Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 20-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 70 70 (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 598.4203000000002 -1 1 AuxInfo=1/0/N:21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;12;13;14;15;16;17;18;19;20;3;4;5;6;7;8;9;10;11;1;2;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/rA:70nS0S0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.146,-2.613,1.591;-4.717,1.365,.786;-.049,-4.546,-1.225;-.21,-1.66,-2.527;2.242,-2.342,-1.034;-3.181,-.842,-3.279;-2.961,1.035,-1.991;4.37,-3.546,.935;1.677,.746,1.323;5.642,.232,-.03;7.154,2.371,-.076;-1.961,-2.006,-.987;.528,-2.859,.438;3.354,-.782,.944;3.754,1.523,.562;5.273,3.708,-.422;-6.498,3.453,1.136;-7.392,1.737,.159;-7.772,3.802,.908;-8.314,2.748,.31;-.435,-3.317,-.579;-1.899,-3.163,-.112;-.777,-2.201,-1.607;-2.996,-1.127,-1.004;-3.912,-1.094,-.006;-3.813,-1.952,1.253;1.801,-2.406,.112;2.582,-1.939,1.336;-5.132,-.205,.008;-3.041,-.17,-2.119;-.148,-5.714,-.423;3.451,-3.064,1.915;4.258,-2.607,3.124;2.834,.508,.967;3.301,2.904,.715;3.824,3.758,-.418;5.086,1.311,.145;-6.276,2.194,.677;5.939,2.53,-.124;5.993,4.902,-.83;6.167,4.958,-2.334;-5.597,4.372,1.785;-2.569,-3.968,-.436;.268,-2.89,1.421;-4.517,-2.789,1.177;-4.09,-1.366,2.136;1.871,-1.615,2.107;-5.954,-.694,.544;-5.49,-.026,-1.012;.226,-6.562,-1.003;-1.19,-5.91,-.155;.46,-5.615,.481;2.809,-3.906,2.198;4.274,-.944,.551;3.608,-2.197,3.903;4.814,-3.45,3.549;5.003,-1.853,2.85;3.68,3.262,1.681;2.208,2.959,.743;3.473,3.393,-1.39;3.487,4.792,-.288;4.867,-4.281,1.334;6.985,4.89,-.363;5.47,5.789,-.46;6.727,5.854,-2.62;5.197,4.986,-2.841;6.711,4.083,-2.703;-5.237,3.912,2.708;-6.126,5.3,2.017;-4.766,4.582,1.106; g16 /usr/local/g16/l1.exe "/home/sgervasoni/cefbuperazone_-1/geom/Gau-948898.inp" -scrdir="/home/sgervasoni/cefbuperazone_-1/geom/" 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 1 1 2 2 3 3 4 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 21 21 22 24 24 25 25 26 26 27 28 28 29 29 31 31 31 32 32 33 33 33 35 35 35 36 36 37 40 40 40 41 41 41 42 42 42 22 26 29 38 21 31 23 27 30 30 32 62 34 37 39 22 23 24 21 27 44 28 34 54 34 35 37 36 39 40 19 38 42 20 38 20 22 23 43 25 30 26 29 45 46 28 32 47 48 49 50 51 52 33 53 55 56 57 36 58 59 60 61 39 41 63 64 65 66 67 68 69 70 1.8066 1.8248 1.8007 1.7691 1.4411 1.4203 1.2085 1.2296 1.3479 1.2144 1.4273 0.9728 1.2337 1.2264 1.2263 1.4519 1.3507 1.358 1.4736 1.39 1.0173 1.4451 1.3911 1.0135 1.4285 1.4614 1.4118 1.4499 1.3857 1.4528 1.3405 1.3583 1.4414 1.3766 1.3125 1.3275 1.5444 1.5554 1.0963 1.355 1.4701 1.5268 1.5096 1.0963 1.0954 1.5252 1.5349 1.0977 1.0964 1.0957 1.0933 1.0936 1.0939 1.5237 1.096 1.0943 1.0956 1.0948 1.5121 1.0977 1.0947 1.096 1.0953 1.5119 1.5151 1.0965 1.0942 1.0946 1.0949 1.0944 1.0923 1.0931 1.0935 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 22 29 21 32 22 22 23 21 21 27 28 28 34 34 34 35 36 36 39 19 19 38 20 17 18 3 3 3 13 13 22 1 1 1 12 12 21 4 4 12 12 12 25 24 24 26 1 1 1 25 25 45 5 5 13 14 14 14 27 27 32 2 2 2 25 25 48 6 6 7 3 3 3 50 50 51 8 8 8 28 28 33 32 32 32 55 55 56 9 9 14 15 15 15 36 36 58 16 16 16 35 35 60 10 10 15 2 2 17 11 11 16 16 16 16 41 41 63 40 40 40 65 65 66 17 17 17 68 68 69 1 2 3 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 26 38 31 62 23 24 24 27 44 44 34 54 54 35 37 37 39 40 40 38 42 42 38 20 19 13 22 23 22 23 23 12 21 43 21 43 43 12 21 21 25 30 30 26 29 29 25 45 46 45 46 46 13 28 28 27 32 47 32 47 47 25 48 49 48 49 49 7 24 24 50 51 52 51 52 52 28 33 53 33 53 53 55 56 57 56 57 57 14 15 15 36 58 59 58 59 59 35 60 61 60 61 61 15 39 39 17 18 18 16 37 37 41 63 64 63 64 64 65 66 67 66 67 67 68 69 70 69 70 70 93.4726 100.3031 115.4382 107.6055 97.132 123.7716 139.0964 122.5438 119.3672 118.0761 122.5674 117.527 119.6035 116.2389 125.7808 117.7287 120.6023 117.888 121.3931 109.8266 120.3105 129.8628 105.6933 104.948 111.0427 113.5406 118.327 111.9952 112.3221 112.1378 85.404 108.642 116.4243 114.7451 86.4286 112.3909 114.6294 134.1135 136.1508 89.596 121.4499 117.0132 121.4712 123.3543 124.5746 112.0673 114.5525 108.8381 105.9908 109.2829 110.3468 107.5735 124.335 123.2552 112.3673 107.5183 112.7486 107.4717 111.6053 108.8066 108.5475 109.3421 110.514 109.5767 110.3515 110.5862 106.4389 126.3165 109.3518 124.3317 108.327 110.6205 110.6996 108.4768 108.5694 110.0762 110.6727 107.7615 107.1578 112.2916 109.1986 109.6193 111.2612 110.2295 111.6154 108.2749 108.925 106.3592 122.2929 123.2795 114.4234 110.367 107.0553 111.0775 110.8405 109.64 107.8077 109.1628 107.8263 109.9004 111.4478 109.7441 108.7309 127.0151 115.3531 117.6317 123.8866 127.6239 108.4894 126.5023 116.5821 116.9058 111.4748 108.6491 109.5365 108.6203 111.1382 107.2948 110.388 111.0317 111.2379 108.1389 108.1828 107.74 108.5413 109.5324 108.5361 109.7355 110.8006 109.6657 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 26 26 26 22 22 22 38 38 38 29 29 31 31 31 21 21 21 62 62 62 23 23 23 24 24 24 22 22 24 24 22 22 23 23 27 27 27 44 44 44 21 21 44 44 34 34 34 54 54 54 28 28 54 54 35 35 37 37 34 34 34 37 37 37 34 34 35 35 39 39 39 40 40 40 36 36 40 40 36 36 36 39 39 39 38 42 19 19 42 42 19 19 19 38 38 38 38 20 20 17 3 3 3 13 13 13 23 23 23 3 3 13 13 22 22 12 12 30 30 12 12 25 25 24 24 24 29 29 29 24 24 24 26 26 26 5 5 5 13 13 13 14 14 14 27 27 27 47 47 47 8 8 8 28 28 28 53 53 53 15 15 15 58 58 58 59 59 59 10 10 15 15 16 16 16 63 63 63 64 64 64 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 37 37 37 37 40 40 40 40 40 40 40 40 40 22 22 22 26 26 26 29 29 29 38 38 21 21 21 31 31 31 32 32 32 22 22 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 21 21 27 27 27 27 28 28 28 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 37 37 37 37 36 36 36 36 36 36 39 39 39 39 40 40 40 40 40 40 19 19 38 38 38 38 42 42 42 42 42 42 20 38 38 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 30 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 41 41 41 41 41 41 41 41 41 12 21 43 25 45 46 25 48 49 17 18 13 22 23 50 51 52 28 33 53 1 21 43 1 21 43 4 21 4 21 25 30 25 30 3 22 23 