Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 19-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 57 57 (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 446.28629999999976 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;10;11;12;13;14;2;3;4;5;6;7;8;9;1;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/rA:57nS0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1445,3.7215,.9188;-.6252,-.7513,-.0023;.7681,-2.7088,-1.8686;4.5822,-1.4035,1.7064;-4.1685,-.2696,-.0128;-7.4081,1.2315,-.2783;-2.4327,1.2002,-.4067;6.2974,-1.7589,-.8524;-6.7693,-.9374,.1873;.1721,-1.8677,.2492;3.244,-1.2894,-.2169;6.241,-.3613,-.7591;5.9098,2.3805,-.4108;6.1615,4.7301,-.4907;1.2125,-1.7703,1.2596;2.2053,-2.2523,.1845;.9857,-2.2959,-.7516;.8939,-2.673,2.4271;4.3142,-.9774,.5946;-1.9954,-1.1199,.1438;5.2412,.0333,-.0299;-2.8552,.0863,-.128;-8.7836,.8562,-.1531;5.047,1.4727,.1718;-9.0151,.3214,1.2594;-9.6257,2.1062,-.3992;-9.0929,-.2143,-1.1986;-5.1136,.7797,-.2455;-6.5047,.2267,-.0809;4.0277,2.0106,.9294;5.5306,3.5963,-.0852;7.4117,-2.1021,-1.6615;1.3766,-.735,1.5864;2.6297,-3.2483,.3585;.6766,-3.6984,2.1081;.0281,-2.3009,2.9853;1.7416,-2.7135,3.119;3.1834,-.832,-1.1238;-2.1762,-1.4601,1.1691;-2.2432,-1.9027,-.5812;-10.088,.2862,1.4837;-8.5375,.966,2.0065;-8.6468,-.6939,1.4267;-10.6977,1.898,-.3208;-9.3719,2.8932,.3203;-9.4249,2.5201,-1.3941;-10.1767,-.3365,-1.3121;-8.7068,-1.2082,-.959;-8.6821,.0632,-2.1764;-4.9606,1.576,.4904;-5.0007,1.1518,-1.269;3.2402,1.5102,1.4752;7.2957,-1.684,-2.6662;8.3386,-1.7392,-1.2067;7.4615,-3.1915,-1.7384;5.8356,5.6508,-.2155;6.9842,4.7009,-1.0839; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 1 1 2 2 3 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 19 20 20 20 21 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 30 32 32 32 30 31 10 20 17 19 22 28 23 29 22 12 32 29 15 17 16 19 38 21 24 31 31 56 57 16 18 33 17 34 35 36 37 21 22 39 40 24 25 26 27 30 41 42 43 44 45 46 47 48 49 29 50 51 52 53 54 55 1.7149 1.7161 1.3947 1.4264 1.2106 1.2204 1.3655 1.4312 1.4313 1.3655 1.2235 1.4018 1.4192 1.2235 1.4536 1.359 1.4721 1.3788 1.0175 1.2989 1.3813 1.3145 1.3594 1.0147 1.0147 1.5407 1.5098 1.098 1.5381 1.0965 1.0956 1.0953 1.095 1.5069 1.506 1.0953 1.0954 1.4664 1.528 1.5272 1.528 1.3792 1.0967 1.0963 1.0929 1.0948 1.0961 1.0961 1.0966 1.0928 1.0963 1.506 1.095 1.0949 1.081 1.0944 1.0944 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 10 22 23 12 2 2 15 16 16 19 8 24 31 31 56 10 10 10 16 16 18 11 11 11 15 15 17 3 3 10 15 15 15 35 35 36 4 4 11 2 2 2 22 22 39 12 12 19 5 5 7 6 6 6 25 25 26 13 13 21 23 23 23 41 41 42 23 23 23 44 44 45 23 23 23 47 47 48 5 5 5 29 29 50 6 6 9 1 1 24 1 1 13 8 8 8 53 53 54 1 2 5 6 8 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 31 20 28 29 32 15 17 17 19 38 38 21 31 56 57 57 16 18 33 18 33 33 15 17 34 17 34 34 10 16 16 35 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129.4362 116.4483 119.2438 124.3079 110.3516 110.3582 108.4723 110.1578 108.7203 108.7286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 30 30 20 20 10 10 10 28 28 22 22 22 29 29 29 23 23 32 12 12 12 2 2 2 17 17 17 2 2 15 15 19 19 19 38 38 38 16 16 38 38 8 8 31 31 24 24 56 56 57 57 10 10 10 18 18 18 33 33 33 10 10 10 16 16 16 33 33 33 11 11 15 15 34 34 4 4 11 11 2 2 39 39 40 40 12 12 19 19 6 6 6 26 26 26 27 27 27 6 6 6 25 25 25 27 27 27 6 6 6 25 25 25 26 26 26 13 13 21 21 5 5 50 50 51 51 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 30 30 31 31 10 10 20 20 20 22 22 28 28 28 23 23 23 29 29 12 32 32 32 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 19 19 19 19 21 21 24 24 31 31 31 31 31 31 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 29 29 29 29 29 29 24 52 13 14 15 17 22 39 40 7 20 29 50 51 25 26 27 9 28 21 53 54 55 16 18 33 16 18 33 3 16 3 16 15 17 34 15 17 34 4 21 4 21 19 24 21 30 1 14 1 13 1 13 11 17 34 11 17 34 11 17 34 35 36 37 35 36 37 35 36 37 3 10 3 10 3 10 12 24 12 24 5 7 5 7 5 7 13 30 13 30 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 1 52 1 52 6 9 6 9 6 9 -0.0043 -179.9978 0.0055 -179.9885 -125.1814 119.9972 -179.9997 61.0586 -61.0544 -0.0011 -179.9716 -179.9992 -61.2277 61.2095 60.0041 179.6953 -60.6333 -0.0059 -179.9694 179.9982 -60.9987 60.9851 -179.9998 -125.9704 113.7156 -11.0769 -0.0226 -120.3366 114.8708 -61.5866 126.8759 171.5602 0.0226 73.3784 170.6847 -60.8484 -106.7606 -9.4543 119.0126 -0.0076 -179.892 -179.8709 0.2447 0.0217 179.6972 -179.9917 0.0012 -0.0048 179.9889 0.0327 -179.9609 179.9591 -0.0345 114.9978 0.0199 -112.4287 -133.1434 111.8788 -0.5699 1.8483 -113.1295 134.4219 51.8059 -69.0847 171.7459 -46.939 -167.8296 73.001 177.0176 56.127 -63.0424 72.1322 -116.7375 -171.1516 -0.0213 -55.9147 115.2156 89.7649 -89.9012 -90.3374 