;-2.0416,3.4002,-2.2742;-.8783,2.1212,-2.6824;1.0866,2.4352,-.2507;.4011,.9285,-.8648;.1717,1.3801,.8376;4.6264,5.4795,.2028;4.7419,4.2669,1.4874;2.5817,5.4991,1.6395;2.3416,3.7728,1.3299; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 2 2 3 4 5 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 22 23 23 24 24 26 26 27 27 28 28 29 29 31 32 32 33 35 36 36 36 39 39 39 41 41 41 42 42 42 43 43 43 45 45 23 28 19 40 25 30 30 31 17 39 38 44 44 23 25 26 24 31 46 14 29 32 33 36 34 38 47 33 48 49 35 37 40 37 38 43 50 40 51 52 45 53 54 55 24 56 25 57 27 30 28 29 58 59 60 61 35 34 62 34 37 63 64 65 41 42 44 66 67 68 69 70 71 45 72 73 74 75 1.8339 1.8441 1.6952 1.7669 1.209 1.2594 1.2494 1.2274 1.3761 1.4602 1.229 1.2884 1.2349 1.4678 1.3898 1.4008 1.4393 1.3644 1.0136 1.3802 1.4862 1.3463 1.3542 1.4591 1.4037 1.3884 1.0127 1.3622 1.0124 1.0118 1.2911 1.3714 1.3166 1.3164 1.3781 1.4623 1.0109 1.3468 1.0103 1.0083 1.4934 1.1464 1.0237 1.0212 1.5604 1.0916 1.5576 1.0901 1.3531 1.5493 1.5147 1.5093 1.0943 1.0961 1.0893 1.0916 1.5212 1.3862 1.0772 1.4112 1.4854 1.0888 1.0906 1.0914 1.5298 1.5324 1.5607 1.0915 1.0918 1.0944 1.0887 1.0941 1.0938 1.5293 1.0921 1.0944 1.0908 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 19 17 23 23 25 24 24 31 14 14 29 13 13 33 34 34 38 33 33 48 7 37 2 38 38 43 40 40 51 45 45 45 53 53 54 1 1 1 11 11 24 12 12 12 23 23 25 3 3 11 11 11 27 26 26 28 1 1 1 27 27 58 13 13 13 27 27 60 4 4 5 6 6 12 13 13 34 14 14 16 15 15 32 17 17 31 14 14 14 63 63 64 18 18 19 8 8 15 7 7 7 41 41 42 2 2 18 39 39 39 66 66 67 39 39 39 69 69 70 20 20 20 45 45 72 9 9 10 22 22 22 43 43 74 1 2 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 45 45 45 28 40 39 25 26 26 31 46 46 29 32 32 33 36 36 38 47 47 48 49 49 35 40 37 43 50 50 51 52 52 53 54 55 54 55 55 11 24 56 24 56 56 23 25 57 25 57 57 11 24 24 27 30 30 28 29 29 27 58 59 58 59 59 27 60 61 60 61 61 5 26 26 12 35 35 34 62 62 16 34 34 32 33 33 31 37 37 63 64 65 64 65 65 19 35 35 15 20 20 41 42 44 42 44 44 18 21 21 66 67 68 67 68 68 69 70 71 70 71 71 45 72 73 72 73 73 10 39 39 43 74 75 74 75 75 94.1418 91.4947 114.4625 94.9291 127.6312 131.8162 121.5014 116.7198 115.4651 123.2035 108.4097 125.9968 108.4876 122.8722 128.049 122.025 116.404 117.4019 113.8287 117.5313 112.1469 113.1818 108.9478 107.0845 119.5563 118.1924 116.6232 117.4098 120.5361 116.8281 109.9068 109.0829 111.4049 110.4366 109.1387 106.8306 111.4217 117.6227 109.5732 88.462 112.8387 115.4285 117.4413 114.2717 109.2756 84.9911 114.4869 114.8082 133.3047 135.0462 91.4387 119.3736 115.3401 125.2612 124.8352 120.6782 114.4814 115.5647 104.2042 108.5033 109.8325 111.2378 106.9574 110.4052 107.8791 106.8638 111.5825 110.4031 109.5626 129.4333 115.7918 114.763 124.0518 120.1455 115.7997 109.0987 119.4297 131.0986 123.7056 107.907 128.2062 130.2479 123.6972 106.049 127.1111 116.3687 116.3807 107.8523 110.0943 111.1382 107.7689 