Gaussian 16 GINC-HAMILTON26 ALCAMI Optimization Hydroprene CONF218 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 74 74 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C17H30O2)] C1[X(C17H30O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 236.1806999999999 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.349,-2.2013,1.2924;3.916,-2.4327,-.883;-3.4703,-.1835,.105;-2.6663,1.1097,.2436;-3.2263,2.2944,-.5353;-2.3339,3.5259,-.4319;-2.8712,4.7747,-1.1333;-2.7169,-1.3707,.7269;-4.8581,-.0673,.7241;-1.9912,5.9794,-.8192;-2.9889,4.5813,-2.6413;-1.4336,-1.6648,.0294;-.2313,-1.698,.6138;1.0293,-1.9718,-.0727;.9736,-2.1916,-1.551;2.1456,-1.9943,.6879;3.5233,-2.2315,.2461;5.7454,-2.4199,1.055;6.4545,-2.3527,2.3841;-3.592,-.3952,-.9651;-1.6402,.9327,-.0956;-2.5893,1.3693,1.3066;-4.2277,2.5497,-.1743;-3.3451,2.0012,-1.5833;-2.1805,3.7575,.6281;-1.341,3.2917,-.8348;-3.8739,4.9776,-.7372;-3.3589,-2.2567,.6596;-2.5428,-1.1879,1.7919;-4.796,.1622,1.791;-5.4525,.7168,.2534;-5.4169,-.9996,.6199;-.9736,5.8323,-1.1908;-1.9247,6.1581,.2561;-2.3787,6.8906,-1.2793;-3.3435,5.4914,-3.1297;-2.0196,4.3306,-3.0809;-3.6854,3.7843,-2.9053;-1.5203,-1.855,-1.0372;-.1638,-1.5061,1.6813;.5336,-1.3226,-2.0441;.3288,-3.042,-1.7811;1.9441,-2.3756,-1.9937;2.0333,-1.8182,1.7519;6.1294,-1.6581,.3723;5.8944,-3.3952,.5858;6.3356,-1.3776,2.8576;6.0964,-3.1191,3.0724;7.5209,-2.5183,2.2292; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491492/Gau-1068104.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491492/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Hydroprene CONF218 octanol 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 19 19 17 18 17 4 8 9 20 5 21 22 6 23 24 7 25 26 10 11 27 12 28 29 30 31 32 33 34 35 36 37 38 13 39 14 40 15 16 41 42 43 17 44 19 45 46 47 48 49 1.3332 1.4333 1.2123 1.529 1.5375 1.5241 1.0976 1.5244 1.0951 1.097 1.5244 1.0946 1.0947 1.5297 1.0958 1.0969 1.5246 1.5248 1.097 1.4899 1.0962 1.0945 1.0931 1.0907 1.0919 1.0933 1.0921 1.0919 1.092 1.0935 1.0909 1.3373 1.0868 1.4613 1.0867 1.4956 1.3509 1.0918 1.0917 1.0825 1.4661 1.0843 1.508 1.0926 1.0925 1.0905 1.0905 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 4 8 8 9 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 11 3 3 3 12 12 28 3 3 3 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 13 12 12 14 13 13 15 14 14 14 41 41 42 14 14 17 1 1 2 1 1 1 19 19 45 18 18 18 47 47 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 20 9 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 10 11 27 11 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 2 16 16 19 45 46 45 46 46 47 48 49 48 49 49 118.0325 111.0257 112.179 108.0474 109.9224 107.4466 108.0407 114.6935 109.1379 108.96 108.1538 109.7002 105.8212 112.2136 110.4145 108.7196 108.9473 110.1722 106.1994 115.0113 108.5675 109.4195 108.6749 108.8922 105.8833 110.3566 112.1534 107.8445 110.3981 107.8786 108.0537 112.6472 108.1986 110.0331 108.4308 110.5803 106.7325 111.141 112.0708 111.2331 107.5285 107.5499 107.0858 111.1518 111.5526 111.5791 107.468 107.4142 107.4545 111.2057 110.9914 112.4118 107.4049 107.0561 107.5249 125.0782 115.1722 119.7481 125.0989 118.7332 116.1676 117.3679 116.8393 125.7911 110.1471 110.176 113.3164 106.6668 108.1718 108.1156 127.5565 117.6538 114.7897 122.2803 109.9903 127.7293 107.7799 109.8525 109.888 110.7567 110.7415 107.827 111.795 111.7505 109.147 108.5734 107.7072 107.7045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 8 8 8 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 3 3 28 28 29 29 8 8 39 39 12 12 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 1 1 1 45 45 45 46 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 2 16 19 45 46 5 21 22 5 21 22 5 21 22 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 27 10 11 27 10 11 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 39 13 39 13 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 1 2 1 2 47 48 49 47 48 49 47 48 49 -0.1631 179.744 -179.348 59.8898 -58.5834 170.6991 49.1954 -65.9147 -65.8707 172.6255 57.5154 53.1139 -68.3898 176.5001 -63.703 176.444 60.1835 171.5826 51.7296 -64.531 54.2473 -65.6057 178.1338 -59.9762 60.3709 -179.7836 64.0707 -175.5822 -55.7367 -178.9648 -58.6177 61.2278 -176.2331 62.0164 -54.1144 -54.1931 -175.9437 67.9256 60.7778 -60.9727 -177.1035 -177.0871 -55.1188 60.0027 -54.5022 67.4661 -177.4124 61.6245 -176.4072 -61.2856 172.9411 -63.5233 55.3314 51.0309 174.5665 -66.5788 -63.8673 59.6683 178.523 62.3101 -57.6151 -177.815 -62.2373 177.8374 57.6376 179.8988 59.9735 -60.2263 -178.2089 -58.7024 61.7694 -54.6966 64.8099 -174.7182 63.0597 -177.4338 -56.9619 123.3507 -56.2032 -116.9306 63.5155 -0.2326 -179.7865 -179.2847 0.5177 0.2503 -179.9474 1.9201 -178.5241 -177.8868 1.669 57.9048 -59.5005 179.2279 -121.6067 120.9881 -0.2835 -179.4015 0.5573 0.1123 -179.9289 -178.8075 1.0932 1.2327 -178.8666 -61.0566 60.8726 179.8926 59.1371 -178.9336 -59.9137 178.7153 -59.3555 59.6645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 617 A 598 A 924 617 1372.8420595967 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.43D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.32D-07 NBFU= 597 Berny optimization. local minimum Step number 16 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00109 0.00281 0.00328 0.00411 0.00424 0.00441 0.00444 0.00477 0.00656 0.00889 0.01025 0.01220 0.01292 0.01521 0.01763 0.02019 0.02125 0.02570 0.02795 0.02997 0.03365 0.03434 0.03566 0.03596 0.03638 0.04081 0.04723 0.04778 0.04810 0.04873 0.04910 0.04968 0.05158 0.05334 0.05461 0.05484 0.05486 0.05506 0.05540 0.05583 0.05599 0.05617 0.05720 0.05917 0.07089 0.07154 0.07555 0.08348 0.08771 0.08800 0.09582 0.11309 0.12156 0.12464 0.12482 0.13006 0.13595 0.15116 0.15546 0.15935 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16018 0.16019 0.16041 0.16052 0.16091 0.16161 0.16709 0.17031 0.17076 0.17818 0.20965 0.21641 0.21910 0.22011 0.22135 0.22291 0.22853 0.23185 0.23822 0.24967 0.25420 0.28450 0.29026 0.29509 0.29693 0.29888 0.29946 0.30000 0.30361 0.31360 0.31535 0.32118 0.33375 0.33692 0.33974 0.34018 0.34027 0.34103 0.34130 0.34168 0.34245 0.34291 0.34322 0.34367 0.34417 0.34450 0.34478 0.34511 0.34539 0.34574 0.34581 0.34589 0.34595 0.34638 0.34715 0.34732 0.34751 0.34767 0.34874 0.34921 0.35183 0.35211 0.35464 0.35912 0.37467 0.39982 0.46032 0.52324 0.58749 0.62408 0.90976 -1.04851785e-09 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 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0.05510 0.04817 -3.08845 -1.05629 1.05656 -3.14143 1.02172 3.13457 -1.06342 -3.13420 -1.02135 1.06384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000538 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.603894e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 19 19 17 18 17 4 8 9 20 5 21 22 6 23 24 7 25 26 10 11 27 12 28 29 30 31 32 33 34 35 36 37 38 13 39 14 40 15 16 41 42 43 17 44 19 45 46 47 48 49 1.3553 1.4534 1.2228 1.5385 1.5487 1.5334 1.099 1.5329 1.0964 1.099 1.5331 1.0961 1.0962 1.5392 1.0978 1.099 1.5341 1.5345 1.099 1.4965 1.0984 1.0962 1.0963 1.0928 1.0948 1.0965 1.095 1.095 1.095 1.0967 1.0933 1.343 1.0879 1.4637 1.0884 1.5038 1.3591 1.0951 1.0943 1.0852 1.4651 1.0846 1.5123 1.0928 1.0928 1.0933 1.0933 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 4 8 8 9 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 11 3 3 3 12 12 28 3 3 3 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 13 12 12 14 13 13 15 14 14 14 41 41 42 14 14 17 1 1 2 1 1 1 19 19 45 18 18 18 47 47 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 20 9 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 10 11 27 11 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 2 16 16 19 45 46 45 46 46 47 48 49 48 49 49 117.1977 110.9678 112.3053 107.958 109.7441 107.5119 108.181 115.0143 108.7778 108.6985 108.4294 109.4938 106.0516 112.4008 110.181 108.779 108.8383 110.0201 106.4493 115.2448 108.5422 109.3325 108.4427 108.7521 106.1409 110.4253 112.3224 107.6568 110.3604 107.9204 107.9883 113.6018 107.917 109.4541 108.2776 110.3771 106.9636 110.7015 111.8582 111.0499 107.766 107.7762 107.5123 110.7479 111.4196 111.3386 107.7047 107.6447 107.8139 110.9406 110.6194 112.1582 107.6638 107.4721 107.8 124.8215 115.336 119.8392 125.7537 118.3592 115.884 118.1461 117.0905 124.7625 109.8431 110.0486 112.3846 106.885 108.6258 108.8886 127.786 118.351 113.8628 121.7729 109.7871 128.4394 107.3211 108.6148 108.6033 111.8985 111.9137 108.3905 110.9905 110.9932 109.384 108.7453 108.3241 108.325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 8 8 8 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 3 3 28 28 29 29 8 8 39 39 12 12 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 1 1 1 45 45 45 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 2 16 19 45 46 5 21 22 5 21 22 5 21 22 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 27 10 11 27 10 11 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 39 13 39 13 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 1 2 1 2 47 48 49 47 48 49 47 48 -0.1121 -179.8482 179.9679 58.8171 -58.8696 173.678 51.8673 -63.1817 -63.0752 175.114 60.065 56.1004 -65.7103 179.2406 -63.6207 176.3157 60.25 171.6717 51.6081 -64.4576 54.2285 -65.835 178.0992 -59.1497 61.0523 -178.8292 64.7807 -175.0173 -54.8988 -178.1948 -57.9927 62.1258 -174.4622 63.9639 -52.3714 -52.4631 -174.0369 69.6277 62.8227 -58.7511 -175.0865 -174.9138 -53.1064 62.2608 -52.5773 69.2301 -175.4027 63.702 -174.4906 -59.1234 173.9354 -62.4059 56.3474 52.0743 175.7331 -65.5136 -62.9305 60.7282 179.4815 62.6085 -57.2551 -177.657 -62.1774 177.959 57.5572 -179.966 60.1704 -60.2314 -178.1696 -58.7558 61.635 -54.4747 64.9391 -174.6701 63.2721 -177.3141 -56.9233 121.9522 -57.3897 -118.1887 62.4694 -1.4155 179.2426 -179.2328 0.1075 0.0815 179.4218 -0.1609 179.5127 -179.5156 0.1579 62.0659 -55.3469 -176.8801 -117.5803 125.0069 3.4736 -179.2461 0.8711 0.4035 -179.4793 -177.1194 3.167 2.7678 -176.9458 -60.5223 60.5354 -179.9921 58.5381 179.5957 -60.9317 -179.5774 -58.5197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0441485546 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.349,-2.2013,1.2924;3.916,-2.4327,-.883;-3.4702,-.1835,.105;-2.6663,1.1097,.2436;-3.2263,2.2944,-.5353;-2.3339,3.5259,-.4319;-2.8711,4.7747,-1.1333;-2.7169,-1.3707,.7269;-4.8581,-.0673,.7241;-1.9912,5.9794,-.8191;-2.9889,4.5814,-2.6413;-1.4336,-1.6648,.0294;-.2313,-1.698,.6138;1.0293,-1.9718,-.0727;.9736,-2.1916,-1.551;2.1456,-1.9943,.6879;3.5233,-2.2315,.2461;5.7454,-2.4199,1.055;6.4545,-2.3527,2.3841;-3.592,-.3952,-.9651;-1.6402,.9327,-.0956;-2.5893,1.3693,1.3066;-4.2277,2.5497,-.1743;-3.3451,2.0012,-1.5833;-2.1805,3.7575,.6281;-1.341,3.2917,-.8348;-3.8739,4.9776,-.7373;-3.3589,-2.2567,.6596;-2.5428,-1.1879,1.7919;-4.796,.1622,1.791;-5.4525,.7168,.2534;-5.4169,-.9996,.6199;-.9736,5.8323,-1.1909;-1.9247,6.1581,.2562;-2.3787,6.8906,-1.2793;-3.3435,5.4914,-3.1297;-2.0196,4.3306,-3.0809;-3.6854,3.7843,-2.9053;-1.5203,-1.855,-1.0372;-.1638,-1.5061,1.6813;.5336,-1.3226,-2.0441;.3288,-3.042,-1.7811;1.9441,-2.3756,-1.9937;2.0333,-1.8182,1.7519;6.1294,-1.6581,.3723;5.8944,-3.3952,.5858;6.3356,-1.3776,2.8576;6.0964,-3.1191,3.0724;7.5209,-2.5183,2.2292; 0.000000 2.230112 0.000000 8.162197 7.784120 0.000000 7.827936 7.559461 1.529042 0.000000 8.996489 8.572044 2.570856 1.524406 0.000000 8.968569 8.647042 3.916516 2.530750 1.524402 0.000000 10.328524 9.903306 5.145469 3.920439 2.575988 1.529725 0.000000 7.136954 6.907663 1.537455 2.527574 3.909669 5.046407 6.422614 0.000000 9.468230 9.228431 1.524121 2.533853 3.134708 4.540815 5.553642 2.506718 0.000000 10.563113 10.279243 6.404876 5.029772 3.896840 2.507366 1.524562 7.545883 6.867548 0.000000 