89.9964 178.9042 -1.0667 -61.7283 118.3008 59.5638 -120.407 0.3261 -179.6662 179.9976 0.0052 164.3452 44.8733 -76.6473 46.5931 -72.8788 165.6006 -76.4691 164.0591 42.5384 179.9565 -58.9403 58.8544 -61.6643 59.4389 177.2336 61.578 -177.3188 -59.524 -165.2056 75.6141 -45.7192 75.6141 -43.5662 -164.8995 -47.4601 -166.6404 72.0263 0.0027 179.9955 179.9953 -0.0119 178.9019 -1.0621 59.7896 -120.1744 -61.8951 118.141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 57 1.00e+00 60 F Berny optimization. local minimum Step number 139 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00145 0.00187 0.00301 0.00339 0.00381 0.00404 0.00424 0.00476 0.00544 0.00636 0.00749 0.00854 0.01016 0.01296 0.01365 0.01461 0.01482 0.01557 0.01610 0.01647 0.01931 0.01948 0.02114 0.02231 0.02252 0.02638 0.02722 0.02880 0.03090 0.03617 0.04017 0.04202 0.04367 0.04582 0.04886 0.05003 0.05505 0.05520 0.05583 0.05598 0.05649 0.05710 0.05717 0.05807 0.05897 0.05926 0.06622 0.06696 0.06776 0.07176 0.07489 0.07586 0.07924 0.08237 0.08444 0.10216 0.10733 0.10766 0.11097 0.11276 0.11968 0.13970 0.14369 0.14754 0.15285 0.15432 0.15749 0.15845 0.15964 0.15988 0.15996 0.15999 0.16002 0.16006 0.16012 0.16023 0.16050 0.16077 0.16092 0.16160 0.16226 0.16634 0.16779 0.18560 0.19187 0.21317 0.22012 0.22989 0.23415 0.23991 0.24363 0.24475 0.24744 0.24964 0.25070 0.25081 0.25240 0.25374 0.25657 0.25765 0.25842 0.26672 0.26770 0.27442 0.28107 0.28972 0.29612 0.29698 0.30031 0.30707 0.31427 0.31752 0.32233 0.33215 0.33646 0.33883 0.33921 0.34054 0.34085 0.34095 0.34115 0.34119 0.34121 0.34169 0.34172 0.34194 0.34205 0.34222 0.34256 0.34275 0.34302 0.34321 0.34329 0.34402 0.34471 0.34888 0.35545 0.35775 0.36012 0.36838 0.39862 0.40963 0.41514 0.42529 0.42580 0.43736 0.44388 0.45101 0.45252 0.45785 0.46446 0.46768 0.48368 0.49652 0.50725 0.52146 0.55245 0.58545 0.60468 0.79950 0.81485 0.84800 0.86794 0.94442 -1.90308336e-12 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 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 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 3.28932 3.36101 2.62011 2.70964 2.29048 2.32769 2.54128 2.70769 2.81333 2.52302 2.28648 2.63152 2.71020 2.29174 2.81436 2.58897 2.72567 2.56328 1.91532 2.44524 2.62618 2.46037 2.58280 1.90926 1.91250 2.95855 2.86227 2.06875 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3.10900 -0.03633 1.00177 -2.14356 -1.06788 2.06997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000040 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.996340e-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 1 1 2 2 3 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 19 20 20 20 21 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 30 32 32 32 30 31 10 20 17 19 22 28 23 29 22 12 32 29 15 17 16 19 38 21 24 31 31 56 57 16 18 33 17 34 35 36 37 21 22 39 40 24 25 26 27 30 41 42 43 44 45 46 47 48 49 29 50 51 52 53 54 55 1.7406 1.7786 1.3865 1.4339 1.2121 1.2318 1.3448 1.4328 1.4887 1.3351 1.21 1.3925 1.4342 1.2127 1.4893 1.37 1.4424 1.3564 1.0135 1.294 1.3897 1.302 1.3668 1.0103 1.012 1.5656 1.5147 1.0947 1.5494 1.0945 1.0941 1.0941 1.0932 1.5241 1.5172 1.0954 1.0953 1.4746 1.53 1.5287 1.53 1.3696 1.0941 1.0941 1.0904 1.0935 1.0936 1.0936 1.0941 1.0904 1.0941 1.5232 1.0936 1.0936 1.0773 1.0936 1.0935 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 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 30 10 22 23 12 2 2 15 16 16 19 8 24 31 31 56 10 10 10 16 16 18 11 11 11 15 15 17 3 3 10 15 15 15 35 35 36 4 4 11 2 2 2 22 22 39 12 12 19 5 5 7 6 6 6 25 25 26 13 13 21 23 23 23 41 41 42 23 23 23 44 44 45 23 23 23 47 47 48 5 5 5 29 29 50 6 6 9 1 1 24 1 1 13 8 8 8 53 53 54 1 2 5 6 8 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 31 20 28 29 32 15 17 17 19 38 38 21 31 56 57 57 16 18 33 18 33 33 15 17 34 17 34 34 10 16 16 35 36 37 36 37 37 11 21 21 22 39 40 39 40 40 19 24 24 7 20 20 25 26 27 26 27 27 21 30 30 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 29 50 51 50 51 51 9 28 28 24 52 52 13 14 14 53 54 55 54 55 55 88.2837 110.4239 115.9153 122.4295 109.1447 127.0264 126.5146 96.5008 120.2883 118.2176 118.1966 113.9113 110.9876 117.7033 114.2735 113.9805 85.0454 116.0974 110.9162 119.2353 110.536 112.2339 117.866 112.0371 111.9886 86.5152 112.1908 114.0165 134.4529 135.6147 89.8459 111.0479 110.8746 109.299 108.6105 108.7112 108.2267 122.2784 121.2234 116.4402 107.2723 111.2547 111.0615 109.29 109.5507 108.3884 125.9853 116.2597 117.7507 124.9908 109.1387 125.8704 109.5234 102.4583 109.4892 111.0525 112.7467 111.0679 118.9247 115.7473 125.2921 109.1734 110.429 111.4237 108.1014 108.6166 109.0185 109.7527 110.7487 110.7571 108.4473 108.4507 108.6178 109.1897 111.4169 110.4358 108.5995 108.1068 109.0138 