3 22 23 5 28 5 28 27 32 47 27 32 47 9 15 9 15 9 14 9 14 36 58 59 36 58 59 10 39 10 39 35 60 61 35 60 61 11 37 11 37 41 63 64 41 63 64 20 20 2 18 2 18 68 69 70 68 69 70 19 2 17 18 1 12 43 1 12 43 1 12 43 4 12 4 12 4 12 26 29 26 29 6 7 6 7 1 45 46 1 45 46 2 48 49 2 48 49 14 32 47 14 32 47 8 33 53 8 33 53 8 33 53 55 56 57 55 56 57 55 56 57 16 60 61 16 60 61 16 60 61 11 16 11 16 65 66 67 65 66 67 65 66 67 60.9927 156.3998 -65.7447 -46.7095 75.9378 -168.6183 -179.9571 -58.2972 58.6876 -179.8777 -0.0299 71.6879 -63.1813 -160.0483 -176.6983 64.5282 -57.7656 -177.437 59.4302 -58.4676 126.3169 9.6044 -105.6028 -53.6229 -170.3355 74.4574 174.4115 -9.5173 -5.6649 170.4063 14.8023 -168.1039 -165.1066 11.9872 68.1714 -154.2354 -60.0191 -110.4974 27.0959 121.3122 0.0707 177.7617 178.7557 -3.5532 85.9876 -150.5738 -30.9973 -87.6674 35.7712 155.3476 -0.0926 179.1786 173.4354 -7.2933 5.963 -173.3002 -179.9585 0.7784 -144.2677 95.0125 -22.4436 41.1579 -79.562 162.982 5.5803 -174.5519 179.5796 -0.5526 37.8325 -83.3908 158.24 -146.0403 92.7364 -25.6327 -178.8207 2.3633 5.1895 -173.6265 -86.1661 154.1708 37.2549 89.9288 -29.7342 -146.6502 -0.0193 -179.917 179.9059 0.033 -0.2093 179.9178 119.7477 -0.0472 -119.7543 -60.1269 -179.9218 60.3712 0.0204 -179.8983 -0.0315 -0.0005 130.0916 -120.8443 -7.812 -5.2908 103.7733 -143.1945 -117.3566 -8.2925 104.7398 -56.4237 127.6482 72.5793 -103.3488 -175.17 8.9019 4.5262 -176.2386 -172.438 6.7972 62.8724 -117.0502 -120.0344 60.0429 18.9953 -103.411 138.4961 -160.3252 77.2685 -40.8244 -89.6829 148.5592 31.0593 89.6277 -32.1302 -149.6301 35.2589 -88.8762 151.3685 -142.4611 93.4038 -26.3515 -62.654 57.815 179.6187 58.4857 178.9547 -59.2416 178.3937 -61.1374 60.6664 178.3195 -61.5489 56.414 56.1815 176.3131 -65.724 -65.3821 54.7496 172.7124 -58.9381 60.0564 -179.4415 59.4913 178.4858 -61.0121 178.3922 -62.6133 57.8889 -22.0045 156.9313 158.1123 -22.9519 -178.9557 61.1279 -58.8497 -59.2757 -179.192 60.8304 58.5388 -61.3775 178.6449 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 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1.91147 2.73020 2.54914 1.92161 2.72250 2.79013 2.60016 2.76749 2.55761 2.77524 2.56424 2.55681 2.75175 2.56916 2.51440 2.44036 2.97816 2.96249 2.06417 2.55859 2.91734 2.86105 2.83886 2.07166 2.06807 2.93414 2.91497 2.06750 2.06121 2.05290 2.06086 2.07301 2.06771 2.88463 2.07597 2.06806 2.06894 2.06488 2.86226 2.07000 2.05537 2.07343 2.06434 2.94079 2.89244 2.06078 2.06852 2.06775 2.06768 2.06695 2.06379 2.05711 2.06336 1.65785 1.75755 2.01428 1.88860 1.67918 2.21489 2.35175 2.16319 2.04888 2.06473 2.10579 2.07902 2.05724 2.02089 2.18706 2.07332 2.09858 2.08429 2.09030 1.88834 2.12446 2.27038 1.84812 1.85896 1.94322 1.98906 1.99814 1.93931 1.99169 2.01207 1.47766 1.94976 2.10260 1.91283 1.53593 1.96811 1.96771 2.33174 2.35997 1.58992 2.08294 2.03267 2.16545 2.19024 2.10778 1.98500 2.03775 1.88610 1.83132 1.92531 1.91327 1.86037 2.16233 2.13384 1.98672 1.92045 1.91413 1.89635 1.93939 1.89332 1.89946 1.96700 1.85540 1.79565 1.95410 1.95835 1.92469 2.24629 2.01125 2.02504 1.84627 1.94426 1.94583 1.90404 1.91273 1.90938 1.83729 1.95544 1.91667 1.97322 1.88069 1.89842 1.93152 1.91971 1.93801 1.88068 1.89743 1.89513 2.17284 2.08170 2.02830 1.92547 1.91212 1.87213 1.92977 1.93116 1.89197 1.92005 1.93862 1.88924 1.93263 1.89968 1.88231 2.17971 2.04481 2.05866 2.14399 2.25293 1.88612 2.18120 2.05348 2.04829 1.97285 1.86438 1.87585 1.92920 1.93067 1.88744 1.91478 1.94860 1.93284 1.88295 1.89023 1.89280 1.92472 1.87627 1.91575 1.91541 1.91472 1.91665 0.89604 2.65877 -1.29825 -0.74086 1.44054 -2.86274 -1.81994 0.32696 2.35036 -2.96060 0.20187 0.97238 -1.36507 -3.00222 3.04266 0.97593 -1.16251 3.09694 0.94558 -1.16609 2.10863 -0.02343 -2.01104 -0.77630 -2.90836 1.38721 -3.06297 0.02355 -0.21123 2.87529 0.21697 -2.85752 -2.56136 0.64733 0.93930 -3.00342 -1.33372 -2.32575 0.01471 1.68441 0.03703 -3.07918 -2.98006 0.18692 1.41897 -2.72579 -0.65152 -1.41204 0.72639 2.80065 0.16139 -3.00847 2.99617 -0.17369 0.06317 -3.05172 3.13721 0.02232 -2.53408 1.62075 -0.42941 0.67041 -1.45795 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000053 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.618809e-12 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 1 1 2 2 3 3 4 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 21 21 22 24 24 25 25 26 26 27 28 28 29 29 31 31 31 32 32 33 33 33 35 35 35 36 36 37 40 40 40 41 41 41 42 42 42 22 26 29 38 21 31 23 27 30 30 32 62 34 37 39 22 23 24 21 27 44 28 34 54 34 35 37 36 39 40 19 38 42 20 38 20 22 23 43 25 30 26 29 45 46 28 32 47 48 49 50 51 52 33 53 55 56 57 36 58 59 60 61 39 41 63 64 65 66 67 68 69 70 1.8358 1.843 1.872 1.7571 1.3901 1.4346 1.2093 1.2211 1.2509 1.2614 1.4314 0.9672 1.2277 1.2271 1.2281 1.4598 1.3834 1.4033 1.446 1.3709 1.0115 1.4448 1.3489 1.0169 1.4407 1.4765 1.3759 1.4645 1.3534 1.4686 1.3569 1.353 1.4562 1.3595 1.3306 1.2914 1.576 1.5677 1.0923 1.3539 1.5438 1.514 1.5023 1.0963 1.0944 1.5527 1.5425 1.0941 1.0907 1.0863 1.0906 1.097 1.0942 1.5265 1.0986 1.0944 1.0948 1.0927 1.5146 1.0954 1.0877 1.0972 1.0924 1.5562 1.5306 1.0905 1.0946 1.0942 1.0942 1.0938 1.0921 1.0886 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 29 21 32 22 22 23 21 21 27 28 28 34 34 34 35 36 36 39 19 19 38 20 17 18 3 3 3 13 13 22 1 1 1 12 12 21 4 4 12 12 12 25 24 24 26 1 1 1 25 25 45 5 5 13 14 14 14 27 27 32 2 2 2 25 25 48 6 6 7 3 3 3 50 50 51 8 8 8 28 28 33 32 32 32 55 55 56 9 9 14 15 15 15 36 36 58 16 16 16 35 35 60 10 10 15 2 2 17 11 11 16 16 16 16 41 41 63 40 40 40 65 65 66 17 17 17 68 68 69 1 2 3 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 26 38 31 62 23 24 24 27 44 44 34 54 54 35 37 37 39 40 40 38 42 42 38 20 19 13 22 23 22 23 23 12 21 43 21 43 43 12 21 21 25 30 30 26 29 29 25 45 46 45 46 46 13 28 28 27 32 47 32 47 47 25 48 49 48 49 49 7 24 24 50 51 52 51 52 52 28 33 53 33 53 53 55 56 57 56 57 57 14 15 15 36 58 59 58 59 59 35 60 61 60 61 61 15 39 39 17 18 18 16 37 37 41 63 64 63 64 64 65 66 67 66 67 67 68 69 70 69 70 70 94.9877 100.7004 115.4095 