Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 20-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (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 434.34179999999975 -1 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;3;4;5;6;7;8;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.065,-.672,-2.021;-3.202,3.283,1.186;5.457,.154,-1.527;.169,-1.588,2.448;2.52,.873,2.396;3.842,-.972,2.677;-2.851,-1.877,1.418;-4.328,-2.196,-1.296;1.498,-1.312,.519;-1.437,-1.345,-.379;-4.511,-.828,-1.048;-4.653,1.843,-.396;-5.275,4.119,-.253;1.059,-1.927,-.72;-.289,-2.173,-.009;3.352,-.193,-.435;4.666,.502,-.376;.442,-1.685,1.274;2.657,-.616,.648;2.857,-.363,-1.87;4.543,2.018,-.381;5.844,2.431,-1.023;6.028,1.354,-2.069;3.089,-.287,2.014;-2.594,-1.29,.38;-3.637,-.371,-.202;-3.689,1.049,.159;-2.811,1.62,1.03;-4.493,3.058,.079;-5.319,-2.611,-2.224;1.609,-2.845,-.959;-.564,-3.233,.034;5.249,.179,.494;3.389,-1.193,-2.349;3.045,.543,-2.454;4.412,2.435,.622;3.704,2.361,-.998;5.826,3.439,-1.445;6.654,2.38,-.285;-1.4,-.784,-1.226;5.486,1.597,-2.989;7.079,1.182,-2.316;-1.984,1.187,1.575;-6.319,-2.456,-1.808;-5.182,-3.677,-2.422;-5.213,-2.062,-3.165;-6.049,4.03,-.904;-5.117,5.043,.136; g16 /usr/local/g16/l1.exe "/home/sgervasoni/cefovecin_-1/geom/Gau-1088111.inp" -scrdir="/home/sgervasoni/cefovecin_-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 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 20 20 21 21 21 22 22 22 23 23 25 26 27 28 30 30 30 14 20 28 29 17 23 18 24 24 25 11 30 14 18 19 15 25 40 26 27 29 29 47 48 15 31 18 32 17 19 20 21 33 24 34 35 22 36 37 23 38 39 41 42 26 27 28 43 44 45 46 1.8077 1.8247 1.7155 1.7154 1.4393 1.4352 1.2092 1.3473 1.2148 1.2199 1.4023 1.4197 1.4512 1.3507 1.3581 1.463 1.3848 1.0166 1.2994 1.3667 1.3143 1.3592 1.0153 1.0149 1.5437 1.0965 1.5552 1.0959 1.4876 1.3546 1.5275 1.521 1.096 1.47 1.0961 1.0942 1.5084 1.0941 1.0965 1.5126 1.0929 1.097 1.0951 1.0932 1.507 1.4661 1.3622 1.0809 1.0941 1.0929 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 28 17 11 14 14 18 15 15 25 8 27 29 29 47 1 1 1 9 9 15 10 10 10 14 14 18 17 17 19 3 3 3 16 16 21 4 4 9 9 9 16 1 1 1 16 16 34 17 17 17 22 22 36 21 21 21 23 23 38 3 3 3 22 22 41 5 5 6 7 7 10 11 11 25 12 12 26 2 2 27 2 2 12 8 8 8 44 44 45 1 2 3 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 20 29 23 30 18 19 19 25 40 40 26 29 47 48 48 9 15 31 15 31 31 14 18 32 18 32 32 19 20 20 16 21 33 21 33 33 9 15 15 16 24 24 16 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 22 41 42 41 42 42 6 19 19 10 26 26 25 27 27 26 28 28 27 43 43 12 13 13 44 45 46 45 46 46 93.5127 89.1806 108.5717 108.0399 97.1057 123.8101 139.084 122.6466 119.6345 117.7187 111.7444 107.7245 121.7892 121.8355 116.3753 108.6171 116.4239 115.0053 86.4719 112.9012 113.889 118.589 113.5709 111.1263 85.3837 113.036 112.8971 124.5671 112.0548 123.3734 109.9226 106.4277 105.7364 113.2091 111.325 109.8392 134.1918 136.055 89.5989 121.4644 116.9864 121.486 114.5098 108.1962 105.3544 109.7276 110.7069 108.0816 101.8031 112.7402 112.0566 112.8977 109.5613 107.759 101.7881 113.7443 109.7427 113.0598 110.0177 108.3493 106.6059 107.8117 109.6489 111.2699 112.6566 108.7182 126.3349 109.3935 124.2715 128.556 118.4406 113.0033 120.1641 118.4963 121.3385 119.1919 118.0848 122.7233 108.5176 121.1217 130.3607 116.4926 119.2236 124.2838 110.3683 108.4248 110.3489 108.7627 110.1405 108.744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 14 29 29 28 28 23 23 23 17 17 17 30 11 11 11 18 18 18 19 19 19 14 14 19 19 14 14 18 18 25 25 25 40 40 40 15 15 40 40 8 8 29 29 27 27 47 47 48 48 1 1 1 9 9 9 31 31 31 10 10 14 14 32 32 19 19 19 20 20 20 17 17 20 20 17 17 17 19 19 19 3 3 3 16 16 16 33 33 33 9 9 16 16 17 17 17 36 36 36 37 37 37 21 21 21 38 38 38 39 39 39 7 7 10 10 11 11 25 25 12 12 26 26 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 20 20 20 28 28 29 29 17 17 17 23 23 23 11 30 30 30 14 14 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 15 15 25 25 25 25 26 26 27 27 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 9 15 31 16 34 35 27 43 12 13 16 21 33 22 41 42 26 44 45 46 1 15 31 1 15 31 4 15 4 15 16 24 16 24 14 18 32 14 18 32 7 26 7 26 25 27 26 28 2 13 2 12 2 12 10 18 32 10 18 32 10 18 32 4 9 4 9 4 9 3 21 33 3 21 33 9 24 9 24 1 34 35 1 34 35 22 36 37 22 36 37 22 36 37 5 6 5 6 23 38 39 23 38 39 23 38 39 3 41 42 3 41 42 3 41 42 11 27 11 27 12 28 12 28 2 43 2 43 60.9669 156.4117 -66.6386 -46.6679 76.0413 -168.5506 -0.0161 179.9835 -0.034 -179.955 133.9509 11.003 -105.7844 13.5662 -105.9998 135.7953 179.9588 -60.9741 179.9923 60.9929 126.3314 9.6069 -104.8751 -53.541 -170.2656 75.2524 174.6168 -9.5175 -5.545 170.3207 14.7065 -168.1432 -165.1003 12.05 -166.0364 -68.1182 60.4657 14.1521 112.0704 -119.3457 -0.0226 -179.9192 179.7922 -0.1044 0.0748 179.6971 179.9801 -0.0873 0.0716 179.9882 179.9853 0.0709 -0.0018 -179.9162 -2.9679 -117.3544 129.7015 106.09 -8.2964 -121.2406 -140.3878 105.2257 -7.7184 65.3848 -110.3434 -175.3697 8.9022 -62.287 121.9849 147.4411 -93.6967 30.6223 -33.3291 85.5331 -150.1479 -176.2089 6.7691 4.6459 -172.3761 -160.3228 77.8006 -41.4116 18.9177 -102.9589 137.829 -30.8556 -152.0926 86.1273 -151.7167 87.0463 -34.7337 83.1592 -38.0778 -159.8578 -87.0729 92.8269 90.0768 -90.0234 37.6135 159.547 -78.9009 158.741 -79.3255 42.2266 -81.1623 40.7712 162.3233 -32.4983 84.8004 -152.8108 -154.9028 -37.6041 84.7847 83.816 -158.8854 -36.4966 -90.283 90.1056 89.625 -89.9863 0.3327 -179.5966 179.9504 0.021 0.0637 -179.9359 179.9938 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 51 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00142 0.00245 0.00295 0.00405 0.00645 0.00711 0.00787 0.00865 0.01013 0.01125 0.01300 0.01403 0.01431 0.01531 0.01711 0.01750 0.01921 0.02041 0.02095 0.02144 0.02273 0.02365 0.02443 0.02648 0.02941 0.03237 0.03578 0.03719 0.03949 0.04409 0.04647 0.04834 0.05045 0.05184 0.05303 0.05376 0.05603 0.05916 0.06151 0.06357 0.06742 0.06753 0.07098 0.07424 0.07618 0.07804 0.08505 0.08650 0.09622 0.10160 0.10181 0.10732 0.11032 0.11285 0.11618 0.12088 0.12414 0.13978 0.15369 0.15731 0.15787 0.15878 0.16015 0.16020 0.16121 0.18274 0.18637 0.20401 0.21023 0.21427 0.22104 0.22580 0.23140 0.23581 0.23610 0.24572 0.24697 0.24871 0.24980 0.25025 0.25152 0.25403 0.25737 0.25864 0.26259 0.26661 0.26892 0.27429 0.28153 0.28898 0.30285 0.30459 0.30963 0.31613 0.32720 0.33301 0.33484 0.33716 0.34017 0.34046 0.34072 0.34123 0.34147 0.34263 0.34289 0.34328 0.34342 0.34393 0.34410 0.34469 0.34481 0.34518 0.35026 0.35896 0.36355 0.36915 0.38014 0.38723 0.40026 0.42493 0.44943 0.45150 0.45708 0.46330 0.47474 0.48223 0.49623 0.50337 0.51253 0.51669 0.58799 0.60261 0.60944 0.70834 0.93534 0.95290 1.00050 -4.65385189e-13 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 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 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 3.46618 3.48805 3.28958 3.36243 2.74431 2.71588 2.29326 2.37794 2.37123 2.31621 2.63497 2.70337 2.76331 2.61054 2.66788 2.71447 2.57623 1.91250 2.43698 2.62162 2.46324 2.57857 1.91216 1.90885 2.94542 2.06409 2.93355 2.06133 2.86489 2.55717 2.86830 2.90861 2.06415 2.92091 2.06696 2.06614 2.89726 2.06168 2.07219 2.89456 2.06625 2.07037 2.07905 2.07054 2.87674 2.77171 2.59212 2.04261 2.06817 2.06170 2.06830 1.63312 1.54146 1.92292 1.90754 1.65882 2.21635 2.32928 2.12917 2.06635 2.06622 1.94543 1.93276 2.00021 2.05924 1.99430 1.93122 2.04957 1.91247 1.53831 1.97937 2.02550 2.09213 2.02084 1.88411 1.48028 1.97488 1.99017 2.12600 1.98099 2.17603 1.91097 1.83829 1.90168 2.00469 1.90838 1.89684 2.34191 2.34430 1.59443 2.07549 2.00594 2.19988 2.03344 1.88870 1.82741 1.92990 1.91861 1.85542 1.78424 1.92535 1.93502 2.00084 1.92717 1.89011 1.77368 1.98311 1.92709 1.96454 1.92710 1.88711 1.85567 1.91147 1.89644 1.93782 1.97691 1.88460 2.24473 2.03704 2.00120 2.16751 2.11873 1.99646 2.13938 2.08589 2.05617 2.09549 2.02640 2.16130 1.92133 2.10171 2.25991 2.00281 2.10705 2.17173 1.93721 1.83910 1.93717 1.91741 1.91425 1.91752 0.94946 2.67742 -1.24579 -0.81529 1.37123 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0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 3.46618 3.48805 3.28958 3.36243 2.74431 2.71588 2.29326 2.37794 2.37123 2.31621 2.63497 2.70337 2.76331 2.61054 2.66788 2.71447 2.57623 1.91250 2.43698 2.62162 2.46324 2.57857 1.91216 1.90885 2.94542 2.06409 2.93355 2.06133 2.86489 2.55717 2.86830 2.90861 2.06415 2.92091 2.06696 2.06614 2.89726 2.06168 2.07219 2.89456 2.06625 2.07037 2.07905 2.07054 2.87674 2.77171 2.59212 2.04261 2.06817 2.06170 2.06830 1.63312 1.54146 1.92292 1.90754 1.65882 2.21635 2.32928 2.12917 2.06635 2.06622 1.94543 1.93276 2.00021 2.05924 1.99430 1.93122 2.04957 1.91247 1.53831 1.97937 2.02550 2.09213 2.02084 1.88411 1.48028 1.97488 1.99017 2.12600 1.98099 2.17603 1.91097 1.83829 1.90168 2.00469 1.90838 1.89684 2.34191 2.34430 1.59443 2.07549 2.00594 2.19988 2.03344 1.88869 1.82741 1.92990 1.91861 1.85542 1.78424 1.92535 1.93503 2.00084 1.92717 1.89011 1.77368 1.98311 1.92709 1.96454 1.92710 1.88711 1.85567 1.91147 1.89644 1.93782 1.97691 1.88460 2.24473 2.03704 2.00120 2.16751 2.11873 1.99646 2.13938 2.08589 2.05617 2.09549 2.02640 2.16130 1.92133 2.10171 2.25991 2.00281 2.10705 2.17173 1.93721 1.83910 1.93717 1.91741 1.91425 1.91752 0.94946 2.67741 -1.24579 -0.81530 1.37123 -2.93839 0.00508 3.12536 -0.00390 -3.08745 2.36485 0.20039 -1.83193 0.22174 -1.87326 2.35508 -3.13432 -1.06928 3.13918 1.06433 1.96068 -0.11115 -2.16533 -0.80705 -2.87888 1.35013 -2.95882 0.11158 -0.23081 2.83959 0.21583 -2.86411 -2.40079 0.80246 2.49629 -2.05368 0.20109 -0.86998 0.86323 3.11800 -0.15184 2.95657 -3.06877 0.03965 -0.07632 3.13012 -3.14129 0.00273 0.00149 3.08259 -2.89418 0.31132 -0.46745 2.73805 0.17689 -1.86244 2.43203 2.13823 0.09889 -1.88982 -2.13346 2.11039 0.12168 0.85779 -2.21244 2.96556 -0.10467 -1.34426 1.86870 2.47106 -1.74863 0.38877 -0.65224 1.41126 -2.73453 -3.11324 -0.04081 0.00794 3.08038 -2.73949 1.37814 -0.66518 0.42101 -1.74455 2.49532 -0.53521 -2.67067 1.51885 -2.63918 1.50855 -0.58511 1.50040 -0.63505 -2.72872 -2.54511 0.61639 0.66323 -2.45845 0.64785 2.76255 -1.39706 2.73100 -1.43748 0.68610 -1.41182 0.70288 2.82646 -0.54798 1.52983 -2.62949 -2.67559 -0.59777 1.52609 1.49691 -2.70846 -0.58459 -1.31407 1.76372 1.85968 -1.34572 0.08349 -3.06073 -2.99633 0.14264 -0.00562 -3.12341 3.13850 0.02072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000125 0.000029 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.194068e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 20 20 21 21 21 22 22 22 23 23 25 26 27 28 30 30 30 14 20 28 29 17 23 18 24 24 25 11 30 14 18 19 15 25 40 26 27 29 29 47 48 15 31 18 32 17 19 20 21 33 24 34 35 22 36 37 23 38 39 41 42 26 27 28 43 44 45 46 1.8342 1.8458 1.7408 1.7793 1.4522 1.4372 1.2135 1.2584 1.2548 1.2257 1.3944 1.4306 1.4623 1.3814 1.4118 1.4364 1.3633 1.0121 1.2896 1.3873 1.3035 1.3645 1.0119 1.0101 1.5586 1.0923 1.5524 1.0908 1.516 1.3532 1.5178 1.5392 1.0923 1.5457 1.0938 1.0934 1.5332 1.091 1.0966 1.5317 1.0934 1.0956 1.1002 1.0957 1.5223 1.4667 1.3717 1.0809 1.0944 1.091 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 28 17 11 14 14 18 15 15 25 8 27 29 29 47 1 1 1 9 9 15 10 10 10 14 14 18 17 17 19 3 3 3 16 16 21 4 4 9 9 9 16 1 1 1 16 16 34 17 17 17 22 22 36 21 21 21 23 23 38 3 3 3 22 22 41 5 5 6 7 7 10 11 11 25 12 12 26 2 2 27 2 2 12 8 8 8 44 44 45 1 2 3 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 20 29 23 30 18 19 19 25 40 40 26 29 47 48 48 9 15 31 15 31 31 14 18 32 18 32 32 19 20 20 16 21 33 21 33 33 9 15 15 16 24 24 16 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 22 41 42 41 42 42 6 19 19 10 26 26 25 27 27 26 28 28 27 43 43 12 13 13 44 45 46 45 46 46 93.5707 88.3193 110.1751 109.294 95.0434 126.9875 133.4579 121.9924 118.3932 118.386 111.465 110.739 114.6039 117.9857 114.2651 110.6507 117.4314 109.5765 88.1384 113.4093 116.0528 119.8702 115.7859 107.9517 84.8137 113.1525 114.0282 121.8109 113.5025 124.6775 109.4904 105.3262 108.9585 114.8601 109.342 108.6811 134.1817 134.3187 91.354 118.9169 114.9321 126.0441 116.5076 108.2143 104.7029 110.5752 109.9282 106.308 102.2295 110.3145 110.8688 114.6398 110.419 108.2952 101.6246 113.6238 110.4141 112.5597 110.4146 108.1237 106.3218 109.5193 108.6582 111.0291 113.2686 107.9794 128.6138 116.7139 114.6605 124.189 121.3943 114.3889 122.5772 119.5128 117.8101 120.0626 116.1041 123.8332 110.0841 120.4191 129.4832 114.7525 120.7252 124.4309 110.9942 105.3726 110.9918 109.8592 109.6786 109.866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 14 29 29 28 28 23 23 23 17 17 17 30 11 11 11 18 18 18 19 19 19 14 14 19 19 14 14 18 18 25 25 25 40 40 40 15 15 40 40 8 8 29 29 27 27 47 47 48 48 1 1 1 9 9 9 31 31 31 10 10 14 14 32 32 19 19 19 20 20 20 17 17 20 20 17 17 17 19 19 19 3 3 3 16 16 16 33 33 33 9 9 16 16 17 17 17 36 36 36 37 37 37 21 21 21 38 38 38 39 39 39 7 7 10 10 11 11 25 25 12 12 26 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 14 14 14 20 20 20 28 28 29 29 17 17 17 23 23 23 11 30 30 30 14 14 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 15 15 25 25 25 25 26 26 27 27 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 9 15 31 16 34 35 27 43 12 13 16 21 33 22 41 42 26 44 45 46 1 15 31 1 15 31 4 15 4 15 16 24 16 24 14 18 32 14 18 32 7 26 7 26 25 27 26 28 2 13 2 12 2 12 10 18 32 10 18 32 10 18 32 4 9 4 9 4 9 3 21 33 3 21 33 9 24 9 24 1 34 35 1 34 35 22 36 37 22 36 37 22 36 37 5 6 5 6 23 38 39 23 38 39 23 38 39 3 41 42 3 41 42 3 41 42 11 27 11 27 12 28 12 28 2 43 2 54.4003 153.4046 -71.3783 -46.7128 78.5659 -168.3574 0.2908 179.0698 -0.2233 -176.8981 135.4956 11.4811 -104.9618 12.7048 -107.3296 134.9365 -179.5834 -61.2652 179.8618 60.9818 112.3384 -6.3686 -124.0641 -46.2407 -164.9477 77.3568 -169.528 6.3928 -13.2242 162.6966 12.3663 -164.1011 -137.5551 45.9775 143.0261 -117.6684 11.5205 -49.8468 49.4587 178.6477 -8.6998 169.3992 -175.8278 2.2711 -4.3728 179.3427 -179.9829 0.1564 0.0852 176.6195 -165.8242 