108.0484 110.5327 110.5508 109.9894 109.8627 107.8609 127.4237 107.9839 124.5919 110.3259 121.1466 128.5193 114.6546 120.8056 124.4297 110.8082 110.5186 105.2758 109.9181 110.1104 110.1249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 30 30 20 20 10 10 10 28 28 22 22 22 29 29 29 23 23 32 12 12 12 2 2 2 17 17 17 2 2 15 15 19 19 19 38 38 38 16 16 38 38 8 8 31 31 24 24 56 56 57 57 10 10 10 18 18 18 33 33 33 10 10 10 16 16 16 33 33 33 11 11 15 15 34 34 4 4 11 11 2 2 39 39 40 40 12 12 19 19 6 6 6 26 26 26 27 27 27 6 6 6 25 25 25 27 27 27 6 6 6 25 25 25 26 26 26 13 13 21 21 5 5 50 50 51 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 30 30 31 31 10 10 20 20 20 22 22 28 28 28 23 23 23 29 29 12 32 32 32 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 19 19 19 19 21 21 24 24 31 31 31 31 31 31 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 29 29 29 29 29 24 52 13 14 15 17 22 39 40 7 20 29 50 51 25 26 27 9 28 21 53 54 55 16 18 33 16 18 33 3 16 3 16 15 17 34 15 17 34 4 21 4 21 19 24 21 30 1 14 1 13 1 13 11 17 34 11 17 34 11 17 34 35 36 37 35 36 37 35 36 37 3 10 3 10 3 10 12 24 12 24 5 7 5 7 5 7 13 30 13 30 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 1 52 1 52 6 9 6 9 6 0.239 179.2844 -0.1245 -176.4736 -112.418 110.2849 177.3713 57.8895 -62.9411 -0.0873 179.7778 175.7594 -63.8448 55.5079 62.1195 -179.9328 -61.9824 -0.4128 179.365 179.3529 -61.5472 60.5504 179.4348 -158.1253 81.6483 -48.0155 -11.3961 -131.6226 98.7137 -18.4328 158.4519 -165.4117 11.473 78.9182 176.9566 -53.477 -121.95 -23.9115 105.6549 -6.6245 176.1159 -165.7606 16.9798 1.1008 -179.684 178.1625 0.2271 -0.0277 176.1703 -28.1005 155.9229 -165.8625 18.1609 123.1572 10.0152 -104.5377 -119.618 127.24 12.6871 12.6586 -100.4834 144.9637 51.2884 -69.557 171.2192 -48.1477 -168.9931 71.783 -179.6834 59.4712 -59.7527 47.2446 -129.5761 165.9646 -10.8561 -81.2599 101.9194 141.4879 -37.7168 -41.2215 139.5739 177.5973 -2.539 -61.6694 118.1942 56.9479 -123.1884 0.2499 177.9714 179.5322 -2.7462 173.0527 54.3322 -66.9802 60.611 -58.1095 -179.4219 -64.7729 176.5065 55.1942 179.956 -60.3367 60.239 -63.1868 56.5205 177.0962 63.1315 -177.1611 -56.5854 -173.2089 66.8389 -54.4676 64.5975 -55.3547 -176.6612 -60.7781 179.2697 57.9632 -0.3187 -179.2744 -178.1047 2.9396 178.1329 -2.0815 57.3975 -122.8168 -61.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 446.28629999999976 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;10;11;12;13;14;2;3;4;5;6;7;8;9;1;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/rA:57nS0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1445,3.7215,.9188;-.6252,-.7513,-.0023;.7681,-2.7088,-1.8686;4.5822,-1.4035,1.7064;-4.1685,-.2696,-.0128;-7.4081,1.2315,-.2783;-2.4327,1.2002,-.4067;6.2974,-1.7589,-.8524;-6.7693,-.9374,.1873;.1721,-1.8677,.2492;3.244,-1.2894,-.2169;6.241,-.3613,-.7591;5.9098,2.3805,-.4108;6.1615,4.7301,-.4907;1.2125,-1.7703,1.2596;2.2053,-2.2523,.1845;.9857,-2.2959,-.7516;.8939,-2.673,2.4271;4.3142,-.9774,.5946;-1.9954,-1.1199,.1438;5.2412,.0333,-.0299;-2.8552,.0863,-.128;-8.7836,.8562,-.1531;5.047,1.4727,.1718;-9.0151,.3214,1.2594;-9.6257,2.1062,-.3992;-9.0929,-.2143,-1.1986;-5.1136,.7797,-.2455;-6.5047,.2267,-.0809;4.0277,2.0106,.9294;5.5306,3.5963,-.0852;7.4117,-2.1021,-1.6615;1.3766,-.735,1.5864;2.6297,-3.2483,.3585;.6766,-3.6984,2.1081;.0281,-2.3009,2.9853;1.7416,-2.7135,3.119;3.1834,-.832,-1.1238;-2.1762,-1.4601,1.1691;-2.2432,-1.9027,-.5812;-10.088,.2862,1.4837;-8.5375,.966,2.0065;-8.6468,-.6939,1.4267;-10.6977,1.898,-.3208;-9.3719,2.8932,.3203;-9.4249,2.5201,-1.3941;-10.1767,-.3365,-1.3121;-8.7068,-1.2082,-.959;-8.6821,.0632,-2.1764;-4.9606,1.576,.4904;-5.0007,1.1518,-1.269;3.2402,1.5102,1.4752;7.2957,-1.684,-2.6662;8.3386,-1.7392,-1.2067;7.4615,-3.1915,-1.7384;5.8356,5.6508,-.2155;6.9842,4.7009,-1.0839; 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2.13381 2.14195 2.14466 2.14974 2.15464 2.15733 2.16879 2.16968 2.17979 2.18979 2.20227 2.20898 2.21963 2.22203 2.23532 2.23895 2.24913 2.26180 2.28454 2.30172 2.31714 2.31842 2.32169 2.33122 2.35965 2.36279 2.37904 2.39704 2.39893 2.40509 2.42165 2.43390 2.43566 2.44487 2.45285 2.45859 2.46807 2.47077 2.48105 2.48939 2.50855 2.52235 2.52862 2.53806 2.54033 2.54221 2.54958 2.55478 2.56583 2.57384 2.58308 2.58638 2.59033 2.60591 2.61086 2.61336 2.62600 2.63823 2.63913 2.65471 2.65822 2.66736 2.67907 2.68108 2.69490 2.69812 2.70337 2.71328 2.71842 2.71945 2.72652 2.72818 2.74782 2.75276 2.76439 2.77255 2.78052 2.79132 2.80598 2.81258 2.82417 2.83684 2.84201 2.84278 2.85984 2.86587 2.86656 2.87634 2.88621 2.89150 2.89266 2.91504 2.91793 2.92558 2.95340 2.95443 2.95658 2.96314 2.96467 2.97613 2.99564 3.00504 3.02030 3.05908 3.07824 3.08567 3.09928 3.13266 3.15910 3.17676 