Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (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 284.13759999999985 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;8;9;1;2;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.431,.705,1.252;1.766,-2.172,-.457;2.532,.32,-1.565;-3.411,-.869,-1.242;-.267,-2.261,1.783;-1.586,.726,-2.477;3.805,2.219,.001;.001,-.024,-1.002;-1.846,-1.441,.342;.366,-.4,.358;1.785,-.987,.331;2.855,-.013,-.21;-2.357,-.335,-.444;-.578,-1.482,.883;-1.299,.15,-1.428;-2.831,.804,.445;-.566,1.718,1.191;-1.954,1.239,1.608;2.9,1.297,.598;4.262,-.624,-.226;-4.007,1.432,.258;2.09,-1.274,1.347;.719,.347,-1.615;-2.518,-2.124,.678;-.558,2.221,.218;-.245,2.475,1.917;-2.443,2.074,2.128;-1.885,.43,2.345;3.179,1.135,1.643;1.98,1.865,.527;4.594,-.888,.783;4.998,.056,-.669;4.286,-1.53,-.844;1.322,-2.869,.054;3.182,.973,-1.877;-3.102,-1.725,-1.585;-4.676,1.167,-.553;-4.332,2.237,.909;3.816,3.015,.559; g16 /usr/local/g16/l1.exe "/home/sgervasoni/bicozamycin_0/geom/Gau-843669.inp" -scrdir="/home/sgervasoni/bicozamycin_0/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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 17 18 18 19 19 20 20 20 21 21 10 17 11 34 12 35 13 36 14 15 19 39 10 15 23 13 14 24 11 14 12 22 19 20 15 16 18 21 18 25 26 27 28 29 30 31 32 33 37 38 1.4228 1.4226 1.4232 0.9716 1.4322 0.9728 1.4258 0.9726 1.2303 1.2307 1.4232 0.9722 1.4575 1.379 1.0144 1.4499 1.3792 1.0154 1.5359 1.5289 1.5448 1.0989 1.5398 1.534 1.5241 1.5206 1.5202 1.3462 1.5264 1.0954 1.0969 1.0985 1.0965 1.0937 1.0835 1.0945 1.0956 1.097 1.0842 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 13 19 10 10 15 13 13 14 1 1 1 8 8 11 2 2 2 10 10 12 3 3 3 11 11 19 4 4 4 9 9 15 5 5 9 6 6 8 13 13 18 1 1 1 18 18 25 16 16 16 17 17 27 7 7 7 12 12 29 12 12 12 31 31 32 16 16 37 1 2 3 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 17 34 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 10 34 34 34 35 35 35 36 36 36 39 39 39 15 15 15 23 23 23 10 10 23 23 14 14 14 24 24 24 13 13 24 24 1 1 1 8 8 8 14 14 14 1 1 8 8 11 11 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 20 20 20 3 3 3 11 11 11 19 19 19 4 4 9 9 16 16 4 4 9 9 15 15 13 13 13 21 21 21 13 13 18 18 1 1 1 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 17 17 17 11 11 11 12 12 12 13 13 13 19 19 19 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 8 11 14 18 25 26 10 12 22 11 19 20 9 15 16 12 29 30 1 11 14 1 11 14 6 13 6 13 4 15 16 4 15 16 5 10 5 10 2 12 22 2 12 22 2 12 22 5 9 5 9 5 9 3 19 20 3 19 20 3 19 20 7 29 30 7 29 30 7 29 30 31 32 33 31 32 33 31 32 33 6 8 6 8 6 8 18 21 18 21 18 21 17 27 28 17 27 28 37 38 37 38 16 27 28 16 27 28 16 27 28 41.717 159.9973 -83.4155 66.9053 -62.1452 -175.8048 -73.5146 161.4238 45.1234 176.7232 55.2244 -61.2209 -42.8477 74.4139 -164.6902 -178.4447 -53.9677 62.5681 -83.814 159.5781 41.768 80.8585 -35.7494 -153.5595 164.5205 -11.0691 -0.5697 -176.1593 156.9088 42.7961 -80.7378 -36.7367 -150.8494 85.6167 162.871 -12.0078 -3.4882 -178.367 174.9769 -62.3601 57.9527 -63.3485 59.3145 179.6273 56.0915 178.7545 -60.9327 -76.9939 97.8651 156.1963 -28.9447 38.1066 -147.0344 60.1796 179.1257 -58.1662 -61.6589 57.2872 179.9952 176.5531 -64.5008 58.2073 -55.0738 -177.8372 55.8145 -174.6066 62.63 -63.7183 60.2688 -62.4946 171.1572 178.7815 57.018 -60.6347 -61.7483 176.4882 58.8356 62.8297 -58.9339 -176.5865 40.2259 -144.1683 154.6128 -29.7814 -81.5397 94.066 163.9913 -14.9634 45.1741 -133.7806 -78.1021 102.9432 59.761 179.2923 -65.4256 -121.2394 -1.7081 113.574 -1.0256 179.4267 -179.9836 0.4687 -94.8208 144.7221 29.7612 33.1719 -87.2852 157.7539 149.4213 28.9643 -85.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00241 0.00290 0.00468 0.00606 0.00672 0.00743 0.00829 0.00931 0.01039 0.01100 0.01356 0.01433 0.01494 0.01982 0.02667 0.02805 0.02850 0.02889 0.03062 0.03471 0.04151 0.04913 0.04932 0.05293 0.05477 0.05593 0.05638 0.05795 0.05902 0.06192 0.06394 0.06714 0.07136 0.07553 0.07738 0.08307 0.09517 0.09569 0.09881 0.10023 0.10907 0.11521 0.11700 0.11898 0.12394 0.13495 0.14702 0.15409 0.15687 0.15910 0.15966 0.15996 0.16000 0.16044 0.16171 0.16226 0.16687 0.17068 0.17313 0.18113 0.19062 0.20009 0.21476 0.22655 0.22861 0.24154 0.24754 0.25887 0.26529 0.27903 0.28280 0.28528 0.29024 0.29366 0.29482 0.31421 0.32607 0.33004 0.33790 0.33836 0.34020 0.34054 0.34067 0.34188 0.34299 0.34357 0.34538 0.35078 0.35395 0.35430 0.35639 0.35798 0.37222 0.40015 0.40395 0.41486 0.43072 0.43740 0.44166 0.44774 0.45107 0.47184 0.48115 0.52358 0.52920 0.53181 0.53371 0.55921 0.89874 0.90486 -7.33869129e-11 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 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 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 2.70238 2.71437 2.68072 1.83426 2.73154 1.84023 2.64061 1.84777 2.33068 2.32397 2.70909 1.82449 2.73314 2.54341 1.93755 2.77004 2.54552 1.91685 2.94923 2.94444 2.92964 2.07139 2.91110 2.90531 2.93792 2.90893 2.86174 2.52394 2.90926 2.07104 2.06353 2.06789 2.07340 2.07400 2.06154 2.06916 2.06374 2.05937 2.04730 2.05178 2.09298 1.83771 1.81621 1.83031 1.88641 2.17158 2.01628 2.07719 2.18348 2.04118 2.05301 1.99418 1.84202 1.86864 1.93536 1.93445 1.88339 1.90547 1.87536 1.93807 2.05168 1.82494 1.86775 1.89202 1.86952 1.89995 1.98075 1.90174 1.91813 1.88678 1.86723 1.94807 1.88251 1.94976 1.92624 2.15286 2.10715 2.02274 2.17700 