108.209 96.2098 126.9038 134.7455 123.9416 117.3924 118.3005 120.6531 119.119 117.8712 115.7886 125.3096 118.7922 120.2399 119.4212 119.7653 108.1937 121.7229 130.0833 105.8894 106.5108 111.3382 113.9647 114.4849 111.1141 114.1153 115.283 84.6635 111.7133 120.4702 109.5968 88.0024 112.7642 112.7417 133.5986 135.2163 91.0958 119.3438 116.4634 124.0713 125.4915 120.7671 113.7323 116.7546 108.0658 104.9269 110.3124 109.6222 106.5912 123.8925 122.2601 113.8308 110.0335 109.6718 108.6527 111.1191 108.479 108.831 112.701 106.3065 102.8831 111.9615 112.2053 110.2767 128.7032 115.236 116.0263 105.7832 111.398 111.4879 109.0932 109.5914 109.3995 105.2691 112.0384 109.8172 113.0573 107.7555 108.7712 110.668 109.9915 111.0397 107.755 108.7149 108.5828 124.4948 119.2725 116.2133 110.3215 109.5564 107.2652 110.5678 110.6474 108.4018 110.0106 111.0746 108.2458 110.7316 108.8434 107.8486 124.8883 117.159 117.9526 122.8414 129.0833 108.0667 124.9734 117.6555 117.3584 113.036 106.8209 107.4781 110.5348 110.6191 108.1424 109.7088 111.6463 110.7435 107.8851 108.3024 108.4495 110.2783 107.5023 109.7645 109.7449 109.7052 109.8159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 22 22 22 38 38 38 29 29 31 31 31 21 21 21 62 62 62 23 23 23 24 24 24 22 22 24 24 22 22 23 23 27 27 27 44 44 44 21 21 44 44 34 34 34 54 54 54 28 28 54 54 35 35 37 37 34 34 34 37 37 37 34 34 35 35 39 39 39 40 40 40 36 36 40 40 36 36 36 39 39 39 38 42 19 19 42 42 19 19 19 38 38 38 38 20 20 17 3 3 3 13 13 13 23 23 23 3 3 13 13 22 22 12 12 30 30 12 12 25 25 24 24 24 29 29 29 24 24 24 26 26 26 5 5 5 13 13 13 14 14 14 27 27 27 47 47 47 8 8 8 28 28 28 53 53 53 15 15 15 58 58 58 59 59 59 10 10 15 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64.2482 -172.5889 -54.2 -175.6386 -52.4757 65.9132 -17.9314 160.8374 161.943 -19.2882 179.8071 60.2601 -60.6965 -60.5186 179.9344 58.9778 59.2304 -60.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 598.4203000000002 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AuxInfo=1/0/N:21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;12;13;14;15;16;17;18;19;20;3;4;5;6;7;8;9;10;11;1;2;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/rA:70nS0S0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6702,-2.3474,1.2176;-6.294,.9863,.1176;.052,-3.1209,-1.6965;-.8965,-.1617,-2.4523;2.0032,-.9948,-1.0111;-3.681,-.5781,-3.7735;-4.9519,.8244,-2.5297;3.2355,-2.8796,1.4697;2.4246,1.953,.9612;5.9389,-.1735,.5121;8.2118,1.2661,.2066;-2.5408,-1.5195,-1.3866;.1977,-1.7005,.2055;3.3784,-.1089,1.1655;4.671,1.7558,.4841;6.9903,3.0445,-.562;-7.5232,1.6769,2.4646;-7.1732,-.463,2.3384;-7.9879,1.1208,3.6118;-7.7756,-.1494,3.5162;-.5996,-2.1881,-.8978;-2.0732,-2.5828,-.5023;-1.286,-1.0801,-1.7689;-3.8364,-.9838,-1.4484;-4.7229,-1.2766,-.4679;-4.4392,-2.1362,.7457;1.4485,-1.1572,.0646;2.1287,-.7908,1.4115;-6.1334,-.7633,-.5288;-4.1797,-.1572,-2.7062;.5603,-4.2725,-1.0083;2.3834,-2.0496,2.2659;2.9998,-1.734,3.6263;3.3978,1.2091,.8787;4.7087,3.2185,.2871;5.6536,3.573,-.8424;5.839,1.0396,.3569;-7.0227,.6882,1.6884;7.136,1.8183,-.0079;8.1697,3.765,-1.0586;8.3989,3.5758,-2.5601;-7.6018,3.1106,2.2221;-2.3525,-3.5784,-.854;-.2399,-1.6667,1.1168;-4.8781,-3.1326,.6173;-4.9155,-1.6961,1.6272;1.4655,-.1179,1.9631;-6.8154,-1.373,.0652;-6.4958,-.6787,-1.5494;.9417,-4.9373,-1.7842;-.2319,-4.788,-.4516;1.3707,-4.0049,-.3235;1.4177,-2.5491,2.4227;4.205,-.6566,.9403;2.3326,-1.0962,4.2141;3.1585,-2.6596,4.1891;3.9607,-1.2262,3.5133;5.0207,3.7059,1.2171;3.6957,3.5392,.0545;5.2731,3.1959,-1.7999;5.7242,4.6607,-.9151;3.4563,-3.668,1.9845;9.0258,3.3976,-.4917;8.0323,4.8245,-.8201;9.2856,4.1363,-2.8715;7.5493,3.9378,-3.1468;8.5589,2.5202,-2.7975;-6.6001,3.5446,2.1908;-8.1677,3.5506,3.0413;-8.1138,3.2975,1.2761; 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 0 598.4203000000002 AuxInfo=1/0/N:21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;12;13;14;15;16;17;18;19;20;3;4;5;6;7;8;9;10;11;1;2;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/rA:70nS0S0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6702,-2.3474,1.2176;-6.294,.9863,.1176;.052,-3.1209,-1.6965;-.8965,-.1617,-2.4523;2.0032,-.9948,-1.0111;-3.681,-.5781,-3.7735;-4.9519,.8244,-2.5297;3.2355,-2.8796,1.4697;2.4246,1.953,.9612;5.9389,-.1735,.5121;8.2118,1.2661,.2066;-2.5408,-1.5195,-1.3866;.1977,-1.7005,.2055;3.3784,-.1089,1.1655;4.671,1.7558,.4841;6.9903,3.0445,-.562;-7.5232,1.6769,2.4646;-7.1732,-.463,2.3384;-7.9879,1.1208,3.6118;-7.7756,-.1494,3.5162;-.5996,-2.1881,-.8978;-2.0732,-2.5828,-.5023;-1.286,-1.0801,-1.7689;-3.8364,-.9838,-1.4484;-4.7229,-1.2766,-.4679;-4.4392,-2.1362,.7457;1.4485,-1.1572,.0646;2.1287,-.7908,1.4115;-6.1334,-.7633,-.5288;-4.1797,-.1572,-2.7062;.5603,-4.2725,-1.0083;2.3834,-2.0496,2.2659;2.9998,-1.734,3.6263;3.3978,1.2091,.8787;4.7087,3.2185,.2871;5.6536,3.573,-.8424;5.839,1.0396,.3569;-7.0227,.6882,1.6884;7.136,1.8183,-.0079;8.1697,3.765,-1.0586;8.3989,3.5758,-2.5601;-7.6018,3.1106,2.2221;-2.3525,-3.5784,-.854;-.2399,-1.6667,1.1168;-4.8781,-3.1326,.6173;-4.9155,-1.6961,1.6272;1.4655,-.1179,1.9631;-6.8154,-1.373,.0652;-6.4958,-.6787,-1.5494;.9417,-4.9373,-1.7842;-.2319,-4.788,-.4516;1.3707,-4.0049,-.3235;1.4177,-2.5491,2.4227;4.205,-.6566,.9403;2.3326,-1.0962,4.2141;3.1585,-2.6596,4.1891;3.9607,-1.2262,3.5133;5.0207,3.7059,1.2171;3.6957,3.5392,.0545;5.2731,3.1959,-1.7999;5.7242,4.6607,-.9151;3.4563,-3.668,1.9845;9.0258,3.3976,-.4917;8.0323,4.8245,-.8201;9.2856,4.1363,-2.8715;7.5493,3.9378,-3.1468;8.5589,2.5202,-2.7975;-6.6001,3.5446,2.1908;-8.1677,3.5506,3.0413;-8.1138,3.2975,1.2761; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 2 2 3 3 4 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 21 21 22 24 24 25 25 26 26 27 28 28 29 29 31 31 31 32 32 33 33 33 35 35 35 36 36 37 40 40 40 41 41 41 42 42 42 22 26 29 38 21 31 23 27 30 30 32 62 34 37 39 22 23 24 21 27 44 28 34 54 34 35 37 36 39 40 19 38 42 20 38 20 22 23 43 25 30 26 29 45 46 28 32 47 48 49 50 51 52 33 53 55 56 57 36 58 59 60 61 39 41 63 64 65 66 67 68 69 70 1.8358 1.843 1.872 1.7571 1.3901 1.4346 1.2093 