109.4268 110.4604 121.0344 118.3345 120.6122 122.9972 122.8364 114.1508 110.4427 101.0998 110.0311 112.4359 111.6277 110.7318 111.4361 124.0284 124.4926 110.1114 110.8713 110.2749 108.2026 108.6154 108.7013 111.0637 110.2354 110.5044 107.9678 108.4346 108.5511 111.6645 107.4324 110.8403 110.6141 108.1221 108.1215 125.0145 115.6301 119.3548 112.1414 108.1522 107.24 110.8904 109.7781 108.5017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 28 28 28 23 23 23 40 19 19 39 17 17 17 25 25 25 26 26 26 23 23 26 26 23 23 25 25 31 31 31 46 46 46 24 24 46 46 29 29 32 32 14 14 14 32 32 32 14 14 29 29 13 13 36 36 13 13 13 33 33 33 38 38 47 47 34 34 47 47 48 48 49 49 7 7 40 40 37 37 2 2 43 43 50 50 38 38 38 50 50 50 51 51 52 52 53 53 53 54 54 54 55 55 55 1 1 1 11 11 11 56 56 56 12 12 23 23 57 57 11 11 30 30 11 11 27 27 26 26 26 29 29 29 26 26 26 28 28 28 6 6 12 12 13 13 62 62 14 14 16 16 17 17 31 31 7 7 7 42 42 42 44 44 44 7 7 7 41 41 41 44 44 44 7 7 41 41 42 42 20 20 20 72 72 72 73 73 73 1 1 1 1 1 1 2 2 2 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 23 23 23 28 28 28 19 40 40 17 39 39 39 23 23 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 31 31 31 31 14 14 14 14 29 29 29 29 29 29 32 32 32 32 33 33 33 33 36 36 36 36 36 36 34 34 34 34 38 38 38 38 33 33 33 33 35 35 37 37 40 40 37 37 38 38 38 38 43 43 43 43 43 43 40 40 40 40 45 45 45 45 45 45 45 45 45 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 30 30 30 30 28 28 28 28 28 28 29 29 29 29 29 29 35 35 35 35 34 34 34 34 34 34 34 34 37 37 37 37 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 11 24 56 27 58 59 37 18 21 35 41 42 44 1 24 56 1 24 56 3 24 3 24 27 30 27 30 23 25 57 23 25 57 6 35 6 35 33 36 33 36 27 60 61 27 60 61 34 62 34 62 16 34 16 34 63 64 65 63 64 65 32 33 32 33 8 20 8 20 14 34 14 34 31 37 19 35 2 21 18 35 8 15 8 15 45 72 73 45 72 73 2 18 2 18 43 74 75 43 74 75 43 74 75 12 25 57 12 25 57 12 25 57 3 11 3 11 3 11 28 29 28 29 4 5 4 5 1 58 59 1 58 59 13 60 61 13 60 61 17 37 17 37 15 33 15 33 15 32 15 32 18 19 18 19 66 67 68 66 67 68 66 67 68 69 70 71 69 70 71 69 70 71 9 10 9 10 9 10 22 74 75 22 74 75 22 74 75 52.314 152.2625 -73.2781 -47.9821 -168.5816 77.7172 0.3392 -0.0833 -177.7888 -178.0238 -52.921 -172.1429 70.7602 115.8471 -3.3424 -120.3926 -39.8675 -159.057 83.8928 -171.816 3.3482 -17.731 157.4332 6.5627 -171.7102 -140.0838 41.6434 161.7016 -101.0466 29.1413 -47.483 49.7688 179.9567 -14.9577 165.671 -166.114 14.5148 -164.2468 23.9275 -0.882 -172.7076 -146.8096 91.0236 -26.7141 52.8076 -69.3592 172.9031 1.9724 -171.7779 164.7506 -8.9997 -175.9925 -0.5304 -4.7149 170.7473 162.5459 45.2089 -77.5097 -7.5942 -124.9312 112.3501 33.2656 -147.7399 -123.1696 55.8249 7.6315 -170.9679 163.8447 -14.7547 -167.8227 17.6751 -33.799 151.6988 4.7399 -179.7354 0.5202 -177.9057 -0.1933 177.4995 -0.5711 177.819 9.6748 -171.7232 162.3555 -19.0426 -78.8801 159.6667 41.7389 128.0226 