17.8372 -26.7829 156.8785 10.1352 -106.7101 139.3449 122.5114 5.6661 -108.2789 -122.2381 120.9166 6.9716 49.1477 -126.7635 169.9138 -5.9974 -77.0204 107.0684 141.5815 -100.1889 22.275 -37.3702 80.8594 -156.6767 -178.3757 -2.3381 0.4553 176.4928 -156.9614 78.9614 -38.112 24.1219 -99.9553 142.9713 -30.6655 -153.018 87.0239 -151.2139 86.4337 -33.5245 85.9667 -36.3857 -156.3439 -145.8246 35.3159 38.0 -140.8594 37.1188 158.2824 -80.0453 156.475 -82.3614 39.3108 -80.8913 40.2723 161.9445 -31.3973 87.653 -150.6587 -153.3003 -34.2501 87.4382 85.7665 -155.1832 -33.4949 -75.291 101.0534 106.5512 -77.1044 4.7841 -175.3665 -171.6763 8.173 -0.3223 -178.958 179.8229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.34179999999975 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2.15094 2.16410 2.16608 2.17262 2.18064 2.18736 2.20890 2.21984 2.22459 2.23493 2.24061 2.24472 2.26106 2.26943 2.28248 2.28577 2.30164 2.31741 2.32947 2.34103 2.35901 2.36325 2.37314 2.38180 2.38584 2.39570 2.40292 2.42458 2.43128 2.44108 2.44508 2.45221 2.46115 2.46273 2.46983 2.47785 2.49062 2.49909 2.51830 2.52945 2.53534 2.54281 2.55686 2.55933 2.57230 2.57811 2.58533 2.59310 2.60295 2.61058 2.61759 2.62489 2.64223 2.64717 2.65697 2.66576 2.66985 2.69031 2.69663 2.70346 2.71710 2.73702 2.74321 2.74893 2.75668 2.76210 2.76738 2.78310 2.79581 2.80282 2.80842 2.81571 2.82382 2.83330 2.84379 2.86531 2.87663 2.88714 2.88853 2.89389 2.90781 2.93070 2.94675 2.95085 2.95563 2.97558 2.98579 3.00237 3.00757 3.02968 3.03982 3.07595 3.08387 3.09989 3.13217 3.14060 3.18403 3.22247 3.24148 3.25159 3.29004 3.30050 3.30663 3.31164 3.31261 3.32103 3.40606 3.42661 3.44168 3.44704 3.45094 3.46184 3.46648 3.50338 3.50569 3.51901 3.52332 3.83897 3.90472 3.94455 3.94813 4.00455 4.03550 4.05312 4.11908 4.12657 4.16859 4.17389 4.19424 4.23538 4.26090 4.29318 4.31203 4.36537 4.38312 4.39639 4.41897 4.45142 4.47771 4.48797 4.51513 4.59984 4.63457 4.66474 4.70850 4.78309 4.95310 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 S S 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 H H H H H H H H H H H H H H H H H H 0.057965 0.232469 -0.563891 -0.519246 -0.636065 -0.642935 -0.529536 -0.398144 -0.481811 -0.491973 -0.228492 -0.521047 -0.626409 -0.066463 -0.066644 0.025726 0.173707 0.597958 0.192955 -0.385870 -0.213358 -0.229346 0.076521 0.480617 0.548390 0.181517 0.314858 -0.364271 0.292405 -0.062562 0.167828 0.175044 0.099437 0.165989 0.153722 0.116895 0.103457 0.108821 0.113117 0.303648 0.093683 0.100186 0.159778 0.123032 0.132835 0.122439 0.304250 0.308813 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.7735 3.4377 -13.9764 19.2437 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;3;4;5;6;7;8;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1331,-.7784,-1.7991;-4.1486,2.7565,1.9763;5.6887,-.2952,-1.4307;.1319,.1983,2.4284;4.1497,1.2015,2.2488;3.1541,-.6179,3.1586;-3.0676,-2.3328,.7478;-4.0788,-1.8868,-2.0746;1.6085,-.8647,.8769;-1.5049,-.8774,-.076;-4.5324,-.7012,-1.4977;-5.2637,1.599,-.079;-6.3131,3.6221,.5361;.9711,-1.6388,-.1874;-.3782,-1.4833,.5772;3.5244,-.1564,-.3476;4.9094,.4502,-.4581;.429,-.5585,1.5275;2.8827,-.2578,.8394;2.9698,-.6442,-1.6736;4.9396,1.9099,-.9452;6.302,1.9911,-1.6436;6.398,.608,-2.2947;3.4472,.1579,2.2169;-2.7798,-1.3145,.1292;-3.8567,-.402,-.4408;-4.1777,.823,.2992;-3.4604,1.2737,1.3781;-5.3807,2.6391,.698;-4.8516,-2.1689,-3.245;1.3582,-2.6565,-.2752;-.7173,-2.4102,1.0417;5.407,.395,.5128;3.4022,-1.6135,-1.938;3.2528,.0464,-2.4727;4.8187,2.5928,-.103;4.1308,2.0996,-1.661;6.3733,2.8035,-2.3719;7.1019,2.123,-.9066;-1.3699,.0095,-.5445;5.9307,.6072,-3.2907;7.4284,.2518,-2.4042;-2.5786,.8536,1.8411;-5.9085,-2.3023,-2.9942;-4.4447,-3.0997,-3.6428;-4.7465,-1.3703,-3.986;-7.095,3.368,-.0539;-6.5646,4.1745,1.3435; Gaussian 16 GINC-SANTANA 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 0 434.34179999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;3;4;5;6;7;8;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1331,-.7784,-1.7991;-4.1486,2.7565,1.9763;5.6887,-.2952,-1.4307;.1319,.1983,2.4284;4.1497,1.2015,2.2488;3.1541,-.6179,3.1586;-3.0676,-2.3328,.7478;-4.0788,-1.8868,-2.0746;1.6085,-.8647,.8769;-1.5049,-.8774,-.076;-4.5324,-.7012,-1.4977;-5.2637,1.599,-.079;-6.3131,3.6221,.5361;.9711,-1.6388,-.1874;-.3782,-1.4833,.5772;3.5244,-.1564,-.3477;4.9094,.4502,-.4581;.429,-.5585,1.5275;2.8827,-.2578,.8394;2.9698,-.6442,-1.6736;4.9396,1.9099,-.9452;6.302,1.9911,-1.6436;6.398,.608,-2.2947;3.4472,.1579,2.2169;-2.7798,-1.3145,.1292;-3.8567,-.402,-.4408;-4.1777,.823,.2992;-3.4604,1.2737,1.3781;-5.3807,2.6391,.698;-4.8516,-2.1689,-3.245;1.3582,-2.6565,-.2752;-.7173,-2.4102,1.0417;5.407,.395,.5128;3.4022,-1.6135,-1.938;3.2528,.0464,-2.4727;4.8187,2.5928,-.103;4.1308,2.0996,-1.661;6.3733,2.8035,-2.3719;7.1019,2.123,-.9066;-1.3699,.0095,-.5445;5.9307,.6072,-3.2907;7.4284,.2518,-2.4042;-2.5786,.8536,1.8411;-5.9085,-2.3023,-2.9942;-4.4447,-3.0997,-3.6428;-4.7465,-1.3703,-3.986;-7.095,3.368,-.0539;-6.5646,4.1745,1.3435; 