2.06727 2.03885 2.07697 2.07934 2.12683 2.01807 1.92705 1.79616 1.93362 1.89791 1.88156 2.04364 1.87342 1.93267 1.86501 1.88458 1.85454 1.84421 1.94215 1.92641 1.92939 1.93097 1.89105 1.93449 1.91250 1.91887 1.89003 1.89792 1.90962 2.11833 2.11287 2.05187 0.58900 2.71985 -1.55991 1.18987 -1.02258 -3.02688 -1.25003 2.79020 0.75311 2.80898 0.66539 -1.40783 -2.23352 -0.21019 1.89863 2.68363 -1.50474 0.59544 -1.63507 2.56923 0.47780 1.71280 -0.36608 -2.45751 -2.98444 0.14574 -0.05581 3.07437 2.61926 0.60592 -1.51391 -0.63803 -2.65137 1.51198 3.10432 -0.00582 0.07914 -3.03100 2.83783 -1.30467 0.76282 -1.27709 0.86361 2.93110 0.84460 2.98529 -1.23041 -1.47693 1.63409 2.62080 -0.55136 0.49856 -2.67360 1.07596 -3.13259 -0.98928 -1.08003 0.99460 3.13792 -3.12456 -1.04993 1.09339 -0.95517 -3.05834 1.13001 -3.04268 1.13734 -0.95750 1.10625 -0.99692 -3.09176 -3.10968 1.08857 -1.01083 -1.04944 -3.13437 1.04941 1.13101 -0.95392 -3.05332 0.43322 -2.69770 2.45939 -0.67153 -1.68941 1.46285 2.79174 -0.36026 0.67691 -2.47509 -1.41742 1.71377 1.05140 -3.13630 -1.11904 -2.07949 0.01600 2.03325 0.04099 -3.11796 -3.11132 0.01292 -1.54098 2.64227 0.65355 0.66816 -1.43178 2.86269 2.73301 0.63308 -1.35564 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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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0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 2.70238 2.71438 2.68072 1.83426 2.73154 1.84023 2.64061 1.84776 2.33068 2.32397 2.70910 1.82449 2.73314 2.54341 1.93755 2.77004 2.54552 1.91685 2.94923 2.94444 2.92964 2.07139 2.91110 2.90531 2.93793 2.90892 2.86175 2.52393 2.90926 2.07104 2.06353 2.06789 2.07340 2.07400 2.06154 2.06916 2.06374 2.05937 2.04730 2.05178 2.09298 1.83772 1.81620 1.83031 1.88641 2.17158 2.01628 2.07719 2.18348 2.04118 2.05301 1.99418 1.84202 1.86864 1.93536 1.93445 1.88339 1.90548 1.87536 1.93806 2.05168 1.82494 1.86775 1.89202 1.86952 1.89995 1.98075 1.90174 1.91813 1.88679 1.86723 1.94807 1.88251 1.94976 1.92624 2.15286 2.10715 2.02274 2.17700 2.06727 2.03885 2.07697 2.07934 2.12683 2.01807 1.92705 1.79616 1.93362 1.89791 1.88156 2.04364 1.87342 1.93267 1.86501 1.88458 1.85454 1.84421 1.94214 1.92640 1.92939 1.93097 1.89105 1.93449 1.91250 1.91887 1.89003 1.89791 1.90962 2.11833 2.11286 2.05187 0.58901 2.71985 -1.55991 1.18987 -1.02258 -3.02688 -1.25004 2.79019 0.75310 2.80898 0.66538 -1.40784 -2.23353 -0.21021 1.89861 2.68362 -1.50475 0.59544 -1.63508 2.56922 0.47779 1.71281 -0.36607 -2.45750 -2.98443 0.14575 -0.05582 3.07436 2.61928 0.60594 -1.51389 -0.63805 -2.65139 1.51196 3.10430 -0.00583 0.07916 -3.03098 2.83782 -1.30467 0.76282 -1.27710 0.86360 2.93109 0.84459 2.98528 -1.23041 -1.47692 1.63411 2.62082 -0.55134 0.49857 -2.67359 1.07596 -3.13259 -0.98928 -1.08003 0.99460 3.13792 -3.12456 -1.04993 1.09339 -0.95517 -3.05833 1.13001 -3.04268 1.13734 -0.95750 1.10625 -0.99692 -3.09176 -3.10967 1.08857 -1.01083 -1.04943 -3.13437 1.04942 1.13102 -0.95392 -3.05332 0.43321 -2.69771 2.45938 -0.67154 -1.68943 1.46284 2.79174 -0.36025 0.67691 -2.47508 -1.41742 1.71377 1.05140 -3.13629 -1.11904 -2.07949 0.01600 2.03325 0.04099 -3.11796 -3.11132 0.01292 -1.54098 2.64226 0.65355 0.66815 -1.43179 2.86268 2.73301 0.63307 -1.35564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000048 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.276035e-11 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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 17 18 18 19 19 20 20 20 21 21 10 17 11 34 12 35 13 36 14 15 19 39 10 15 23 13 14 24 11 14 12 22 19 20 15 16 18 21 18 25 26 27 28 29 30 31 32 33 37 38 1.43 1.4364 1.4186 0.9706 1.4455 0.9738 1.3974 0.9778 1.2333 1.2298 1.4336 0.9655 1.4463 1.3459 1.0253 1.4658 1.347 1.0144 1.5607 1.5581 1.5503 1.0961 1.5405 1.5374 1.5547 1.5393 1.5144 1.3356 1.5395 1.0959 1.092 1.0943 1.0972 1.0975 1.0909 1.095 1.0921 1.0898 1.0834 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 13 19 10 10 15 13 13 14 1 1 1 8 8 11 2 2 2 10 10 12 3 3 3 11 11 19 4 4 4 9 9 15 5 5 9 6 6 8 13 13 18 1 1 1 18 18 25 16 16 16 17 17 27 7 7 7 12 12 29 12 12 12 31 31 32 16 16 37 1 2 3 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 17 34 35 36 39 15 23 23 14 24 24 8 11 14 11 14 14 10 12 22 12 22 22 11 19 20 19 20 20 9 15 16 15 16 16 9 10 10 8 13 13 18 21 21 18 25 26 25 26 26 17 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 37 38 38 119.9189 105.2932 104.0609 104.8691 108.0832 124.4223 115.5245 119.014 125.1044 116.9509 117.6289 114.2583 105.54 107.0654 110.8881 110.8359 107.9104 109.1756 107.4502 111.043 117.5526 104.5615 107.0142 108.4047 107.1154 108.859 113.4888 108.9617 109.9006 108.1048 106.9846 111.6163 107.86 111.7132 110.3653 123.3501 120.7308 115.8944 124.7331 118.4461 116.8177 119.0017 119.1373 121.8583 115.6269 110.4119 102.9127 110.7882 108.7423 107.8056 117.0919 107.3391 110.7339 106.8574 107.9783 106.2571 105.6653 111.2767 110.375 110.5459 110.6362 108.3489 110.8383 109.5784 109.9433 108.2908 108.7426 109.4131 121.3712 121.0583 117.5634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 10 10 10 34 34 34 35 35 35 36 36 36 39 39 39 15 15 15 23 23 23 10 10 23 23 14 14 14 24 24 24 13 13 24 24 1 1 1 8 8 8 14 14 14 1 1 8 8 11 11 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 20 20 20 3 3 3 11 11 11 19 19 19 4 4 9 9 16 16 4 4 9 9 15 15 13 13 13 21 21 21 13 13 18 18 1 1 1 25 25 25 26 