3.18189 3.19588 3.20967 3.21123 3.23712 3.24103 3.24170 3.26498 3.29401 3.30994 3.31986 3.36501 3.37219 3.40319 3.40942 3.41637 3.42265 3.42765 3.43035 3.43109 3.44427 3.44947 3.45234 3.47789 3.50543 3.50873 3.51564 3.53266 3.85790 3.94730 3.96548 4.02388 4.02654 4.02834 4.03704 4.07932 4.08318 4.12394 4.15922 4.17919 4.18600 4.21346 4.24127 4.28371 4.29493 4.35539 4.38756 4.41484 4.41873 4.45336 4.49889 4.53181 4.53907 4.56405 4.57918 4.60903 4.64093 4.67953 4.72759 4.90618 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 S O O O O O O O O N N N N N 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 0.221491 -0.420877 -0.515173 -0.553732 -0.464646 -0.497359 -0.493524 -0.403971 -0.505184 -0.187755 -0.524459 -0.234159 -0.519118 -0.626905 0.125293 -0.051641 0.577079 -0.331221 0.588787 0.015821 0.214063 0.610298 0.255049 0.295455 -0.323728 -0.317091 -0.323928 -0.013317 0.610098 -0.343622 0.288391 -0.063205 0.138114 0.159798 0.121679 0.128539 0.135257 0.305820 0.166852 0.165244 0.119694 0.116164 0.128334 0.121219 0.117619 0.117631 0.119773 0.128258 0.116302 0.168834 0.170114 0.162973 0.128973 0.128704 0.137385 0.307166 0.302344 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1646 3.3266 0.8608 4.6714 -108.2686 -180.9970 -191.7947 21.2860 -13.4841 7.6995 52.0849 -20.6436 -31.4413 21.2860 -13.4841 7.6995 -446.0858 -29.3684 -95.1812 141.9042 308.1266 -182.7352 -46.2409 -27.9477 -15.7864 14.3403 -32098.1384 -2204.7581 -1971.0435 1106.6713 -1467.9416 -1152.7038 -473.0689 -1123.1227 -476.8793 -6321.8235 -7518.8613 -709.9689 174.9487 -339.5777 -600.2247 0 -1974.6645085 1.059E-9 7.336E-7 38.7238115,-15.3480102,-23.3758013,15.825627,-10.025062,5.7244166 C01 [X(C18H25N5O8S1)] -1.2450354 1.3087871 0.338672 0.000000320 -0.000000284 -0.000001610 -0.000000010 -0.000000144 0.000000021 -0.000000403 -0.000000821 0.000000094 0.000000177 0.000000016 -0.000000277 -0.000000116 0.000000455 0.000000489 -0.000000132 0.000000690 0.000000568 0.000000039 -0.000000007 -0.000000213 -0.000000434 -0.000001186 -0.000000298 -0.000000126 0.000000890 0.000000927 0.000000341 -0.000000228 -0.000000113 0.000000056 -0.000000653 -0.000000212 -0.000000068 -0.000001016 -0.000000667 0.000000012 -0.000000919 -0.000001185 0.000000285 -0.000001086 -0.000001970 -0.000000112 0.000000071 -0.000000348 0.000000028 -0.000000178 -0.000000045 -0.000000442 -0.000000155 0.000000520 0.000000253 0.000000555 -0.000000103 -0.000000239 -0.000000432 -0.000000624 -0.000000051 0.000000169 0.000000278 -0.000000004 -0.000000743 -0.000000897 0.000000001 0.000000025 0.000000145 -0.000000101 0.000000853 0.000000957 0.000000378 -0.000000620 -0.000001210 0.000000109 0.000001362 0.000001143 0.000000057 0.000000808 0.000000822 -0.000000284 0.000000695 0.000001453 0.000000143 0.000000346 0.000000386 0.000000099 0.000000401 0.000001051 0.000000383 -0.000000169 -0.000001267 0.000000666 -0.000000801 -0.000002053 -0.000000541 -0.000001495 -0.000000104 0.000000177 -0.000000018 -0.000000558 -0.000000100 -0.000000028 0.000000179 0.000000169 0.000000653 0.000000168 0.000000404 0.000000715 -0.000000253 0.000000393 0.000000582 -0.000000313 -0.000000212 -0.000000710 -0.000000230 0.000000069 0.000000433 0.000000266 -0.000000197 0.000000075 0.000000546 0.000000122 0.000001439 0.000001294 0.000000262 0.000001457 0.000000801 0.000000074 0.000001339 0.000001232 -0.000000001 0.000000958 0.000001009 0.000000187 0.000000935 0.000000509 -0.000000097 0.000000481 0.000000710 -0.000000307 0.000000810 0.000001609 -0.000000306 0.000000686 0.000001555 -0.000000370 0.000000308 0.000001324 0.000000120 0.000000531 0.000000129 -0.000000095 0.000000083 0.000000317 0.000000459 0.000000022 -0.000001148 -0.000000546 -0.000001785 -0.000000444 -0.000000563 -0.000001567 -0.000000192 -0.000000664 -0.000001582 0.000000109 0.000000483 -0.000000926 -0.000002265 0.000000253 -0.000001293 -0.000002014 446.28629999999976 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;10;11;12;13;14;2;3;4;5;6;7;8;9;1;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/rA:57nS0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.3,2.9223,2.1397;-1.0413,.2038,-.4178;.8764,-1.7628,-1.7893;4.1977,-.4426,1.9359;-4.5674,-.1331,-.1008;-8.0639,.3737,-.426;-3.3062,1.474,-1.0833;5.3264,-1.5997,-1.5655;-6.879,-1.3817,.4319;.061,-.4931,.0532;3.2693,-.6674,-.1206;6.1325,-.6069,-1.0145;7.6604,1.353,.0908;9.4607,2.8372,.453;1.0645,-.019,1.0462;2.0016,-1.1017,.4132;.9258,-1.2507,-.6919;.67,-.1426,2.5033;4.3137,-.4234,.7097;-2.254,-.4118,.0363;5.6365,-.0576,.0469;-3.4059,.4406,-.462;-9.4265,-.176,-.1864;6.4452,1.0068,.6694;-9.6407,-.3751,1.3155;-10.3292,.9326,-.7276;-9.6033,-1.4687,-.9856;-5.7576,.5596,-.4965;-6.9549,-.2914,-.0937;6.0811,1.7358,1.7701;8.2243,2.3305,.7401;5.9629,-2.1254,-2.7383;1.4165,.987,.7962;2.1071,-1.9828,1.0539;.327,-1.1559,2.7329;-.1298,.5614,2.7517;1.5344,.0859,3.1323;3.4671,-.8534,-1.0971;-2.2881,-.4627,1.13;-2.3519,-1.4282,-.3601;-10.6816,-.6602,1.4953;-9.4451,.5559,1.8559;-8.9923,-1.1579,1.71;-11.3778,.6462,-.609;-10.1623,1.8675,-.1853;-10.1358,1.1059,-1.7899;-10.6418,-1.8032,-.9033;-8.9524,-2.2598,-.6123;-9.3844,-1.2965,-2.0437;-5.8127,1.537,-.0089;-5.765,.7233,-1.5778;5.1977,1.6364,2.3785;6.0921,-1.3447,-3.4932;6.9326,-2.5625,-2.4848;5.2886,-2.8979,-3.1094;9.6565,3.7871,.7362;9.801,2.6053,-.4715; Gaussian 