6.5695 -111.3583 -169.7002 12.8913 -16.0435 166.5481 160.6721 -76.7437 40.09 39.4583 162.0425 -81.1237 -78.2317 44.3525 161.1863 4.3091 -110.4904 134.4917 117.7818 2.9822 -112.0356 -127.5626 117.6379 2.62 53.9684 -121.0505 171.8691 -3.1497 -73.4313 111.5499 1.3582 -177.7721 179.4464 0.3162 -136.6395 44.4949 45.2039 -133.6618 26.3096 143.8056 -97.9777 -154.5123 -37.0164 81.2004 -103.7829 16.1784 138.2733 77.0016 -163.0372 -40.9423 138.6606 -36.8637 -41.9419 142.5339 176.8772 -2.2523 -10.3507 170.5197 -177.5127 1.6887 -2.3175 176.884 142.7265 -35.7063 -41.2564 140.3108 -177.3266 62.9613 -57.481 -65.2286 175.0593 54.617 59.9199 -59.7922 179.7655 -178.256 62.1211 -57.8704 63.9636 -55.6593 -175.6508 -61.6735 178.7036 58.7121 176.497 -3.754 -60.5147 119.2343 65.5748 -114.6761 -55.366 -176.3843 63.7348 64.2262 -56.7922 -176.6731 -177.5601 61.4215 -58.4593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00125 0.00130 0.00162 0.00230 0.00258 0.00287 0.00294 0.00320 0.00359 0.00373 0.00420 0.00501 0.00547 0.00577 0.00590 0.00636 0.00718 0.00769 0.00818 0.00879 0.00928 0.01032 0.01111 0.01215 0.01259 0.01368 0.01425 0.01522 0.01661 0.01745 0.01968 0.02229 0.02250 0.02410 0.02468 0.02552 0.03037 0.03106 0.03214 0.03362 0.03444 0.03469 0.03813 0.03839 0.04001 0.04217 0.04327 0.04342 0.04400 0.04469 0.04558 0.04579 0.04611 0.04634 0.04753 0.04810 0.04830 0.05121 0.05195 0.05374 0.05439 0.05522 0.05826 0.06103 0.06144 0.06158 0.06254 0.06380 0.06836 0.07134 0.07353 0.07475 0.07627 0.08458 0.08474 0.08714 0.09151 0.09461 0.09893 0.10431 0.10915 0.11207 0.11307 0.11778 0.11893 0.12030 0.12166 0.12369 0.12559 0.12586 0.12885 0.12967 0.13046 0.13097 0.13355 0.13521 0.13852 0.14160 0.14495 0.14716 0.14912 0.15103 0.15632 0.15766 0.16243 0.16535 0.16627 0.17021 0.17254 0.17600 0.17857 0.17924 0.18140 0.18379 0.18521 0.18666 0.19024 0.19402 0.19477 0.19669 0.20090 0.20396 0.20474 0.20773 0.20933 0.21250 0.21550 0.21624 0.21864 0.22559 0.22601 0.23354 0.23771 0.24018 0.24619 0.24972 0.25712 0.25903 0.26211 0.26814 0.27030 0.27409 0.27708 0.27835 0.28070 0.28573 0.29076 0.29697 0.30423 0.31115 0.31368 0.31922 0.32482 0.32819 0.33266 0.33524 0.33734 0.33894 0.33996 0.34182 0.34304 0.34312 0.34354 0.34406 0.34654 0.34756 0.34792 0.34860 0.35017 0.35158 0.35243 0.35408 0.35414 0.35636 0.35951 0.36146 0.36319 0.36924 0.37459 0.38045 0.38455 0.39201 0.39808 0.40199 0.41878 0.42535 0.43159 0.44172 0.44751 0.44954 0.45471 0.46026 0.46247 0.46496 0.46788 0.46849 0.47040 0.47380 0.47680 0.48223 0.49419 0.49637 0.51293 0.52850 0.52969 0.55635 0.59023 0.59251 0.60974 0.73990 0.76822 0.79377 0.80894 0.81331 0.85931 4.15539 4.77234 36.32869 Angle between quadratic step and forces= 81.29 degrees. 