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 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 20 20 21 21 21 22 22 22 23 23 25 26 27 28 30 30 30 14 20 28 29 17 23 18 24 24 25 11 30 14 18 19 15 25 40 26 27 29 29 47 48 15 31 18 32 17 19 20 21 33 24 34 35 22 36 37 23 38 39 41 42 26 27 28 43 44 45 46 1.8342 1.8458 1.7408 1.7793 1.4522 1.4372 1.2135 1.2584 1.2548 1.2257 1.3944 1.4306 1.4623 1.3814 1.4118 1.4364 1.3633 1.0121 1.2896 1.3873 1.3035 1.3645 1.0119 1.0101 1.5586 1.0923 1.5524 1.0908 1.516 1.3532 1.5178 1.5392 1.0923 1.5457 1.0938 1.0934 1.5332 1.091 1.0966 1.5317 1.0934 1.0956 1.1002 1.0957 1.5223 1.4667 1.3717 1.0809 1.0944 1.091 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 28 17 11 14 14 18 15 15 25 8 27 29 29 47 1 1 1 9 9 15 10 10 10 14 14 18 17 17 19 3 3 3 16 16 21 4 4 9 9 9 16 1 1 1 16 16 34 17 17 17 22 22 36 21 21 21 23 23 38 3 3 3 22 22 41 5 5 6 7 7 10 11 11 25 12 12 26 2 2 27 2 2 12 8 8 8 44 44 45 1 2 3 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 20 29 23 30 18 19 19 25 40 40 26 29 47 48 48 9 15 31 15 31 31 14 18 32 18 32 32 19 20 20 16 21 33 21 33 33 9 15 15 16 24 24 16 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 22 41 42 41 42 42 6 19 19 10 26 26 25 27 27 26 28 28 27 43 43 12 13 13 44 45 46 45 46 46 93.5707 88.3193 110.1751 109.294 95.0434 126.9875 133.4579 121.9924 118.3932 118.386 111.465 110.739 114.6039 117.9857 114.2651 110.6507 117.4314 109.5765 88.1384 113.4093 116.0528 119.8702 115.7859 107.9517 84.8137 113.1525 114.0282 121.8109 113.5025 124.6775 109.4904 105.3262 108.9585 114.8601 109.342 108.6811 134.1817 134.3187 91.354 118.9169 114.9321 126.0441 116.5076 108.2143 104.7029 110.5752 109.9282 106.308 102.2295 110.3145 110.8688 114.6398 110.419 108.2952 101.6246 113.6238 110.4141 112.5597 110.4146 108.1237 106.3218 109.5193 108.6582 111.0291 113.2686 107.9794 128.6138 116.7139 114.6605 124.189 121.3943 114.3889 122.5772 119.5128 117.8101 120.0626 116.1041 123.8332 110.0841 120.4191 129.4832 114.7525 120.7252 124.4309 110.9942 105.3726 110.9918 109.8592 109.6786 109.866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 20 14 14 14 29 29 28 28 23 23 23 17 17 17 30 11 11 11 18 18 18 19 19 19 14 14 19 19 14 14 18 18 25 25 25 40 40 40 15 15 40 40 8 8 29 29 27 27 47 47 48 48 1 1 1 9 9 9 31 31 31 10 10 14 14 32 32 19 19 19 20 20 20 17 17 20 20 17 17 17 19 19 19 3 3 3 16 16 16 33 33 33 9 9 16 16 17 17 17 36 36 36 37 37 37 21 21 21 38 38 38 39 39 39 7 7 10 10 11 11 25 25 12 12 26 26 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 20 20 20 28 28 29 29 17 17 17 23 23 23 11 30 30 30 14 14 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 15 15 25 25 25 25 26 26 27 27 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 9 15 31 16 34 35 27 43 12 13 16 21 33 22 41 42 26 44 45 46 1 15 31 1 15 31 4 15 4 15 16 24 16 24 14 18 32 14 18 32 7 26 7 26 25 27 26 28 2 13 2 12 2 12 10 18 32 10 18 32 10 18 32 4 9 4 9 4 9 3 21 33 3 21 33 9 24 9 24 1 34 35 1 34 35 22 36 37 22 36 37 22 36 37 5 6 5 6 23 38 39 23 38 39 23 38 39 3 41 42 3 41 42 3 41 42 11 27 11 27 12 28 12 28 2 43 2 43 54.4003 153.4046 -71.3783 -46.7128 78.5659 -168.3574 0.2908 179.0698 -0.2233 -176.8981 135.4956 11.4811 -104.9618 12.7048 -107.3296 134.9365 -179.5834 -61.2652 179.8618 60.9818 112.3384 -6.3686 -124.0641 -46.2407 -164.9477 77.3568 -169.528 6.3928 -13.2242 162.6966 12.3663 -164.1011 -137.5551 45.9775 143.0261 -117.6684 11.5205 -49.8468 49.4587 178.6477 -8.6998 169.3992 -175.8278 2.2711 -4.3728 179.3427 -179.9829 0.1564 0.0852 176.6195 -165.8242 17.8372 -26.7829 156.8785 10.1352 -106.7101 139.3449 122.5114 5.6661 -108.2789 -122.2381 120.9166 6.9716 49.1477 -126.7635 169.9138 -5.9974 -77.0204 107.0684 141.5815 -100.1889 22.275 -37.3702 80.8594 -156.6767 -178.3757 -2.3381 0.4553 176.4928 -156.9614 78.9614 -38.112 24.1219 -99.9553 142.9713 -30.6655 -153.018 87.0239 -151.2139 86.4337 -33.5245 85.9667 -36.3857 -156.3439 -145.8246 35.3159 38.0 -140.8594 37.1188 158.2824 -80.0453 156.475 -82.3614 39.3108 -80.8913 40.2723 161.9445 -31.3973 87.653 -150.6587 -153.3003 -34.2501 87.4382 85.7665 -155.1832 -33.4949 -75.291 101.0534 106.5512 -77.1044 4.7841 -175.3665 -171.6763 8.173 -0.3223 -178.958 179.8229 1.1872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00146 0.00233 0.00305 0.00308 0.00371 0.00384 0.00478 0.00548 