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 17 17 17 11 11 11 12 12 12 13 13 13 19 19 19 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 8 11 14 18 25 26 10 12 22 11 19 20 9 15 16 12 29 30 1 11 14 1 11 14 6 13 6 13 4 15 16 4 15 16 5 10 5 10 2 12 22 2 12 22 2 12 22 5 9 5 9 5 9 3 19 20 3 19 20 3 19 20 7 29 30 7 29 30 7 29 30 31 32 33 31 32 33 31 32 33 6 8 6 8 6 8 18 21 18 21 18 21 17 27 28 17 27 28 37 38 37 38 16 27 28 16 27 28 16 27 33.7474 155.8357 -89.3763 68.1747 -58.5893 -173.4275 -71.6215 159.8666 43.15 160.9429 38.124 -80.6628 -127.9711 -12.0429 108.7833 153.7606 -86.2153 34.1164 -93.6826 147.2063 27.376 98.1362 -20.9749 -140.8052 -170.9959 8.3501 -3.1975 176.1485 150.0727 34.7168 -86.7404 -36.5566 -151.9125 86.6302 177.8645 -0.3334 4.5346 -173.6633 162.5955 -74.7519 43.7065 -73.1716 49.481 167.9394 48.3918 171.0444 -70.4972 -84.6221 93.6267 150.1608 -31.5905 28.5651 -153.1861 61.6479 -179.4843 -56.6813 -61.8811 56.9867 179.7897 -179.0241 -60.1563 62.6467 -54.7273 -175.2299 64.7447 -174.3328 65.1646 -54.8609 63.3832 -57.1194 -177.1448 -178.1715 62.3704 -57.9165 -60.1282 -179.5863 60.1268 64.8023 -54.6558 -174.9426 24.8218 -154.5669 140.9128 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 284.13759999999985 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1.14399 1.15972 1.17324 1.17604 1.20786 1.21515 1.22757 1.23481 1.23897 1.24272 1.28096 1.28555 1.31960 1.32640 1.33409 1.35542 1.37260 1.39287 1.40309 1.41523 1.42471 1.44545 1.46162 1.47923 1.48607 1.50298 1.52047 1.53451 1.55486 1.56131 1.56495 1.57562 1.59936 1.60943 1.61510 1.62599 1.64379 1.65878 1.67270 1.68955 1.69891 1.71937 1.72815 1.75019 1.75758 1.77330 1.78096 1.79702 1.80053 1.81342 1.81971 1.82472 1.83484 1.83778 1.84657 1.85548 1.86915 1.87203 1.88858 1.89416 1.89815 1.91048 1.91214 1.92608 1.94118 1.95123 1.96399 1.97315 1.97762 1.98534 1.99323 1.99862 2.02016 2.02840 2.03839 2.05140 2.06208 2.06760 2.07747 2.08246 2.09180 2.09902 2.10587 2.12279 2.12764 2.13973 2.14600 2.15344 2.16286 2.17183 2.18380 2.19077 2.21858 2.22176 2.23636 2.25243 2.25999 2.26936 2.29245 2.30396 2.31172 2.33875 2.34774 2.35965 2.37941 2.39492 2.42086 2.42395 2.43263 2.44354 2.45837 2.46478 2.47112 2.48507 2.48978 2.50922 2.51899 2.53236 2.53456 2.54989 2.56692 2.57247 2.58274 2.60763 2.62417 2.62743 2.63504 2.65077 2.65620 2.65838 2.66152 2.67338 2.68556 2.69575 2.70811 2.71665 2.72561 2.73240 2.74510 2.74796 2.75517 2.77987 2.79544 2.80321 2.80720 2.82464 2.84555 2.86331 2.87270 2.87603 2.89214 2.90839 2.92056 2.92884 2.95371 2.95668 2.97031 2.97583 2.99326 2.99885 3.02067 3.03506 3.05631 3.07040 3.09114 3.12572 3.17130 3.19779 3.24134 3.27340 3.28840 3.30503 3.31268 3.37777 3.40638 3.41899 3.43125 3.44173 3.45550 3.46909 3.49389 3.49903 3.51395 3.52256 3.53806 3.54127 3.58580 3.94027 4.00511 4.05469 4.08392 4.11793 4.14012 4.19876 4.28224 4.31816 4.33468 4.37478 4.48496 4.55178 4.57329 4.58541 4.60295 4.74231 4.75090 4.81060 4.87540 5.06021 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 O O O O O O O N N 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 -0.520329 -0.571736 -0.591333 -0.584464 -0.573787 -0.551007 -0.572822 -0.548765 -0.540622 0.336212 0.162343 0.226435 0.309508 0.632351 0.592367 0.172337 0.038767 -0.276027 0.047225 -0.314177 -0.283617 0.121375 0.309819 0.298707 0.121241 0.135020 0.131222 0.136344 0.106763 0.120576 0.107800 0.116665 0.124052 0.333930 0.333434 0.337112 0.119499 0.115334 0.342250 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1868 5.9469 3.5133 6.9097 -119.4463 -112.9800 -130.3933 7.1356 -2.6572 4.8940 1.4935 7.9598 -9.4534 7.1356 -2.6572 4.8940 -35.7754 53.3357 1.6003 6.6767 30.0518 18.8441 -8.3992 15.6975 -2.9991 -13.4956 -4706.4649 -1160.4768 -1084.1148 -19.9534 58.3870 131.4156 20.8884 12.8253 26.1452 -858.7647 -894.4550 -399.3215 -26.3052 -11.6078 28.3282 0 -1104.2047386 4.801E-9 6.628E-7 1.1104098,5.9179498,-7.0283596,5.3051739,-1.9755641,3.6385432 C01 [X(C12H18N2O7)] -0.0735042 2.3396815 1.3822251 0.000000319 -0.000000790 -0.000000356 -0.000000600 -0.000001066 -0.000000423 -0.000000101 -0.000000931 0.000000126 -0.000001366 0.000000866 -0.000001585 -0.000000377 -0.000000047 -0.000000203 0.000000561 0.000000292 0.000000641 0.000001206 0.000000127 -0.000000002 -0.000000136 0.000001689 0.000000031 -0.000000819 0.000000796 -0.000002213 0.000000262 -0.000000123 0.000000984 -0.000000153 0.000000818 -0.000000535 0.000000031 -0.000000695 -0.000000583 0.000000077 0.000000596 0.000001539 -0.000000676 0.000000122 -0.000000195 0.000000681 0.000000526 -0.000000583 -0.000000467 0.000000522 -0.000000368 -0.000000525 0.000001016 -0.000000039 0.000000461 0.000000347 0.000000078 -0.000000788 -0.000001294 0.000001415 -0.000000312 -0.000000798 -0.000000083 0.000000567 0.000000555 0.000000169 -0.000000554 -0.000000732 -0.000000306 0.000000550 -0.000000374 0.000000274 -0.000000547 0.000000713 0.000000084 0.000000580 -0.000000064 0.000000354 0.000000540 -0.000000361 0.000000274 0.000000442 0.000000339 0.000000421 -0.000000017 0.000000179 0.000000021 0.000000368 -0.000000709 -0.000000004 0.000000658 -0.000000234 0.000000101 -0.000000233 -0.000001163 0.000000028 -0.000000096 -0.000001095 0.000000154 -0.000000322 -0.000000910 -0.000000180 -0.000000573 -0.000000707 -0.000000353 0.000000448 -0.000000190 0.000000468 -0.000000714 0.000001211 0.000000265 0.000000339 0.000001246 -0.000000192 0.000000593 0.000000936 0.000000136 0.000000692 -0.000000613 0.000000643 284.13759999999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;8;9;1;2;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3438,.5911,1.4694;1.8629,-2.1363,-.3407;2.5873,.2533,-1.6172;-3.4135,-.9329,-1.1857;-.1357,-2.4557,1.5714;-1.5892,.3778,-2.5205;3.9622,2.1377,-.3109;-.0247,.1411,-.8754;-1.8349,-1.4794,.4216;.3693,-.3762,.4165;1.8341,-.9134,.3776;2.9204,.0095,-.232;-2.3906,-.3985,-.3978;-.5599,-1.5492,.8506;-1.2762,.0858,-1.3677;-2.8934,.7712,.4673;-.6448,1.6332,1.4612;-2.0967,1.1754,1.6901;3.0178,1.3827,.4593;4.279,-.707,-.1662;-4.0122,1.4085,.1125;2.0987,-1.0687,1.4299;.7451,.3984,-1.5018;-2.4867,-2.175,.7685;-.5646,2.2288,.5447;-.34,2.2652,2.2979;-2.6228,2.0119,2.1602;-2.0838,.3657,2.4304;3.3523,1.2681,1.4983;2.0471,1.8806,.464;4.5484,-.9369,.8699;5.0536,-.0622,-.5867;4.2362,-1.6377,-.7316;1.4332,-2.7846,.24;3.0967,1.051,-1.8462;-3.1965,-.6582,-2.0987;-4.591,1.0952,-.748;-4.3831,2.2515,.6876;3.7602,3.075,-.1977; 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 0 284.13759999999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;8;9;1;2;3;4;5;6;7;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3438,.5911,1.4694;1.8629,-2.1363,-.3407;2.5873,.2533,-1.6172;-3.4135,-.9329,-1.1857;-.1357,-2.4557,1.5714;-1.5892,.3778,-2.5205;3.9622,2.1377,-.3109;-.0247,.1411,-.8754;-1.8349,-1.4794,.4216;.3693,-.3762,.4165;1.8341,-.9134,.3776;2.9204,.0095,-.232;-2.3906,-.3985,-.3978;-.5599,-1.5492,.8506;-1.2762,.0858,-1.3677;-2.8934,.7712,.4673;-.6448,1.6332,1.4612;-2.0967,1.1754,1.6901;3.0178,1.3827,.4593;4.279,-.707,-.1662;-4.0122,1.4085,.1125;2.0987,-1.0687,1.4299;.7451,.3984,-1.5018;-2.4867,-2.175,.7685;-.5646,2.2288,.5447;-.34,2.2652,2.2979;-2.6228,2.0119,2.1602;-2.0838,.3657,2.4304;3.3523,1.2681,1.4983;2.0471,1.8806,.464;4.5484,-.9369,.8699;5.0536,-.0622,-.5867;4.2362,-1.6377,-.7316;1.4332,-2.7846,.24;3.0967,1.051,-1.8462;-3.1965,-.6582,-2.0987;-4.591,1.0952,-.748;-4.3831,2.2515,.6876;3.7602,3.075,-.1977; 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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 17 18 18 19 19 20 20 20 21 21 10 17 11 34 12 35 13 36 14 15 19 39 10 15 23 13 14 24 11 14 12 22 19 20 15 16 18 21 18 25 26 27 28 29 30 31 32 33 37 38 1.43 1.4364 1.4186 0.9706 1.4455 0.9738 1.3974 0.9778 1.2333 1.2298 1.4336 0.9655 1.4463 1.3459 1.0253 1.4658 1.347 1.0144 1.5607 1.5581 1.5503 1.0961 1.5405 1.5374 1.5547 1.5393 1.5144 1.3356 1.5395 1.0959 1.092 1.0943 1.0972 1.0975 1.0909 1.095 1.0921 1.0898 1.0834 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 12 13 19 10 10 15 13 13 14 1 1 1 8 8 11 2 2 2 10 10 12 3 3 3 11 11 19 4 4 4 9 9 15 5 5 9 6 6 8 13 13 18 1 1 1 18 18 25 16 16 16 17 17 27 7 7 7 12 12 29 12 12 12 31 31 32 16 16 37 1 2 3 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 17 34 35 36 39 15 23 23 14 24 24 8 11 14 11 14 14 10 12 22 12 22 22 11 19 20 19 20 20 9 15 16 15 16 16 9 10 10 8 13 13 18 21 21 18 25 26 25 26 26 17 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 37 38 38 119.9189 105.2932 104.0609 104.8691 108.0832 124.4223 115.5245 119.014 125.1044 116.9509 117.6289 114.2583 105.54 107.0654 110.8881 110.8359 107.9104 109.1756 107.4502 111.043 117.5526 104.5615 107.0142 108.4047 107.1154 108.859 113.4888 108.9617 109.9006 108.1048 106.9846 111.6163 107.86 111.7132 110.3653 123.3501 120.7308 115.8944 124.7331 118.4461 116.8177 119.0017 119.1373 121.8583 115.6269 110.4119 102.9127 110.7882 108.7423 107.8056 117.0919 107.3391 110.7339 106.8574 107.9783 106.2571 105.6653 111.2767 110.375 110.5459 110.6362 108.3489 110.8383 109.5784 109.9433 108.2908 108.7426 109.4131 121.3712 121.0583 117.5634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 10 10 10 34 34 34 35 35 35 36 36 36 39 39 39 15 15 15 23 23 23 10 10 23 23 14 14 14 24 24 24 13 13 24 24 1 1 1 8 8 8 14 14 14 1 1 8 8 11 11 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 20 20 20 3 3 3 11 11 11 19 19 19 4 4 9 9 16 16 4 4 9 9 15 15 13 13 13 21 21 21 13 13 18 18 1 1 1 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 17 17 17 11 11 11 12 12 12 13 13 13 19 19 19 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 8 11 14 18 25 26 10 12 22 11 19 20 9 15 16 12 29 30 1 11 14 1 11 14 6 13 6 13 4 15 16 4 15 16 5 10 5 10 2 12 22 2 12 22 2 12 22 5 9 5 9 5 9 3 19 20 3 19 20 3 19 20 7 29 30 7 29 30 7 29 30 31 32 33 31 32 33 31 32 33 6 8 6 8 6 8 18 21 18 21 18 21 17 27 28 17 27 28 37 38 37 38 16 27 28 16 27 28 16 27 28 33.7474 155.8357 -89.3763 68.1747 -58.5893 -173.4275 -71.6215 159.8666 43.15 160.9429 38.124 -80.6628 -127.9711 -12.0429 108.7833 153.7606 -86.2153 34.1164 -93.6826 147.2063 27.376 98.1362 -20.9749 -140.8052 -170.9959 8.3501 -3.1975 176.1485 150.0727 34.7168 -86.7404 -36.5566 -151.9125 86.6302 177.8645 -0.3334 4.5346 -173.6633 162.5955 -74.7519 43.7065 -73.1716 49.481 167.9394 48.3918 171.0444 -70.4972 -84.6221 93.6267 150.1608 -31.5905 28.5651 -153.1861 61.6479 -179.4843 -56.6813 -61.8811 56.9867 179.7897 -179.0241 -60.1563 62.6467 -54.7273 -175.2299 64.7447 -174.3328 65.1646 -54.8609 63.3832 -57.1194 -177.1448 -178.1715 62.3704 -57.9165 -60.1282 -179.5863 60.1268 64.8023 -54.6558 -174.9426 24.8218 -154.5669 140.9128 -38.4759 -96.7962 83.8151 159.9548 -20.6413 38.7842 -141.8119 -81.2122 98.1916 60.2407 -179.6965 -64.1165 -119.1463 0.9166 116.4966 2.3485 -178.6459 -178.2654 0.7402 -88.2916 151.3909 37.4458 38.2825 -82.035 164.0198 156.5902 36.2726 -77.6725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00221 0.00241 0.00287 0.00452 0.00463 0.00535 0.00600 0.00641 0.00702 0.00857 0.01199 0.01215 0.01487 0.01919 0.02511 0.02649 0.03070 0.03342 0.03389 0.04057 0.04181 0.04347 0.04511 0.04533 0.04598 0.04806 0.04971 0.05371 0.05819 0.06129 0.06617 0.06714 0.06881 0.07113 0.07431 0.07830 0.08202 0.08304 0.08827 0.09162 0.09641 0.10048 0.10125 0.10472 0.10673 0.11257 0.11883 0.12283 0.12348 0.12728 0.12896 0.13666 0.14391 0.15022 0.15465 0.15659 0.16552 0.16970 0.17419 0.17768 0.18028 0.18534 0.19223 0.19680 0.20198 0.20686 0.21164 0.22277 0.23157 0.24039 0.25697 0.26083 0.26682 0.27324 0.28250 0.28363 0.29684 0.31010 0.31695 0.32315 0.32840 0.32901 0.33350 0.33529 0.33620 0.33782 0.33949 0.34448 0.34685 0.34959 0.35283 0.35450 0.35953 0.36325 0.37502 0.38570 0.40301 0.41025 0.41598 0.42142 0.45821 0.46680 0.48762 0.49600 0.50738 0.52923 0.54342 0.62811 0.78226 0.79965 Angle between quadratic step and forces= 74.83 degrees. 1 2 0.00001971 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 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 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 2.70238 2.71437 2.68072 1.83426 2.73154 1.84023 2.64061 1.84777 2.33068 2.32397 2.70909 1.82449 2.73314 2.54341 1.93755 2.77004 2.54552 1.91685 2.94923 2.94444 2.92964 2.07139 2.91110 2.90531 2.93792 2.90893 2.86174 2.52394 2.90926 2.07104 2.06353 2.06789 2.07340 2.07400 2.06154 2.06916 2.06374 2.05937 2.04730 2.05178 2.09298 1.83771 1.81621 1.83031 1.88641 2.17158 2.01628 2.07719 2.18348 2.04118 2.05301 1.99418 1.84202 1.86864 1.93536 1.93445 1.88339 1.90547 1.87536 1.93807 2.05168 1.82494 1.86775 1.89202 1.86952 1.89995 1.98075 1.90174 1.91813 1.88678 1.86723 1.94807 1.88251 1.94976 1.92624 2.15286 2.10715 2.02274 2.17700 2.06727 2.03885 2.07697 2.07934 2.12683 2.01807 1.92705 1.79616 1.93362 1.89791 1.88156 2.04364 1.87342 1.93267 1.86501 1.88458 1.85454 1.84421 1.94215 1.92641 1.92939 1.93097 1.89105 1.93449 1.91250 1.91887 1.89003 1.89792 1.90962 2.11833 2.11287 2.05187 0.58900 2.71985 -1.55991 1.18987 -1.02258 -3.02688 -1.25003 2.79020 0.75311 2.80898 0.66539 -1.40783 -2.23352 -0.21019 1.89863 2.68363 -1.50474 0.59544 -1.63507 2.56923 0.47780 1.71280 -0.36608 -2.45751 -2.98444 0.14574 -0.05581 3.07437 2.61926 0.60592 -1.51391 -0.63803 -2.65137 1.51198 3.10432 -0.00582 0.07914 -3.03100 2.83783 -1.30467 0.76282 -1.27709 0.86361 2.93110 0.84460 2.98529 -1.23041 -1.47693 1.63409 2.62080 -0.55136 0.49856 -2.67360 1.07596 -3.13259 -0.98928 -1.08003 0.99460 3.13792 -3.12456 -1.04993 1.09339 -0.95517 -3.05834 1.13001 -3.04268 1.13734 -0.95750 1.10625 -0.99692 -3.09176 -3.10968 1.08857 -1.01083 -1.04944 -3.13437 1.04941 1.13101 -0.95392 -3.05332 0.43322 -2.69770 2.45939 -0.67153 -1.68941 1.46285 2.79174 -0.36026 0.67691 -2.47509 -1.41742 1.71377 1.05140 -3.13630 -1.11904 -2.07949 0.01600 2.03325 0.04099 -3.11796 -3.11132 0.01292 -1.54098 2.64227 0.65355 0.66816 -1.43178 2.86269 2.73301 0.63308 -1.35564 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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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0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 2.70238 2.71438 2.68072 1.83426 2.73154 1.84023 2.64061 1.84776 2.33067 2.32397 2.70910 1.82449 2.73314 2.54341 1.93755 2.77004 2.54552 1.91685 2.94923 2.94444 2.92964 2.07139 2.91110 2.90531 2.93793 2.90892 2.86175 2.52393 2.90926 2.07104 2.06353 2.06789 2.07340 2.07400 2.06154 2.06916 2.06374 2.05937 2.04730 2.05178 2.09297 1.83772 1.81620 1.83031 1.88641 2.17158 2.01628 2.07718 2.18348 2.04118 2.05300 1.99418 1.84202 1.86865 1.93536 1.93446 1.88339 1.90547 1.87536 1.93806 2.05168 1.82494 1.86775 1.89202 1.86952 1.89995 1.98075 1.90174 1.91813 1.88679 1.86723 1.94807 1.88250 1.94977 1.92625 2.15286 2.10714 2.02274 2.17700 2.06728 2.03885 2.07697 2.07934 2.12683 2.01807 1.92705 1.79616 1.93362 1.89791 1.88157 2.04364 1.87342 1.93267 1.86501 1.88458 1.85453 1.84421 1.94214 1.92640 1.92939 1.93097 1.89105 1.93449 1.91250 1.91887 1.89003 1.89792 1.90962 2.11833 2.11286 2.05187 0.58903 2.71987 -1.55989 1.18985 -1.02260 -3.02690 -1.25006 2.79017 0.75308 2.80898 0.66539 -1.40784 -2.23351 -0.21019 1.89863 2.68364 -1.50473 0.59546 -1.63511 2.56920 0.47777 1.71282 -0.36606 -2.45749 -2.98441 0.14577 -0.05584 3.07434 2.61931 0.60598 -1.51385 -0.63809 -2.65143 1.51193 3.10426 -0.00588 0.07920 -3.03095 2.83782 -1.30467 0.76282 -1.27710 0.86360 2.93109 0.84459 2.98528 -1.23041 -1.47689 1.63414 2.62084 -0.55131 0.49860 -2.67355 1.07595 -3.13260 -0.98928 -1.08004 0.99460 3.13791 -3.12457 -1.04993 1.09338 -0.95517 -3.05834 1.13001 -3.04268 1.13734 -0.95750 1.10625 -0.99692 -3.09176 -3.10968 1.08857 -1.01083 -1.04944 -3.13437 1.04941 1.13101 -0.95393 -3.05333 0.43319 -2.69773 2.45936 -0.67157 -1.68944 1.46282 2.79174 -0.36026 0.67691 -2.47509 -1.41742 1.71377 1.05142 -3.13628 -1.11903 -2.07948 0.01602 2.03327 0.04098 -3.11796 -3.11132 0.01292 -1.54099 2.64226 0.65354 0.66814 -1.43180 2.86267 2.73301 0.63307 -1.35565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000085 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.541899e-10 6-31G(d,p) (6D, 7F) 39 39 39 1.00e+00 60 F 0.000000 3.608783 0.000000 3.830769 2.804384 0.000000 4.846584 5.477515 6.132100 0.000000 