1 2 0.00001570 0.00000000 0.00000000 0.00000000 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 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 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 3.46553 3.48477 3.20354 3.33899 2.28471 2.37988 2.36103 2.31945 2.60040 2.75930 2.32238 2.43464 2.33356 2.77381 2.62633 2.64717 2.71985 2.57827 1.91544 2.60821 2.80853 2.54406 2.55908 2.75722 2.65255 2.62368 1.91364 2.57414 1.91322 1.91204 2.43975 2.59151 2.48810 2.48755 2.60419 2.76331 1.91028 2.54505 1.90913 1.90532 2.82213 2.16633 1.93455 1.92971 2.94872 2.06292 2.94349 2.05999 2.55707 2.92785 2.86229 2.85218 2.06799 2.07133 2.05846 2.06286 2.87463 2.61962 2.03560 2.66673 2.80692 2.05745 2.06089 2.06249 2.89097 2.89588 2.94929 2.06260 2.06316 2.06819 2.05737 2.06752 2.06692 2.88997 2.06380 2.06814 2.06128 2.06067 1.64308 1.59688 1.99775 1.65682 2.22758 2.30063 2.12060 2.03715 2.01525 2.15031 1.89211 2.19906 1.89347 2.14452 2.23488 2.12974 2.03163 2.04905 1.98669 2.05131 1.95733 1.97539 1.90150 1.86898 2.08665 2.06285 2.03546 2.04919 2.10375 2.03904 1.91824 1.90386 1.94438 1.92748 1.90483 1.86455 1.94468 2.05290 1.91241 1.54395 1.96941 2.01461 2.04974 1.99442 1.90722 1.48338 1.99817 2.00378 2.32661 2.35700 1.59591 2.08346 2.01306 2.18622 2.17879 2.10623 1.99808 2.01698 1.81871 1.89374 1.91694 1.94147 1.86676 1.92693 1.88284 1.86513 1.94748 1.92690 1.91223 2.25904 2.02095 2.00299 2.16511 2.09694 2.02109 1.90413 2.08444 2.28810 2.15907 1.88333 2.23762 2.27325 2.15892 1.85090 2.21851 2.03102 2.03123 1.88238 1.92151 1.93973 1.88092 1.90986 1.92790 2.11245 2.06533 2.10508 2.14671 2.14390 1.99231 1.92759 1.76453 1.92041 1.96238 1.94827 1.93263 1.94493 2.16470 2.17281 1.92181 1.93507 1.92466 1.88849 1.89570 1.89720 1.93843 1.92397 1.92867 1.88439 1.89254 1.89457 1.94891 1.87505 1.93453 1.93058 1.88709 1.88708 2.18192 2.01813 2.08313 1.95724 1.88761 1.87169 1.93540 1.91599 1.89371 0.91305 2.65748 -1.27894 -0.83744 -2.94230 1.35642 0.00592 -0.00145 -3.10300 -3.10710 -0.92365 -3.00446 1.23500 2.02191 -0.05834 -2.10125 -0.69582 -2.77607 1.46421 -2.99876 0.05844 -0.30946 2.74773 0.11454 -2.99691 -2.44492 0.72681 2.82223 -1.76360 0.50861 -0.82873 0.86863 3.14084 -0.26106 2.89151 -2.89924 0.25333 -2.86665 0.41761 -0.01539 -3.01432 -2.56231 1.58866 -0.46625 0.92167 -1.21055 3.01773 0.03443 -2.99809 2.87544 -0.15708 -3.07165 -0.00926 -0.08229 2.98010 2.83696 0.78904 -1.35280 -0.13254 -2.18046 1.96088 0.58059 -2.57855 -2.14971 0.97433 0.13319 -2.98395 2.85963 -0.25752 -2.92906 0.30849 -0.58990 2.64764 0.08273 -3.13697 0.00908 -3.10504 -0.00337 3.09795 -0.00997 3.10353 0.16886 -2.99714 2.83364 -0.33236 -1.37672 2.78671 0.72848 2.23442 0.11466 -1.94357 -2.96183 0.22500 -0.28001 2.90681 2.80426 -1.33943 0.69970 0.68868 2.82818 -1.41588 -1.36540 0.77410 2.81323 0.07521 -1.92842 2.34732 2.05568 0.05205 -1.95539 -2.22639 2.05317 0.04573 0.94193 -2.11273 2.99968 -0.05497 -1.28162 1.94691 0.02370 -3.10271 3.13193 0.00552 -2.38481 0.77658 0.78896 -2.33284 0.45919 2.50988 -1.71003 -2.69675 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1.04580 -1.04357 3.13750 -3.11115 1.08422 -1.01003 1.11638 -0.97144 -3.06568 -1.07640 3.11897 1.02472 3.08045 -0.06552 -1.05618 2.08103 1.14449 -2.00148 -0.96632 -3.07849 1.11238 1.12096 -0.99121 -3.08352 -3.09900 1.07201 -1.02030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000089 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.537801e-12 6-31G(d,p) (6D, 7F) 75 75 75 1.00e+00 60 T 0.0906644 0.0405051 0.0327515 1 -2949.72650252 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 228 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 227 vectors produced by pass 0 Test12= 1.15D-13 1.00D-09 XBig12= 4.36D+02 4.91D+00. AX will form 96 AO Fock derivatives at one time. 225 vectors produced by pass 1 Test12= 1.15D-13 1.00D-09 XBig12= 1.09D+02 1.56D+00. 225 vectors produced by pass 2 Test12= 1.15D-13 1.00D-09 XBig12= 1.09D+00 1.32D-01. 225 vectors produced by pass 3 Test12= 1.15D-13 1.00D-09 XBig12= 8.75D-03 1.24D-02. 225 vectors produced by pass 4 Test12= 1.15D-13 1.00D-09 XBig12= 2.28D-05 3.85D-04. 172 vectors produced by pass 5 Test12= 1.15D-13 1.00D-09 XBig12= 2.96D-08 1.26D-05. 57 vectors produced by pass 6 Test12= 1.15D-13 1.00D-09 XBig12= 3.58D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 1.15D-13 1.00D-09 XBig12= 3.89D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1359 with 228 vectors. Isotropic polarizability for W= 0.000000 508.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT66448.399S Thu Mar 5 03:47:26 2026 -19.12984 -19.10415 -19.09089 -19.07596 -19.07335 -14.45793 -14.45028 -14.41400 -14.41025 -14.38857 -14.38653 -14.38182 -14.37708 -14.37543 -14.37443 -14.35539 -14.33692 -10.33260 -10.31181 -10.30742 -10.30706 -10.30461 -10.27727 -10.27106 -10.27014 -10.26519 -10.25501 -10.25477 -10.25379 -10.25242 -10.25206 -10.25196 -10.24988 -10.24398 -10.24095 -10.23442 -10.23176 -10.21078 -10.18430 -10.17955 -7.99374 -7.95011 -5.95885 -5.95440 -5.94949 -5.91490 -5.91205 -5.90464 -1.10996 -1.10966 -1.06423 -1.06375 -1.05242 -1.02955 -1.01603 -1.01055 -0.99010 -0.97342 -0.97029 -0.95175 -0.94412 -0.94132 -0.93968 -0.92714 -0.92255 -0.89766 -0.89410 -0.86720 -0.85042 -0.82159 -0.80596 -0.79029 -0.76858 -0.75604 -0.75091 -0.73952 -0.71004 -0.69950 -0.69507 -0.68239 -0.66988 -0.64901 -0.64142 -0.62576 -0.62018 -0.61320 -0.60743 -0.60128 -0.60047 -0.57972 -0.57759 -0.57421 -0.56892 -0.56237 -0.55800 -0.55254 -0.54710 -0.53500 -0.53160 -0.52368 -0.50648 -0.50534 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0.19637 0.19995 0.20104 0.20792 0.21787 0.21949 0.22427 0.22808 0.23334 0.23527 0.24239 0.24397 0.25158 0.25555 0.25978 0.26099 0.26724 0.26844 0.27011 0.28216 0.28512 0.29686 0.30053 0.30788 0.31753 0.32859 0.33467 0.33931 0.35077 0.35470 0.35617 0.36296 0.37094 0.37169 0.37704 0.38045 0.38250 0.39080 0.39479 0.39634 0.41028 0.41603 0.42935 0.43554 0.44379 0.45301 0.46687 0.47106 0.47921 0.48199 0.48468 