0.00603 0.00783 0.00959 0.00977 0.01146 0.01383 0.01438 0.01483 0.01587 0.01911 0.02041 0.02077 0.02257 0.02339 0.02368 0.02419 0.03240 0.03253 0.03423 0.03538 0.04057 0.04183 0.04232 0.04356 0.04561 0.04751 0.04902 0.04972 0.05304 0.05372 0.05468 0.05597 0.05730 0.05908 0.06212 0.06422 0.06682 0.07124 0.07699 0.08175 0.08532 0.08594 0.09012 0.09111 0.09426 0.09756 0.09891 0.10469 0.10689 0.12015 0.12069 0.12314 0.13013 0.13048 0.13550 0.15026 0.15274 0.15987 0.16442 0.17361 0.17471 0.17530 0.17651 0.17722 0.18498 0.18785 0.19048 0.19161 0.19357 0.19599 0.19951 0.20873 0.21353 0.21420 0.21578 0.22170 0.22510 0.23222 0.23401 0.23528 0.24289 0.24816 0.26217 0.26861 0.27449 0.28157 0.28202 0.28573 0.29592 0.30101 0.31581 0.32306 0.32824 0.33068 0.33249 0.33407 0.33571 0.33584 0.33631 0.34043 0.34142 0.34178 0.34396 0.34457 0.34647 0.34744 0.34945 0.35038 0.35919 0.36810 0.37143 0.37643 0.38064 0.39618 0.42541 0.45188 0.45602 0.46556 0.47129 0.47276 0.47514 0.49188 0.58692 0.58824 0.60230 0.70184 0.75901 0.81857 0.83755 Angle between quadratic step and forces= 78.86 degrees. 1 2 0.00001578 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 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 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 3.46618 3.48805 3.28958 3.36243 2.74431 2.71588 2.29326 2.37794 2.37123 2.31621 2.63497 2.70337 2.76331 2.61054 2.66788 2.71447 2.57623 1.91250 2.43698 2.62162 2.46324 2.57857 1.91216 1.90885 2.94542 2.06409 2.93355 2.06133 2.86489 2.55717 2.86830 2.90861 2.06415 2.92091 2.06696 2.06614 2.89726 2.06168 2.07219 2.89456 2.06625 2.07037 2.07905 2.07054 2.87674 2.77171 2.59212 2.04261 2.06817 2.06170 2.06830 1.63312 1.54146 1.92292 1.90754 1.65882 2.21635 2.32928 2.12917 2.06635 2.06622 1.94543 1.93276 2.00021 2.05924 1.99430 1.93122 2.04957 1.91247 1.53831 1.97937 2.02550 2.09213 2.02084 1.88411 1.48028 1.97488 1.99017 2.12600 1.98099 2.17603 1.91097 1.83829 1.90168 2.00469 1.90838 1.89684 2.34191 2.34430 1.59443 2.07549 2.00594 2.19988 2.03344 1.88870 1.82741 1.92990 1.91861 1.85542 1.78424 1.92535 1.93502 2.00084 1.92717 1.89011 1.77368 1.98311 1.92709 1.96454 1.92710 1.88711 1.85567 1.91147 1.89644 1.93782 1.97691 1.88460 2.24473 2.03704 2.00120 2.16751 2.11873 1.99646 2.13938 2.08589 2.05617 2.09549 2.02640 2.16130 1.92133 2.10171 2.25991 2.00281 2.10705 2.17173 1.93721 1.83910 1.93717 1.91741 1.91425 1.91752 0.94946 2.67742 -1.24579 -0.81529 1.37123 -2.93839 0.00508 3.12536 -0.00390 -3.08745 2.36484 0.20038 -1.83193 0.22174 -1.87325 2.35509 -3.13432 -1.06928 3.13918 1.06433 1.96067 -0.11115 -2.16533 -0.80705 -2.87888 1.35013 -2.95882 0.11158 -0.23081 2.83959 0.21583 -2.86411 -2.40079 0.80246 2.49628 -2.05370 0.20107 -0.86999 0.86322 3.11799 -0.15184 2.95657 -3.06877 0.03964 -0.07632 3.13012 -3.14129 0.00273 0.00149 3.08259 -2.89418 0.31132 -0.46745 2.73805 0.17689 -1.86244 2.43203 2.13823 0.09889 -1.88982 -2.13346 2.11039 0.12168 0.85779 -2.21244 2.96556 -0.10467 -1.34426 1.86870 2.47106 -1.74863 0.38877 -0.65223 1.41126 -2.73452 -3.11324 -0.04081 0.00795 3.08038 -2.73949 1.37814 -0.66518 0.42101 -1.74455 2.49532 -0.53521 -2.67067 1.51885 -2.63918 1.50855 -0.58511 1.50040 -0.63505 -2.72872 -2.54512 0.61638 0.66323 -2.45846 0.64785 2.76255 -1.39705 2.73100 -1.43748 0.68610 -1.41182 0.70288 2.82647 -0.54799 1.52983 -2.62949 -2.67560 -0.59778 1.52609 1.49691 -2.70846 -0.58460 -1.31408 1.76372 1.85967 -1.34573 0.08350 -3.06072 -2.99632 0.14265 -0.00562 -3.12341 3.13850 0.02072 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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7.327388 8.523900 4.579843 3.368100 7.864082 5.645233 4.894723 2.211262 1.093411 2.197006 6.051331 10.343763 10.892958 11.062578 10.635014 12.149430 12.307893 7.704485 9.439915 3.880253 5.340927 4.165274 2.758472 2.455501 0.000000 6.696323 11.631289 2.849503 7.962973 4.418358 6.294738 11.225413 11.935316 6.502668 9.152599 11.986737 12.404350 13.575448 7.228808 8.435594 4.278637 2.794039 7.592334 5.149648 5.031932 2.173173 1.095591 2.171923 5.193740 10.513713 11.255365 11.418126 10.839876 12.595946 12.914091 7.498842 9.245853 2.805991 5.358419 4.645496 2.465700 3.065455 1.772328 0.000000 2.908583 4.649929 7.120553 3.336111 6.299966 5.879908 3.168326 3.643483 3.414093 1.012054 3.378530 4.231407 6.217240 2.885294 2.114280 4.901084 6.295372 2.802185 4.480074 4.531570 6.601671 7.999607 7.985152 5.554483 2.048086 2.522679 3.042581 3.108782 4.954323 4.915198 3.823873 2.965930 6.869705 5.229613 5.008836 6.720718 5.989474 8.432303 8.739021 0.000000 5.211666 11.573807 2.081466 8.154885 5.849028 7.127659 10.291863 10.387013 6.181954 8.235691 10.695920 11.688175 13.177460 