1.2211 1.2509 1.2614 1.4314 0.9672 1.2277 1.2271 1.2281 1.4598 1.3834 1.4033 1.446 1.3709 1.0115 1.4448 1.3489 1.0169 1.4407 1.4765 1.3759 1.4645 1.3534 1.4686 1.3569 1.353 1.4562 1.3595 1.3306 1.2914 1.576 1.5677 1.0923 1.3539 1.5438 1.514 1.5023 1.0963 1.0944 1.5527 1.5425 1.0941 1.0907 1.0863 1.0906 1.097 1.0942 1.5265 1.0986 1.0944 1.0948 1.0927 1.5146 1.0954 1.0877 1.0972 1.0924 1.5562 1.5306 1.0905 1.0946 1.0942 1.0942 1.0938 1.0921 1.0886 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 29 21 32 22 22 23 21 21 27 28 28 34 34 34 35 36 36 39 19 19 38 20 17 18 3 3 3 13 13 22 1 1 1 12 12 21 4 4 12 12 12 25 24 24 26 1 1 1 25 25 45 5 5 13 14 14 14 27 27 32 2 2 2 25 25 48 6 6 7 3 3 3 50 50 51 8 8 8 28 28 33 32 32 32 55 55 56 9 9 14 15 15 15 36 36 58 16 16 16 35 35 60 10 10 15 2 2 17 11 11 16 16 16 16 41 41 63 40 40 40 65 65 66 17 17 17 68 68 69 1 2 3 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 26 38 31 62 23 24 24 27 44 44 34 54 54 35 37 37 39 40 40 38 42 42 38 20 19 13 22 23 22 23 23 12 21 43 21 43 43 12 21 21 25 30 30 26 29 29 25 45 46 45 46 46 13 28 28 27 32 47 32 47 47 25 48 49 48 49 49 7 24 24 50 51 52 51 52 52 28 33 53 33 53 53 55 56 57 56 57 57 14 15 15 36 58 59 58 59 59 35 60 61 60 61 61 15 39 39 17 18 18 16 37 37 41 63 64 63 64 64 65 66 67 66 67 67 68 69 70 69 70 70 94.9877 100.7004 115.4095 108.209 96.2098 126.9038 134.7455 123.9416 117.3924 118.3005 120.6531 119.119 117.8712 115.7886 125.3096 118.7922 120.2399 119.4212 119.7653 108.1937 121.7229 130.0833 105.8894 106.5108 111.3382 113.9647 114.4849 111.1141 114.1153 115.283 84.6635 111.7133 120.4702 109.5968 88.0024 112.7642 112.7417 133.5986 135.2163 91.0958 119.3438 116.4634 124.0713 125.4915 120.7671 113.7323 116.7546 108.0658 104.9269 110.3124 109.6222 106.5912 123.8925 122.2601 113.8308 110.0335 109.6718 108.6527 111.1191 108.479 108.831 112.701 106.3065 102.8831 111.9615 112.2053 110.2767 128.7032 115.236 116.0263 105.7832 111.398 111.4879 109.0932 109.5914 109.3995 105.2691 112.0384 109.8172 113.0573 107.7555 108.7712 110.668 109.9915 111.0397 107.755 108.7149 108.5828 124.4948 119.2725 116.2133 110.3215 109.5564 107.2652 110.5678 110.6474 108.4018 110.0106 111.0746 108.2458 110.7316 108.8434 107.8486 124.8883 117.159 117.9526 122.8414 129.0833 108.0667 124.9734 117.6555 117.3584 113.036 106.8209 107.4781 110.5348 110.6191 108.1424 109.7088 111.6463 110.7435 107.8851 108.3024 108.4495 110.2783 107.5023 109.7645 109.7449 109.7052 109.8159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 26 26 22 22 22 38 38 38 29 29 31 31 31 21 21 21 62 62 62 23 23 23 24 24 24 22 22 24 24 22 22 23 23 27 27 27 44 44 44 21 21 44 44 34 34 34 54 54 54 28 28 54 54 35 35 37 37 34 34 34 37 37 37 34 34 35 35 39 39 39 40 40 40 36 36 40 40 36 36 36 39 39 39 38 42 19 19 42 42 19 19 19 38 38 38 38 20 20 17 3 3 3 13 13 13 23 23 23 3 3 13 13 22 22 12 12 30 30 12 12 25 25 24 24 24 29 29 29 24 24 24 26 26 26 5 5 5 13 13 13 14 14 14 27 27 27 47 47 47 8 8 8 28 28 28 53 53 53 15 15 15 58 58 58 59 59 59 10 10 15 15 16 16 16 63 63 63 64 64 64 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 37 37 37 37 40 40 40 40 40 40 40 40 40 22 22 22 26 26 26 29 29 29 38 38 21 21 21 31 31 31 32 32 32 22 22 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 21 21 27 27 27 27 28 28 28 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 37 37 37 37 36 36 36 36 36 36 39 39 39 39 40 40 40 40 40 40 19 19 38 38 38 38 42 42 42 42 42 42 20 38 38 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 30 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 41 41 41 41 41 41 41 41 41 12 21 43 25 45 46 25 48 49 17 18 13 22 23 50 51 52 28 33 53 1 21 43 1 21 43 4 21 4 21 25 30 25 30 3 22 23 3 22 23 5 28 5 28 27 32 47 27 32 47 9 15 9 15 9 14 9 14 36 58 59 36 58 59 10 39 10 39 35 60 61 35 60 61 11 37 11 37 41 63 64 41 63 64 20 20 2 18 2 18 68 69 70 68 69 70 19 2 17 18 1 12 43 1 12 43 1 12 43 4 12 4 12 4 12 26 29 26 29 6 7 6 7 1 45 46 1 45 46 2 48 49 2 48 49 14 32 47 14 32 47 8 33 53 8 33 53 8 33 53 55 56 57 55 56 57 55 56 57 16 60 61 16 60 61 16 60 61 11 16 11 16 65 66 67 65 66 67 65 66 67 51.3392 152.3361 -74.3842 -42.4482 82.5368 -164.0228 -104.2749 18.7333 134.666 -169.6301 11.5657 55.7132 -78.2126 -172.0145 174.3314 55.9168 -66.6071 177.4416 54.1779 -66.812 120.8157 -1.3425 -115.2243 -44.4785 -166.6367 79.4815 -175.4953 1.349 -12.1026 164.7417 12.4316 -163.7242 -146.7551 37.0891 53.8182 -172.0833 -76.4164 -133.2556 0.8429 96.5098 2.1216 -176.4241 -170.7449 10.7095 81.3013 -156.1757 -37.3292 -80.904 41.619 160.4655 9.2466 -172.3729 171.6679 -9.9516 3.6191 -174.8508 179.7486 1.2787 -145.192 92.8618 -24.6038 38.4117 -83.5345 158.9999 3.0609 -176.8029 179.084 -0.7797 39.9311 -83.0306 158.7465 -148.7722 88.2661 -29.9568 176.4677 -2.2013 5.201 -173.4681 -75.6444 162.569 46.705 95.6942 -26.0925 -141.9564 -0.2491 179.8651 -178.9772 0.0464 0.8957 179.9194 113.5635 -6.0503 -125.4576 -66.2946 174.0916 54.6843 -0.3346 179.1072 0.164 0.3613 136.2481 -109.611 4.2922 2.3921 116.5331 -129.5637 -112.9581 1.1828 115.086 -70.278 112.9663 61.3218 -115.4339 175.5081 -1.2477 1.1699 -177.6613 177.0148 -1.8163 36.7456 -145.2024 -139.2087 38.8433 20.798 -103.0456 139.8755 -160.2991 75.8572 -41.2216 -83.2389 156.9689 32.3435 97.8007 -21.9915 -146.6169 7.0064 -114.6586 125.7435 -174.4212 63.9138 -55.6841 -62.1353 60.4754 -179.2914 59.7406 -177.6487 -57.4156 179.1283 -58.261 61.9722 179.7853 -61.2638 58.9529 61.0289 179.9798 -59.8036 -58.6223 60.3285 -179.4548 -57.0987 66.0642 -175.5469 64.2482 -172.5889 -54.2 -175.6386 -52.4757 65.9132 -17.9314 160.8374 161.943 -19.2882 179.8071 60.2601 -60.6965 -60.5186 179.9344 58.9778 59.2304 -60.3166 178.7268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00091 0.00130 0.00164 0.00236 0.00257 0.00267 0.00284 0.00293 0.00305 0.00337 0.00397 0.00459 0.00529 0.00545 0.00572 0.00622 0.00650 0.00691 0.00717 0.00722 0.00756 0.00775 0.00897 0.01022 0.01146 0.01345 0.01442 0.01543 0.01791 0.02139 0.02352 0.02620 0.02908 0.03638 0.03753 0.03856 0.04082 0.04198 0.04264 0.04305 0.04338 0.04369 