3.085935 2.784385 4.992058 4.545843 0.000000 4.438641 4.794742 4.274844 2.612992 5.185089 0.000000 4.319100 4.761881 2.673562 8.037094 6.437020 6.228775 0.000000 2.415856 3.006006 2.717658 3.568388 3.569653 2.282537 4.494538 0.000000 3.183014 3.832326 5.168668 2.318259 2.272066 3.487992 6.872187 2.754110 0.000000 1.430040 2.429488 3.074398 4.145631 2.431645 3.609731 4.445029 1.446315 2.464844 0.000000 2.382549 1.418573 2.430602 5.475499 2.771956 4.667412 3.783185 2.477314 3.712621 1.560664 0.000000 3.141925 2.394735 1.445468 6.474239 4.320750 5.070434 2.370844 3.017464 5.025618 2.660343 1.550297 0.000000 3.455845 4.595202 5.166358 1.397351 3.632399 2.398093 6.840936 2.473169 1.465843 2.877591 4.325981 5.329219 0.000000 2.404280 2.762995 4.386821 3.559429 1.233341 4.017143 5.949144 2.474417 1.347031 1.558129 2.521722 3.964093 2.496833 0.000000 3.305844 3.980758 3.875147 2.374621 4.049406 1.229790 5.724333 1.345914 2.442046 2.470649 3.703747 4.348189 1.554682 2.847271 0.000000 3.393493 5.632871 5.886528 2.430422 4.385934 3.283751 7.033632 3.229374 2.487535 3.458903 5.019415 5.904982 1.539337 3.313063 2.540132 0.000000 1.436385 4.872835 4.671902 4.610470 4.121864 4.280400 4.961751 2.840783 3.490748 2.481384 3.715336 4.267675 3.260620 3.241546 3.285628 2.605176 0.000000 2.519156 5.547153 5.807645 3.801227 4.128483 4.315496 6.452955 3.456100 2.953958 3.179751 4.640785 5.497711 2.631215 3.238870 3.348230 1.514370 1.539514 0.000000 2.966036 3.789164 2.402730 7.030645 5.090643 5.577979 1.433590 3.546864 5.634026 3.179711 2.584619 1.540485 5.758353 4.642154 4.843388 5.942733 3.805361 5.264607 0.000000 4.454920 2.812601 2.426876 7.763058 5.056335 6.415247 2.866020 4.443496 6.190473 3.966734 2.513173 1.537424 6.680761 5.015796 5.738659 7.350479 5.689316 6.902121 2.519745 0.000000 4.635083 6.876688 6.919531 2.743357 5.664590 3.723776 8.018870 4.299079 3.629949 4.740787 6.296061 7.080718 2.481030 4.605590 3.380303 1.335609 3.634416 2.492451 7.038611 8.561397 0.000000 2.415808 2.080992 3.357278 6.102796 2.633673 5.594508 4.096849 3.359600 4.081474 2.120704 1.096134 2.144624 4.893207 2.763085 4.533076 5.406701 3.850650 4.764988 2.792174 2.726167 6.724217 0.000000 3.004360 3.003751 1.851480 4.377928 4.285564 2.547000 3.846177 1.025309 3.725896 2.102630 2.537440 2.548617 3.418561 3.321158 2.049728 4.153906 3.497916 4.343729 3.159116 3.936268 5.124299 3.546715 0.000000 4.019183 4.488982 6.110107 2.494188 2.500088 4.259121 7.832789 3.758698 1.014354 3.393494 4.518077 5.916850 2.127299 2.027484 3.337592 2.989339 4.286528 3.496655 6.561417 6.985899 3.949575 4.763063 4.713917 0.000000 2.088629 5.072612 4.302447 4.594171 4.814786 3.724445 4.607887 2.581941 3.921686 2.770326 3.956641 4.203996 3.335466 3.790385 2.959039 2.748371 1.095950 2.183770 3.681977 5.708353 3.570064 4.330148 3.042003 4.810142 0.000000 1.989124 5.584704 5.286311 5.639962 4.780796 5.323506 5.033032 3.831537 4.447150 3.319624 4.303235 4.703027 4.308957 4.085684 4.366050 3.478849 1.091972 2.154721 3.928633 6.020092 4.358255 4.220860 4.370340 5.163532 1.767883 0.000000 3.361002 6.601836 6.671317 4.526849 5.146976 5.064403 7.034494 4.411850 3.979061 4.206671 5.621258 6.360694 3.522473 4.318822 4.239015 2.116247 2.131810 1.094278 5.924936 7.774270 2.547099 5.684681 5.230321 4.414231 2.625425 2.300841 0.000000 2.620568 5.432865 6.181825 4.065827 3.534541 4.975617 6.870870 3.901072 2.738922 3.259421 4.604313 5.679492 2.945715 2.912898 3.893064 2.161857 2.148643 1.097194 5.562884 6.955439 3.190448 4.533385 4.844160 3.062564 3.055294 2.581903 1.753143 0.000000 3.083898 4.146128 3.364773 7.604244 5.102724 6.431343 2.097997 4.278910 5.967855 3.573889 2.884451 2.182741 6.273291 4.864386 5.570880 6.349684 4.013891 5.453188 1.097513 2.744161 7.495092 2.652678 4.068713 6.817693 4.144260 3.907318 6.057473 5.588756 0.000000 2.361103 4.100857 2.696558 6.360444 4.979327 4.938472 2.081896 3.018650 5.134326 2.812556 2.803409 2.178935 5.062643 4.325436 4.197692 5.063495 2.881251 4.378550 1.090919 3.474802 6.087826 3.103797 2.785027 6.090580 2.636085 3.034702 4.970105 4.819295 1.774392 0.000000 4.513626 3.180543 3.383554 8.222965 4.973856 7.133948 3.345362 5.012160 6.421955 4.240863 2.758715 2.181804 7.074359 5.144887 6.322826 7.645874 5.824395 7.020816 2.809280 1.094950 8.908330 2.516322 4.676841 7.143869 6.022486 6.015758 7.860389 6.936673 2.586008 3.789364 0.000000 5.180407 3.813507 2.691498 8.532786 6.108588 6.932501 2.471200 5.090595 7.104686 4.800815 3.466955 2.163694 7.454180 5.982344 6.379480 8.059754 6.288015 7.605414 2.706736 1.092084 9.210891 3.716322 4.428592 7.947068 6.171954 6.544373 8.412716 7.760672 3.001870 3.730582 1.772606 0.000000 4.996236 2.456334 2.660647 7.695471 5.008587 6.418495 3.808652 4.619545 6.181639 4.226362 2.743151 2.166616 6.749881 5.051072 5.810405 7.620387 6.271358 7.340530 3.467803 1.089769 8.833314 3.092638 4.114156 6.909072 6.294925 6.734372 8.290165 7.345292 3.767897 4.312714 1.775762 1.780838 0.000000 3.754096 0.970649 3.742999 5.380679 2.083782 5.172596 5.561347 3.453883 3.523721 2.638771 1.918559 3.200235 4.552061 2.423058 4.261924 5.604829 5.032427 5.499483 4.463815 3.546813 6.873890 2.191565 3.693045 4.001998 5.405342 5.734040 6.568406 5.204898 4.657291 4.710677 3.676290 4.604588 3.180574 0.000000 4.333982 3.734706 0.973808 6.837744 5.867321 4.781773 2.070539 3.393207 5.988910 3.820433 3.224670 1.929158 5.857433 