10.738816 9.998348 5.520641 4.525360 3.117952 2.534643 1.524849 6.844386 6.035701 2.503993 0.000000 5.943185 5.480985 2.519466 3.043545 4.382627 5.288332 6.699612 1.489919 3.842086 7.711262 6.968871 0.000000 4.657520 4.469970 3.611559 3.734886 5.121475 5.727424 7.205300 2.509624 4.907019 8.005737 7.591414 1.337268 0.000000 3.596653 3.033501 4.845189 4.822175 6.043572 6.454856 7.864689 3.877509 6.238918 8.538221 8.104765 2.484136 1.461303 0.000000 4.413405 3.026950 5.149997 5.231462 6.228558 6.699435 7.967802 4.413893 6.610393 8.722990 7.922320 2.927412 2.526196 1.495613 0.000000 2.294129 2.407134 5.929299 5.743394 6.981868 7.196704 8.619932 4.902502 7.264085 9.108396 8.982481 3.654205 2.396448 1.350918 2.534775 0.000000 1.333170 1.212321 7.288597 7.033815 8.164035 8.241025 9.585308 6.317597 8.669491 9.947984 9.856994 4.993906 3.810063 2.527602 3.119647 1.466065 0.000000 1.433251 2.665057 9.530588 9.158221 10.258916 10.140951 11.436574 8.533411 10.866415 11.572137 11.788437 7.291131 6.036276 4.869658 5.441827 3.643400 2.372249 0.000000 2.376580 4.138163 10.411569 9.987958 11.128231 10.941890 12.253168 9.371529 11.659962 12.288788 12.748085 8.260805 6.947132 5.967691 6.749198 4.644601 3.630128 1.507969 0.000000 8.450866 7.780037 1.097614 2.140703 2.748073 4.152328 5.222561 2.140192 2.136321 6.574068 5.285727 2.694329 3.935041 4.963758 4.941148 6.181391 7.447567 9.765610 10.769473 0.000000 6.900621 6.543548 2.152943 1.095109 2.136197 2.705388 4.165687 2.672346 3.467983 5.110340 4.648881 2.608657 3.067349 3.944986 4.325668 4.849057 6.065514 8.192117 9.081157 2.515687 0.000000 7.803096 7.846590 2.152021 1.096950 2.157431 2.781823 4.198747 2.803551 2.747910 5.111687 5.105189 3.488899 3.930411 5.114636 5.791372 5.840848 7.173113 9.159031 9.838915 3.046234 1.748596 0.000000 9.913715 9.573229 2.849898 2.164731 1.094613 2.146062 2.776772 4.296976 2.837826 4.144926 3.427542 5.060601 5.885122 6.934696 7.171338 7.874618 9.116670 11.210260 12.028644 3.114710 3.052182 2.504191 0.000000 9.226534 8.536624 2.763883 2.143185 1.094676 2.161715 2.849439 4.135408 3.448510 4.271150 2.811275 4.437764 5.311008 6.099349 6.019267 7.160287 8.272658 10.447166 11.433681 2.487111 2.502322 3.053270 1.750734 0.000000 8.864678 8.818761 4.179577 2.719331 2.142053 1.095801 2.148097 5.157157 4.669963 2.658375 3.467161 5.506147 5.793268 6.604464 7.077371 7.197348 8.279328 10.057941 10.722952 4.666436 2.965706 2.516180 2.508769 3.054760 0.000000 8.189802 7.772211 4.182562 2.771346 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AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0661,-.7628,-.5972;4.5523,-.5601,1.5873;-2.5278,2.2854,-.2192;-2.6129,.7874,-.5592;-3.917,.1003,-.1384;-3.8848,-1.4131,-.3815;-5.2047,-2.152,-.0965;-1.1205,2.8472,-.5392;-3.5935,3.1099,-.9513;-5.0961,-3.6234,-.5166;-5.6255,-2.0467,1.3754;-.0298,2.2347,.2822;1.0388,1.5933,-.2179;2.1085,.9734,.5659;2.0262,1.0524,2.0654;3.1052,.3593,-.1243;4.2717,-.3425,.4173;6.275,-1.4856,-.2386;6.9834,-1.8446,-1.5256;-2.6905,2.3973,.8619;-1.7762,.268,-.0772;-2.4652,.6627,-1.6411;-4.7641,.5288,-.6863;-4.0977,.3061,.923;-3.6051,-1.5928,-1.4277;-3.0892,-1.8628,.229;-5.9881,-1.6827,-.7079;-1.135,3.9277,-.3418;-.9109,2.7201,-1.6077;-3.4887,3.0018,-2.0373;-4.6055,2.7982,-.6813;-3.5012,4.1739,-.7109;-4.3243,-4.1382,.0677;-4.8314,-3.7186,-1.5749;-6.041,-4.1537,-.3586;-6.5486,-2.6063,1.5595;-4.849,-2.4611,2.0297;-5.8026,-1.0119,1.6806;-.1507,2.3266,1.3594;1.1309,1.5072,-1.299;1.1271,.535,2.4161;1.9361,2.0961,2.3817;2.8912,.6118,2.5504;3.0651,.3723,-1.2081;5.9939,-2.3734,.3333;6.8883,-.8444,.3993;6.3541,-2.4795,-2.1551;7.2512,-.9467,-2.0889;7.9015,-2.392,-1.2941; 0.4282813 0.1051360 0.0918248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 598 600 600 600 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.46D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.51D-07 NBFU= 597 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 49 MxSgA2= 49. 1 -8.40156328e-01 5.41272231e-01 -7.24598937e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002234689 0.001606765 0.013852572 0.006622110 -0.002892840 -0.016352244 -0.001366426 -0.000347463 -0.001049603 0.002380231 0.000788905 0.000305230 -0.001891940 -0.000090463 -0.000905354 0.001316804 -0.000321535 0.001547899 -0.001054373 0.000878748 0.000811818 0.000347223 -0.002399734 0.001285590 -0.004365492 0.000430782 0.000516105 0.001535602 0.003644258 0.001116021 -0.001508180 -0.000409152 -0.004217819 -0.002144121 -0.001839638 -0.001646176 0.002170319 -0.000490300 0.001233873 -0.004732418 0.001072867 -0.000226750 0.001848624 -0.001097402 -0.004576523 0.003737127 0.000274479 0.002792757 -0.015018311 0.001845051 0.003050707 0.011169357 -0.001525037 -0.001163000 0.002204487 0.000033273 0.002815595 0.000130640 -0.000147548 -0.001089112 0.000782198 -0.000459330 -0.000323378 -0.000230354 0.000154528 0.001474308 -0.000872052 0.000428855 0.000554881 0.000133092 -0.000386999 -0.000958181 0.000001158 0.000325036 0.001402563 0.001296451 -0.000199028 -0.000882849 -0.001298980 0.000091160 0.000588507 -0.001005718 -0.001258463 -0.000200960 0.000190387 0.000706140 0.001120843 0.000728044 0.000462171 0.002084547 -0.000633586 0.001328140 -0.000749984 -0.000755604 -0.001993424 -0.000198073 0.001902257 -0.000796203 -0.000973306 0.000071349 0.000062441 0.002140103 -0.000932010 0.001673088 -0.001178010 -0.000599527 0.002014988 -0.000618433 0.002198986 -0.000451412 -0.000355170 -0.001101127 -0.001321487 -0.000095400 -0.000344647 0.000206474 -0.000462154 -0.000070118 0.000275747 0.001023052 -0.001008288 0.001732867 -0.000428489 -0.001458657 -0.001592501 -0.000042803 0.002369779 -0.000249995 0.000619420 0.001810095 -0.000138944 0.000421836 -0.002004967 0.000950198 -0.001245078 -0.002287186 -0.000696381 -0.001005779 -0.001304648 0.001954978 0.000192620 -0.001742863 -0.001420793 0.000633413 0.002550581 -0.000415865 -0.000639631 0.016352244 0.002834105 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -816.627419509793 -816.627424053727 -0.000004543934 -816.627424091368 -0.000000037641 -816.627424093009 -0.000000001641 -816.627424096449 -0.000000003440 -816.627424096625 -0.000000000176 -816.627424096683 -0.000000000057 -816.627424096648 0.000000000035 -816.627424097 8 8.127441487307e+02 -4.625974278573e+03 1.632548759304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414803940 LenY= 1414422634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74299.200S 2024-09-20T15:53:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119189 -0.405690 0.446133 -0.220328 -0.415883 -0.390487 0.293997 -0.724788 -0.735786 -0.656281 -0.603413 0.095357 0.064891 0.704742 -0.905766 -0.397990 -0.089017 0.017647 -0.551722 0.144182 0.159638 0.149138 0.141712 0.141294 0.144623 0.147975 0.131691 0.169616 0.161300 0.153292 0.152937 0.142563 0.143526 0.141737 0.141695 0.139586 0.144057 0.145951 0.159856 0.137548 0.174485 0.176605 0.175683 0.156810 0.173344 0.173242 0.152929 0.153109 0.163450 -0.00000 -19.16523 -19.11123 -10.30456 -10.22201 -10.20734 -10.17983 -10.17611 -10.17185 -10.16853 -10.16494 -10.16327 -10.15936 -10.15929 -10.15239 -10.15197 -10.15154 -10.14919 -10.14711 -10.14676 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3.00209 3.00781 3.01413 3.01934 3.02576 3.04292 3.05306 3.06269 3.07273 3.09779 3.14545 3.15621 3.16358 3.17793 3.21300 3.22159 3.24955 3.29150 3.33111 3.34435 3.36130 3.38962 3.42127 3.51337 3.53865 3.58007 3.61844 3.65915 3.67963 3.78429 3.79398 3.80567 3.80621 3.80760 3.81133 3.81865 3.82030 3.82112 3.83073 3.84212 3.86366 3.86961 3.87552 3.89629 3.92989 4.00728 4.01419 4.05099 4.07811 4.11684 4.12138 4.20945 4.24342 4.27610 4.31067 4.31403 4.34241 4.41420 4.43023 4.52421 4.99003 5.05753 5.24442 5.36047 5.66430 5.86586 23.67728 23.81383 23.84249 23.84864 23.85380 23.87271 23.90697 23.91543 23.93435 23.95250 23.97755 23.97903 23.98423 23.98596 23.98765 24.16792 24.23963 49.90197 50.02201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.136238 -0.403566 0.446727 -0.235465 -0.437465 -0.382006 0.294035 -0.700811 -0.725610 -0.658227 -0.604673 0.081313 0.087050 0.709069 -0.895335 -0.399782 -0.136727 0.028434 -0.558819 0.144624 0.159701 0.151260 0.144647 0.145453 0.145018 0.149499 0.132679 0.169616 0.161783 0.154599 0.154945 0.143405 0.144406 0.142638 0.142722 0.140346 0.144560 0.147550 0.160105 0.139549 0.178098 0.174286 0.175873 0.159401 0.173816 0.174339 0.153802 0.154361 0.165013 -0.00000 -9.24592161e-01 5.46022058e-01 -7.25836172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3501 1.3878 -1.8449 3.2943 -119.0378 -118.5568 -125.0112 -7.0199 -10.7123 3.4990 1.8308 2.3118 -4.1426 -7.0199 -10.7123 3.4990 127.8529 0.8930 -9.6321 30.6490 -42.4643 -61.8085 -10.5053 8.5772 5.0823 10.3402 -11725.5433 -2915.5198 -877.6047 -388.7022 -272.4611 -144.5719 16.3504 -29.1853 19.3377 -2525.3194 -2424.8368 -627.1016 71.0837 -17.8576 4.3487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -816.6274241 2.909E-9 2.323E-6 5.5609131,-4.4862913,-1.0746217,3.3333881,7.9025667,-2.2178991 C01 [X(C17H30O2)] -1.1072758 0.2641441 0.6196911 0.000012817 -0.000002351 -0.000002304 0.000002755 -0.000002087 0.000000229 -0.000000628 -0.000000770 0.000000157 0.000002738 0.000000769 0.000000735 -0.000001164 0.000000862 -0.000001302 0.000001517 -0.000002808 0.000000729 -0.000000400 0.000000812 0.000000129 0.000000215 -0.000000594 0.000001704 -0.000003134 0.000000015 0.000000853 0.000000651 0.000002108 0.000001197 -0.000001149 -0.000000014 -0.000003026 0.000001711 -0.000000387 -0.000001549 -0.000004212 0.000000197 0.000002577 0.000006550 0.000002511 -0.000002002 0.000001035 -0.000000813 -0.000002039 -0.000005195 -0.000000471 0.000000119 -0.000008239 0.000003191 0.000000646 -0.000015104 0.000003061 0.000002361 0.000005210 -0.000000409 0.000002826 0.000000704 0.000001195 0.000001113 -0.000001474 -0.000000422 -0.000000442 -0.000000573 -0.000000699 -0.000001158 0.000001846 -0.000000326 0.000000816 0.000000294 0.000000251 0.000001466 -0.000001052 0.000000259 -0.000000852 -0.000001416 0.000000444 0.000000433 0.000001528 -0.000000147 -0.000000736 0.000000432 0.000000542 -0.000001330 0.000000145 0.000000193 -0.000001618 0.000000424 -0.000000022 -0.000001599 0.000000522 -0.000000927 -0.000000129 0.000001339 0.000001057 0.000000084 -0.000001074 -0.000000518 0.000000573 -0.000000502 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AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3619,-2.1961,1.3413;3.9638,-2.4948,-.8563;-3.4747,-.1871,.0557;-2.6485,1.1041,.1867;-3.2344,2.3243,-.5329;-2.3004,3.5388,-.4785;-2.8754,4.8363,-1.0744;-2.7247,-1.3905,.6787;-4.8636,-.0565,.6921;-1.9173,6.0089,-.8286;-3.1836,4.7035,-2.5717;-1.4399,-1.7197,-.0144;-.2344,-1.7456,.5769;1.036,-2.0491,-.0839;1.013,-2.3663,-1.5537;2.1566,-2.0155,.6842;3.539,-2.2629,.2665;5.7796,-2.4149,1.107;6.4808,-2.2902,2.4411;-3.6064,-.3979,-1.0148;-1.6416,.9203,-.2064;-2.5209,1.3339,1.2538;-4.1981,2.5987,-.0886;-3.4389,2.0545,-1.5755;-2.0328,3.7267,.5695;-1.3608,3.2987,-.9954;-3.8174,5.0542,-.552;-3.3835,-2.2674,.6179;-2.5459,-1.1979,1.7429;-4.7803,.1864,1.7579;-5.4569,.7285,.2166;-5.4254,-.9922,.6055;-.9582,5.839,-1.3322;-1.7138,6.142,.2391;-2.3308,6.9482,-1.2105;-3.5604,5.6475,-2.979;-2.2779,4.438,-3.1303;-3.9363,3.9362,-2.7713;-1.5267,-1.9387,-1.0765;-.1742,-1.5134,1.6386;.6394,-1.5031,-2.1145;.3242,-3.1941,-1.7481;1.9944,-2.629,-1.9351;2.0518,-1.7825,1.7383;6.1335,-1.6706,.3894;5.9114,-3.407,.6681;6.3331,-1.2954,2.8698;6.1109,-3.0364,3.1493;7.5541,-2.4494,2.3033; Gaussian 16 GINC-HAMILTON26 ALCAMI Optimization Hydroprene CONF218 octanol EM64L-G16RevC.01 141 C1[X(C17H30O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3619,-2.1961,1.3413;3.9638,-2.4948,-.8563;-3.4747,-.1871,.0557;-2.6485,1.1041,.1867;-3.2344,2.3243,-.5329;-2.3004,3.5388,-.4785;-2.8754,4.8363,-1.0744;-2.7247,-1.3905,.6787;-4.8636,-.0565,.6921;-1.9173,6.0089,-.8286;-3.1836,4.7035,-2.5717;-1.4399,-1.7197,-.0144;-.2344,-1.7456,.5769;1.036,-2.0491,-.0839;1.013,-2.3663,-1.5537;2.1566,-2.0155,.6842;3.539,-2.2629,.2665;5.7796,-2.4149,1.107;6.4808,-2.2902,2.4411;-3.6064,-.3979,-1.0148;-1.6416,.9203,-.2064;-2.5209,1.3339,1.2538;-4.1981,2.5987,-.0886;-3.4389,2.0545,-1.5755;-2.0328,3.7267,.5695;-1.3608,3.2987,-.9954;-3.8174,5.0542,-.552;-3.3835,-2.2674,.6179;-2.5459,-1.1979,1.7429;-4.7803,.1864,1.7579;-5.4569,.7285,.2166;-5.4254,-.9922,.6055;-.9582,5.839,-1.3322;-1.7138,6.142,.2391;-2.3308,6.9482,-1.2105;-3.5604,5.6475,-2.979;-2.2779,4.438,-3.1303;-3.9363,3.9362,-2.7713;-1.5267,-1.9387,-1.0765;-.1742,-1.5134,1.6386;.6394,-1.5031,-2.1145;.3242,-3.1941,-1.7481;1.9944,-2.629,-1.9351;2.0518,-1.7825,1.7383;6.1335,-1.6706,.3894;5.9114,-3.407,.6681;6.3331,-1.2954,2.8698;6.1109,-3.0364,3.1493;7.5541,-2.4494,2.3033; Optimization Hydroprene CONF218 octanol Redundant internal coordinates found in file. (old form). 