0.48705 0.49488 0.50045 0.50461 0.50876 0.51317 0.51628 0.51993 0.52393 0.52635 0.52893 0.53249 0.53497 0.53981 0.54093 0.54512 0.55027 0.55474 0.55695 0.56077 0.56581 0.57284 0.57532 0.57907 0.58537 0.59162 0.59426 0.59438 0.59774 0.60715 0.60838 0.61227 0.61844 0.62096 0.62593 0.62873 0.63187 0.63385 0.63699 0.64065 0.64225 0.64339 0.65213 0.65749 0.65921 0.66451 0.66684 0.67107 0.67613 0.68060 0.68573 0.68796 0.69188 0.69814 0.70002 0.70341 0.70647 0.71150 0.71565 0.71812 0.72119 0.72587 0.73069 0.73562 0.74355 0.74854 0.75257 0.76025 0.76238 0.77041 0.77573 0.77717 0.78195 0.78284 0.79191 0.79493 0.80052 0.80445 0.80856 0.80927 0.81306 0.81910 0.82137 0.82293 0.82679 0.83042 0.83249 0.83506 0.83750 0.83864 0.84343 0.84485 0.84783 0.84884 0.85462 0.86077 0.86146 0.86546 0.87104 0.87428 0.87653 0.87908 0.88127 0.88679 0.88965 0.89151 0.89629 0.89769 0.89908 0.90312 0.90963 0.91204 0.91685 0.92058 0.92312 0.92723 0.93155 0.93382 0.93930 0.94258 0.94974 0.95678 0.96045 0.96437 0.96842 0.97805 0.98072 0.98179 0.99003 0.99326 0.99913 1.00117 1.00776 1.00881 1.01241 1.02122 1.02407 1.03414 1.03595 1.04135 1.04579 1.04990 1.05398 1.05912 1.06847 1.07422 1.07703 1.08131 1.08359 1.08714 1.09127 1.10016 1.10595 1.11038 1.12368 1.13050 1.13678 1.14275 1.14804 1.15060 1.15377 1.16732 1.16975 1.17117 1.17559 1.19017 1.19556 1.19962 1.20293 1.21041 1.21585 1.23301 1.23517 1.24289 1.25057 1.25963 1.26188 1.27064 1.27665 1.28727 1.29115 1.30229 1.30550 1.31675 1.31855 1.33361 1.34502 1.34779 1.35113 1.37193 1.37548 1.38433 1.39032 1.39522 1.40619 1.41245 1.41835 1.42558 1.43276 1.44150 1.44521 1.45304 1.45746 1.46155 1.46965 1.47931 1.49874 1.50117 1.50748 1.51644 1.52442 1.52919 1.53176 1.54474 1.54622 1.55692 1.56305 1.56447 1.57294 1.57674 1.58879 1.59570 1.60454 1.61271 1.62686 1.63277 1.64167 1.65046 1.65543 1.65901 1.66098 1.67007 1.68039 1.68310 1.68590 1.69283 1.69823 1.70529 1.71150 1.71340 1.72323 1.72738 1.73556 1.74175 1.74559 1.75255 1.76244 1.76531 1.76719 1.77690 1.78222 1.78921 1.79126 1.79845 1.80436 1.80636 1.81000 1.81383 1.81814 1.82340 1.82423 1.82718 1.83363 1.83683 1.83817 1.84252 1.85230 1.85476 1.86017 1.86821 1.87179 1.87703 1.87976 1.88450 1.88713 1.88956 1.89841 1.90555 1.90970 1.91599 1.91693 1.92330 1.93199 1.93850 1.94168 1.94618 1.94883 1.95422 1.95514 1.95737 1.96631 1.96956 1.97580 1.97869 1.98223 1.98606 1.98980 1.99743 2.00618 2.00795 2.01385 2.01898 2.02224 2.02699 2.03840 2.04050 2.04177 2.04551 2.05461 2.05524 2.06046 2.06374 2.07444 2.07729 2.08280 2.08980 2.09836 2.10025 2.10278 2.10581 2.10634 2.11036 2.11713 2.11921 2.12387 2.13190 2.13342 2.13576 2.13845 2.14100 2.15209 2.15582 2.15964 2.16264 2.17219 2.17377 2.18287 2.18457 2.19203 2.20051 2.21183 2.21517 2.21749 2.22119 2.22639 2.23145 2.24238 2.24683 2.24799 2.25654 2.26456 2.27043 2.28040 2.28804 2.29224 2.29630 2.30062 2.31613 2.32013 2.32435 2.33000 