5.234973 4.503647 6.427412 5.027530 6.284310 2.330616 2.703921 7.382473 4.027656 2.464647 6.958300 4.528665 5.518949 7.048895 6.752517 3.361294 2.669636 3.665610 2.579739 3.125710 4.672422 0.000000 5.179373 5.556353 5.874924 0.977795 5.105783 1.958248 7.890533 3.492195 2.980013 4.372685 5.612792 6.430139 1.899974 4.055112 2.185303 2.952928 4.943137 4.350541 7.023294 7.721397 3.134731 6.376394 4.124201 3.320463 4.716904 6.002981 5.059398 4.774905 7.715970 6.364622 8.298995 8.408632 7.620534 5.605766 6.526061 0.000000 5.433567 7.229302 7.279620 2.385657 6.151309 3.559188 8.627630 4.666648 3.948832 5.303390 6.825207 7.607006 2.682511 5.079251 3.520127 2.112845 4.554447 3.488934 7.709410 9.069979 1.083386 7.360593 5.434001 4.174032 4.378132 5.358845 3.629363 4.113514 8.256690 6.793442 9.501387 9.715172 9.240597 7.233264 7.765912 2.616082 0.000000 5.070648 7.702168 7.608641 3.819629 6.401445 4.648556 8.405606 5.088400 4.525893 5.437217 6.983237 7.694982 3.488664 5.393392 4.308994 2.111636 3.867278 2.718541 7.455218 9.193145 1.085756 7.320382 5.875884 4.816269 3.821212 4.351935 2.307531 3.446778 7.839708 6.444777 9.485271 9.799390 9.561973 7.706553 7.988039 4.199793 1.855049 0.000000 4.541015 5.547819 3.369412 8.276538 6.992564 6.425446 0.965481 4.836604 7.240962 4.877148 4.466366 3.178634 7.066670 6.414494 5.972394 7.072448 4.922820 6.440137 1.961269 3.817619 7.955087 4.751818 4.237405 8.217001 4.468917 4.867792 6.887070 6.956940 2.511529 2.190712 4.225716 3.415605 4.766686 6.319915 2.693401 8.120739 8.600318 8.232561 0.000000 0.5655651 0.2319017 0.2210756 1 -1104.20473863 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.60D-14 1.00D-09 XBig12= 1.35D+02 3.26D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 1.50D+01 5.90D-01. 117 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 1.57D-01 3.10D-02. 117 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 6.38D-04 1.90D-03. 117 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 1.01D-06 8.99D-05. 84 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 1.03D-09 2.68D-06. 15 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 9.96D-13 1.04D-07. 3 vectors produced by pass 7 Test12= 2.60D-14 1.00D-09 XBig12= 9.79D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 687 with 120 vectors. Isotropic polarizability for W= 0.000000 201.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11004.900S Wed Dec 3 12:59:47 2025 -19.14968 -19.13902 -14.38246 -14.37940 -10.31643 -10.31227 -10.30857 -10.30531 -10.25611 -10.25448 -10.24604 -10.23613 -10.20887 -10.19923 -10.18763 -10.17268 -1.08814 -1.06841 -1.04986 -1.04655 -1.03819 -1.02796 -1.01253 -0.95899 -0.92637 -0.82448 -0.79366 -0.76264 -0.73735 -0.70505 -0.68909 -0.67956 -0.64902 -0.63275 -0.59416 -0.57481 -0.56497 -0.54986 -0.53675 -0.53010 -0.52725 -0.51596 -0.51246 -0.49884 -0.47915 -0.47186 -0.46461 -0.45634 -0.44984 -0.44062 -0.43431 -0.42711 -0.42257 -0.41395 -0.40919 -0.39949 -0.38981 -0.38446 -0.37702 -0.37235 -0.36573 -0.35618 -0.34883 -0.33573 -0.33542 -0.31462 -0.31039 -0.30123 -0.29022 -0.28706 -0.28172 -0.27942 -0.27343 -0.26518 -0.25318 -0.02035 -0.01065 0.02970 0.05962 0.08612 0.09114 0.09973 0.10297 0.10865 0.11971 0.12681 0.13147 0.14358 0.14831 0.15368 0.15839 0.16161 0.16891 0.17436 0.18062 0.18603 0.18801 0.19839 0.20230 0.20870 0.21708 0.22221 0.22926 0.24058 0.24667 0.25372 0.25781 0.26058 0.26903 0.27572 0.29781 0.30492 0.32348 0.33854 0.35801 0.38806 0.41671 0.44163 0.48556 0.48680 0.50342 0.51678 0.52267 0.52694 0.53215 0.54731 0.55553 0.56789 0.57264 0.58202 0.58868 0.59370 0.61283 0.61998 0.62349 0.63968 0.64400 0.65322 0.65641 0.67091 0.67168 0.67459 0.67931 0.69514 0.69763 0.71175 0.73774 0.74293 0.76037 0.76753 0.77421 0.77829 0.78683 0.79021 0.80293 0.80727 0.81755 0.81939 0.82184 0.83071 0.83737 0.85700 0.86296 0.86988 0.87842 0.89317 0.89878 0.90119 0.90979 0.92389 0.92811 0.93094 0.93907 0.94994 0.95316 0.95708 0.97471 0.97766 0.98076 1.00065 1.01191 1.02996 1.03411 1.04349 1.05387 1.06408 1.07727 1.08819 1.09857 1.11544 1.12564 1.13012 1.14399 1.15972 1.17324 1.17604 1.20786 1.21515 1.22757 1.23481 1.23897 1.24272 1.28096 1.28555 1.31960 1.32640 1.33409 1.35542 1.37260 1.39287 1.40309 1.41523 1.42471 1.44545 1.46162 1.47923 1.48607 1.50298 1.52047 1.53451 1.55486 1.56131 1.56495 1.57562 1.59936 1.60943 1.61510 1.62599 1.64379 1.65878 1.67270 1.68955 1.69891 1.71937 1.72815 1.75019 1.75758 1.77330 1.78096 1.79702 1.80053 1.81342 1.81971 1.82472 1.83484 1.83778 1.84657 1.85548 1.86915 1.87203 1.88858 1.89416 1.89815 1.91048 1.91214 1.92608 1.94118 1.95123 1.96399 1.97315 1.97762 1.98534 1.99323 1.99862 2.02016 2.02840 2.03839 2.05140 2.06208 2.06760 2.07747 2.08246 2.09180 2.09902 2.10587 2.12279 2.12764 2.13973 2.14600 2.15344 2.16286 2.17183 2.18380 2.19077 2.21858 2.22176 2.23636 2.25243 2.25999 2.26936 2.29245 2.30396 2.31172 2.33875 2.34774 2.35965 2.37941 2.39492 2.42086 2.42395 2.43263 2.44354 2.45837 2.46478 2.47112 2.48507 2.48978 2.50922 2.51899 2.53236 2.53456 2.54989 2.56692 2.57247 2.58274 2.60764 2.62417 2.62743 2.63504 2.65077 2.65620 2.65838 2.66152 2.67338 2.68556 2.69575 2.70811 2.71665 2.72561 2.73240 2.74510 2.74796 2.75517 2.77987 2.79544 2.80321 2.80720 2.82464 2.84555 2.86331 2.87270 2.87603 2.89214 2.90839 2.92056 2.92884 2.95371 2.95668 2.97031 2.97583 2.99326 2.99885 3.02067 3.03506 3.05631 3.07040 3.09114 3.12572 