16 GINC-ART GMALLOCI 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 0 446.28629999999976 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;10;11;12;13;14;2;3;4;5;6;7;8;9;1;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/rA:57nS0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.3,2.9223,2.1397;-1.0413,.2038,-.4178;.8764,-1.7628,-1.7893;4.1977,-.4426,1.9359;-4.5674,-.1331,-.1008;-8.0639,.3736,-.426;-3.3062,1.474,-1.0833;5.3264,-1.5997,-1.5655;-6.879,-1.3817,.4319;.061,-.4931,.0532;3.2693,-.6674,-.1206;6.1325,-.6069,-1.0145;7.6604,1.353,.0908;9.4607,2.8372,.453;1.0645,-.019,1.0462;2.0016,-1.1017,.4132;.9258,-1.2507,-.6919;.67,-.1426,2.5033;4.3137,-.4234,.7097;-2.254,-.4118,.0363;5.6365,-.0576,.0469;-3.4059,.4406,-.462;-9.4265,-.176,-.1863;6.4452,1.0068,.6694;-9.6407,-.3751,1.3155;-10.3292,.9326,-.7276;-9.6033,-1.4687,-.9856;-5.7576,.5596,-.4965;-6.9549,-.2914,-.0937;6.0811,1.7358,1.7701;8.2243,2.3305,.7401;5.9629,-2.1254,-2.7383;1.4165,.987,.7962;2.1071,-1.9828,1.0539;.327,-1.1559,2.7329;-.1298,.5614,2.7517;1.5344,.0859,3.1323;3.4671,-.8534,-1.0971;-2.2881,-.4627,1.13;-2.3519,-1.4282,-.3601;-10.6816,-.6602,1.4953;-9.4451,.5559,1.8559;-8.9923,-1.1579,1.71;-11.3778,.6462,-.609;-10.1623,1.8675,-.1853;-10.1358,1.1059,-1.7899;-10.6418,-1.8032,-.9033;-8.9524,-2.2598,-.6123;-9.3844,-1.2965,-2.0437;-5.8127,1.537,-.0089;-5.765,.7233,-1.5778;5.1977,1.6364,2.3785;6.0921,-1.3447,-3.4932;6.9326,-2.5625,-2.4848;5.2886,-2.8979,-3.1094;9.6565,3.7871,.7362;9.801,2.6053,-.4715; 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 1 1 2 2 3 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 19 20 20 20 21 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 30 32 32 32 30 31 10 20 17 19 22 28 23 29 22 12 32 29 15 17 16 19 38 21 24 31 31 56 57 16 18 33 17 34 35 36 37 21 22 39 40 24 25 26 27 30 41 42 43 44 45 46 47 48 49 29 50 51 52 53 54 55 1.7406 1.7786 1.3865 1.4339 1.2121 1.2318 1.3448 1.4328 1.4887 1.3351 1.21 1.3925 1.4342 1.2127 1.4893 1.37 1.4424 1.3564 1.0135 1.294 1.3897 1.302 1.3668 1.0103 1.012 1.5656 1.5147 1.0947 1.5494 1.0945 1.0941 1.0941 1.0932 1.5241 1.5172 1.0954 1.0953 1.4746 1.53 1.5287 1.53 1.3696 1.0941 1.0941 1.0904 1.0935 1.0936 1.0936 1.0941 1.0904 1.0941 1.5232 1.0936 1.0936 1.0773 1.0936 1.0935 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 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 30 10 22 23 12 2 2 15 16 16 19 8 24 31 31 56 10 10 10 16 16 18 11 11 11 15 15 17 3 3 10 15 15 15 35 35 36 4 4 11 2 2 2 22 22 39 12 12 19 5 5 7 6 6 6 25 25 26 13 13 21 23 23 23 41 41 42 23 23 23 44 44 45 23 23 23 47 47 48 5 5 5 29 29 50 6 6 9 1 1 24 1 1 13 8 8 8 53 53 54 1 2 5 6 8 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 31 20 28 29 32 15 17 17 19 38 38 21 31 56 57 57 16 18 33 18 33 33 15 17 34 17 34 34 10 16 16 35 36 37 36 37 37 11 21 21 22 39 40 39 40 40 19 24 24 7 20 20 25 26 27 26 27 27 21 30 30 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 29 50 51 50 51 51 9 28 28 24 52 52 13 14 14 53 54 55 54 55 55 88.2837 110.4239 115.9153 122.4295 109.1447 127.0264 126.5146 96.5008 120.2883 118.2176 118.1966 113.9113 110.9876 117.7033 114.2735 113.9805 85.0454 116.0974 110.9162 119.2353 110.536 112.2339 117.866 112.0371 111.9886 86.5152 112.1908 114.0165 134.4529 135.6147 89.8459 111.0479 110.8746 109.299 108.6105 108.7112 108.2267 122.2784 121.2234 116.4402 107.2723 111.2547 111.0615 109.29 109.5507 108.3884 125.9853 116.2597 117.7507 124.9908 109.1387 125.8704 109.5234 102.4583 109.4892 111.0525 112.7467 111.0679 118.9247 115.7473 125.2921 109.1734 110.429 111.4237 108.1014 108.6166 109.0185 109.7527 110.7487 110.7571 108.4473 108.4507 108.6178 109.1897 111.4169 110.4358 108.5995 108.1068 109.0138 108.0484 110.5327 110.5508 109.9894 109.8627 107.8609 127.4237 107.9839 124.5919 110.3259 121.1466 128.5193 114.6546 120.8056 124.4297 110.8082 110.5186 105.2758 109.9181 110.1104 110.1249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 31 30 30 20 20 10 10 10 28 28 22 22 22 29 29 29 23 23 32 12 12 12 2 2 2 17 17 17 2 2 15 15 19 19 19 38 38 38 16 16 38 38 8 8 31 31 24 24 56 56 57 57 10 10 10 18 18 18 33 33 33 10 10 10 16 16 16 33 33 33 11 11 