0.04443 0.04463 0.04492 0.04537 0.04690 0.04735 0.04829 0.04845 0.05096 0.05137 0.05307 0.05463 0.05509 0.05564 0.05637 0.05930 0.05966 0.06035 0.06050 0.06198 0.06253 0.07182 0.07247 0.07352 0.07372 0.07684 0.08170 0.08360 0.08674 0.08801 0.08824 0.09224 0.09266 0.09830 0.10407 0.10887 0.11203 0.11450 0.11954 0.12169 0.12431 0.12482 0.12724 0.12844 0.13147 0.13202 0.13402 0.13405 0.14296 0.14338 0.15698 0.15765 0.15985 0.16025 0.16331 0.16511 0.16658 0.16976 0.17357 0.17518 0.17567 0.17915 0.17998 0.18099 0.18498 0.18730 0.18949 0.19146 0.19210 0.19343 0.19512 0.19526 0.19594 0.19879 0.20200 0.20557 0.20611 0.20805 0.21094 0.21832 0.21960 0.22059 0.22371 0.22752 0.23037 0.23331 0.23974 0.24246 0.24563 0.25201 0.25601 0.26705 0.27556 0.27957 0.28428 0.28874 0.29960 0.30158 0.30423 0.30680 0.31452 0.31554 0.31730 0.31955 0.32748 0.32826 0.32962 0.33110 0.33147 0.33454 0.33467 0.33788 0.33862 0.33920 0.33931 0.34013 0.34146 0.34182 0.34192 0.34215 0.34282 0.34369 0.34662 0.34683 0.34748 0.34758 0.34799 0.34868 0.35572 0.35654 0.35722 0.35796 0.36619 0.36840 0.36938 0.37455 0.37631 0.37795 0.38885 0.42651 0.43165 0.43516 0.43786 0.43841 0.44485 0.46308 0.46680 0.47016 0.51188 0.52287 0.56395 0.58505 0.60472 0.64503 0.75901 0.76314 0.80484 0.81183 0.83402 0.84815 0.85794 Angle between quadratic step and forces= 81.78 degrees. 1 2 0.00001330 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 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 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 3.46907 3.48274 3.53760 3.32041 2.62700 2.71100 2.28520 2.30763 2.36393 2.38361 2.70497 1.82767 2.32008 2.31892 2.32076 2.75865 2.61425 2.65181 2.73246 2.59071 1.91147 2.73020 2.54914 1.92161 2.72250 2.79013 2.60016 2.76749 2.55761 2.77524 2.56424 2.55681 2.75175 2.56916 2.51440 2.44036 2.97816 2.96249 2.06417 2.55859 2.91734 2.86105 2.83886 2.07166 2.06807 2.93414 2.91497 2.06750 2.06121 2.05290 2.06086 2.07301 2.06771 2.88463 2.07597 2.06806 2.06894 2.06488 2.86226 2.07000 2.05537 2.07343 2.06434 2.94079 2.89244 2.06078 2.06852 2.06775 2.06768 2.06695 2.06379 2.05711 2.06336 1.65785 1.75755 2.01428 1.88860 1.67918 2.21489 2.35175 2.16319 2.04888 2.06473 2.10579 2.07902 2.05724 2.02089 2.18706 2.07332 2.09858 2.08429 2.09030 1.88834 2.12446 2.27038 1.84812 1.85896 1.94322 1.98906 1.99814 1.93931 1.99169 2.01207 1.47766 1.94976 2.10260 1.91283 1.53593 1.96811 1.96771 2.33174 2.35997 1.58992 2.08294 2.03267 2.16545 2.19024 2.10778 1.98500 2.03775 1.88610 1.83132 1.92531 1.91327 1.86037 2.16233 2.13384 1.98672 1.92045 1.91413 1.89635 1.93939 1.89332 1.89946 1.96700 1.85540 1.79565 1.95410 1.95835 1.92469 2.24629 2.01125 2.02504 1.84627 1.94426 1.94583 1.90404 1.91273 1.90938 1.83729 1.95544 1.91667 1.97322 1.88069 1.89842 1.93152 1.91971 1.93801 1.88068 1.89743 1.89513 2.17284 2.08170 2.02830 1.92547 1.91212 1.87213 1.92977 1.93116 1.89197 1.92005 1.93862 1.88924 1.93263 1.89968 1.88231 2.17971 2.04481 2.05866 2.14399 2.25293 1.88612 2.18120 2.05348 2.04829 1.97285 1.86438 1.87585 1.92920 1.93067 1.88744 1.91478 1.94860 1.93284 1.88295 1.89023 1.89280 1.92472 1.87627 1.91575 1.91541 1.91472 1.91665 0.89604 2.65877 -1.29825 -0.74086 1.44054 -2.86274 -1.81994 0.32696 2.35036 -2.96060 0.20186 0.97238 -1.36507 -3.00222 3.04266 0.97593 -1.16251 3.09694 0.94558 -1.16609 2.10863 -0.02343 -2.01104 -0.77630 -2.90836 1.38721 -3.06297 0.02355 -0.21123 2.87529 0.21697 -2.85753 -2.56136 0.64733 0.93930 -3.00342 -1.33372 -2.32575 0.01471 1.68441 0.03703 -3.07918 -2.98006 0.18692 1.41898 -2.72578 -0.65152 -1.41204 0.72639 2.80065 0.16138 -3.00847 2.99617 -0.17369 0.06317 -3.05172 3.13721 0.02232 -2.53408 1.62074 -0.42942 0.67041 -1.45795 2.77507 0.05342 -3.08579 3.12561 -0.01361 0.69693 -1.44916 2.77065 -2.59656 1.54053 -0.52284 3.07994 -0.03842 0.09077 -3.02759 -1.32024 2.83736 0.81516 1.67018 -0.45540 -2.47761 -0.00435 3.13924 -3.12374 0.00081 0.01563 3.14019 1.98206 -0.10560 -2.18965 -1.15706 3.03847 0.95442 -0.00584 3.12601 0.00286 0.00631 2.37798 -1.91307 0.07491 0.04175 2.03389 -2.26131 -1.97149 0.02064 2.00863 -1.22658 1.97163 1.07027 -2.01470 3.06319 -0.02178 0.02042 -3.10077 3.08949 -0.03170 0.64133 -2.53426 -2.42965 0.67794 0.36299 -1.79849 2.44129 -2.79775 1.32396 -0.71945 -1.45279 2.73962 0.56450 1.70694 -0.38382 -2.55895 0.12229 -2.00117 2.19464 -3.04422 1.11551 -0.97187 -1.08447 1.05550 -3.12923 1.04267 -3.10056 -1.00209 3.12638 -1.01685 1.08162 3.13785 -1.06925 1.02892 1.06516 3.14124 -1.04377 -1.02315 1.05293 -3.13208 -0.99656 1.15304 -3.06387 1.12134 -3.01224 -0.94597 -3.06547 -0.91587 1.15040 -0.31296 2.80714 2.82644 -0.33664 3.13823 1.05174 -1.05935 -1.05625 3.14045 1.02936 1.03377 -1.05272 3.11937 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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1.08162 3.13785 -1.06925 1.02892 1.06516 3.14124 -1.04377 -1.02315 1.05293 -3.13208 -0.99656 1.15304 -3.06387 1.12134 -3.01224 -0.94597 -3.06547 -0.91587 1.15040 -0.31296 2.80714 2.82644 -0.33664 3.13823 1.05174 -1.05935 -1.05625 3.14045 1.02936 1.03377 -1.05272 3.11937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000058 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.126002e-12 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 1 1 2 2 3 3 4 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 21 21 22 24 24 25 25 26 26 27 28 28 29 29 31 31 31 32 32 33 33 33 35 35 35 36 36 37 40 40 40 41 41 41 42 42 42 22 26 29 38 21 31 23 27 30 30 32 62 34 37 39 22 23 24 21 27 44 28 34 54 34 35 37 36 39 40 19 38 42 20 38 20 22 23 43 25 30 26 29 45 46 28 32 47 48 49 50 51 52 33 53 55 56 57 36 58 59 60 61 39 41 63 64 65 66 67 68 69 70 1.8358 1.843 1.872 1.7571 1.3901 1.4346 1.2093 1.2211 1.2509 1.2614 1.4314 0.9672 1.2277 1.2271 1.2281 1.4598 1.3834 1.4033 1.446 1.3709 1.0115 1.4448 1.3489 1.0169 1.4407 1.4765 1.3759 1.4645 1.3534 1.4686 1.3569 1.353 1.4562 1.3595 1.3306 1.2914 1.576 1.5677 1.0923 1.3539 1.5438 1.514 1.5023 1.0963 1.0944 1.5527 1.5425 1.0941 1.0907 1.0863 1.0906 1.097 1.0942 1.5265 1.0986 1.0944 1.0948 1.0927 1.5146 1.0954 