3.17130 3.19779 3.24134 3.27340 3.28840 3.30503 3.31268 3.37777 3.40638 3.41899 3.43125 3.44173 3.45550 3.46909 3.49389 3.49903 3.51395 3.52256 3.53806 3.54127 3.58580 3.94027 4.00511 4.05469 4.08392 4.11793 4.14012 4.19876 4.28224 4.31816 4.33468 4.37478 4.48496 4.55178 4.57329 4.58541 4.60295 4.74231 4.75090 4.81060 4.87540 5.06021 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 O O O O O O O N N 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 -0.520329 -0.571736 -0.591333 -0.584464 -0.573786 -0.551008 -0.572822 -0.548765 -0.540623 0.336212 0.162344 0.226435 0.309508 0.632350 0.592367 0.172337 0.038767 -0.276027 0.047225 -0.314177 -0.283616 0.121375 0.309819 0.298707 0.121241 0.135020 0.131222 0.136344 0.106763 0.120575 0.107800 0.116665 0.124052 0.333930 0.333434 0.337112 0.119499 0.115334 0.342249 -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 O O O O O O O N N C C C C C C C C C C C C -0.520329 -0.237806 -0.257899 -0.247352 -0.573786 -0.551008 -0.230572 -0.238946 -0.241916 0.336212 0.283718 0.226435 0.309508 0.632350 0.592367 0.172337 0.295028 -0.008461 0.274563 0.034341 -0.048783 0.00000 235.577 -18.728 184.258 19.651 -4.613 184.766 247.658 -20.374 208.803 28.249 -11.951 224.115 -8.6729 -5.2123 -4.9651 -0.0006 0.0001 0.0006 42.3570 54.6009 74.6404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2529 54.5883 74.6350 95.2541 120.6980 126.0260 131.1547 146.1111 200.7876 213.3254 223.1137 231.3720 239.5463 268.5045 285.1763 291.3075 308.1296 332.6290 332.9382 349.6601 371.9635 380.0230 389.5234 412.9095 432.8065 443.6926 462.8558 471.0029 483.9452 496.0747 515.9014 524.9556 553.4964 558.6553 598.7958 613.3881 633.6026 673.1259 696.7473 720.6958 737.8953 751.1142 787.2661 805.2369 813.8734 849.1530 876.3191 899.9567 923.0708 942.1517 956.2830 968.7177 990.9776 1007.7994 1024.3716 1041.2690 1067.4762 1085.5046 1100.6828 1108.8961 1126.0297 1135.3794 1151.1340 1163.9342 1178.3521 1209.8476 1228.4953 1248.9785 1282.2981 1285.1661 1305.5399 1324.7868 1340.8842 1365.6463 1367.3948 1383.7000 1394.9213 1402.6081 1412.7222 1424.8758 1440.4738 1441.4694 1447.4838 1459.2734 1476.6314 1497.0798 1501.6749 1503.0699 1509.6708 1519.7122 1713.0267 1743.8719 1765.0567 3040.6454 3047.7955 3057.0042 3059.5722 3065.3320 3099.9864 3125.0140 3131.1132 3135.8122 3169.0524 3171.4679 3263.8676 3375.0143 3588.6424 3620.8310 3699.9487 3743.2323 3836.5261 4.7555 5.3314 4.2964 4.0914 5.3452 6.4698 6.0154 3.1008 5.1954 5.4203 2.4954 1.2435 1.3562 4.7952 3.9342 5.5792 3.3511 4.1293 4.3002 5.5255 4.5865 4.3328 2.5523 4.7737 3.9361 1.5951 3.2284 3.0082 3.1981 3.3122 2.4219 1.7489 1.1432 1.4164 2.6206 5.5282 3.5018 3.6828 3.3913 2.0685 1.9932 6.7160 3.2243 3.1534 1.4885 2.3956 4.1385 2.5786 1.9461 2.0088 1.3653 1.8639 3.0452 3.6064 2.1048 4.9990 2.8028 4.8306 3.4345 5.5320 2.3219 2.7218 2.0045 5.4993 1.7967 1.9330 2.0802 1.1681 1.6653 1.8493 1.3190 1.2822 1.6755 1.3657 1.5148 1.4083 1.7506 1.2900 1.4174 2.4236 1.4118 1.3837 1.4225 1.9565 1.1076 1.0872 1.1106 1.0854 1.8405 1.0871 5.6077 9.0594 9.1064 1.0668 1.0651 1.0636 1.0531 1.0701 1.1004 1.1013 1.0975 1.0986 1.0617 1.1025 1.1150 1.0806 1.0774 1.0650 1.0652 1.0657 1.0672 0.0050 0.0094 0.0141 0.0219 0.0459 0.0605 0.0610 0.0390 0.1234 0.1453 0.0732 0.0392 0.0459 0.2037 0.1885 0.2790 0.1875 0.2692 0.2808 0.3980 0.3739 0.3687 0.2282 0.4795 0.4344 0.1850 0.4075 0.3932 0.4413 0.4802 0.3798 0.2840 0.2064 0.2604 0.5536 1.2255 0.8283 0.9832 0.9700 0.6330 0.6394 2.2324 1.1774 1.2047 0.5809 1.0177 1.8725 1.2305 0.9770 1.0506 0.7356 1.0306 1.7619 2.1581 1.3013 3.1935 1.8817 3.3536 2.4515 4.0079 1.7346 2.0672 1.5650 4.3895 1.4699 1.6670 1.8497 1.0736 1.6134 1.7996 1.3245 1.3258 1.7749 1.5007 1.6687 1.5887 2.0069 1.4953 1.6667 2.8991 1.7259 1.6939 1.7560 2.4547 1.4229 1.4357 1.4755 1.4448 2.4715 1.4792 9.6954 16.2323 16.7154 5.8113 5.8293 5.8560 5.8081 5.9240 6.2305 6.3367 6.3394 6.3651 6.2823 6.5334 6.9983 7.2522 8.1751 8.2266 8.5913 8.7975 9.2546 1.5721 0.2073 2.6499 1.7880 0.4850 3.6930 0.8322 5.0904 20.8452 3.1777 1.0037 143.5739 6.4093 7.4736 13.0648 5.3984 2.9439 20.3013 40.5583 23.7748 8.3823 11.4224 5.8526 9.0028 22.6279 74.3093 17.3819 2.9618 41.9701 9.7393 27.7670 152.8220 20.9359 290.6998 53.6751 48.3983 26.1325 28.5121 16.1209 6.1564 52.8831 50.1644 6.4481 70.1503 171.4664 2.8895 53.1203 2.8778 16.5115 26.4955 45.8503 34.2437 30.1659 107.9847 4.1034 144.2425 99.6840 201.1554 20.1142 168.9678 153.4717 112.5541 162.9421 75.1981 46.3493 41.1247 57.0486 59.5396 32.2021 32.1067 133.4897 58.3120 59.9673 8.4148 62.1712 6.7781 156.8421 5.3796 0.9569 205.7259 21.5509 49.7680 3.4196 225.1159 21.4522 15.9144 3.1188 6.8633 79.4361 6.1314 21.9774 850.2282 493.0876 43.8417 12.6950 51.4441 8.3989 55.6655 24.4996 34.5316 38.7811 30.5502 11.1763 15.7994 5.5756 767.4612 85.7003 173.3991 136.2151 132.6832 73.9466 0.00 0.07 -0.06 -0.06 0.04 -0.09 -0.03 0.18 0.03 -0.02 -0.09 0.05 0.04 0.07 0.07 -0.07 -0.08 -0.02 0.16 -0.06 0.20 -0.04 -0.02 -0.04 0.01 -0.00 0.05 -0.01 0.03 -0.03 -0.01 0.02 -0.05 0.01 0.01 -0.01 -0.02 -0.04 0.01 0.01 0.04 0.03 -0.04 -0.05 -0.02 -0.02 -0.02 -0.02 -0.01 0.06 -0.09 -0.00 0.05 -0.05 0.14 -0.08 0.14 -0.03 -0.09 -0.15 -0.05 -0.06 -0.01 -0.01 -0.03 -0.05 -0.05 0.04 -0.03 0.02 0.01 0.09 -0.03 0.02 -0.12 -0.01 0.10 -0.13 -0.01 0.06 -0.08 0.02 0.08 -0.02 0.17 -0.23 0.12 0.17 -0.02 0.24 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