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 19 19 17 18 17 4 8 9 20 5 21 22 6 23 24 7 25 26 10 11 27 12 28 29 30 31 32 33 34 35 36 37 38 13 39 14 40 15 16 41 42 43 17 44 19 45 46 47 48 49 1.3553 1.4534 1.2228 1.5385 1.5487 1.5334 1.099 1.5329 1.0964 1.099 1.5331 1.0961 1.0962 1.5392 1.0978 1.099 1.5341 1.5345 1.099 1.4965 1.0984 1.0962 1.0963 1.0928 1.0948 1.0965 1.095 1.095 1.095 1.0967 1.0933 1.343 1.0879 1.4637 1.0884 1.5038 1.3591 1.0951 1.0943 1.0852 1.4651 1.0846 1.5123 1.0928 1.0928 1.0933 1.0933 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 4 4 4 8 8 9 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 11 3 3 3 12 12 28 3 3 3 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 13 12 12 14 13 13 15 14 14 14 41 41 42 14 14 17 1 1 2 1 1 1 19 19 45 18 18 18 47 47 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 20 9 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 10 11 27 11 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 2 16 16 19 45 46 45 46 46 47 48 49 48 49 49 117.1977 110.9678 112.3053 107.958 109.7441 107.5119 108.181 115.0143 108.7778 108.6985 108.4294 109.4938 106.0516 112.4008 110.181 108.779 108.8383 110.0201 106.4493 115.2448 108.5422 109.3325 108.4427 108.7521 106.1409 110.4253 112.3224 107.6568 110.3604 107.9204 107.9883 113.6018 107.917 109.4541 108.2776 110.3771 106.9636 110.7015 111.8582 111.0499 107.766 107.7762 107.5123 110.7479 111.4196 111.3386 107.7047 107.6447 107.8139 110.9406 110.6194 112.1582 107.6638 107.4721 107.8 124.8215 115.336 119.8392 125.7537 118.3592 115.884 118.1461 117.0905 124.7625 109.8431 110.0486 112.3846 106.885 108.6258 108.8886 127.786 118.351 113.8628 121.7729 109.7871 128.4394 107.3211 108.6148 108.6033 111.8985 111.9137 108.3905 110.9905 110.9932 109.384 108.7453 108.3241 108.325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 17 17 17 8 8 8 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 3 3 28 28 29 29 8 8 39 39 12 12 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 1 1 1 45 45 45 46 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 2 16 19 45 46 5 21 22 5 21 22 5 21 22 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 27 10 11 27 10 11 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 39 13 39 13 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 1 2 1 2 47 48 49 47 48 49 47 48 49 -0.1121 -179.8482 179.9679 58.8171 -58.8696 173.678 51.8673 -63.1817 -63.0752 175.114 60.065 56.1004 -65.7103 179.2406 -63.6207 176.3157 60.25 171.6717 51.6081 -64.4576 54.2285 -65.835 178.0992 -59.1497 61.0523 -178.8292 64.7807 -175.0173 -54.8988 -178.1948 -57.9927 62.1258 -174.4622 63.9639 -52.3714 -52.4631 -174.0369 69.6277 62.8227 -58.7511 -175.0865 -174.9138 -53.1064 62.2608 -52.5773 69.2301 -175.4027 63.702 -174.4906 -59.1234 173.9354 -62.4059 56.3474 52.0743 175.7331 -65.5136 -62.9305 60.7282 179.4815 62.6085 -57.2551 -177.657 -62.1774 177.959 57.5572 -179.966 60.1704 -60.2314 -178.1696 -58.7558 61.635 -54.4747 64.9391 -174.6701 63.2721 -177.3141 -56.9233 121.9522 -57.3897 -118.1887 62.4694 -1.4155 179.2426 -179.2328 0.1075 0.0815 179.4218 -0.1609 179.5127 -179.5156 0.1579 62.0659 -55.3469 -176.8801 -117.5803 125.0069 3.4736 -179.2461 0.8711 0.4035 -179.4793 -177.1194 3.167 2.7678 -176.9458 -60.5223 60.5354 -179.9921 58.5381 179.5957 -60.9317 -179.5774 -58.5197 60.9528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00112 0.00156 0.00199 0.00222 0.00253 0.00295 0.00315 0.00336 0.00349 0.00382 0.00399 0.00478 0.00919 0.01572 0.01884 0.02045 0.02247 0.02326 0.02586 0.02999 0.03374 0.03510 0.03650 0.03712 0.03791 0.03828 0.03900 0.03960 0.04064 0.04245 0.04260 0.04364 0.04400 0.04423 0.04472 0.04496 0.04540 0.04557 0.04612 0.04670 0.04696 0.04746 0.04777 0.05510 0.05750 0.06205 0.07131 0.07189 0.07480 0.07581 0.07803 0.09555 0.09819 0.11120 0.11741 0.11814 0.11982 0.12014 0.12141 0.12157 0.12208 0.12432 0.12857 0.13095 0.13273 0.13400 0.13482 0.13560 0.13652 0.14099 0.14145 0.14186 0.14310 0.14847 0.16525 0.16687 0.17071 0.17409 0.17735 0.18104 0.18278 0.18693 0.19190 0.19413 0.20056 0.21622 0.22630 0.22976 0.24015 0.25339 0.26820 0.27112 0.27449 0.27678 0.28046 0.28570 0.29317 0.29486 0.30367 0.30534 0.31166 0.31648 0.31710 0.31831 0.32101 0.32117 0.32205 0.32271 0.32486 0.32548 0.32644 0.32695 0.32777 0.32877 0.32922 0.32974 0.33065 0.33294 0.33353 0.33367 0.33393 0.33508 0.33522 0.33607 0.33885 0.34016 0.34138 0.34183 0.34486 0.34813 0.35060 0.35099 0.35719 0.37961 0.38777 0.43710 0.46856 0.58710 0.60772 0.77346 Angle between quadratic step and forces= 76.45 degrees. 1 2 0.00023799 0.00000003 0.00000001 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 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 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 2.56114 2.74654 2.31069 2.90730 2.92667 2.89776 2.07673 2.89683 2.07199 2.07682 2.89718 2.07127 2.07144 2.90874 2.07453 2.07688 2.89895 2.89973 2.07674 2.82798 2.07576 2.07156 2.07175 2.06513 2.06881 2.07204 2.06932 2.06925 2.06924 2.07249 2.06599 2.53783 2.05580 2.76609 2.05686 2.84183 2.56824 2.06949 2.06793 2.05065 2.76857 2.04965 2.85786 2.06518 2.06512 2.06598 2.06598 2.06684 2.04549 1.93675 1.96010 1.88422 1.91540 1.87644 1.88811 2.00738 1.89853 1.89715 1.89245 1.91103 1.85095 1.96176 1.92302 1.89855 1.89959 1.92021 1.85789 2.01140 1.89442 1.90821 1.89268 1.89808 1.85251 1.92729 1.96040 1.87897 1.92615 1.88357 1.88475 1.98273 1.88351 1.91033 1.88980 1.92644 1.86687 1.93211 1.95229 1.93819 1.88087 1.88105 1.87644 1.93291 1.94464 1.94323 1.87980 1.87875 1.88171 1.93628 1.93067 1.95753 1.87909 1.87574 1.88147 2.17855 2.01299 2.09159 2.19482 2.06576 2.02256 2.06204 2.04361 2.17752 1.91712 1.92071 1.96148 1.86549 1.89588 1.90046 2.23029 2.06562 1.98728 2.12534 1.91615 2.24169 1.87311 1.89569 1.89549 1.95300 1.95326 1.89177 1.93715 1.93720 1.90911 1.89796 1.89061 1.89063 -0.00196 -3.13894 3.14103 1.02655 -1.02747 3.03125 0.90526 -1.10273 -1.10087 3.05632 1.04833 0.97914 -1.14686 3.12834 -1.11039 3.07729 1.05156 2.99624 0.90073 -1.12500 0.94647 -1.14904 3.10842 -1.03236 1.06556 -3.12116 1.13064 -3.05463 -0.95816 -3.11009 -1.01216 1.08430 -3.04494 1.11638 -0.91405 -0.91565 -3.03752 1.21523 1.09646 -1.02540 -3.05584 -3.05282 -0.92688 1.08666 -0.91765 1.20829 -3.06135 1.11181 -3.04543 -1.03190 3.03574 -1.08919 0.98345 0.90887 3.06712 -1.14343 -1.09834 1.05991 3.13254 1.09272 -0.99929 -3.10070 -1.08520 3.10597 1.00456 -3.14100 1.05017 -1.05124 -3.10965 -1.02548 1.07573 -0.95076 1.13340 -3.04857 1.10431 -3.09471 -0.99350 2.12847 -1.00164 -2.06278 1.09030 -0.02471 3.12837 -3.12820 0.00188 0.00142 3.13150 -0.00281 3.13309 -3.13314 0.00276 1.08325 -0.96598 -3.08714 -2.05216 2.18178 0.06063 -3.12844 0.01520 0.00704 -3.13250 -3.09132 0.05527 0.04831 -3.08829 -1.05631 1.05654 -3.14145 1.02168 3.13454 -1.06346 -3.13422 -1.02136 1.06383 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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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0.00015 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00016 0.00016 0.00003 0.00005 0.00004 0.00002 0.00003 0.00003 0.00003 0.00005 0.00004 -0.00021 -0.00021 -0.00021 -0.00023 -0.00023 -0.00023 -0.00021 -0.00022 -0.00021 -0.00021 -0.00022 -0.00021 -0.00020 -0.00021 -0.00020 -0.00020 -0.00021 -0.00020 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00013 -0.00013 -0.00012 -0.00013 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00015 -0.00016 -0.00016 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00008 0.00010 0.00009 0.00009 0.00011 0.00010 -0.00000 -0.00004 -0.00001 -0.00005 -0.00030 -0.00033 -0.00027 -0.00030 0.00004 0.00002 0.00003 0.00007 0.00005 0.00006 0.00002 -0.00000 0.00001 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00013 0.00013 0.00013 0.00014 0.00014 0.00013 0.00014 0.00014 0.00013 0.00014 0.00013 0.00012 0.00012 0.00011 0.00012 0.00012 0.00011 0.00015 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00016 0.00016 0.00003 0.00005 0.00004 0.00002 0.00003 0.00003 0.00003 0.00005 0.00004 -0.00021 -0.00021 -0.00021 -0.00023 -0.00023 -0.00023 -0.00021 -0.00022 -0.00021 -0.00021 -0.00022 -0.00021 -0.00020 -0.00021 -0.00020 -0.00020 -0.00021 -0.00020 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00013 -0.00013 -0.00012 -0.00013 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00015 -0.00016 -0.00016 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00008 0.00010 0.00009 0.00009 0.00011 0.00010 -0.00000 -0.00004 -0.00001 -0.00005 -0.00030 -0.00033 -0.00027 -0.00030 0.00004 0.00002 0.00003 0.00007 0.00005 0.00006 0.00002 -0.00000 0.00001 2.56116 2.74649 2.31069 2.90730 2.92667 2.89777 2.07673 2.89683 2.07198 2.07681 2.89717 2.07126 2.07143 2.90875 2.07453 2.07687 2.89895 2.89974 2.07674 2.82798 2.07575 2.07155 2.07174 2.06513 2.06880 2.07204 2.06931 2.06925 2.06924 2.07249 2.06598 2.53783 2.05579 2.76609 2.05685 2.84183 2.56823 2.06949 2.06793 2.05064 2.76856 2.04965 2.85788 2.06519 2.06513 2.06598 2.06598 2.06684 2.04549 1.93676 1.96011 1.88421 1.91540 1.87644 1.88812 2.00737 1.89852 1.89715 1.89245 1.91103 1.85096 1.96177 1.92301 1.89855 1.89958 1.92022 1.85790 2.01141 1.89441 1.90822 1.89268 1.89807 1.85252 1.92728 1.96040 1.87897 1.92614 1.88357 1.88476 1.98273 1.88350 1.91033 1.88980 1.92644 1.86688 1.93210 1.95229 1.93818 1.88088 1.88105 1.87645 1.93291 1.94464 1.94323 1.87980 1.87875 1.88171 1.93628 1.93066 1.95754 1.87909 1.87574 1.88147 2.17854 2.01300 2.09160 2.19482 2.06577 2.02255 2.06204 2.04361 2.17752 1.91711 1.92071 1.96148 1.86549 1.89589 1.90047 2.23028 2.06564 1.98727 2.12532 1.91615 2.24171 1.87312 1.89571 1.89550 1.95299 1.95325 1.89174 1.93714 1.93719 1.90911 1.89796 1.89062 1.89064 -0.00194 -3.13895 3.14100 1.02652 -1.02750 3.03138 0.90539 -1.10260 -1.10074 3.05646 1.04847 0.97927 -1.14672 3.12848 -1.11026 3.07743 1.05169 2.99635 0.90085 -1.12489 0.94658 -1.14892 3.10853 -1.03221 1.06571 -3.12101 1.13079 -3.05447 -0.95801 -3.10993 -1.01200 1.08446 -3.04491 1.11643 -0.91401 -0.91564 -3.03748 1.21526 1.09649 -1.02535 -3.05579 -3.05303 -0.92710 1.08645 -0.91787 1.20806 -3.06158 1.11160 -3.04565 -1.03211 3.03553 -1.08941 0.98324 0.90867 3.06691 -1.14363 -1.09855 1.05969 3.13234 1.09259 -0.99942 -3.10083 -1.08532 3.10585 1.00443 -3.14112 1.05005 -1.05137 -3.10979 -1.02564 1.07558 -0.95092 1.13324 -3.04873 1.10415 -3.09488 -0.99366 2.12847 -1.00164 -2.06279 1.09028 -0.02470 3.12837 -3.12818 0.00189 0.00144 3.13152 -0.00278 3.13310 -3.13311 0.00278 1.08334 -0.96589 -3.08705 -2.05207 2.18189 0.06072 -3.12844 0.01517 0.00703 -3.13255 -3.09162 0.05494 0.04804 -3.08859 -1.05627 1.05656 -3.14142 1.02175 3.13459 -1.06340 -3.13420 -1.02136 1.06384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001097 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.009033e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 19 19 17 18 17 4 8 9 20 5 21 22 6 23 24 7 25 26 10 11 27 12 28 29 30 31 32 33 34 35 36 37 38 13 39 14 40 15 16 41 42 43 17 44 19 45 46 47 48 49 1.3553 1.4534 1.2228 1.5385 1.5487 1.5334 1.099 1.5329 1.0964 1.099 1.5331 1.0961 1.0962 1.5392 1.0978 1.099 1.5341 1.5345 1.099 1.4965 1.0984 1.0962 1.0963 1.0928 1.0948 1.0965 1.095 1.095 1.095 1.0967 1.0933 1.343 1.0879 1.4637 1.0884 1.5038 1.3591 1.0951 1.0943 1.0852 1.4651 1.0846 1.5123 1.0928 1.0928 1.0933 1.0933 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 4 8 8 9 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 11 3 3 3 12 12 28 3 3 3 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 13 12 12 14 13 13 15 14 14 14 41 41 42 14 14 17 1 1 2 1 1 1 19 19 45 18 18 18 47 47 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 20 9 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 10 11 27 11 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 2 16 16 19 45 46 45 46 46 47 48 49 48 49 49 117.1977 110.9678 112.3053 107.958 109.7441 107.5119 108.181 115.0143 108.7778 108.6985 108.4294 109.4938 106.0516 112.4008 110.181 108.779 108.8383 110.0201 106.4493 115.2448 108.5422 109.3325 108.4427 108.7521 106.1409 110.4253 112.3224 107.6568 110.3604 107.9204 107.9883 113.6018 107.917 109.4541 108.2776 110.3771 106.9636 110.7015 111.8582 111.0499 107.766 107.7762 107.5123 110.7479 111.4196 111.3386 107.7047 107.6447 107.8139 110.9406 110.6194 112.1582 107.6638 107.4721 107.8 124.8215 115.336 119.8392 125.7537 118.3592 115.884 118.1461 117.0905 124.7625 109.8431 110.0486 112.3846 106.885 108.6258 108.8886 127.786 118.351 113.8628 121.7729 109.7871 128.4394 107.3211 108.6148 108.6033 111.8985 111.9137 108.3905 110.9905 110.9932 109.384 108.7453 108.3241 108.325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 8 8 8 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 3 3 28 28 29 29 8 8 39 39 12 12 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 1 1 1 45 45 45 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 2 16 19 45 46 5 21 22 5 21 22 5 21 22 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 27 10 11 27 10 11 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 39 13 39 13 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 1 2 1 2 47 48 49 47 48 49 47 48 -0.1121 -179.8482 179.9679 58.8171 -58.8696 173.678 51.8673 -63.1817 -63.0752 175.114 60.065 56.1004 -65.7103 179.2406 -63.6207 176.3157 60.25 171.6717 51.6081 -64.4576 54.2285 -65.835 178.0992 -59.1497 61.0523 -178.8292 64.7807 -175.0173 -54.8988 -178.1948 -57.9927 62.1258 -174.4622 63.9639 -52.3714 -52.4631 -174.0369 69.6277 62.8227 -58.7511 -175.0865 -174.9138 -53.1064 62.2608 -52.5773 69.2301 -175.4027 63.702 -174.4906 -59.1234 173.9354 -62.4059 56.3474 52.0743 175.7331 -65.5136 -62.9305 60.7282 179.4815 62.6085 -57.2551 -177.657 -62.1774 177.959 57.5572 -179.966 60.1704 -60.2314 -178.1696 -58.7558 61.635 -54.4747 64.9391 -174.6701 63.2721 -177.3141 -56.9233 121.9522 -57.3897 -118.1887 62.4694 -1.4155 179.2426 -179.2328 0.1075 0.0815 179.4218 -0.1609 179.5127 -179.5156 0.1579 62.0659 -55.3469 -176.8801 -117.5803 125.0069 3.4736 -179.2461 0.8711 0.4035 -179.4793 -177.1194 3.167 2.7678 -176.9458 -60.5223 60.5354 -179.9921 58.5381 179.5957 -60.9317 -179.5774 -58.5197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 74 74 1364.0995019101 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439819665 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.253266 0.000000 8.191513 7.841457 0.000000 7.833969 7.600248 1.538476 0.000000 9.036086 8.668526 2.590609 1.532936 0.000000 8.977087 8.705693 3.942959 2.547857 1.533120 0.000000 10.376413 10.028416 5.183761 3.946069 2.594724 1.539238 0.000000 7.163026 6.950750 1.548725 2.543759 3.940429 5.081049 6.470635 0.000000 9.492643 9.288025 1.533430 2.551294 3.134188 4.568017 5.568983 2.520814 0.000000 10.557426 10.339339 6.449677 5.061901 3.924140 2.524023 1.534057 7.594393 6.912529 0.000000 10.947629 10.288049 5.559310 4.566254 3.133691 2.553048 1.534472 6.921836 6.011053 2.519116 0.000000 5.977132 5.523600 2.548326 3.078186 4.454558 5.348683 6.794585 1.496505 3.871350 7.786063 7.130078 0.000000 4.681176 4.498956 3.633152 3.755139 5.176442 5.771259 7.281725 2.517599 4.929113 8.058525 7.758990 1.342964 0.000000 3.621421 3.060678 4.881825 4.857113 6.128974 6.520156 7.980570 3.893359 6.275188 8.614405 8.342148 2.498662 1.463749 0.000000 4.430001 3.034801 5.241987 5.336671 6.409740 6.856113 8.199292 4.461706 6.701819 8.902646 8.284341 2.967250 2.545745 1.503834 0.000000 2.308160 2.422598 5.953966 5.750601 7.027007 7.215841 8.681158 4.921244 7.288494 9.125634 9.179558 3.675700 2.408619 1.359054 2.537555 0.000000 1.355299 1.222764 7.317369 7.044708 8.219461 8.265183 9.661316 6.337568 8.697851 9.969562 10.088518 5.016272 3.821258 2.536414 3.115148 1.465065 0.000000 1.453407 2.675456 9.576467 9.179489 10.315071 10.161042 11.499886 8.576475 10.909240 11.573603 12.022569 7.339041 6.074254 4.904455 5.459079 3.669296 2.397889 0.000000 2.389206 4.153355 10.451096 9.997473 11.159060 10.936759 12.275435 9.415864 11.693827 12.251339 12.939920 8.312238 6.990447 6.006697 6.772089 4.675556 3.658457 1.512316 0.000000 8.501749 7.856937 1.098960 2.148765 2.789417 4.182247 5.285374 2.151867 2.147264 6.628352 5.350400 2.728001 3.964915 5.014496 5.050229 6.222274 7.495110 9.831964 10.829486 0.000000 6.938999 6.595953 2.157570 1.096449 2.148210 2.713826 4.196565 2.701131 3.484664 5.133928 4.720698 2.654669 3.114594 4.000225 4.434450 4.882518 6.098723 8.241491 9.126388 2.500348 0.000000 7.735785 7.820749 2.158429 1.099004 2.163813 2.812627 4.220532 2.791903 2.781577 5.153274 5.140761 3.478758 3.894852 5.087811 5.836340 5.781253 7.115735 9.108947 9.776291 3.053560 1.753963 0.000000 9.915035 9.651428 2.881798 2.170380 1.096067 2.153374 2.780023 4.321170 2.846461 4.168885 3.409629 5.124597 5.918286 6.999789 7.345311 7.891162 9.144518 11.230235 12.014149 3.191759 3.060445 2.492849 0.000000 9.350328 8.718644 2.772551 2.152514 1.096157 2.168568 2.882185 4.178447 3.410054 4.302333 2.841569 4.547331 5.416888 6.252154 6.274118 7.278876 8.409737 10.590175 11.550394 2.521288 2.528091 3.060520 1.755947 0.000000 8.750349 8.757909 4.202543 2.721019 2.150825 1.097796 2.154889 5.164936 4.726686 2.678887 3.485040 5.509681 5.760280 6.573043 7.135185 7.109043 8.186082 9.951969 10.591944 4.690311 2.937896 2.536138 2.528630 3.061746 0.000000 8.270558 7.869920 4.210003 2.805694 2.161930 1.099035 2.159813 5.162469 5.135670 2.771796 2.789411 5.114012 5.402360 5.930776 6.167579 6.590465 7.518688 9.383463 10.224311 4.325280 2.521540 3.203910 3.059857 2.490576 1.756092 0.000000 11.092973 10.845702 5.287597 4.185166 2.791586 2.145491 1.098965 6.651527 5.363035 2.144417 2.145667 7.199186 7.768541 8.615810 8.910759 9.338067 10.408002 12.273646 12.998251 5.475797 4.684352 4.333884 2.527755 3.191992 2.490969 3.051842 0.000000 7.779440 7.497217 2.156809 3.477477 4.736004 6.007248 7.320157 1.098443 2.661625 8.528717 7.668538 2.115935 3.192289 4.480148 4.904608 5.546244 6.931347 9.177267 10.031423 2.492084 3.724881 3.757362 4.984061 4.846963 6.144591 6.138000 7.427174 0.000000 6.991125 7.128455 2.175115 2.780574 4.249604 5.237512 6.667680 1.096222 2.789059 7.677649 7.338197 2.140950 2.646259 4.109939 4.989897 4.889101 6.351325 8.437925 9.119360 3.061036 3.017334 2.578782 4.527461 4.731571 5.088452 5.396508 6.780329 1.763782 0.000000 9.456726 9.512245 2.177587 2.802697 3.493973 4.731763 5.768196 2.806528 1.096321 6.984858 6.457472 4.234680 5.078631 6.497575 7.144642 7.356774 8.799582 10.894959 11.550452 3.067157 3.774677 2.583714 3.093100 4.049783 4.636225 5.381436 5.473429 3.044956 2.628492 0.000000 10.306660 10.014541 2.189401 2.833520 2.836855 4.283054 5.020493 3.488273 1.092821 6.442401 5.361293 4.709901 5.790100 7.068415 7.387276 8.106425 9.480285 11.701762 12.512811 2.491839 3.843447 3.172120 2.274943 3.007052 4.564922 4.985298 4.689446 3.665390 3.809779 1.768422 0.000000 9.888518 9.620454 2.180795 3.504382 4.134628 5.609848 6.579968 2.730866 1.094767 7.961076 6.896451 4.098524 5.245490 6.583459 6.928523 7.651213 9.060323 11.306055 12.116648 2.507464 4.316688 3.777173 3.857723 4.240928 5.811967 6.123362 6.362730 2.407447 3.102827 1.770108 1.764307 0.000000 10.000722 9.690494 6.676273 5.251991 4.262994 2.796621 2.178842 7.709035 7.355744 1.096477 2.788863 7.687836 7.854574 8.231472 8.441682 8.686879 9.403228 10.930419 11.647405 6.783235 5.091957 5.424473 4.747949 4.531529 3.038572 2.593954 3.065875 8.683187 7.841879 7.490548 6.982421 8.388980 0.000000 10.375619 10.393770 6.572118 5.124195 4.181339 2.763266 2.186180 7.612751 6.967707 1.095036 3.482839 7.870615 8.032262 8.646393 9.112720 9.040135 9.911314 11.407187 11.962589 6.922795 5.241203 4.979856 4.339895 4.793347 2.458581 3.119802 2.496915 8.581930 7.538488 6.868740 6.581665 8.050297 1.769646 0.000000 11.615602 11.354227 7.336470 6.017151 4.759821 3.487156 2.185142 8.559018 7.687675 1.095002 2.760188 8.795266 9.119813 9.672406 9.902475 10.201721 11.021754 12.602217 13.278841 7.458545 6.149668 6.134186 4.864511 5.030746 3.692518 3.782324 2.496094 9.453941 8.667597 7.780236 7.105871 8.713372 1.768941 1.769685 0.000000 11.956180 11.287939 6.577170 5.612079 4.139249 3.505220 2.180519 7.975565 6.907313 2.730289 1.094997 8.219569 8.852357 9.420510 9.336451 10.238444 11.113426 12.997404 13.900061 6.356625 5.806505 6.132178 4.249297 3.859245 4.314457 3.780195 2.511584 8.695626 8.377651 7.331401 6.164835 7.772505 3.085406 3.743048 2.516176 0.000000 10.396848 9.601819 5.742361 4.717530 3.482749 2.800272 2.177768 6.977063 6.441887 2.809920 1.096716 6.951920 7.493757 7.895913 7.721089 8.710017 9.501394 11.394752 12.370375 5.443009 4.618307 5.377262 4.040140 3.073493 3.775563 2.587886 3.065544 7.761042 7.455474 6.944988 5.921883 7.304123 2.633899 3.817699 3.160620 1.769346 0.000000 11.107596 10.365190 5.020574 4.292847 2.846260 2.844470 2.194383 6.460882 5.366230 3.485212 1.093274 6.769161 7.562848 8.232201 8.105555 9.191695 10.175259 12.238270 13.208110 4.688060 4.576001 4.997607 3.009056 2.284244 3.850715 3.192728 2.487826 7.090552 6.976378 5.940233 4.639920 6.156988 3.815826 4.343705 3.753107 1.764404 1.769491 0.000000 6.370845 5.523018 2.853789 3.480294 4.624318 5.564095 6.907936 2.194620 4.219666 7.961008 7.007065 1.087882 2.107348 2.750397 2.619336 4.083252 5.250670 7.640406 8.753153 2.589034 2.990619 4.138654 5.357187 4.455471 5.921326 5.240582 7.377190 2.535093 3.088125 4.809943 4.922604 4.350294 7.802562 8.189202 8.924120 8.081155 6.741249 6.572059 0.000000 4.596821 4.930613 3.893293 3.883512 5.367310 5.876040 7.414581 2.727975 5.000923 8.106209 8.089041 2.092104 1.088441 2.172164 3.511065 2.568203 4.028841 6.045011 6.748103 4.479424 3.388223 3.709790 6.006972 5.806791 5.661851 5.612661 7.823416 3.451055 2.394886 4.911173 5.912272 5.377195 7.968558 7.933134 9.185110 9.168788 7.911225 7.956007 3.062935 0.000000 5.126424 3.690346 4.833909 4.785754 5.670680 6.061379 7.322856 4.373993 6.344520 8.038673 7.303818 2.963255 2.840053 2.139832 1.095127 3.224538 3.828081 6.134435 7.449576 4.523025 3.836235 5.420490 6.658071 5.438734 6.457237 5.320723 8.081036 4.922767 5.011883 6.871884 6.897715 6.666437 7.554496 8.338143 9.003512 8.337659 6.696213 7.138195 2.441117 3.840262 0.000000 5.181101 3.811999 5.169777 5.572697 6.677773 7.337085 8.670583 4.293988 6.535493 9.516540 8.680678 2.879516 2.795685 2.141804 1.094302 3.265464 3.906501 6.206470 7.501417 4.879163 