6.266825 7.689810 3.877475 3.015196 7.405597 5.205394 3.598334 2.860183 2.183129 1.100183 6.058300 9.553119 10.243687 10.729107 10.508733 12.164984 11.134020 6.375950 8.489409 3.845185 3.626934 2.855704 3.916690 2.850030 2.421504 3.058253 7.822919 0.000000 6.407625 12.628908 2.067260 8.751966 5.770859 7.069026 11.259700 11.708894 6.773711 9.300512 12.032851 12.973462 14.451091 7.084175 8.534771 4.431404 3.189400 8.068878 5.607527 4.606067 3.327530 2.207425 1.095681 6.100293 10.633863 11.473232 11.930464 11.572157 13.393901 12.544468 7.059622 9.236481 3.551838 4.461695 4.181222 4.193647 3.852377 2.761453 2.418844 8.995980 1.776262 0.000000 5.448966 2.470633 8.965073 2.849744 6.749563 6.063375 3.404051 5.009321 4.627583 2.797290 4.169195 3.384072 4.828486 4.788262 3.449694 6.561796 7.843400 3.337390 5.662502 6.736561 8.087144 9.607393 9.886602 6.077449 2.769827 2.901237 2.221575 1.080903 3.513745 6.337978 5.683093 3.841370 8.108266 7.492523 7.298287 7.843748 7.670314 10.084046 10.142667 2.804418 9.940027 10.886909 0.000000 7.303106 7.307168 11.872988 8.493781 11.871498 11.082649 4.698406 2.089531 8.576622 5.471526 2.587841 4.912711 6.908292 7.459746 6.634037 10.029393 11.447063 7.978166 9.806166 9.127807 11.816164 13.013625 12.665316 10.988071 4.529956 3.786970 4.859024 6.156127 6.190972 1.094428 7.766771 6.576404 12.149654 9.395722 9.471921 12.140607 11.042761 13.315362 13.900081 5.651882 12.195088 13.592057 6.665478 0.000000 6.316644 8.121402 10.744477 8.287437 11.272711 10.495713 4.665027 2.016012 7.878113 5.128598 3.219027 5.953974 8.132421 6.588253 6.079295 9.111931 10.499674 7.546052 9.047444 8.054884 10.974403 12.058405 11.538166 10.355197 4.492994 4.228040 5.567649 6.730866 7.256201 1.091007 6.723834 6.026063 11.248847 8.166341 8.397500 11.434403 10.222528 12.389176 12.964847 5.359129 11.023346 12.399045 7.013165 1.788663 0.000000 6.301046 7.275773 10.797166 8.209995 11.163720 10.678519 5.114151 2.089554 8.018124 5.102799 2.585585 4.934490 6.915696 6.869718 6.318071 9.116956 10.440165 7.605524 9.095381 8.087960 10.668939 11.783719 11.444444 10.389814 4.561386 3.781238 4.847403 6.117016 6.198152 1.094495 7.258854 6.526387 11.244915 8.405671 8.263519 11.057905 9.810867 11.986484 12.730705 5.014843 10.881048 12.383911 6.603089 1.789532 1.788793 0.000000 9.377646 3.630033 13.369286 8.272668 11.680709 11.456482 7.025831 6.387020 9.722879 7.019507 5.020970 2.546323 1.011873 9.494668 8.309588 11.192817 12.360531 8.633050 10.653548 10.955409 12.155294 13.561072 13.953524 11.251637 6.370319 4.984907 3.887489 4.432553 2.008859 6.772962 10.382639 8.675456 12.863099 11.770999 11.133732 11.938994 11.410998 13.677965 14.276899 6.655613 13.702845 15.038743 5.505565 6.496587 7.857224 6.590013 0.000000 9.677925 2.872040 13.334877 7.863261 11.155946 10.987035 7.411412 7.389320 9.613148 7.289577 5.997885 3.216969 1.010118 9.639817 8.418436 11.108788 12.197127 8.446698 10.447531 11.100808 11.946269 13.388072 13.927933 10.822798 6.777092 5.608991 4.245054 4.248837 2.043483 8.014147 10.585506 8.811413 12.581515 11.983602 11.313086 11.583381 11.301565 13.530492 14.001677 6.920787 13.796195 15.007937 5.211955 7.822707 9.070347 7.902743 1.698328 0.000000 0.2198941 0.0644880 0.0590045 1 -2180.21960198 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.07D-14 1.00D-09 XBig12= 3.13D+02 7.61D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.07D-14 1.00D-09 XBig12= 7.69D+01 1.66D+00. 144 vectors produced by pass 2 Test12= 5.07D-14 1.00D-09 XBig12= 8.16D-01 1.03D-01. 144 vectors produced by pass 3 Test12= 5.07D-14 1.00D-09 XBig12= 4.89D-03 6.65D-03. 144 vectors produced by pass 4 Test12= 5.07D-14 1.00D-09 XBig12= 1.05D-05 2.60D-04. 124 vectors produced by pass 5 Test12= 5.07D-14 1.00D-09 XBig12= 1.38D-08 1.03D-05. 44 vectors produced by pass 6 Test12= 5.07D-14 1.00D-09 XBig12= 1.62D-11 3.00D-07. 3 vectors produced by pass 7 Test12= 5.07D-14 1.00D-09 XBig12= 1.81D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 891 with 147 vectors. Isotropic polarizability for W= 0.000000 359.