15 15 34 34 4 4 11 11 2 2 39 39 40 40 12 12 19 19 6 6 6 26 26 26 27 27 27 6 6 6 25 25 25 27 27 27 6 6 6 25 25 25 26 26 26 13 13 21 21 5 5 50 50 51 51 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 30 30 31 31 10 10 20 20 20 22 22 28 28 28 23 23 23 29 29 12 32 32 32 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 19 19 19 19 21 21 24 24 31 31 31 31 31 31 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 29 29 29 29 29 29 24 52 13 14 15 17 22 39 40 7 20 29 50 51 25 26 27 9 28 21 53 54 55 16 18 33 16 18 33 3 16 3 16 15 17 34 15 17 34 4 21 4 21 19 24 21 30 1 14 1 13 1 13 11 17 34 11 17 34 11 17 34 35 36 37 35 36 37 35 36 37 3 10 3 10 3 10 12 24 12 24 5 7 5 7 5 7 13 30 13 30 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 1 52 1 52 6 9 6 9 6 9 0.239 179.2844 -0.1245 -176.4736 -112.418 110.2849 177.3713 57.8895 -62.9411 -0.0873 179.7778 175.7594 -63.8448 55.5079 62.1195 -179.9328 -61.9824 -0.4128 179.365 179.3529 -61.5472 60.5504 179.4348 -158.1253 81.6483 -48.0155 -11.3961 -131.6226 98.7137 -18.4328 158.4519 -165.4117 11.473 78.9182 176.9566 -53.477 -121.95 -23.9115 105.6549 -6.6245 176.1159 -165.7606 16.9798 1.1008 -179.684 178.1625 0.2271 -0.0277 176.1703 -28.1005 155.9229 -165.8625 18.1609 123.1572 10.0152 -104.5377 -119.618 127.24 12.6871 12.6586 -100.4834 144.9637 51.2884 -69.557 171.2192 -48.1477 -168.9931 71.783 -179.6834 59.4712 -59.7527 47.2446 -129.5761 165.9646 -10.8561 -81.2599 101.9194 141.4879 -37.7168 -41.2215 139.5739 177.5973 -2.539 -61.6694 118.1942 56.9479 -123.1884 0.2499 177.9714 179.5322 -2.7462 173.0527 54.3322 -66.9802 60.611 -58.1095 -179.4219 -64.7729 176.5065 55.1942 179.956 -60.3367 60.239 -63.1868 56.5205 177.0962 63.1315 -177.1611 -56.5854 -173.2089 66.8389 -54.4676 64.5975 -55.3547 -176.6612 -60.7781 179.2697 57.9632 -0.3187 -179.2744 -178.1047 2.9396 178.1329 -2.0815 57.3975 -122.8168 -61.1851 118.6006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00120 0.00131 0.00161 0.00184 0.00236 0.00251 0.00275 0.00297 0.00328 0.00329 0.00365 0.00414 0.00544 0.00688 0.00799 0.00875 0.01094 0.01216 0.01444 0.01511 0.01991 0.02009 0.02021 0.02255 0.02482 0.02505 0.02820 0.03276 0.03360 0.03464 0.03626 0.03684 0.04277 0.04379 0.04427 0.04489 0.04495 0.04573 0.04577 0.04684 0.04708 0.04730 0.04789 0.04938 0.05047 0.05457 0.05761 0.05800 0.05869 0.06366 0.06584 0.06910 0.07033 0.07206 0.07838 0.08494 0.08556 0.08810 0.09293 0.09621 0.09759 0.11462 0.11927 0.12175 0.12275 0.12377 0.12485 0.12571 0.12869 0.13022 0.13115 0.13251 0.13334 0.13438 0.14232 0.14611 0.14613 0.14946 0.15085 0.15138 0.15149 0.16478 0.17533 0.17782 0.17879 0.18318 0.18390 0.18535 0.18662 0.18808 0.19009 0.19167 0.19674 0.19751 0.20788 0.21120 0.21216 0.21995 0.22745 0.22826 0.23115 0.23857 0.23953 0.24612 0.24722 0.24795 0.25699 0.26341 0.27805 0.28063 0.28160 0.29094 0.29916 0.30670 0.30990 0.32885 0.32943 0.33317 0.33391 0.33417 0.33849 0.33871 0.33901 0.33915 0.33927 0.33973 0.34029 0.34071 0.34183 0.34192 0.34319 0.34330 0.34639 0.34714 0.34757 0.34855 0.34869 0.35030 0.35256 0.35263 0.35928 0.36066 0.37295 0.38078 0.39066 0.42119 0.42225 0.42426 0.43383 0.45029 0.45539 0.46052 0.46879 0.47169 0.47512 0.49213 0.50367 0.55987 0.59175 0.79888 0.82277 0.85310 0.86427 0.88589 Angle between quadratic step and forces= 77.51 degrees. 1 2 0.00001250 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 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 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 3.28932 3.36101 2.62011 2.70964 2.29048 2.32769 2.54128 2.70769 2.81333 2.52302 2.28648 2.63152 2.71020 2.29174 2.81436 2.58897 2.72567 2.56328 1.91532 2.44524 2.62618 2.46037 2.58280 1.90926 1.91250 2.95855 2.86227 2.06875 2.92803 2.06832 2.06755 2.06764 2.06591 2.88004 2.86707 2.07003 2.06986 2.78656 2.89137 2.88882 2.89135 2.58812 2.06760 2.06751 2.06054 2.06633 2.06665 2.06664 2.06757 2.06060 2.06751 2.87838 2.06666 2.06655 2.03575 2.06657 2.06633 2.06080 1.54084 1.92726 2.02310 2.13680 1.90493 2.21703 2.20810 1.68426 2.09943 2.06329 2.06292 1.98813 1.93710 2.05431 1.99445 1.98933 1.48432 2.02628 1.93585 2.08105 1.92922 1.95885 2.05715 1.95542 1.95457 1.50998 1.95810 1.98996 2.34665 2.36692 1.56811 1.93815 1.93513 1.90763 1.89561 1.89737 1.88891 2.13416 2.11575 2.03226 1.87225 1.94176 1.93839 1.90747 1.91202 1.89173 2.19886 2.02911 2.05514 2.18150 1.90483 2.19685 1.91154 1.78824 1.91095 1.93823 1.96780 1.93850 2.07563 2.02017 2.18676 1.90544 1.92735 1.94471 1.88672 1.89572 1.90273 1.91555 1.93293 1.93308 1.89276 1.89282 1.89574 1.90572 1.94459 1.92747 1.89542 1.88682 1.90265 1.88580 1.92916 1.92947 1.91968 1.91747 1.88253 2.22396 1.88468 2.17454 1.92555 2.11441 2.24309 2.00110 2.10846 2.17171 1.93397 1.92891 1.83741 1.91843 