4.813457 6.132624 7.533980 6.460554 7.669726 6.749928 9.306893 4.494864 4.940609 7.055191 7.257231 6.591369 9.133101 9.760381 10.497765 9.735420 8.181081 8.368924 2.335160 3.813502 1.758679 0.000000 4.065394 2.249549 6.311633 6.324178 7.337708 7.655712 8.954754 5.535007 7.781580 9.546689 8.999019 4.038638 3.472493 2.163793 1.085156 2.695124 2.714219 4.860866 6.276499 6.098721 5.367193 6.801642 8.311756 7.182342 7.930159 6.875888 9.732561 5.964105 6.015861 8.213499 8.451303 8.011745 8.988234 9.767743 10.533519 10.022287 8.344102 8.886737 3.689450 4.326510 1.770868 1.773107 0.000000 2.380206 3.300835 5.993193 5.730031 7.068820 7.223073 8.717682 4.908352 7.203948 9.113125 9.383695 3.907430 2.564563 2.103196 3.501041 1.084628 2.146749 3.833344 4.513101 6.443036 4.972758 5.554884 7.848128 7.473435 6.957164 6.703540 9.297027 5.570702 4.634725 7.110147 8.062327 7.603721 8.750755 8.900877 10.204289 10.438143 9.008063 9.428532 4.555557 2.244412 4.113078 4.139154 3.770162 0.000000 2.078636 2.634133 9.727714 9.212156 10.225799 9.950978 11.209047 8.867375 11.119060 11.192522 11.670660 7.584316 6.371082 5.133419 5.520749 4.002652 2.664125 1.092847 2.171228 9.922589 8.217033 9.201783 11.189098 10.457912 9.790397 9.098074 12.046989 9.538403 8.797003 11.154873 11.837318 11.580808 10.471371 11.074222 12.185509 12.604426 10.975191 11.950987 7.803783 6.432096 6.040112 6.374808 4.842938 4.300267 0.000000 2.078466 2.636045 9.941811 9.687784 10.859770 10.816291 12.173564 8.868395 11.283901 12.336380 12.609268 7.573218 6.366997 5.116504 5.478396 4.004268 2.664300 1.092816 2.171392 10.123005 8.748550 9.691347 11.783064 11.058445 10.677515 10.030790 12.951056 9.364568 8.806831 11.331845 12.105478 11.591264 11.691021 12.227414 13.367546 13.601428 11.959764 12.756467 7.779722 6.446788 6.257918 6.090983 4.767030 4.322071 1.772607 0.000000 2.652010 4.575581 10.263529 9.676089 10.780442 10.445990 11.745285 9.319593 11.473636 11.623258 12.496554 8.301714 6.970812 6.111624 7.001227 4.768454 3.939573 2.160291 1.093270 10.709365 8.829970 9.376497 11.611267 11.246108 10.025072 9.759158 12.452322 10.021375 8.950774 11.266731 12.253152 11.978387 11.032681 11.268909 12.636013 13.427346 11.959232 12.831678 8.818349 6.626342 7.570009 7.812640 6.609841 4.455013 2.516512 3.079581 0.000000 2.652157 4.576938 10.467636 10.131542 11.385516 11.275843 12.671748 9.321005 11.634313 12.731577 13.379947 8.291981 6.967492 6.097785 6.968162 4.770199 3.940005 2.160325 1.093271 10.896237 9.328300 9.859033 12.186557 11.808466 10.895655 10.636617 13.331530 9.856067 8.960895 11.442867 12.513517 11.988971 12.199555 12.407185 13.782667 14.370107 12.871397 13.587353 8.797430 6.641066 7.745733 7.582593 6.554613 4.476514 3.079504 2.516651 1.777270 0.000000 3.343606 4.782830 11.480570 11.009147 12.133594 11.862078 13.163033 10.460190 12.748418 13.078941 13.792286 9.316469 8.008538 6.953064 7.594011 5.651755 4.506083 2.140396 1.093727 11.822715 10.110120 10.813003 13.012210 12.497072 11.535150 11.108411 13.920096 11.068184 10.192671 12.624645 13.555046 13.170952 12.424729 12.804949 14.084474 14.730731 13.176846 14.091003 9.702826 7.813099 8.259920 8.321100 6.993352 5.571297 2.507544 2.507886 1.772946 1.772957 0.000000 C17H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0661,-.7628,-.5972;4.5523,-.5601,1.5873;-2.5278,2.2854,-.2192;-2.6129,.7874,-.5592;-3.917,.1003,-.1384;-3.8848,-1.4131,-.3815;-5.2047,-2.152,-.0965;-1.1205,2.8472,-.5392;-3.5935,3.1099,-.9513;-5.0961,-3.6234,-.5166;-5.6255,-2.0467,1.3754;-.0298,2.2347,.2822;1.0388,1.5933,-.2179;2.1085,.9734,.5659;2.0262,1.0524,2.0654;3.1052,.3593,-.1243;4.2717,-.3425,.4173;6.275,-1.4856,-.2386;6.9834,-1.8446,-1.5256;-2.6905,2.3973,.8619;-1.7762,.268,-.0772;-2.4652,.6627,-1.6411;-4.7641,.5288,-.6863;-4.0977,.3061,.923;-3.6051,-1.5928,-1.4277;-3.0892,-1.8628,.229;-5.9881,-1.6827,-.7079;-1.135,3.9277,-.3418;-.9109,2.7201,-1.6077;-3.4887,3.0018,-2.0373;-4.6055,2.7982,-.6813;-3.5012,4.1739,-.7109;-4.3243,-4.1382,.0677;-4.8314,-3.7186,-1.5749;-6.041,-4.1537,-.3586;-6.5486,-2.6063,1.5595;-4.849,-2.4611,2.0297;-5.8026,-1.0119,1.6806;-.1507,2.3266,1.3594;1.1309,1.5072,-1.299;1.1271,.535,2.4161;1.9361,2.0961,2.3817;2.8912,.6118,2.5504;3.0651,.3723,-1.2081;5.9939,-2.3734,.3333;6.8883,-.8444,.3993;6.3541,-2.4795,-2.1551;7.2512,-.9467,-2.0889;7.9015,-2.392,-1.2941; 0.4282813 0.1051360 0.0918248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.46D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.51D-07 NBFU= 597 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -816.627424096668 -816.627424097 1 8.127441481415e+02 -4.625974278374e+03 1.632548759695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414803940 LenY= 1414422634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15282 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 2.90D+02 1.30D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 2.68D+01 1.04D+00. 147 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 4.23D-01 7.28D-02. 147 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 1.63D-03 4.22D-03. 147 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 3.57D-06 1.58D-04. 96 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 4.90D-09 3.66D-06. 17 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 6.32D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 3.87D-14 1.00D-09 XBig12= 9.03D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 851 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.835 -68.725 284.339 -13.204 5.918 268.528 370.400 -70.255 291.378 -16.395 8.637 291.222 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65018S 2024-09-20T18:10:12.000 -19.16523 -19.11123 -10.30456 -10.22201 -10.20734 -10.17983 -10.17611 -10.17185 -10.16853 -10.16494 -10.16327 -10.15936 -10.15929 -10.15239 -10.15197 -10.15154 -10.14919 -10.14711 -10.14676 -1.10448 -1.01738 -0.83929 -0.81726 -0.80099 -0.78050 -0.76209 -0.73544 -0.71107 -0.68235 -0.67492 -0.66674 -0.64845 -0.60472 -0.59068 -0.56180 -0.55454 -0.54800 -0.53215 -0.50320 -0.49122 -0.48122 -0.46817 -0.46595 -0.45558 -0.43995 -0.43201 -0.43002 -0.42363 -0.41927 -0.41377 -0.40657 -0.40173 -0.39911 -0.38841 -0.37716 -0.37615 -0.37482 -0.36658 -0.36105 -0.35628 -0.35407 -0.35212 -0.34988 -0.34148 -0.33527 -0.31943 -0.31566 -0.31223 -0.30962 -0.30808 -0.30731 -0.29468 -0.28218 -0.23661 -0.06801 0.00663 0.01218 0.01678 0.02028 0.02184 0.02773 0.03271 0.03404 0.03478 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1.48175 1.49017 1.49408 1.50018 1.50217 1.51507 1.52123 1.53071 1.53935 1.54713 1.55022 1.55786 1.56268 1.56498 1.56937 1.57564 1.58408 1.58680 1.59009 1.60009 1.60374 1.61483 1.61767 1.61974 1.62523 1.63466 1.63521 1.64015 1.65069 1.65704 1.66095 1.66468 1.66577 1.67426 1.68431 1.69199 1.69694 1.70090 1.70868 1.71811 1.73509 1.73562 1.73844 1.74599 1.75557 1.76458 1.76913 1.77161 1.77717 1.78145 1.78588 1.79648 1.80637 1.81418 1.81727 1.81916 1.82273 1.84811 1.85753 1.87172 1.87289 1.87865 1.89000 1.92226 1.92709 1.93500 1.95550 1.96572 1.97431 1.98153 1.99292 2.00072 2.01275 2.03186 2.03878 2.05144 2.06241 2.07277 2.07414 2.08275 2.09793 2.10400 2.11585 2.12396 2.13774 2.13983 2.14910 2.16117 2.17008 2.18066 2.18650 2.20439 2.21637 2.23344 2.23679 2.24799 2.25504 2.28171 2.28958 2.29742 2.30884 2.32987 2.34247 2.35148 2.35550 2.37013 2.37578 2.38200 2.40034 2.42197 2.44214 2.44759 2.45006 2.45657 2.46411 2.46731 2.47833 2.48866 2.50189 2.50365 2.50570 2.51960 2.52264 2.52800 2.52917 2.54063 2.54800 2.54876 2.55404 2.55489 2.56699 2.57974 2.58302 2.58624 2.59224 2.60095 2.60301 2.61105 2.61441 2.62261 2.62826 2.63753 2.63844 2.64701 2.66716 2.66994 2.67470 2.68029 2.69597 2.70437 2.71625 2.72104 2.72754 2.74830 2.75722 2.76448 2.77344 2.78377 2.78687 2.79564 2.80299 2.81427 2.82207 2.82694 2.83612 2.84915 2.85222 2.85531 2.89550 2.90301 2.91607 2.92749 2.93545 2.94635 2.95631 2.96416 2.97995 2.98685 3.00209 3.00781 3.01413 3.01934 3.02576 3.04292 3.05306 3.06269 3.07273 3.09779 3.14545 3.15621 3.16358 3.17793 3.21300 3.22159 3.24955 3.29150 3.33111 3.34435 3.36130 3.38962 3.42127 3.51337 3.53865 3.58007 3.61844 3.65915 3.67963 3.78429 3.79398 3.80567 3.80621 3.80760 3.81133 3.81865 3.82030 3.82112 3.83073 3.84212 3.86366 3.86961 3.87552 3.89629 3.92989 4.00728 4.01419 4.05099 4.07811 4.11684 4.12138 4.20945 4.24342 4.27610 4.31067 4.31403 4.34241 4.41420 4.43023 4.52421 4.99003 5.05753 5.24442 5.36047 5.66430 5.86586 23.67728 23.81383 23.84249 23.84864 23.85380 23.87271 23.90697 23.91543 23.93435 23.95250 23.97755 23.97903 23.98423 23.98596 23.98765 24.16792 24.23963 49.90197 50.02201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.136238 -0.403566 0.446727 -0.235465 -0.437465 -0.382006 0.294035 -0.700811 -0.725610 -0.658227 -0.604673 0.081313 0.087051 0.709069 -0.895335 -0.399782 -0.136727 0.028434 -0.558819 0.144624 0.159701 0.151260 0.144647 0.145453 0.145018 0.149499 0.132679 0.169616 0.161783 0.154599 0.154945 0.143405 0.144406 0.142638 0.142722 0.140346 0.144560 0.147550 0.160105 0.139549 0.178098 0.174286 0.175873 0.159401 0.173816 0.174339 0.153802 0.154361 0.165013 -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 O O C C C C C C C C C C C C C C C C C -0.136238 -0.403566 0.591351 0.075496 -0.147365 -0.087489 0.426714 -0.369411 -0.272661 -0.228461 -0.172216 0.241419 0.226599 0.709069 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1967 18.6103 25.4317 43.1186 56.6512 58.7727 68.6853 87.3067 93.9222 104.9667 121.3169 135.4464 141.0438 146.6241 192.5364 209.4576 230.2590 242.1495 243.5162 248.5734 255.3040 271.1884 284.5577 294.8297 325.7891 339.8127 383.5412 406.8439 418.0088 425.7369 451.1312 468.3536 481.2977 513.5044 559.8554 629.3526 749.2874 751.3091 775.8332 804.0256 823.5942 832.8612 834.0303 849.3042 877.6469 895.5710 902.5698 920.3146 935.4231 947.5107 954.4115 967.4793 978.2303 992.6400 999.3608 1029.3956 1031.4257 1044.5764 1056.1924 1057.4670 1061.7424 1077.3549 1105.0478 1134.0742 1142.9162 1150.3814 1162.9679 1173.0118 1176.5289 1188.7555 1205.8494 1247.0901 1263.3516 1280.2270 1293.8419 1302.6003 1309.0083 1328.2504 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Hydroprene CONF218 octanol Redundant internal coordinates found in file. (old form). 