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT18087S 2025-11-20T18:36:23.000 -19.13670 -19.06222 -19.06050 -14.39521 -14.38486 -14.37960 -14.36410 -14.33038 -10.31320 -10.30027 -10.29609 -10.26367 -10.25266 -10.25083 -10.24645 -10.24114 -10.23219 -10.22668 -10.22362 -10.22323 -10.22131 -10.21586 -10.19557 -10.18098 -10.17800 -7.97992 -7.94255 -5.94406 -5.94053 -5.93640 -5.90727 -5.90448 -5.89717 -1.09636 -1.05789 -1.05123 -1.01928 -0.99784 -0.98657 -0.98264 -0.94231 -0.91518 -0.90809 -0.88117 -0.82491 -0.80399 -0.79681 -0.77586 -0.75673 -0.74623 -0.70580 -0.68686 -0.68404 -0.65588 -0.62009 -0.61084 -0.60990 -0.59855 -0.58869 -0.57497 -0.55692 -0.54972 -0.53904 -0.51775 -0.51152 -0.50409 -0.49575 -0.49039 -0.48334 -0.47897 -0.47560 -0.46843 -0.45260 -0.45154 -0.44686 -0.43712 -0.43264 -0.42865 -0.42347 -0.41900 -0.41353 -0.40938 -0.40122 -0.39773 -0.39112 -0.38956 -0.38348 -0.37952 -0.37777 -0.37250 -0.36863 -0.36066 -0.35623 -0.34530 -0.33388 -0.33327 -0.32270 -0.31283 -0.30924 -0.30064 -0.29406 -0.29223 -0.28383 -0.26607 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0.78178 0.78599 0.79896 0.80338 0.80985 0.81436 0.81926 0.82899 0.83317 0.83530 0.84020 0.84473 0.84551 0.84898 0.85288 0.85439 0.85899 0.86160 0.86321 0.86840 0.87701 0.88740 0.89210 0.89934 0.90564 0.90670 0.91320 0.91772 0.92154 0.92669 0.92860 0.93024 0.93754 0.94847 0.94954 0.96172 0.96516 0.97224 0.97619 0.98439 0.99468 1.00212 1.01040 1.01347 1.01593 1.02790 1.03045 1.03978 1.05515 1.05834 1.06193 1.08040 1.09098 1.09442 1.10083 1.11350 1.12048 1.12815 1.14517 1.15431 1.16097 1.16759 1.17797 1.19624 1.20997 1.22021 1.22578 1.23513 1.26291 1.27147 1.27992 1.29310 1.29847 1.31376 1.31749 1.33189 1.35010 1.36492 1.37124 1.38048 1.38580 1.39108 1.41057 1.41580 1.41653 1.42139 1.43654 1.46652 1.47507 1.47816 1.48849 1.51675 1.52502 1.53882 1.54773 1.55092 1.56867 1.57760 1.58119 1.59130 1.61833 1.61967 1.63083 1.64453 1.64851 1.65934 1.66259 1.67126 1.68055 1.68273 1.69984 1.71193 1.71632 1.72356 1.74181 1.74481 1.76387 1.77087 1.78188 1.79293 1.80253 1.80634 1.81681 1.82259 1.82550 1.83286 1.84339 1.85999 1.86767 1.87174 1.87749 1.88098 1.89164 1.89415 1.90459 1.91199 1.92189 1.92817 1.92896 1.93317 1.93848 1.95009 1.95851 1.96786 1.97410 1.97594 1.98781 1.98885 2.00350 2.00537 2.01717 2.02198 2.02666 2.02684 2.03710 2.04244 2.04770 2.05819 2.06853 2.07299 2.07574 2.08953 2.10009 2.10406 2.12148 2.12309 2.13289 2.13437 2.14953 2.15094 2.16410 2.16608 2.17262 2.18064 2.18736 2.20890 2.21984 2.22459 2.23493 2.24061 2.24472 2.26106 2.26943 2.28248 2.28577 2.30164 2.31741 2.32947 2.34103 2.35901 2.36325 2.37314 2.38180 2.38584 2.39570 2.40292 2.42458 2.43128 2.44108 2.44508 2.45221 2.46115 2.46273 2.46983 2.47785 2.49062 2.49909 2.51830 2.52945 2.53534 2.54281 2.55686 2.55933 2.57230 2.57811 2.58533 2.59310 2.60295 2.61058 2.61759 2.62489 2.64223 2.64717 2.65697 2.66576 2.66985 2.69031 2.69663 2.70346 2.71710 2.73702 2.74321 2.74893 2.75668 2.76210 2.76738 2.78310 2.79581 2.80282 2.80842 2.81571 2.82382 2.83330 2.84379 2.86531 2.87663 2.88714 2.88853 2.89389 2.90781 2.93070 2.94675 2.95085 2.95563 2.97559 2.98579 3.00237 3.00757 3.02968 3.03982 3.07595 3.08387 3.09989 3.13217 3.14060 3.18403 3.22247 3.24148 3.25159 3.29004 3.30050 3.30663 3.31164 3.31261 3.32103 3.40606 3.42661 3.44168 3.44704 3.45094 3.46184 3.46648 3.50338 3.50569 3.51901 3.52332 3.83897 3.90472 3.94455 3.94813 4.00455 4.03550 4.05312 4.11908 4.12657 4.16859 4.17389 4.19424 4.23538 4.26090 4.29318 4.31203 4.36537 4.38312 4.39639 4.41897 4.45142 4.47771 4.48797 4.51513 4.59984 4.63457 4.66474 4.70850 4.78309 4.95310 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 S S 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 H H H H H H H H H H H H H H H H H H 0.057965 0.232469 -0.563891 -0.519246 -0.636066 -0.642934 -0.529536 -0.398144 -0.481811 -0.491973 -0.228493 -0.521047 -0.626409 -0.066464 -0.066644 0.025726 0.173707 0.597958 0.192954 -0.385869 -0.213358 -0.229345 0.076521 0.480617 0.548391 0.181518 0.314858 -0.364270 0.292405 -0.062562 0.167828 0.175044 0.099437 0.165989 0.153722 0.116895 0.103457 0.108821 0.113117 0.303648 0.093683 0.100186 0.159778 0.123032 0.132835 0.122439 0.304250 0.308813 -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 S S 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 0.057965 0.232469 -0.563891 -0.519246 -0.636066 -0.642934 -0.529536 -0.398144 -0.481811 -0.188325 -0.228493 -0.521047 -0.013346 0.101364 0.108400 0.025726 0.273144 0.597958 0.192954 -0.066158 0.006994 -0.007408 0.270390 0.480617 0.548391 0.181518 0.314858 -0.204493 0.292405 0.315744 -1.00000 379.943 9.692 322.039 -3.272 57.598 375.097 409.658 11.953 386.655 5.602 59.874 457.149 -6.8519 -3.6806 -0.0020 0.0006 0.0013 3.7777 8.5148 19.9200 21.1517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0166 19.8103 21.1129 35.9925 41.7555 49.6799 52.5393 58.2892 74.1701 82.2600 86.4841 95.7307 101.0102 116.9551 126.2021 158.4044 160.7739 169.6673 175.5740 188.1190 201.0949 230.6764 250.2441 253.4525 262.4657 271.1391 294.1976 299.6969 318.1177 325.6365 333.1099 356.4486 375.5664 393.0150 405.5129 446.5272 475.8628 485.0978 494.4448 531.8170 570.0391 572.6238 580.4574 588.7454 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