2.33276 2.33707 2.34332 2.35365 2.35640 2.37033 2.37423 2.38040 2.38544 2.38635 2.39631 2.40390 2.40870 2.40977 2.41880 2.42449 2.43204 2.43861 2.45055 2.45769 2.46668 2.46789 2.48334 2.48599 2.49879 2.50151 2.50204 2.51044 2.51581 2.51949 2.52619 2.53124 2.53894 2.54227 2.54575 2.55359 2.55570 2.55972 2.56951 2.57847 2.58075 2.59161 2.59285 2.59833 2.60525 2.61247 2.61887 2.62298 2.62570 2.62824 2.63682 2.64583 2.64762 2.65190 2.66450 2.67092 2.68521 2.68771 2.69159 2.69333 2.69768 2.70834 2.71470 2.72450 2.72727 2.73122 2.73716 2.74650 2.75380 2.75615 2.76129 2.76291 2.77165 2.77400 2.78331 2.79092 2.80667 2.81937 2.82296 2.82573 2.82803 2.84710 2.85568 2.85869 2.86690 2.87343 2.87492 2.88050 2.89139 2.89781 2.90451 2.91167 2.91845 2.93150 2.93246 2.94400 2.94804 2.95038 2.95325 2.96977 2.97500 2.98866 2.99697 2.99906 3.00950 3.01548 3.01890 3.02956 3.03493 3.04322 3.07235 3.07734 3.08855 3.09663 3.10301 3.13195 3.14547 3.17135 3.20295 3.21087 3.21732 3.22791 3.23723 3.24926 3.25255 3.27715 3.27736 3.28025 3.28736 3.30850 3.31125 3.32515 3.33170 3.36629 3.36840 3.39722 3.41283 3.43623 3.43925 3.44258 3.44625 3.46068 3.46846 3.47172 3.48964 3.49828 3.50475 3.51796 3.54418 3.54758 3.55772 3.60652 3.62920 3.82902 3.86422 3.91583 3.93702 3.95591 3.96010 4.03407 4.04021 4.04277 4.05379 4.09169 4.10529 4.13176 4.13835 4.15805 4.17137 4.17772 4.17919 4.20101 4.23335 4.24361 4.28004 4.30800 4.32350 4.34969 4.36303 4.38188 4.39502 4.43698 4.44636 4.46812 4.47852 4.49342 4.50356 4.53380 4.55493 4.60634 4.62167 4.62980 4.65084 4.66704 4.70943 4.72943 4.80454 4.92500 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 S S O O O O O O O O N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.085621 0.347994 -0.501724 -0.624296 -0.622446 -0.543925 -0.434182 -0.565150 -0.652017 -0.581783 -0.489281 -0.510073 -0.285576 -0.333238 -0.696891 -0.664285 -0.148751 -0.487623 -0.565189 -0.587856 -0.620997 -0.608673 -0.077046 -0.065525 0.600777 0.237169 0.016508 -0.400374 -0.101278 0.489829 0.596883 0.254949 0.627005 0.122966 0.164333 -0.209584 0.399421 0.793340 0.202936 0.300734 -0.320330 -0.333421 -0.057889 0.568738 -0.090019 0.306330 0.308738 0.314497 0.315527 0.304122 0.315348 0.319358 0.425626 0.332384 0.341184 0.176944 0.173757 0.164241 0.174163 0.172109 0.154471 0.185766 0.169036 0.184405 0.183835 0.114034 0.128255 0.114582 0.101972 0.123712 0.130110 0.149033 0.151154 0.168358 0.167167 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S S O O O O O O O O N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C 0.085621 0.347994 -0.501724 -0.624296 -0.622446 -0.543925 -0.434182 -0.565150 -0.652017 -0.581783 -0.489281 -0.203743 -0.285576 -0.333238 -0.388153 -0.034260 -0.148751 -0.487623 -0.565189 -0.283733 0.013710 0.490522 0.099898 0.108231 0.600777 0.237169 0.016508 -0.061970 0.225302 0.489829 0.596883 0.440715 0.627005 0.122966 0.164333 0.327692 0.399421 