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 74 74 1364.0995019101 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439819665 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.253266 0.000000 8.191513 7.841457 0.000000 7.833969 7.600248 1.538476 0.000000 9.036086 8.668526 2.590609 1.532936 0.000000 8.977087 8.705693 3.942959 2.547857 1.533120 0.000000 10.376413 10.028416 5.183761 3.946069 2.594724 1.539238 0.000000 7.163026 6.950750 1.548725 2.543759 3.940429 5.081049 6.470635 0.000000 9.492643 9.288025 1.533430 2.551294 3.134188 4.568017 5.568983 2.520814 0.000000 10.557426 10.339339 6.449677 5.061901 3.924140 2.524023 1.534057 7.594393 6.912529 0.000000 10.947629 10.288049 5.559310 4.566254 3.133691 2.553048 1.534472 6.921836 6.011053 2.519116 0.000000 5.977132 5.523600 2.548326 3.078186 4.454558 5.348683 6.794585 1.496505 3.871350 7.786063 7.130078 0.000000 4.681176 4.498956 3.633152 3.755139 5.176442 5.771259 7.281725 2.517599 4.929113 8.058525 7.758990 1.342964 0.000000 3.621421 3.060678 4.881825 4.857113 6.128974 6.520156 7.980570 3.893359 6.275188 8.614405 8.342148 2.498662 1.463749 0.000000 4.430001 3.034801 5.241987 5.336671 6.409740 6.856113 8.199292 4.461706 6.701819 8.902646 8.284341 2.967250 2.545745 1.503834 0.000000 2.308160 2.422598 5.953966 5.750601 7.027007 7.215841 8.681158 4.921244 7.288494 9.125634 9.179558 3.675700 2.408619 1.359054 2.537555 0.000000 1.355299 1.222764 7.317369 7.044708 8.219461 8.265183 9.661316 6.337568 8.697851 9.969562 10.088518 5.016272 3.821258 2.536414 3.115148 1.465065 0.000000 1.453407 2.675456 9.576467 9.179489 10.315071 10.161042 11.499886 8.576475 10.909240 11.573603 12.022569 7.339041 6.074254 4.904455 5.459079 3.669296 2.397889 0.000000 2.389206 4.153355 10.451096 9.997473 11.159060 10.936759 12.275435 9.415864 11.693827 12.251339 12.939920 8.312238 6.990447 6.006697 6.772089 4.675556 3.658457 1.512316 0.000000 8.501749 7.856937 1.098960 2.148765 2.789417 4.182247 5.285374 2.151867 2.147264 6.628352 5.350400 2.728001 3.964915 5.014496 5.050229 6.222274 7.495110 9.831964 10.829486 0.000000 6.938999 6.595953 2.157570 1.096449 2.148210 2.713826 4.196565 2.701131 3.484664 5.133928 4.720698 2.654669 3.114594 4.000225 4.434450 4.882518 6.098723 8.241491 9.126388 2.500348 0.000000 7.735785 7.820749 2.158429 1.099004 2.163813 2.812627 4.220532 2.791903 2.781577 5.153274 5.140761 3.478758 3.894852 5.087811 5.836340 5.781253 7.115735 9.108947 9.776291 3.053560 1.753963 0.000000 9.915035 9.651428 2.881798 2.170380 1.096067 2.153374 2.780023 4.321170 2.846461 4.168885 3.409629 5.124597 5.918286 6.999789 7.345311 7.891162 9.144518 11.230235 12.014149 3.191759 3.060445 2.492849 0.000000 9.350328 8.718644 2.772551 2.152514 1.096157 2.168568 2.882185 4.178447 3.410054 4.302333 2.841569 4.547331 5.416888 6.252154 6.274118 7.278876 8.409737 10.590175 11.550394 2.521288 2.528091 3.060520 1.755947 0.000000 8.750349 8.757909 4.202543 2.721019 2.150825 1.097796 2.154889 5.164936 4.726686 2.678887 3.485040 5.509681 5.760280 6.573043 7.135185 7.109043 8.186082 9.951969 10.591944 4.690311 2.937896 2.536138 2.528630 3.061746 0.000000 8.270558 7.869920 4.210003 2.805694 2.161930 1.099035 2.159813 5.162469 5.135670 2.771796 2.789411 5.114012 5.402360 5.930776 6.167579 6.590465 7.518688 9.383463 10.224311 4.325280 2.521540 3.203910 3.059857 2.490576 1.756092 0.000000 11.092973 10.845702 5.287597 4.185166 2.791586 2.145491 1.098965 6.651527 5.363035 2.144417 2.145667 7.199186 7.768541 8.615810 8.910759 9.338067 10.408002 12.273646 12.998251 5.475797 4.684352 4.333884 2.527755 3.191992 2.490969 3.051842 0.000000 7.779440 7.497217 2.156809 3.477477 4.736004 6.007248 7.320157 1.098443 2.661625 8.528717 7.668538 2.115935 3.192289 4.480148 4.904608 5.546244 6.931347 9.177267 10.031423 2.492084 3.724881 3.757362 4.984061 4.846963 6.144591 6.138000 7.427174 0.000000 6.991125 7.128455 2.175115 2.780574 4.249604 5.237512 6.667680 1.096222 2.789059 7.677649 7.338197 2.140950 2.646259 4.109939 4.989897 4.889101 6.351325 8.437925 9.119360 3.061036 3.017334 2.578782 4.527461 4.731571 5.088452 5.396508 6.780329 1.763782 0.000000 9.456726 9.512245 2.177587 2.802697 3.493973 4.731763 5.768196 2.806528 1.096321 6.984858 6.457472 4.234680 5.078631 6.497575 7.144642 7.356774 8.799582 10.894959 11.550452 3.067157 3.774677 2.583714 3.093100 4.049783 4.636225 5.381436 5.473429 3.044956 2.628492 0.000000 10.306660 10.014541 2.189401 2.833520 2.836855 4.283054 5.020493 3.488273 1.092821 6.442401 5.361293 4.709901 5.790100 7.068415 7.387276 8.106425 9.480285 11.701762 12.512811 2.491839 3.843447 3.172120 2.274943 3.007052 4.564922 4.985298 4.689446 3.665390 3.809779 1.768422 0.000000 9.888518 9.620454 2.180795 3.504382 4.134628 5.609848 6.579968 2.730866 1.094767 7.961076 6.896451 4.098524 5.245490 6.583459 6.928523 7.651213 9.060323 11.306055 12.116648 2.507464 4.316688 3.777173 3.857723 4.240928 5.811967 6.123362 6.362730 2.407447 3.102827 1.770108 1.764307 0.000000 10.000722 9.690494 6.676273 5.251991 4.262994 2.796621 2.178842 7.709035 7.355744 1.096477 2.788863 7.687836 7.854574 8.231472 8.441682 8.686879 9.403228 10.930419 11.647405 6.783235 5.091957 5.424473 4.747949 4.531529 3.038572 2.593954 3.065875 8.683187 7.841879 7.490548 6.982421 8.388980 0.000000 10.375619 10.393770 6.572118 5.124195 4.181339 2.763266 2.186180 7.612751 6.967707 1.095036 3.482839 7.870615 8.032262 8.646393 9.112720 9.040135 9.911314 11.407187 11.962589 6.922795 5.241203 4.979856 4.339895 4.793347 2.458581 3.119802 2.496915 8.581930 7.538488 6.868740 6.581665 8.050297 1.769646 0.000000 11.615602 11.354227 7.336470 6.017151 4.759821 3.487156 2.185142 8.559018 7.687675 1.095002 2.760188 8.795266 9.119813 9.672406 9.902475 10.201721 11.021754 12.602217 13.278841 7.458545 6.149668 6.134186 4.864511 5.030746 3.692518 3.782324 2.496094 9.453941 8.667597 7.780236 7.105871 8.713372 1.768941 1.769685 0.000000 11.956180 11.287939 6.577170 5.612079 4.139249 3.505220 2.180519 7.975565 6.907313 2.730289 1.094997 8.219569 8.852357 9.420510 9.336451 10.238444 11.113426 12.997404 13.900061 6.356625 5.806505 6.132178 4.249297 3.859245 4.314457 3.780195 2.511584 8.695626 8.377651 7.331401 6.164835 7.772505 3.085406 3.743048 2.516176 0.000000 10.396848 9.601819 5.742361 4.717530 3.482749 2.800272 2.177768 6.977063 6.441887 2.809920 1.096716 6.951920 7.493757 7.895913 7.721089 8.710017 9.501394 11.394752 12.370375 5.443009 4.618307 5.377262 4.040140 3.073493 3.775563 2.587886 3.065544 7.761042 7.455474 6.944988 5.921883 7.304123 2.633899 3.817699 3.160620 1.769346 0.000000 11.107596 10.365190 5.020574 4.292847 2.846260 2.844470 2.194383 6.460882 5.366230 3.485212 1.093274 6.769161 7.562848 8.232201 8.105555 9.191695 10.175259 12.238270 13.208110 4.688060 4.576001 4.997607 3.009056 2.284244 3.850715 3.192728 2.487826 7.090552 6.976378 5.940233 4.639920 6.156988 3.815826 4.343705 3.753107 1.764404 1.769491 0.000000 6.370845 5.523018 2.853789 3.480294 4.624318 5.564095 6.907936 2.194620 4.219666 7.961008 7.007065 1.087882 2.107348 2.750397 2.619336 4.083252 5.250670 7.640406 8.753153 2.589034 2.990619 4.138654 5.357187 4.455471 5.921326 5.240582 7.377190 2.535093 3.088125 4.809943 4.922604 4.350294 7.802562 8.189202 8.924120 8.081155 6.741249 6.572059 0.000000 4.596821 4.930613 3.893293 3.883512 5.367310 5.876040 7.414581 2.727975 5.000923 8.106209 8.089041 2.092104 1.088441 2.172164 3.511065 2.568203 4.028841 6.045011 6.748103 4.479424 3.388223 3.709790 6.006972 5.806791 5.661851 5.612661 7.823416 3.451055 2.394886 4.911173 5.912272 5.377195 7.968558 7.933134 9.185110 9.168788 7.911225 7.956007 3.062935 0.000000 5.126424 3.690346 4.833909 4.785754 5.670680 6.061379 7.322856 4.373993 6.344520 8.038673 7.303818 2.963255 2.840053 2.139832 1.095127 3.224538 3.828081 6.134435 7.449576 4.523025 3.836235 5.420490 6.658071 5.438734 6.457237 5.320723 8.081036 4.922767 5.011883 6.871884 6.897715 6.666437 7.554496 8.338143 9.003512 8.337659 6.696213 7.138195 2.441117 3.840262 0.000000 5.181101 3.811999 5.169777 5.572697 6.677773 7.337085 8.670583 4.293988 6.535493 9.516540 8.680678 2.879516 2.795685 2.141804 1.094302 3.265464 3.906501 6.206470 7.501417 4.879163 4.813457 6.132624 7.533980 6.460554 7.669726 6.749928 9.306893 4.494864 4.940609 7.055191 7.257231 6.591369 9.133101 9.760381 10.497765 9.735420 8.181081 8.368924 2.335160 3.813502 1.758679 0.000000 4.065394 2.249549 6.311633 6.324178 7.337708 7.655712 8.954754 5.535007 7.781580 9.546689 8.999019 4.038638 3.472493 2.163793 1.085156 2.695124 2.714219 4.860866 6.276499 6.098721 5.367193 6.801642 8.311756 7.182342 7.930159 6.875888 9.732561 5.964105 6.015861 8.213499 8.451303 8.011745 8.988234 9.767743 10.533519 10.022287 8.344102 8.886737 3.689450 4.326510 1.770868 1.773107 0.000000 2.380206 3.300835 5.993193 5.730031 7.068820 7.223073 8.717682 4.908352 7.203948 9.113125 9.383695 3.907430 2.564563 2.103196 3.501041 1.084628 2.146749 3.833344 4.513101 6.443036 4.972758 5.554884 7.848128 7.473435 6.957164 6.703540 9.297027 5.570702 4.634725 7.110147 8.062327 7.603721 8.750755 8.900877 10.204289 10.438143 9.008063 9.428532 4.555557 2.244412 4.113078 4.139154 3.770162 0.000000 2.078636 2.634133 9.727714 9.212156 10.225799 9.950978 11.209047 8.867375 11.119060 11.192522 11.670660 7.584316 6.371082 5.133419 5.520749 4.002652 2.664125 1.092847 2.171228 9.922589 8.217033 9.201783 11.189098 10.457912 9.790397 9.098074 12.046989 9.538403 8.797003 11.154873 11.837318 11.580808 10.471371 11.074222 12.185509 12.604426 10.975191 11.950987 7.803783 6.432096 6.040112 6.374808 4.842938 4.300267 0.000000 2.078466 2.636045 9.941811 9.687784 10.859770 10.816291 12.173564 8.868395 11.283901 12.336380 12.609268 7.573218 6.366997 5.116504 5.478396 4.004268 2.664300 1.092816 2.171392 10.123005 8.748550 9.691347 11.783064 11.058445 10.677515 10.030790 12.951056 9.364568 8.806831 11.331845 12.105478 11.591264 11.691021 12.227414 13.367546 13.601428 11.959764 12.756467 7.779722 6.446788 6.257918 6.090983 4.767030 4.322071 1.772607 0.000000 2.652010 4.575581 10.263529 9.676089 10.780442 10.445990 11.745285 9.319593 11.473636 11.623258 12.496554 8.301714 6.970812 6.111624 7.001227 4.768454 3.939573 2.160291 1.093270 10.709365 8.829970 9.376497 11.611267 11.246108 10.025072 9.759158 12.452322 10.021375 8.950774 11.266731 12.253152 11.978387 11.032681 11.268909 12.636013 13.427346 11.959232 12.831678 8.818349 6.626342 7.570009 7.812640 6.609841 4.455013 2.516512 3.079581 0.000000 2.652157 4.576938 10.467636 10.131542 11.385516 11.275843 12.671748 9.321005 11.634313 12.731577 13.379947 8.291981 6.967492 6.097785 6.968162 4.770199 3.940005 2.160325 1.093271 10.896237 9.328300 9.859033 12.186557 11.808466 10.895655 10.636617 13.331530 9.856067 8.960895 11.442867 12.513517 11.988971 12.199555 12.407185 13.782667 14.370107 12.871397 13.587353 8.797430 6.641066 7.745733 7.582593 6.554613 4.476514 3.079504 2.516651 1.777270 0.000000 3.343606 4.782830 11.480570 11.009147 12.133594 11.862078 13.163033 10.460190 12.748418 13.078941 13.792286 9.316469 8.008538 6.953064 7.594011 5.651755 4.506083 2.140396 1.093727 11.822715 10.110120 10.813003 13.012210 12.497072 11.535150 11.108411 13.920096 11.068184 10.192671 12.624645 13.555046 13.170952 12.424729 12.804949 14.084474 14.730731 13.176846 14.091003 9.702826 7.813099 8.259920 8.321100 6.993352 5.571297 2.507544 2.507886 1.772946 1.772957 0.000000 C17H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0661,-.7628,-.5972;4.5523,-.5601,1.5873;-2.5278,2.2854,-.2192;-2.6129,.7874,-.5592;-3.917,.1003,-.1384;-3.8848,-1.4131,-.3815;-5.2047,-2.152,-.0965;-1.1205,2.8472,-.5392;-3.5935,3.1099,-.9513;-5.0961,-3.6234,-.5166;-5.6255,-2.0467,1.3754;-.0298,2.2347,.2822;1.0388,1.5933,-.2179;2.1085,.9734,.5659;2.0262,1.0524,2.0654;3.1052,.3593,-.1243;4.2717,-.3425,.4173;6.275,-1.4856,-.2386;6.9834,-1.8446,-1.5256;-2.6905,2.3973,.8619;-1.7762,.268,-.0772;-2.4652,.6627,-1.6411;-4.7641,.5288,-.6863;-4.0977,.3061,.923;-3.6051,-1.5928,-1.4277;-3.0892,-1.8628,.229;-5.9881,-1.6827,-.7079;-1.135,3.9277,-.3418;-.9109,2.7201,-1.6077;-3.4887,3.0018,-2.0373;-4.6055,2.7982,-.6813;-3.5012,4.1739,-.7109;-4.3243,-4.1382,.0677;-4.8314,-3.7186,-1.5749;-6.041,-4.1537,-.3586;-6.5486,-2.6063,1.5595;-4.849,-2.4611,2.0297;-5.8026,-1.0119,1.6806;-.1507,2.3266,1.3594;1.1309,1.5072,-1.299;1.1271,.535,2.4161;1.9361,2.0961,2.3817;2.8912,.6118,2.5504;3.0651,.3723,-1.2081;5.9939,-2.3734,.3333;6.8883,-.8444,.3993;6.3541,-2.4795,-2.1551;7.2512,-.9467,-2.0889;7.9015,-2.392,-1.2941; 0.4282813 0.1051360 0.0918248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.46D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.51D-07 NBFU= 597 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -816.627424096596 -816.627424097 1 8.127441481860e+02 -4.625974276561e+03 1.632548757838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414803940 LenY= 1414422634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT589.800S 2024-09-20T18:11:28.000 -19.16523 -19.11123 -10.30456 -10.22201 -10.20734 -10.17983 -10.17611 -10.17185 -10.16853 -10.16494 -10.16327 -10.15936 -10.15929 -10.15239 -10.15197 -10.15154 -10.14919 -10.14711 -10.14676 -1.10448 -1.01738 -0.83929 -0.81726 -0.80099 -0.78050 -0.76209 -0.73544 -0.71107 -0.68235 -0.67492 -0.66674 -0.64845 -0.60472 -0.59068 -0.56180 -0.55454 -0.54800 -0.53215 -0.50320 -0.49122 -0.48122 -0.46817 -0.46595 -0.45558 -0.43995 -0.43201 -0.43002 -0.42363 -0.41927 -0.41377 -0.40657 -0.40173 -0.39911 -0.38841 -0.37716 -0.37615 -0.37482 -0.36658 -0.36105 -0.35628 -0.35407 -0.35212 -0.34988 -0.34148 -0.33527 -0.31943 -0.31566 -0.31223 -0.30962 -0.30808 -0.30731 -0.29468 -0.28218 -0.23661 -0.06801 0.00663 0.01218 0.01678 0.02028 0.02184 0.02773 0.03271 0.03404 0.03478 0.03867 0.04494 0.04669 0.04973 0.05231 0.05693 0.06047 0.06180 0.06495 0.06728 0.07173 0.07261 0.07654 0.07922 0.08021 0.08748 0.09001 0.09251 0.09368 0.09694 0.10310 0.10523 0.10644 0.11123 0.11318 0.11832 0.11896 0.12159 0.12325 0.12817 0.13025 0.13271 0.13850 0.14527 0.14784 0.15049 0.15365 0.15776 0.15977 0.16340 0.16772 0.17289 0.17409 0.17634 0.17732 0.18503 0.18809 0.19084 0.19093 0.19314 0.19911 0.20080 0.20309 0.20555 0.20660 0.20976 0.21011 0.21203 0.21466 0.21891 0.22129 0.22296 0.22386 0.22591 0.23038 0.23504 0.23731 0.23954 0.24200 0.24418 0.24703 0.24942 0.25163 0.25481 0.25753 0.25947 0.26215 0.26695 0.27098 0.27228 0.27504 0.27818 0.28143 0.28440 0.28525 0.28937 0.29096 0.29530 0.29793 0.30038 0.30151 0.30536 0.31256 0.31742 0.32016 0.32382 0.32766 0.33259 0.33698 0.33986 0.34819 0.35483 0.35909 0.36965 0.37346 0.37676 0.38022 0.38391 0.39193 0.40443 0.40531 0.41489 0.41723 0.42780 0.43053 0.43182 0.43891 0.44298 0.45937 0.46281 0.46680 0.47296 0.48426 0.49379 0.49616 0.50035 0.50691 0.51393 0.51676 0.51952 0.52450 0.53278 0.54016 0.55033 0.55581 0.55956 0.56117 0.56936 0.57566 0.58667 0.58776 0.59770 0.60778 0.61283 0.61791 0.61934 0.62725 0.63312 0.63978 0.64506 0.65037 0.65158 0.65258 0.65723 0.65961 0.66441 0.66550 0.67020 0.67706 0.67858 0.68703 0.68907 0.69260 0.69480 0.70134 0.70593 0.70937 0.71722 0.71901 0.72281 0.72583 0.72956 0.73554 0.74473 0.74719 0.75145 0.75255 0.75498 0.76211 0.76871 0.77370 0.77565 0.78125 0.79016 0.79171 0.80000 0.80381 0.80989 0.81945 0.82881 0.83766 0.84716 0.85408 0.86609 0.87512 0.88927 0.89717 0.91624 0.92796 0.93989 0.94874 0.96434 0.96742 0.98029 0.98276 0.99102 1.00044 1.00343 1.02126 1.02384 1.03426 1.03599 1.06078 1.07048 1.07734 1.09101 1.10149 1.10541 1.11571 1.12680 1.13318 1.14670 1.15869 1.17429 1.18044 1.18602 1.19410 1.19927 1.20601 1.23985 1.25272 1.25427 1.26162 1.27255 1.27955 1.28650 1.32052 1.33026 1.34759 1.40163 1.40549 1.41782 1.42118 1.44217 1.44893 1.46290 1.46338 1.46672 1.47304 1.47931 1.48175 1.49017 1.49408 1.50018 1.50217 1.51507 1.52123 1.53071 1.53935 1.54713 1.55022 1.55786 1.56268 1.56498 1.56937 1.57564 1.58408 1.58680 1.59009 1.60009 1.60374 1.61483 1.61767 1.61974 1.62523 1.63466 1.63521 1.64015 1.65069 1.65704 1.66095 1.66468 1.66577 1.67426 1.68431 1.69199 1.69694 1.70090 1.70868 1.71811 1.73509 1.73562 1.73844 1.74599 1.75557 1.76458 1.76913 1.77161 1.77717 1.78145 1.78588 1.79648 1.80637 1.81418 1.81727 1.81916 1.82273 1.84811 1.85753 1.87172 1.87289 1.87865 1.89000 1.92226 1.92709 1.93500 1.95550 1.96572 1.97431 1.98153 1.99292 2.00072 2.01275 2.03186 2.03878 2.05144 2.06241 2.07277 2.07414 2.08275 2.09793 2.10400 2.11585 2.12396 2.13774 2.13983 2.14910 2.16117 2.17008 2.18066 2.18650 2.20439 2.21637 2.23344 2.23679 2.24799 2.25504 2.28171 2.28958 2.29742 2.30884 2.32987 2.34247 2.35148 2.35550 2.37013 2.37578 2.38200 2.40034 2.42197 2.44214 2.44759 2.45006 2.45657 2.46411 2.46731 2.47833 2.48866 2.50189 2.50365 2.50570 2.51960 2.52264 2.52800 2.52917 2.54063 2.54800 2.54876 2.55404 2.55489 2.56699 2.57974 2.58302 2.58624 2.59224 2.60095 2.60301 2.61105 2.61441 2.62261 2.62826 2.63753 2.63844 2.64701 2.66716 2.66994 2.67470 2.68029 2.69597 2.70437 2.71625 2.72104 2.72754 2.74830 2.75722 2.76448 2.77344 2.78377 2.78687 2.79564 2.80299 2.81427 2.82207 2.82694 2.83612 2.84915 2.85222 2.85531 2.89550 2.90301 2.91607 2.92749 2.93545 2.94635 2.95631 2.96416 2.97995 2.98685 3.00209 3.00781 3.01413 3.01934 3.02576 3.04292 3.05306 3.06269 3.07273 3.09779 3.14545 3.15621 3.16358 3.17793 3.21300 3.22159 3.24955 3.29150 3.33111 3.34435 3.36130 3.38962 3.42127 3.51337 3.53865 3.58007 3.61844 3.65915 3.67963 3.78429 3.79398 3.80567 3.80621 3.80760 3.81133 3.81865 3.82030 3.82112 3.83073 3.84212 3.86366 3.86961 3.87552 3.89629 3.92989 4.00728 4.01419 4.05099 4.07811 4.11684 4.12138 4.20945 4.24342 4.27610 4.31067 4.31403 4.34241 4.41420 4.43023 4.52421 4.99003 5.05753 5.24442 5.36047 5.66430 5.86586 23.67728 23.81383 23.84249 23.84864 23.85380 23.87271 23.90697 23.91543 23.93435 23.95250 23.97755 23.97903 23.98423 23.98596 23.98765 24.16792 24.23963 49.90197 50.02201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.136238 -0.403566 0.446727 -0.235465 -0.437465 -0.382006 0.294035 -0.700811 -0.725610 -0.658227 -0.604673 0.081313 0.087050 0.709069 -0.895335 -0.399782 -0.136727 0.028434 -0.558819 0.144623 0.159701 0.151260 0.144647 0.145453 0.145018 0.149499 0.132679 0.169616 0.161783 0.154599 0.154945 0.143405 0.144406 0.142638 0.142722 0.140346 0.144560 0.147550 0.160105 0.139549 0.178098 0.174286 0.175873 0.159401 0.173816 0.174339 0.153802 0.154361 0.165013 -0.00000 -2.3501 1.3878 -1.8449 3.2943 -119.0378 -118.5568 -125.0112 -7.0199 -10.7123 3.4990 1.8308 2.3118 -4.1426 -7.0199 -10.7123 3.4990 127.8530 0.8931 -9.6321 30.6490 -42.4643 -61.8085 -10.5053 8.5772 5.0823 10.3402 -11725.5433 -2915.5199 -877.6047 -388.7021 -272.4611 -144.5719 16.3504 -29.1853 19.3377 -2525.3194 -2424.8368 -627.1016 71.0837 -17.8576 4.3487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON26 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Hydroprene CONF218 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.6274241 RMSD=2.481e-09 Dipole=-1.1072755,0.2641441,0.6196913 Quadrupole=5.5609148,-4.4862922,-1.0746226,3.3333864,7.9025672,-2.2178995 PG=C01 [X(C17H30O2)] 0 4.3619261663 -2.1961163739 1.3412737625 0 3.963837772 -2.4948402872 -0.8563377134 0 -3.4746582125 -0.1871353009 0.0556511648 0 -2.648540593 1.1040915306 0.1866915975 0 -3.2344186502 2.3242700324 -0.5328938514 0 -2.3004322262 3.5388333502 -0.4784597229 0 -2.8754147151 4.8363407246 -1.0743813611 0 -2.7247400909 -1.3904758238 0.6786628602 0 -4.8636342962 -0.0565139074 0.6921191457 0 -1.9172733198 6.0089052879 -0.8286384359 0 -3.1835786264 4.7034857704 -2.5717090476 0 -1.4399117723 -1.7197369239 -0.0143959156 0 -0.2343918349 -1.7455940902 0.5768773827 0 1.0359705809 -2.0491145937 -0.0838927455 0 1.0130452482 -2.3663330578 -1.5537099215 0 2.1566442321 -2.0155362609 0.6842149874 0 3.5389505358 -2.2628790685 0.2665234256 0 5.7795529396 -2.4148882142 1.1070391243 0 6.4808395325 -2.2902349599 2.4411154962 0 -3.6064432494 -0.3978950206 -1.0148286353 0 -1.6416121824 0.920286804 -0.2063889858 0 -2.5209113195 1.3339341928 1.2537873457 0 -4.1980782706 2.5986548537 -0.0885562571 0 -3.4389063195 2.0545500017 -1.5754852836 0 -2.0328182084 3.7267399142 0.5695048986 0 -1.3607728266 3.2986754035 -0.995415009 0 -3.8174337725 5.054229424 -0.552032988 0 -3.3834824829 -2.2673709485 0.6179089446 0 -2.5459025339 -1.1979117282 1.7429178272 0 -4.7802587056 0.1864289569 1.7579271088 0 -5.4568931553 0.728460127 0.2166012757 0 -5.4254108331 -0.9921552579 0.605537659 0 -0.9582320356 5.8389709169 -1.3322485005 0 -1.7137557065 6.1420288123 0.2390522421 0 -2.3308351454 6.9481541454 -1.2104851392 0 -3.5604171637 5.6474916876 -2.9789728398 0 -2.2779139364 4.4380054191 -3.130347206 0 -3.9363199906 3.9361528425 -2.7712783515 0 -1.5266924955 -1.938651659 -1.0764843988 0 -0.1741840958 -1.5134086275 1.6385592126 0 0.6393701309 -1.5031076755 -2.1145243098 0 0.3241845634 -3.1940776256 -1.7481473878 0 1.9944079342 -2.6290152102 -1.9351390422 0 2.0518024323 -1.7825151589 1.738315416 0 6.1334884463 -1.6705610689 0.3893885039 0 5.9113516891 -3.4069662721 0.6681125814 0 6.3331221142 -1.2954062782 2.8697587161 0 6.1108597848 -3.036420343 3.1493266349 0 7.5541152041 -2.4493722489 2.3032985909 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C17H30O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3619,-2.1961,1.3413;3.9638,-2.4948,-.8563;-3.4747,-.1871,.0557;-2.6485,1.1041,.1867;-3.2344,2.3243,-.5329;-2.3004,3.5388,-.4785;-2.8754,4.8363,-1.0744;-2.7247,-1.3905,.6787;-4.8636,-.0565,.6921;-1.9173,6.0089,-.8286;-3.1836,4.7035,-2.5717;-1.4399,-1.7197,-.0144;-.2344,-1.7456,.5769;1.036,-2.0491,-.0839;1.013,-2.3663,-1.5537;2.1566,-2.0155,.6842;3.539,-2.2629,.2665;5.7796,-2.4149,1.107;6.4808,-2.2902,2.4411;-3.6064,-.3979,-1.0148;-1.6416,.9203,-.2064;-2.5209,1.3339,1.2538;-4.1981,2.5987,-.0886;-3.4389,2.0545,-1.5755;-2.0328,3.7267,.5695;-1.3608,3.2987,-.9954;-3.8174,5.0542,-.552;-3.3835,-2.2674,.6179;-2.5459,-1.1979,1.7429;-4.7803,.1864,1.7579;-5.4569,.7285,.2166;-5.4254,-.9922,.6055;-.9582,5.839,-1.3322;-1.7138,6.142,.2391;-2.3308,6.9482,-1.2105;-3.5604,5.6475,-2.979;-2.2779,4.438,-3.1303;-3.9363,3.9362,-2.7713;-1.5267,-1.9387,-1.0765;-.1742,-1.5134,1.6386;.6394,-1.5031,-2.1145;.3242,-3.1941,-1.7481;1.9944,-2.629,-1.9351;2.0518,-1.7825,1.7383;6.1335,-1.6706,.3894;5.9114,-3.407,.6681;6.3331,-1.2954,2.8698;6.1109,-3.0364,3.1493;7.5541,-2.4494,2.3033; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Hydroprene CONF218 octanol Redundant internal coordinates found in file. (old form). 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 74 74 1364.0995019101 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439819665 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.253266 0.000000 8.191513 7.841457 0.000000 7.833969 7.600248 1.538476 0.000000 9.036086 8.668526 2.590609 1.532936 0.000000 8.977087 8.705693 3.942959 2.547857 1.533120 0.000000 10.376413 10.028416 5.183761 3.946069 2.594724 1.539238 0.000000 7.163026 6.950750 1.548725 2.543759 3.940429 5.081049 6.470635 0.000000 9.492643 9.288025 1.533430 2.551294 3.134188 4.568017 5.568983 2.520814 0.000000 10.557426 10.339339 6.449677 5.061901 3.924140 2.524023 1.534057 7.594393 6.912529 0.000000 10.947629 10.288049 5.559310 4.566254 3.133691 2.553048 1.534472 6.921836 6.011053 2.519116 0.000000 5.977132 5.523600 2.548326 3.078186 4.454558 5.348683 6.794585 1.496505 3.871350 7.786063 7.130078 0.000000 4.681176 4.498956 3.633152 3.755139 5.176442 5.771259 7.281725 2.517599 4.929113 8.058525 7.758990 1.342964 0.000000 3.621421 3.060678 4.881825 4.857113 6.128974 6.520156 7.980570 3.893359 6.275188 8.614405 8.342148 2.498662 1.463749 0.000000 4.430001 3.034801 5.241987 5.336671 6.409740 6.856113 8.199292 4.461706 6.701819 8.902646 8.284341 2.967250 2.545745 1.503834 0.000000 2.308160 2.422598 5.953966 5.750601 7.027007 7.215841 8.681158 4.921244 7.288494 9.125634 9.179558 3.675700 2.408619 1.359054 2.537555 0.000000 1.355299 1.222764 7.317369 7.044708 8.219461 8.265183 9.661316 6.337568 8.697851 9.969562 10.088518 5.016272 3.821258 2.536414 3.115148 1.465065 0.000000 1.453407 2.675456 9.576467 9.179489 10.315071 10.161042 11.499886 8.576475 10.909240 11.573603 12.022569 7.339041 6.074254 4.904455 5.459079 3.669296 2.397889 0.000000 2.389206 4.153355 10.451096 9.997473 11.159060 10.936759 12.275435 9.415864 11.693827 12.251339 12.939920 8.312238 6.990447 6.006697 6.772089 4.675556 3.658457 1.512316 0.000000 8.501749 7.856937 1.098960 2.148765 2.789417 4.182247 5.285374 2.151867 2.147264 6.628352 5.350400 2.728001 3.964915 5.014496 5.050229 6.222274 7.495110 9.831964 10.829486 0.000000 6.938999 6.595953 2.157570 1.096449 2.148210 2.713826 4.196565 2.701131 3.484664 5.133928 4.720698 2.654669 3.114594 4.000225 4.434450 4.882518 6.098723 8.241491 9.126388 2.500348 0.000000 7.735785 7.820749 2.158429 1.099004 2.163813 2.812627 4.220532 2.791903 2.781577 5.153274 5.140761 3.478758 