1.0877 1.0972 1.0924 1.5562 1.5306 1.0905 1.0946 1.0942 1.0942 1.0938 1.0921 1.0886 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 29 21 32 22 22 23 21 21 27 28 28 34 34 34 35 36 36 39 19 19 38 20 17 18 3 3 3 13 13 22 1 1 1 12 12 21 4 4 12 12 12 25 24 24 26 1 1 1 25 25 45 5 5 13 14 14 14 27 27 32 2 2 2 25 25 48 6 6 7 3 3 3 50 50 51 8 8 8 28 28 33 32 32 32 55 55 56 9 9 14 15 15 15 36 36 58 16 16 16 35 35 60 10 10 15 2 2 17 11 11 16 16 16 16 41 41 63 40 40 40 65 65 66 17 17 17 68 68 69 1 2 3 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 26 38 31 62 23 24 24 27 44 44 34 54 54 35 37 37 39 40 40 38 42 42 38 20 19 13 22 23 22 23 23 12 21 43 21 43 43 12 21 21 25 30 30 26 29 29 25 45 46 45 46 46 13 28 28 27 32 47 32 47 47 25 48 49 48 49 49 7 24 24 50 51 52 51 52 52 28 33 53 33 53 53 55 56 57 56 57 57 14 15 15 36 58 59 58 59 59 35 60 61 60 61 61 15 39 39 17 18 18 16 37 37 41 63 64 63 64 64 65 66 67 66 67 67 68 69 70 69 70 70 94.9877 100.7004 115.4095 108.209 96.2098 126.9038 134.7455 123.9416 117.3924 118.3005 120.6531 119.119 117.8712 115.7886 125.3096 118.7922 120.2399 119.4212 119.7653 108.1937 121.7229 130.0833 105.8894 106.5108 111.3382 113.9647 114.4849 111.1141 114.1153 115.283 84.6635 111.7133 120.4702 109.5968 88.0024 112.7642 112.7417 133.5986 135.2163 91.0958 119.3438 116.4634 124.0713 125.4915 120.7671 113.7323 116.7546 108.0658 104.9269 110.3124 109.6222 106.5912 123.8925 122.2601 113.8308 110.0335 109.6718 108.6527 111.1191 108.479 108.831 112.701 106.3065 102.8831 111.9615 112.2053 110.2767 128.7032 115.236 116.0263 105.7832 111.398 111.4879 109.0932 109.5914 109.3995 105.2691 112.0384 109.8172 113.0573 107.7555 108.7712 110.668 109.9915 111.0397 107.755 108.7149 108.5828 124.4948 119.2725 116.2133 110.3215 109.5564 107.2652 110.5678 110.6474 108.4018 110.0106 111.0746 108.2458 110.7316 108.8434 107.8486 124.8883 117.159 117.9526 122.8414 129.0833 108.0667 124.9734 117.6555 117.3584 113.036 106.8209 107.4781 110.5348 110.6191 108.1424 109.7088 111.6463 110.7435 107.8851 108.3024 108.4495 110.2783 107.5023 109.7645 109.7449 109.7052 109.8159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 22 22 22 38 38 38 29 29 31 31 31 21 21 21 62 62 62 23 23 23 24 24 24 22 22 24 24 22 22 23 23 27 27 27 44 44 44 21 21 44 44 34 34 34 54 54 54 28 28 54 54 35 35 37 37 34 34 34 37 37 37 34 34 35 35 39 39 39 40 40 40 36 36 40 40 36 36 36 39 39 39 38 42 19 19 42 42 19 19 19 38 38 38 38 20 20 17 3 3 3 13 13 13 23 23 23 3 3 13 13 22 22 12 12 30 30 12 12 25 25 24 24 24 29 29 29 24 24 24 26 26 26 5 5 5 13 13 13 14 14 14 27 27 27 47 47 47 8 8 8 28 28 28 53 53 53 15 15 15 58 58 58 59 59 59 10 10 15 15 16 16 16 63 63 63 64 64 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 37 37 37 37 40 40 40 40 40 40 40 40 22 22 22 26 26 26 29 29 29 38 38 21 21 21 31 31 31 32 32 32 22 22 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 21 21 27 27 27 27 28 28 28 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 37 37 37 37 36 36 36 36 36 36 39 39 39 39 40 40 40 40 40 40 19 19 38 38 38 38 42 42 42 42 42 42 20 38 38 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 30 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 41 41 41 41 41 41 41 41 12 21 43 25 45 46 25 48 49 17 18 13 22 23 50 51 52 28 33 53 1 21 43 1 21 43 4 21 4 21 25 30 25 30 3 22 23 3 22 23 5 28 5 28 27 32 47 27 32 47 9 15 9 15 9 14 9 14 36 58 59 36 58 59 10 39 10 39 35 60 61 35 60 61 11 37 11 37 41 63 64 41 63 64 20 20 2 18 2 18 68 69 70 68 69 70 19 2 17 18 1 12 43 1 12 43 1 12 43 4 12 4 12 4 12 26 29 26 29 6 7 6 7 1 45 46 1 45 46 2 48 49 2 48 49 14 32 47 14 32 47 8 33 53 8 33 53 8 33 53 55 56 57 55 56 57 55 56 57 16 60 61 16 60 61 16 60 61 11 16 11 16 65 66 67 65 66 67 65 66 51.3392 152.3361 -74.3842 -42.4482 82.5368 -164.0228 -104.2749 18.7333 134.666 -169.6301 11.5657 55.7132 -78.2126 -172.0145 174.3314 55.9168 -66.6071 177.4416 54.1779 -66.812 120.8157 -1.3425 -115.2243 -44.4785 -166.6367 79.4815 -175.4953 1.349 -12.1026 164.7417 12.4316 -163.7242 -146.7551 37.0891 53.8182 -172.0833 -76.4164 -133.2556 0.8429 96.5098 2.1216 -176.4241 -170.7449 10.7095 81.3013 -156.1757 -37.3292 -80.904 41.619 160.4655 9.2466 -172.3729 171.6679 -9.9516 3.6191 -174.8508 179.7486 1.2787 -145.192 92.8618 -24.6038 38.4117 -83.5345 158.9999 3.0609 -176.8029 179.084 -0.7797 39.9311 -83.0306 158.7465 -148.7722 88.2661 -29.9568 176.4677 -2.2013 5.201 -173.4681 -75.6444 162.569 46.705 95.6942 -26.0925 -141.9564 -0.2491 179.8651 -178.9772 0.0464 0.8957 179.9194 113.5635 -6.0503 -125.4576 -66.2946 174.0916 54.6843 -0.3346 179.1072 0.164 0.3613 136.2481 -109.611 4.2922 2.3921 116.5331 -129.5637 -112.9581 1.1828 115.086 -70.278 112.9663 61.3218 -115.4339 175.5081 -1.2477 1.1699 -177.6613 177.0148 -1.8163 36.7456 -145.2024 -139.2087 38.8433 20.798 -103.0456 139.8755 -160.2991 75.8572 -41.2216 -83.2389 156.9689 32.3435 97.8007 -21.9915 -146.6169 7.0064 -114.6586 125.7435 -174.4212 63.9138 -55.6841 -62.1353 60.4754 -179.2914 59.7406 -177.6487 -57.4156 179.1283 -58.261 61.9722 179.7853 -61.2638 58.9529 61.0289 179.9798 -59.8036 -58.6223 60.3285 -179.4548 -57.0987 66.0642 -175.5469 64.2482 -172.5889 -54.2 -175.6386 -52.4757 65.9132 -17.9314 160.8374 161.943 -19.2882 179.8071 60.2601 -60.6965 -60.5186 179.9344 58.9778 59.2304 -60.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 70 70 70 1.00e+00 60 T 0.1198570 0.0282174 0.0273708 1 -2821.54451983 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111 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 213 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 210 vectors produced by pass 0 Test12= 1.01D-13 1.00D-09 XBig12= 3.40D+02 4.93D+00. AX will form 96 AO Fock derivatives at one time. 210 vectors produced by pass 1 Test12= 1.01D-13 1.00D-09 XBig12= 9.62D+01 1.24D+00. 210 vectors produced by pass 2 Test12= 1.01D-13 1.00D-09 XBig12= 8.61D-01 1.01D-01. 210 vectors produced by pass 3 Test12= 1.01D-13 1.00D-09 XBig12= 7.51D-03 6.09D-03. 210 vectors produced by pass 4 Test12= 1.01D-13 1.00D-09 XBig12= 1.68D-05 3.42D-04. 