0.793340 0.202936 0.300734 0.036541 0.022373 0.242298 0.568738 0.245506 -0.00000 605.606 4.582 503.611 -41.712 21.237 415.447 652.120 13.975 587.811 -67.597 21.774 509.094 -6.6024 -0.0019 -0.0017 -0.0016 2.3154 5.9769 14.4039 20.1818 21.6412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1610 20.0886 21.6165 24.5156 28.4827 35.4321 37.4643 44.4901 47.6611 53.2081 61.5940 63.3476 67.7024 69.9552 77.4637 78.7357 90.8499 100.0313 104.3081 113.8645 125.8489 129.6761 136.3341 146.3727 152.6177 159.1528 167.3693 169.7878 187.2431 191.1168 192.1921 200.2437 217.3825 233.4485 238.0341 246.1710 250.4064 256.5877 260.4280 263.1665 274.2325 277.0958 282.6320 287.4778 294.4762 298.7417 300.8081 313.5219 330.1524 334.4401 352.0099 363.0928 367.3673 377.0340 378.9705 383.0304 392.5119 406.2167 410.2517 418.1650 423.4389 452.6860 474.6051 476.7373 489.6069 502.9949 514.2467 531.2405 538.7964 542.8452 561.1980 572.0899 577.4250 590.3103 596.6462 612.2627 624.8395 629.6744 640.2578 655.6880 666.2051 675.3891 698.2574 707.4914 712.8002 723.3743 742.9125 752.1512 758.4532 760.5016 766.3575 772.0211 780.7321 788.3519 798.3298 806.8984 811.2872 824.8710 841.3242 851.5081 858.8118 877.2663 890.9492 905.0642 907.0057 920.7841 936.3386 943.0021 956.4976 959.8191 974.3252 999.3095 1021.4904 1024.6182 1026.5498 1030.9410 1040.1603 1051.0170 1071.8195 1077.7839 1108.5410 1125.0147 1132.8443 1138.6169 1146.1566 1150.2479 1170.4742 1182.2550 1184.1210 1193.5202 1203.4912 1212.6067 1220.3426 1224.0703 1225.0501 1234.7635 1248.4736 1264.2639 1273.1913 1282.3010 1295.1973 1297.0510 1307.8585 1315.1232 1316.8902 1336.6780 1343.0092 1358.6337 1364.4949 1367.3786 1376.7659 1389.2864 1395.4198 1401.5162 1402.2604 1413.8816 1420.9560 1462.1157 1465.2297 1466.6700 1480.7355 1486.6305 1489.6742 1490.7434 1495.3819 1503.5858 1504.8030 1506.3060 1512.1511 1515.7303 1523.1469 1526.1635 1533.5507 1547.1541 1565.8129 1573.8590 1603.0495 1619.4114 1635.0081 1648.6432 1652.9998 1677.0138 1680.8237 1682.6264 1698.8796 1724.4623 1746.1389 1760.5386 1785.4742 1844.0172 3052.2628 3061.0258 3063.9409 3076.2379 3085.4302 3102.3950 3107.2752 3111.0787 3115.8831 3129.4463 3136.6634 3138.7387 3150.5284 3157.2045 3166.1002 3168.9144 3174.4156 3178.2370 3188.3762 3317.1082 3452.6056 3533.1968 3572.2501 3575.3147 3594.4999 3598.7823 3626.3141 3672.4618 3724.2828 8.4127 7.0180 8.2175 5.6437 6.0753 6.8971 6.9555 7.0056 8.4667 7.7339 7.3805 7.2058 7.0342 7.0981 7.1361 8.9173 7.7123 4.4820 3.7611 7.2761 5.3012 7.3803 5.2036 2.5060 1.8884 2.6866 3.9248 3.5342 2.1094 2.0954 3.0599 5.1451 5.6255 1.6693 1.8685 3.0392 3.8591 3.8237 6.8406 4.6823 4.4997 6.1386 3.3572 4.3565 1.3126 5.6406 3.4237 6.0424 4.4988 3.7207 3.5965 1.8642 2.4320 2.9783 3.2938 5.7048 2.6902 1.4722 3.3104 1.5368 7.0013 4.7887 2.6820 1.7959 5.9172 3.3385 2.4492 4.6415 3.7198 2.1974 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