1.92179 1.92204 0.00417 3.12910 -0.00217 -3.08005 -1.96206 1.92483 3.09571 1.01036 -1.09853 -0.00152 3.13771 3.06758 -1.11430 0.96879 1.08419 -3.14042 -1.08180 -0.00720 3.13051 3.13030 -1.07420 1.05680 3.13173 -2.75981 1.42503 -0.83803 -0.19890 -2.29725 1.72288 -0.32171 2.76551 -2.88698 0.20024 1.37738 3.08848 -0.93335 -2.12843 -0.41734 1.84403 -0.11562 3.07380 -2.89307 0.29635 0.01921 -3.13608 3.10952 0.00396 -0.00048 3.07475 -0.49045 2.72137 -2.89485 0.31697 2.14950 0.17480 -1.82453 -2.08773 2.22076 0.22143 0.22093 -1.75377 2.53009 0.89515 -1.21400 2.98834 -0.84034 -2.94949 1.25285 -3.13607 1.03797 -1.04288 0.82457 -2.26153 2.89663 -0.18947 -1.41825 1.77883 2.46943 -0.65828 -0.71945 2.43602 3.09966 -0.04431 -1.07633 2.06288 0.99393 -2.15004 0.00436 3.10619 3.13343 -0.04793 3.02034 0.94828 -1.16903 1.05786 -1.01420 -3.13150 -1.13050 3.08062 0.96332 3.14082 -1.05307 1.05137 -1.10282 0.98647 3.09091 1.10185 -3.09205 -0.98760 -3.02307 1.16656 -0.95064 1.12744 -0.96612 -3.08332 -1.06078 3.12885 1.01165 -0.00556 -3.12893 -3.10851 0.05131 3.10900 -0.03633 1.00178 -2.14356 -1.06788 2.06997 -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 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 -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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-1.10281 0.98647 3.09092 1.10186 -3.09204 -0.98760 -3.02306 1.16656 -0.95064 1.12744 -0.96612 -3.08332 -1.06078 3.12885 1.01165 -0.00556 -3.12893 -3.10851 0.05131 3.10900 -0.03633 1.00178 -2.14356 -1.06788 2.06997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000063 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.759462e-12 6-31G(d,p) (6D, 7F) 57 57 57 1.00e+00 60 F 0.3432807 0.0281614 0.0270749 1 -1974.66450850 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 2.34D+02 7.54D+00. AX will form 96 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 7.21D+01 1.36D+00. 171 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 7.13D-01 9.95D-02. 171 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 2.66D-03 6.13D-03. 171 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 5.40D-06 2.14D-04. 127 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 6.97D-09 5.67D-06. 37 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 7.19D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 7.05D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1022 with 174 vectors. Isotropic polarizability for W= 0.000000 348.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.67953 4.72759 4.90618 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 S O O O O O O O O N N N N N 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 0.221491 -0.420877 -0.515174 -0.553732 -0.464646 -0.497359 -0.493524 -0.403971 -0.505185 -0.187755 -0.524459 -0.234159 -0.519118 -0.626905 0.125294 -0.051641 0.577079 -0.331221 0.588787 0.015821 0.214063 0.610298 0.255049 0.295455 -0.323728 -0.317091 -0.323928 -0.013316 0.610099 -0.343623 0.288391 -0.063205 0.138114 0.159798 0.121679 0.128539 0.135256 0.305820 0.166852 0.165244 0.119694 0.116164 0.128334 0.121219 0.117619 0.117631 0.119773 0.128258 0.116302 0.168834 0.170114 0.162973 0.128973 0.128704 0.137385 0.307166 0.302344 -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 S O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C 0.221491 -0.420877 -0.515174 -0.553732 -0.464646 -0.497359 -0.493524 -0.403971 -0.505185 -0.187755 -0.218639 -0.234159 -0.519118 -0.017394 0.263408 0.108157 0.577079 0.054253 0.588787 0.347917 0.214063 0.610298 0.255049 0.295455 0.040464 0.039377 0.040405 0.325632 0.610099 -0.180650 0.288391 0.331857 0.00000 391.999 35.684 318.087 -7.702 70.174 336.395 398.171 27.774 382.641 -19.358 80.340 421.028 -0.0018 -0.0007 0.0009 0.3615 2.1024 2.9602 8.2729 11.4444 14.8452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2584 11.3185 14.2294 16.4650 25.7322 26.8493 32.1527 36.1393 44.9171 54.8469 72.8900 77.8242 84.8398 89.9976 102.9725 109.9947 110.5265 123.8125 142.8890 152.7506 159.2635 161.9709 176.6692 198.0223 210.1640 217.3402 226.7343 243.0555 252.8282 255.5318 267.1954 272.0124 272.9059 283.0731 308.1653 316.0017 323.8915 325.2157 345.8063 346.8796 350.1391 372.2455 389.2771 407.2654 422.7452 442.6468 450.6424 469.9629 488.7754 507.4944 523.1820 549.8652 571.1816 579.0073 581.0866 595.2141 607.8844 639.6790 658.6473 670.3570 682.3351 701.0229 723.8395 735.1938 747.4252 762.2218 777.1483 806.7049 814.5291 845.0603 870.7806 876.6303 917.0690 930.7942 932.3350 946.8538 967.8424 974.5859 986.3419 995.6906 1021.3019 1029.1910 1035.1009 1046.8123 1051.2392 1056.4008 1064.0592 1073.7123 1087.3724 1097.5665 1120.2134 1144.2946 1155.1344 1161.0374 1176.2567 1180.6147 1194.8053 1214.7899 1221.0216 