170 vectors produced by pass 5 Test12= 1.01D-13 1.00D-09 XBig12= 2.07D-08 8.00D-06. 49 vectors produced by pass 6 Test12= 1.01D-13 1.00D-09 XBig12= 2.10D-11 2.63D-07. 3 vectors produced by pass 7 Test12= 1.01D-13 1.00D-09 XBig12= 2.12D-14 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1272 with 213 vectors. Isotropic polarizability for W= 0.000000 460.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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-0.44800 -0.44413 -0.44318 -0.44176 -0.43587 -0.43435 -0.43213 -0.43119 -0.43063 -0.42961 -0.42405 -0.41989 -0.41841 -0.41463 -0.41035 -0.40494 -0.40368 -0.40294 -0.40051 -0.38773 -0.38449 -0.38317 -0.38250 -0.37913 -0.37729 -0.37597 -0.36865 -0.36811 -0.36650 -0.35650 -0.35156 -0.34310 -0.34151 -0.34051 -0.32838 -0.31089 -0.30648 -0.30315 -0.29755 -0.29705 -0.29407 -0.29252 -0.29134 -0.28369 -0.28190 -0.27524 -0.26505 -0.25937 -0.25365 -0.25171 -0.24404 -0.24372 -0.22890 -0.22454 -0.21982 -0.20978 -0.05822 -0.03375 -0.01414 0.00209 0.01071 0.01602 0.02457 0.03316 0.04101 0.05314 0.06588 0.06889 0.07832 0.09018 0.09672 0.10359 0.10852 0.11003 0.11582 0.11952 0.12406 0.12789 0.12880 0.13084 0.13511 0.13653 0.14093 0.14280 0.14796 0.15110 0.15239 0.15393 0.15712 0.15958 0.16216 0.16292 0.16450 0.16982 0.17161 0.17314 0.17487 0.17908 0.17915 0.18504 0.18658 0.18860 0.19702 0.19870 0.20321 0.20759 0.21858 0.21977 0.22251 0.22623 0.23096 0.23184 0.23934 0.24083 0.24612 0.25442 0.25829 0.26605 0.27832 0.27921 0.28232 0.29741 0.29930 0.30847 0.31472 0.33018 0.33275 0.33812 0.34938 0.35124 0.36026 0.36421 0.36948 0.37653 0.38297 0.38634 0.39325 0.39519 0.40001 0.40887 0.41613 0.43867 0.44789 0.45254 0.46781 0.47830 0.48188 0.48387 0.48914 0.49184 0.49348 0.50029 0.50185 0.50836 0.51044 0.51802 0.51924 0.52557 0.53165 0.53732 0.54195 0.54348 0.54802 0.54918 0.55608 0.55846 0.56471 0.56609 0.56713 0.57787 0.58109 0.58654 0.58718 0.59536 0.60072 0.60299 0.60975 0.61308 0.61836 0.62167 0.62285 0.63023 0.63396 0.63524 0.63910 0.64375 0.64698 0.65077 0.65385 0.65775 0.66238 0.66593 0.67231 0.67379 0.68160 0.68590 0.69104 0.69452 0.70293 0.70863 0.71250 0.71895 0.72355 0.72644 0.73038 0.73550 0.74676 0.75223 0.75981 0.76442 0.76643 0.77433 0.77854 0.77860 0.78397 0.78751 0.79207 0.79691 0.80183 0.80922 0.81452 0.81790 0.81859 0.81909 0.82399 0.82604 0.83278 0.84030 0.84141 0.84309 0.84483 0.85086 0.85154 0.85593 0.85937 0.85982 0.86488 0.86782 0.87249 0.87365 0.87627 0.88060 0.88247 0.88661 0.89304 0.89344 0.90152 0.90274 0.90380 0.90993 0.91328 0.91567 0.92054 0.92205 0.92281 0.92651 0.92912 0.93268 0.93593 0.93928 0.94222 0.94954 0.95314 0.95842 0.95937 0.96926 0.97858 0.98042 0.98511 0.99100 0.99596 0.99871 1.00288 1.01008 1.01283 1.01336 1.02501 1.03047 1.03194 1.04011 1.04237 1.04986 1.05299 1.05977 1.06472 1.06719 1.08901 1.08969 1.09533 1.09707 1.10731 1.10970 1.11791 1.12483 1.12822 1.14147 1.14451 1.15457 1.16221 1.16802 1.17714 1.18093 1.18445 1.20353 1.21284 1.21943 1.22231 1.22920 1.23678 1.23914 1.24375 1.24911 1.25755 1.26471 1.27449 1.29109 1.29787 1.30136 1.31116 1.32333 1.34000 1.34652 1.35035 1.35442 1.36651 1.37292 1.37933 1.39530 1.39671 1.40209 1.40903 1.41251 1.41757 1.42116 1.42364 1.42683 1.44808 1.45275 1.46029 1.47194 1.47831 1.48450 1.49883 1.50807 1.51549 1.51923 1.52219 1.53640 1.54113 1.54203 1.55100 1.55715 1.57686 1.57907 1.58445 1.59297 1.60284 1.60751 1.62479 1.62678 1.63867 1.64848 1.65955 1.66692 1.67191 1.67543 1.68747 1.69459 1.69965 1.71306 1.72202 1.72371 1.73018 1.73403 1.74501 1.74726 1.74939 1.75169 1.76097 1.76203 1.76851 1.77058 1.78072 1.78296 1.78882 1.79230 1.80162 1.80598 1.81038 1.81697 1.82815 1.82997 1.83817 1.84366 1.84506 1.85113 1.85920 1.86126 1.86343 1.87121 1.87300 1.88264 1.88882 1.89132 1.89638 1.90043 1.90473 1.90801 1.90949 1.91389 1.92065 1.92409 1.92865 1.93249 1.93652 1.94079 1.94402 1.94683 1.94872 1.97580 1.97747 1.97859 1.98786 1.99416 1.99464 1.99691 2.00238 2.01000 2.01161 2.01627 2.01940 2.02564 2.03196 2.03420 2.04181 2.04329 2.04597 2.05260 2.05444 2.05767 2.06032 2.06262 2.06325 2.06972 2.07551 2.07823 2.08279 2.09093 2.09177 2.09662 2.10308 2.11045 2.11336 2.11988 2.12147 2.12217 2.13700 2.14562 2.14703 2.15211 2.16177 2.17134 2.17728 2.18450 2.19484 2.20299 2.20563 2.20899 2.21018 2.21689 2.22293 2.23291 2.24060 2.24535 2.25200 2.26355 2.26756 2.27187 2.28483 2.30014 2.30862 2.31777 2.32061 2.32450 2.32921 2.33878 2.34093 2.34353 2.34553 2.35217 2.36068 2.36583 2.37167 2.38663 2.39118 2.39592 2.40312 2.41594 2.42320 2.43039 2.43208 2.43561 2.44978 2.45947 2.46128 2.47542 2.48703 2.48925 2.49704 2.49947 2.50763 2.51832 2.53389 2.53874 2.54365 2.54437 2.54578 2.56522 2.57171 2.57927 2.58410 2.59863 2.60771 2.61224 2.61352 2.61565 2.61971 2.62388 2.62599 2.63419 2.64373 2.64979 2.65498 2.65577 2.66321 2.66836 2.67486 2.67631 2.68479 2.69649 2.70402 2.71046 2.71254 2.71739 2.72135 2.72414 2.73960 2.74565 2.74901 2.75199 2.75523 2.75983 2.76194 2.77465 2.78128 2.79464 2.80510 2.81165 2.81518 2.82059 2.82995 2.83221 2.85301 2.85448 2.86252 2.86750 2.87284 2.87686 2.88089 2.88213 2.89287 2.89787 2.90478 2.91930 2.92613 2.93211 2.93511 2.94350 2.94928 2.95758 2.96530 2.98126 2.98726 2.99737 3.00356 3.00736 3.01810 3.02747 3.05735 3.07359 3.08218 3.09387 3.11983 3.13248 3.16386 3.17153 3.19239 3.20596 3.20808 3.21302 3.21462 3.23429 3.25595 3.27008 3.28856 3.30685 3.32383 3.32712 3.35171 3.35958 3.36103 3.39893 3.40956 3.41474 3.41569 3.42100 3.44100 3.44622 3.45678 3.46330 3.47200 3.47586 3.48054 3.48842 3.49924 3.52046 3.53142 3.53341 3.57256 3.69841 3.88076 3.93085 3.94427 3.96164 3.98169 4.01847 4.04981 4.05976 4.11588 4.12280 4.14271 4.15590 4.18663 4.18777 4.21387 4.22910 4.27528 4.28965 4.29365 4.31809 4.35477 4.39357 4.40161 4.43834 4.44731 4.45584 4.48549 4.49825 4.50803 4.53125 4.53696 4.60160 4.62781 4.63503 4.63959 4.67449 4.71330 4.78415 4.89494 4.97711 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 S S O O O O O O O O O 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 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 