1237.5037 1241.8635 1249.0684 1253.2758 1273.7799 1275.3573 1288.6526 1301.3947 1318.2829 1347.5124 1366.0025 1388.3909 1401.7974 1405.8190 1407.9188 1412.1806 1421.6363 1430.8062 1433.5024 1468.8330 1479.2631 1481.9958 1485.0508 1488.3373 1494.2610 1494.8075 1496.0141 1499.4894 1500.1542 1506.4152 1508.1622 1527.5589 1538.6026 1551.3996 1590.7541 1626.0815 1649.0989 1727.1676 1805.1752 1824.9725 1858.7495 3051.4671 3053.2972 3054.1629 3057.2034 3058.6292 3063.0833 3081.2099 3081.2862 3087.6031 3107.1925 3126.2699 3127.3502 3127.6355 3130.1373 3130.9038 3133.1736 3137.7730 3139.8282 3161.2871 3163.9480 3168.2827 3310.3878 3576.7779 3583.5590 3692.0599 6.1645 5.4358 4.1005 6.2458 5.7081 6.3960 4.9739 6.4958 6.1209 5.1096 5.0397 4.2005 3.5684 4.0578 2.8207 3.7991 3.7111 4.2813 5.7376 4.9946 4.5195 2.8531 1.8415 4.8598 1.0553 4.7326 1.3418 3.3064 1.0602 4.4926 5.1470 1.0911 5.5511 6.1957 4.1621 1.9334 2.2766 3.7100 2.5293 6.0129 6.6575 4.1462 4.0664 5.1242 2.7777 3.4151 2.7683 3.5339 1.5366 3.1629 2.4475 2.2050 3.3107 3.1660 5.7021 3.2262 4.4804 6.0371 5.4525 7.3041 6.4284 4.7218 3.2554 1.8476 5.1558 5.1026 5.4519 6.5294 7.3826 3.4462 2.3663 4.5908 6.6101 1.6792 1.6148 4.7080 5.8767 1.1987 5.1173 2.9505 2.1400 3.1984 2.5841 3.2342 4.2798 1.4079 1.4970 6.0954 1.7517 6.6692 1.9549 2.2377 1.7228 2.1822 1.2667 2.4046 1.9402 1.9965 1.7595 2.5894 1.2092 1.9992 1.1301 3.4353 2.7179 2.7408 2.7416 2.9823 2.3378 1.9020 5.4589 1.5630 1.5683 1.2826 1.3725 1.3827 1.7961 1.2400 1.1563 1.0462 1.0484 1.1134 1.0788 1.0448 1.0531 1.0518 1.0504 1.0668 1.0562 1.0536 1.0563 4.7810 2.5275 2.8326 11.5968 1.5697 10.4609 12.0313 12.0995 12.4015 1.0300 1.0359 1.0352 1.0369 1.0564 1.0378 1.0766 1.0674 1.0850 1.1075 1.1030 1.1028 1.1035 1.1069 1.1083 1.1037 1.1027 1.1025 1.1015 1.1010 1.1050 1.0948 1.0477 1.0785 1.1007 0.0002 0.0004 0.0005 0.0010 0.0022 0.0027 0.0030 0.0050 0.0073 0.0091 0.0158 0.0150 0.0151 0.0194 0.0176 0.0271 0.0267 0.0387 0.0690 0.0687 0.0675 0.0441 0.0339 0.1123 0.0275 0.1317 0.0406 0.1151 0.0399 0.1728 0.2165 0.0476 0.2436 0.2925 0.2329 0.1137 0.1407 0.2312 0.1782 0.4263 0.4809 0.3385 0.3631 0.5008 0.2925 0.3942 0.3312 0.4599 0.2163 0.4800 0.3947 0.3928 0.6364 0.6254 1.1344 0.6734 0.9755 1.4555 1.3936 1.9339 1.7634 1.3672 1.0049 0.5884 1.6970 1.7466 1.9400 2.5035 2.8858 1.4500 1.0572 2.0786 3.2754 0.8572 0.8270 2.4869 3.2433 0.6708 2.9332 1.7234 1.3152 1.9961 1.6313 2.0881 2.7866 0.9257 0.9986 4.1403 1.2203 4.7335 1.4453 1.7263 1.3544 1.7331 1.0326 1.9748 1.6319 1.7359 1.5456 2.3363 1.0987 1.8377 1.0459 3.2840 2.6046 2.6817 2.7357 3.0536 2.5010 2.0911 6.1999 1.8096 1.8261 1.4979 1.6127 1.6465 2.1664 1.5013 1.4698 1.3488 1.3566 1.4467 1.4080 1.3745 1.3864 1.3869 1.3916 1.4146 1.4122 1.4119 1.4522 6.6684 3.5841 4.2232 18.0664 2.5151 18.3860 23.0994 23.7427 25.2446 5.6509 5.6901 5.6892 5.7100 5.8228 5.7367 6.0223 5.9710 6.0942 6.2997 6.3518 6.3548 6.3600 6.3900 6.4010 6.3838 6.3967 6.4039 6.4860 6.4938 6.5354 7.0687 7.8970 8.1600 8.8403 0.0835 0.0842 0.1425 1.2799 1.4847 4.0454 0.9967 0.9722 7.6061 6.5437 6.0502 5.8240 2.6650 7.4681 1.1465 1.9627 2.8478 3.0871 6.5823 6.3883 3.0870 18.3113 1.1987 4.0681 0.0490 16.3629 4.9033 2.1459 0.0706 17.9559 9.6887 0.5408 12.9485 6.9390 8.9123 34.1364 13.9981 9.8431 2.9808 39.8068 27.1565 12.6057 12.7717 2.5217 7.0526 5.9606 2.6960 134.3400 354.3743 30.6788 78.3676 56.5072 30.1441 3.3783 4.0984 36.7070 82.0882 19.6847 3.0492 4.3451 21.3349 51.8165 5.2649 24.4301 27.5383 38.0599 78.3564 37.0507 79.4860 54.1972 82.4378 23.3710 92.0370 0.1771 0.1147 5.2822 14.1357 0.1359 13.5116 25.8330 1.4916 56.4850 15.0582 83.1816 176.0374 0.8804 9.1560 298.7989 28.7334 379.0915 23.8568 30.8384 14.4251 51.2327 1.7199 787.2900 111.7393 21.5900 52.8975 492.8530 84.2270 18.6518 33.2531 33.8597 29.2771 14.4126 45.5202 125.2262 43.5451 2.8051 81.7019 29.4152 56.8309 21.2930 25.1036 50.5954 79.9488 26.5318 19.6531 0.3621 9.2523 35.0542 27.4944 0.0652 1.0023 3.9387 3.3770 11.8022 34.2160 1.5225 11.4476 160.1183 386.2851 177.8665 15.7975 384.4465 431.7786 602.7177 169.0236 727.8667 114.9173 13.0172 16.0310 32.9600 33.9462 13.3127 14.0952 9.7626 34.6506 12.0001 7.8187 21.3991 32.0052 6.5248 42.4904 46.8321 55.0157 21.1584 2.2847 30.0736 18.1959 17.3007 99.8852 123.2576 68.8625 0.15 -0.10 0.02 -0.03 0.08 0.04 -0.04 0.05 0.07 0.02 0.03 0.01 -0.03 0.03 0.03 -0.03 -0.08 -0.06 -0.05 0.03 0.00 -0.08 0.06 -0.04 -0.00 -0.01 0.05 -0.02 0.10 0.05 -0.02 0.08 0.03 -0.04 0.02 -0.03 0.05 -0.06 -0.03 0.11 -0.13 -0.03 -0.01 0.12 0.03 -0.02 0.10 0.04 -0.03 0.08 0.06 0.00 0.16 0.03 0.00 0.04 0.01 -0.02 0.08 0.06 -0.00 0.01 -0.01 -0.03 0.04 0.03 -0.02 -0.11 -0.07 0.05 -0.03 -0.01 -0.05 -0.05 -0.06 -0.04 -0.15 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