0.071652 0.170861 -0.504224 -0.506414 -0.542803 -0.625835 -0.620537 -0.562763 -0.569607 -0.533332 -0.557154 -0.502741 -0.577051 -0.545826 -0.566398 -0.455255 -0.296107 -0.379518 -0.089135 -0.130755 0.324186 -0.076641 0.613253 0.229663 0.050207 -0.401135 0.634583 -0.034641 -0.375526 0.485001 -0.102814 0.155850 -0.331988 0.805230 -0.060690 -0.065369 0.588149 0.312536 0.576187 -0.064590 -0.324738 -0.189755 0.170694 0.303724 0.171286 0.172511 0.156622 0.163524 0.170713 0.134415 0.117348 0.128483 0.108782 0.307312 0.121595 0.119981 0.124971 0.152352 0.166739 0.149884 0.151562 0.337131 0.138780 0.129942 0.123149 0.122854 0.124091 0.170387 0.167718 0.169435 -1.00000 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 S S O O O O O O O O O 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 0.071652 0.170861 -0.504224 -0.506414 -0.542803 -0.625835 -0.620537 -0.225632 -0.569607 -0.533332 -0.557154 -0.502741 -0.273328 -0.238513 -0.566398 -0.455255 -0.296107 -0.379518 -0.089135 -0.130755 0.324186 0.094053 0.613253 0.229663 0.050207 -0.057339 0.634583 0.121981 -0.041289 0.485001 0.277431 0.264632 0.034559 0.805230 0.258401 0.236077 0.588149 0.312536 0.576187 0.204132 0.045356 0.317786 -1.00000 508.122 -21.971 439.766 -79.015 -29.861 434.199 550.259 -35.477 526.530 -94.555 -37.944 513.527 -7.0281 -1.4723 -1.2197 0.0013 0.0015 0.0017 7.7278 9.1535 11.1393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5241 8.8167 11.0300 19.2338 19.9092 25.2179 33.4116 36.1609 42.8851 48.2060 52.9335 65.1554 66.9649 73.7716 76.2510 86.4378 87.1241 92.1715 95.5708 99.8431 108.0887 115.2948 124.7173 130.2613 139.1749 150.3016 161.2390 169.5817 185.2008 186.1118 201.6136 212.1337 222.6590 227.7278 231.8781 238.3516 243.2362 267.4685 273.8341 277.8768 287.3202 300.0392 309.1533 314.8394 334.4052 340.4115 349.6875 360.1141 362.6709 364.7229 369.5969 394.3966 400.0337 408.1227 416.5337 436.3681 444.6990 446.2641 464.1809 469.3527 485.0392 491.0905 506.7357 516.2059 541.1353 572.1680 598.6849 618.1444 651.0079 660.9522 665.6143 681.3540 690.5886 694.2756 701.2527 710.1995 721.4271 727.8363 735.0353 750.4173 760.0481 769.9778 788.6971 792.6317 798.8877 805.0559 805.7877 838.6291 849.4212 852.5808 878.8148 886.4556 895.5171 925.6552 949.2520 977.2813 985.8625 994.1067 997.2349 1009.9015 1017.0217 1021.9240 1036.8627 1046.9552 1051.0415 1079.0097 1094.2386 1098.6536 1108.5564 1109.9487 1127.0287 1136.8748 1139.8720 1142.2023 1151.4903 1151.4986 1184.1001 1184.6969 1185.8347 1194.4787 1198.0312 1208.4819 1210.9366 1222.8921 1235.1396 1247.4025 1251.8496 1254.1937 1264.6665 1265.8410 1274.7641 1280.6842 1282.6887 1305.2766 1308.1821 1309.0824 1321.8865 1338.3533 1355.6762 1371.7244 1374.7641 1379.8574 1387.4885 1394.9155 1400.5375 1418.8458 1420.1055 1424.0880 1424.5257 1432.7103 1435.1367 1461.9420 1464.0736 1477.9167 1481.7437 1487.6698 1488.1774 1488.4541 1496.9151 1498.7483 1498.8956 1503.4159 1507.2165 1509.6133 1511.0637 1515.3273 1523.0227 1529.7851 1554.3884 1674.7238 1713.5215 1739.1499 1753.9818 1767.0502 1783.2223 1846.0805 3026.4835 3030.8792 3045.2511 3049.1024 3052.0907 3052.5726 3069.7983 3071.3708 3076.3386 3097.3238 3102.2355 3106.2241 3108.8076 3115.6348 3121.1168 3122.5836 3123.2316 3130.2520 3141.7677 3151.3689 3153.1469 3158.1963 3178.1966 3191.8040 3197.4531 3502.9306 3602.1252 3811.8566 5.7625 5.8412 7.1322 5.1510 6.5716 6.0244 7.4489 6.2028 4.5725 3.9328 5.9698 5.3620 7.1234 5.7517 5.1115 3.4132 5.5511 3.7984 6.0048 2.0642 3.8821 4.9865 8.6676 3.6396 4.5497 6.2556 3.3190 3.9253 1.7072 3.1796 3.2652 4.8965 4.1544 1.3041 4.7880 1.1673 3.1791 8.9246 4.9443 3.0488 1.5898 5.2672 4.3041 4.8943 3.5369 4.9707 4.0060 4.1102 5.7509 3.4864 3.2659 1.5153 4.4508 9.1330 8.4637 6.4612 5.4118 5.5565 3.1630 5.8516 5.6637 6.2285 5.0673 3.9574 5.6512 4.8488 8.7915 4.6694 4.5501 5.5731 2.7006 3.2048 7.2092 11.0865 1.6268 5.2498 6.0286 11.9244 6.1447 5.7302 4.9694 3.7373 9.3182 1.3155 6.3935 9.9003 6.8635 5.4942 3.0985 4.5665 2.0306 2.9677 1.9829 3.4751 3.3958 1.9987 2.0496 5.1116 4.2500 2.6197 5.8842 2.6818 2.0740 5.9449 4.2849 6.3398 2.7794 2.0384 11.7693 2.0213 3.5814 2.7122 3.0170 1.8830 1.4530 2.2214 2.1944 1.9782 2.0979 1.8653 1.8931 1.3942 2.1558 1.6203 1.9218 1.6494 1.3162 2.1971 2.2497 2.3665 1.7498 1.2501 1.4537 1.4161 1.8164 1.5976 2.4193 11.1134 1.6441 6.6682 1.5723 1.2749 1.4330 7.0621 1.4496 1.2898 1.2612 1.6944 1.5363 4.0836 2.5439 1.1457 1.0973 1.7944 1.2800 1.1420 1.1931 1.4188 1.0481 1.0402 1.0554 1.0868 1.0688 1.1781 1.1096 1.0549 1.2459 1.7241 2.0056 8.4869 12.1596 11.5866 10.9216 10.4608 10.1351 12.8436 1.0838 1.0365 1.0675 1.0637 1.0364 1.0362 1.0700 1.0670 1.0330 1.0844 1.0875 1.0998 1.1014 1.0622 1.1022 1.1003 1.1002 1.1020 1.1029 1.1010 1.1071 1.1036 1.0953 1.1045 1.1057 1.0798 1.0781 1.0666 0.0002 0.0003 0.0005 0.0011 0.0015 0.0023 0.0049 0.0048 0.0050 0.0054 0.0099 0.0134 0.0188 0.0184 0.0175 0.0150 0.0248 0.0190 0.0323 0.0121 0.0267 0.0391 0.0794 0.0364 0.0519 0.0833 0.0508 0.0665 0.0345 0.0649 0.0782 0.1298 0.1213 0.0398 0.1517 0.0391 0.1108 0.3762 0.2184 0.1387 0.0773 0.2794 0.2424 0.2858 0.2330 0.3394 0.2886 0.3140 0.4457 0.2732 0.2629 0.1389 0.4196 0.8963 0.8652 0.7249 0.6306 0.6520 0.4015 0.7595 0.7851 0.8850 0.7666 0.6213 0.9750 0.9353 1.8566 1.0512 1.1362 1.4345 0.7049 0.8766 2.0257 3.1485 0.4713 1.5601 1.8486 3.7218 1.9560 1.9012 1.6914 1.3055 3.4151 0.4870 2.4042 3.7805 2.6256 2.2766 1.3172 1.9557 0.9240 1.3740 0.9369 1.7543 1.8028 1.1247 1.1737 2.9763 2.4902 1.5742 3.5859 1.6501 1.3137 3.8393 2.7889 4.3489 1.9608 1.4496 8.5215 1.4672 2.6802 2.0654 2.3096 1.4474 1.1351 1.7354 1.8128 1.6358 1.7381 1.5680 1.6009 1.1996 1.8625 1.4276 1.7274 1.5121 1.2152 2.0362 2.1200 2.2342 1.6753 1.2080 1.4092 1.4215 1.8314 1.6130 2.4907 11.7284 1.7803 7.3925 1.7508 1.4302 1.6254 8.0961 1.6752 1.5298 1.4986 2.0246 1.8368 4.9387 3.0870 1.4428 1.3858 2.3092 1.6558 1.4891 1.5568 1.8521 1.3837 1.3766 1.3971 1.4473 1.4305 1.5819 1.4927 1.4272 1.7028 2.3772 2.8550 14.0244 21.0353 20.6481 19.7965 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