3.894852 5.087811 5.836340 5.781253 7.115735 9.108947 9.776291 3.053560 1.753963 0.000000 9.915035 9.651428 2.881798 2.170380 1.096067 2.153374 2.780023 4.321170 2.846461 4.168885 3.409629 5.124597 5.918286 6.999789 7.345311 7.891162 9.144518 11.230235 12.014149 3.191759 3.060445 2.492849 0.000000 9.350328 8.718644 2.772551 2.152514 1.096157 2.168568 2.882185 4.178447 3.410054 4.302333 2.841569 4.547331 5.416888 6.252154 6.274118 7.278876 8.409737 10.590175 11.550394 2.521288 2.528091 3.060520 1.755947 0.000000 8.750349 8.757909 4.202543 2.721019 2.150825 1.097796 2.154889 5.164936 4.726686 2.678887 3.485040 5.509681 5.760280 6.573043 7.135185 7.109043 8.186082 9.951969 10.591944 4.690311 2.937896 2.536138 2.528630 3.061746 0.000000 8.270558 7.869920 4.210003 2.805694 2.161930 1.099035 2.159813 5.162469 5.135670 2.771796 2.789411 5.114012 5.402360 5.930776 6.167579 6.590465 7.518688 9.383463 10.224311 4.325280 2.521540 3.203910 3.059857 2.490576 1.756092 0.000000 11.092973 10.845702 5.287597 4.185166 2.791586 2.145491 1.098965 6.651527 5.363035 2.144417 2.145667 7.199186 7.768541 8.615810 8.910759 9.338067 10.408002 12.273646 12.998251 5.475797 4.684352 4.333884 2.527755 3.191992 2.490969 3.051842 0.000000 7.779440 7.497217 2.156809 3.477477 4.736004 6.007248 7.320157 1.098443 2.661625 8.528717 7.668538 2.115935 3.192289 4.480148 4.904608 5.546244 6.931347 9.177267 10.031423 2.492084 3.724881 3.757362 4.984061 4.846963 6.144591 6.138000 7.427174 0.000000 6.991125 7.128455 2.175115 2.780574 4.249604 5.237512 6.667680 1.096222 2.789059 7.677649 7.338197 2.140950 2.646259 4.109939 4.989897 4.889101 6.351325 8.437925 9.119360 3.061036 3.017334 2.578782 4.527461 4.731571 5.088452 5.396508 6.780329 1.763782 0.000000 9.456726 9.512245 2.177587 2.802697 3.493973 4.731763 5.768196 2.806528 1.096321 6.984858 6.457472 4.234680 5.078631 6.497575 7.144642 7.356774 8.799582 10.894959 11.550452 3.067157 3.774677 2.583714 3.093100 4.049783 4.636225 5.381436 5.473429 3.044956 2.628492 0.000000 10.306660 10.014541 2.189401 2.833520 2.836855 4.283054 5.020493 3.488273 1.092821 6.442401 5.361293 4.709901 5.790100 7.068415 7.387276 8.106425 9.480285 11.701762 12.512811 2.491839 3.843447 3.172120 2.274943 3.007052 4.564922 4.985298 4.689446 3.665390 3.809779 1.768422 0.000000 9.888518 9.620454 2.180795 3.504382 4.134628 5.609848 6.579968 2.730866 1.094767 7.961076 6.896451 4.098524 5.245490 6.583459 6.928523 7.651213 9.060323 11.306055 12.116648 2.507464 4.316688 3.777173 3.857723 4.240928 5.811967 6.123362 6.362730 2.407447 3.102827 1.770108 1.764307 0.000000 10.000722 9.690494 6.676273 5.251991 4.262994 2.796621 2.178842 7.709035 7.355744 1.096477 2.788863 7.687836 7.854574 8.231472 8.441682 8.686879 9.403228 10.930419 11.647405 6.783235 5.091957 5.424473 4.747949 4.531529 3.038572 2.593954 3.065875 8.683187 7.841879 7.490548 6.982421 8.388980 0.000000 10.375619 10.393770 6.572118 5.124195 4.181339 2.763266 2.186180 7.612751 6.967707 1.095036 3.482839 7.870615 8.032262 8.646393 9.112720 9.040135 9.911314 11.407187 11.962589 6.922795 5.241203 4.979856 4.339895 4.793347 2.458581 3.119802 2.496915 8.581930 7.538488 6.868740 6.581665 8.050297 1.769646 0.000000 11.615602 11.354227 7.336470 6.017151 4.759821 3.487156 2.185142 8.559018 7.687675 1.095002 2.760188 8.795266 9.119813 9.672406 9.902475 10.201721 11.021754 12.602217 13.278841 7.458545 6.149668 6.134186 4.864511 5.030746 3.692518 3.782324 2.496094 9.453941 8.667597 7.780236 7.105871 8.713372 1.768941 1.769685 0.000000 11.956180 11.287939 6.577170 5.612079 4.139249 3.505220 2.180519 7.975565 6.907313 2.730289 1.094997 8.219569 8.852357 9.420510 9.336451 10.238444 11.113426 12.997404 13.900061 6.356625 5.806505 6.132178 4.249297 3.859245 4.314457 3.780195 2.511584 8.695626 8.377651 7.331401 6.164835 7.772505 3.085406 3.743048 2.516176 0.000000 10.396848 9.601819 5.742361 4.717530 3.482749 2.800272 2.177768 6.977063 6.441887 2.809920 1.096716 6.951920 7.493757 7.895913 7.721089 8.710017 9.501394 11.394752 12.370375 5.443009 4.618307 5.377262 4.040140 3.073493 3.775563 2.587886 3.065544 7.761042 7.455474 6.944988 5.921883 7.304123 2.633899 3.817699 3.160620 1.769346 0.000000 11.107596 10.365190 5.020574 4.292847 2.846260 2.844470 2.194383 6.460882 5.366230 3.485212 1.093274 6.769161 7.562848 8.232201 8.105555 9.191695 10.175259 12.238270 13.208110 4.688060 4.576001 4.997607 3.009056 2.284244 3.850715 3.192728 2.487826 7.090552 6.976378 5.940233 4.639920 6.156988 3.815826 4.343705 3.753107 1.764404 1.769491 0.000000 6.370845 5.523018 2.853789 3.480294 4.624318 5.564095 6.907936 2.194620 4.219666 7.961008 7.007065 1.087882 2.107348 2.750397 2.619336 4.083252 5.250670 7.640406 8.753153 2.589034 2.990619 4.138654 5.357187 4.455471 5.921326 5.240582 7.377190 2.535093 3.088125 4.809943 4.922604 4.350294 7.802562 8.189202 8.924120 8.081155 6.741249 6.572059 0.000000 4.596821 4.930613 3.893293 3.883512 5.367310 5.876040 7.414581 2.727975 5.000923 8.106209 8.089041 2.092104 1.088441 2.172164 3.511065 2.568203 4.028841 6.045011 6.748103 4.479424 3.388223 3.709790 6.006972 5.806791 5.661851 5.612661 7.823416 3.451055 2.394886 4.911173 5.912272 5.377195 7.968558 7.933134 9.185110 9.168788 7.911225 7.956007 3.062935 0.000000 5.126424 3.690346 4.833909 4.785754 5.670680 6.061379 7.322856 4.373993 6.344520 8.038673 7.303818 2.963255 2.840053 2.139832 1.095127 3.224538 3.828081 6.134435 7.449576 4.523025 3.836235 5.420490 6.658071 5.438734 6.457237 5.320723 8.081036 4.922767 5.011883 6.871884 6.897715 6.666437 7.554496 8.338143 9.003512 8.337659 6.696213 7.138195 2.441117 3.840262 0.000000 5.181101 3.811999 5.169777 5.572697 6.677773 7.337085 8.670583 4.293988 6.535493 9.516540 8.680678 2.879516 2.795685 2.141804 1.094302 3.265464 3.906501 6.206470 7.501417 4.879163 4.813457 6.132624 7.533980 6.460554 7.669726 6.749928 9.306893 4.494864 4.940609 7.055191 7.257231 6.591369 9.133101 9.760381 10.497765 9.735420 8.181081 8.368924 2.335160 3.813502 1.758679 0.000000 4.065394 2.249549 6.311633 6.324178 7.337708 7.655712 8.954754 5.535007 7.781580 9.546689 8.999019 4.038638 3.472493 2.163793 1.085156 2.695124 2.714219 4.860866 6.276499 6.098721 5.367193 6.801642 8.311756 7.182342 7.930159 6.875888 9.732561 5.964105 6.015861 8.213499 8.451303 8.011745 8.988234 9.767743 10.533519 10.022287 8.344102 8.886737 3.689450 4.326510 1.770868 1.773107 0.000000 2.380206 3.300835 5.993193 5.730031 7.068820 7.223073 8.717682 4.908352 7.203948 9.113125 9.383695 3.907430 2.564563 2.103196 3.501041 1.084628 2.146749 3.833344 4.513101 6.443036 4.972758 5.554884 7.848128 7.473435 6.957164 6.703540 9.297027 5.570702 4.634725 7.110147 8.062327 7.603721 8.750755 8.900877 10.204289 10.438143 9.008063 9.428532 4.555557 2.244412 4.113078 4.139154 3.770162 0.000000 2.078636 2.634133 9.727714 9.212156 10.225799 9.950978 11.209047 8.867375 11.119060 11.192522 11.670660 7.584316 6.371082 5.133419 5.520749 4.002652 2.664125 1.092847 2.171228 9.922589 8.217033 9.201783 11.189098 10.457912 9.790397 9.098074 12.046989 9.538403 8.797003 11.154873 11.837318 11.580808 10.471371 11.074222 12.185509 12.604426 10.975191 11.950987 7.803783 6.432096 6.040112 6.374808 4.842938 4.300267 0.000000 2.078466 2.636045 9.941811 9.687784 10.859770 10.816291 12.173564 8.868395 11.283901 12.336380 12.609268 7.573218 6.366997 5.116504 5.478396 4.004268 2.664300 1.092816 2.171392 10.123005 8.748550 9.691347 11.783064 11.058445 10.677515 10.030790 12.951056 9.364568 8.806831 11.331845 12.105478 11.591264 11.691021 12.227414 13.367546 13.601428 11.959764 12.756467 7.779722 6.446788 6.257918 6.090983 4.767030 4.322071 1.772607 0.000000 2.652010 4.575581 10.263529 9.676089 10.780442 10.445990 11.745285 9.319593 11.473636 11.623258 12.496554 8.301714 6.970812 6.111624 7.001227 4.768454 3.939573 2.160291 1.093270 10.709365 8.829970 9.376497 11.611267 11.246108 10.025072 9.759158 12.452322 10.021375 8.950774 11.266731 12.253152 11.978387 11.032681 11.268909 12.636013 13.427346 11.959232 12.831678 8.818349 6.626342 7.570009 7.812640 6.609841 4.455013 2.516512 3.079581 0.000000 2.652157 4.576938 10.467636 10.131542 11.385516 11.275843 12.671748 9.321005 11.634313 12.731577 13.379947 8.291981 6.967492 6.097785 6.968162 4.770199 3.940005 2.160325 1.093271 10.896237 9.328300 9.859033 12.186557 11.808466 10.895655 10.636617 13.331530 9.856067 8.960895 11.442867 12.513517 11.988971 12.199555 12.407185 13.782667 14.370107 12.871397 13.587353 8.797430 6.641066 7.745733 7.582593 6.554613 4.476514 3.079504 2.516651 1.777270 0.000000 3.343606 4.782830 11.480570 11.009147 12.133594 11.862078 13.163033 10.460190 12.748418 13.078941 13.792286 9.316469 8.008538 6.953064 7.594011 5.651755 4.506083 2.140396 1.093727 11.822715 10.110120 10.813003 13.012210 12.497072 11.535150 11.108411 13.920096 11.068184 10.192671 12.624645 13.555046 13.170952 12.424729 12.804949 14.084474 14.730731 13.176846 14.091003 9.702826 7.813099 8.259920 8.321100 6.993352 5.571297 2.507544 2.507886 1.772946 1.772957 0.000000 C17H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0661,-.7628,-.5972;4.5523,-.5601,1.5873;-2.5278,2.2854,-.2192;-2.6129,.7874,-.5592;-3.917,.1003,-.1384;-3.8848,-1.4131,-.3815;-5.2047,-2.152,-.0965;-1.1205,2.8472,-.5392;-3.5935,3.1099,-.9513;-5.0961,-3.6234,-.5166;-5.6255,-2.0467,1.3754;-.0298,2.2347,.2822;1.0388,1.5933,-.2179;2.1085,.9734,.5659;2.0262,1.0524,2.0654;3.1052,.3593,-.1243;4.2717,-.3425,.4173;6.275,-1.4856,-.2386;6.9834,-1.8446,-1.5256;-2.6905,2.3973,.8619;-1.7762,.268,-.0772;-2.4652,.6627,-1.6411;-4.7641,.5288,-.6863;-4.0977,.3061,.923;-3.6051,-1.5928,-1.4277;-3.0892,-1.8628,.229;-5.9881,-1.6827,-.7079;-1.135,3.9277,-.3418;-.9109,2.7201,-1.6077;-3.4887,3.0018,-2.0373;-4.6055,2.7982,-.6813;-3.5012,4.1739,-.7109;-4.3243,-4.1382,.0677;-4.8314,-3.7186,-1.5749;-6.041,-4.1537,-.3586;-6.5486,-2.6063,1.5595;-4.849,-2.4611,2.0297;-5.8026,-1.0119,1.6806;-.1507,2.3266,1.3594;1.1309,1.5072,-1.299;1.1271,.535,2.4161;1.9361,2.0961,2.3817;2.8912,.6118,2.5504;3.0651,.3723,-1.2081;5.9939,-2.3734,.3333;6.8883,-.8444,.3993;6.3541,-2.4795,-2.1551;7.2512,-.9467,-2.0889;7.9015,-2.392,-1.2941; 0.4282813 0.1051360 0.0918248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.46D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.51D-07 NBFU= 597 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -816.627424096594 -816.627424097 1 8.127441481860e+02 -4.625974276561e+03 1.632548757838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414803940 LenY= 1414422634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3097 287.69 1.0301 0.000 74 75 0.70012 -816.469045389 2 Singlet-A 4.5924 269.98 0.0031 0.000 73 75 0.69658 3 Singlet-A 5.6702 218.66 0.0585 0.000 72 75 0.69146 4 Singlet-A 5.8764 210.99 0.0012 0.000 74 76 0.66447 74 77 0.15711 74 80 -0.13118 5 Singlet-A 5.9294 209.10 0.0814 0.000 68 75 0.12600 70 75 -0.20986 71 75 0.62777 72 75 -0.10358 74 81 0.12792 6 Singlet-A 5.9447 208.56 0.0010 0.000 65 75 -0.10341 66 75 -0.10944 67 75 0.26092 68 75 -0.18746 70 75 0.55951 71 75 0.20218 7 Singlet-A 6.0057 206.44 0.0036 0.000 68 75 0.28569 69 75 0.60110 71 75 -0.13598 74 81 0.12744 8 Singlet-A 6.1099 202.92 0.0022 0.000 66 75 -0.32937 67 75 -0.28667 68 75 0.40018 69 75 -0.22733 70 75 0.25025 9 Singlet-A 6.2053 199.80 0.0020 0.000 68 75 -0.11909 74 76 -0.10401 74 77 0.49597 74 78 -0.34889 74 79 -0.26597 74 83 0.10889 10 Singlet-A 6.2363 198.81 0.0002 0.000 63 75 -0.11182 65 75 -0.21081 66 75 0.33002 67 75 0.30958 68 75 0.39258 69 75 -0.24224 PT22980.800S 2024-09-20T18:59:45.000 -19.16523 -19.11123 -10.30456 -10.22201 -10.20734 -10.17983 -10.17611 -10.17185 -10.16853 -10.16494 -10.16327 -10.15936 -10.15929 -10.15239 -10.15197 -10.15154 -10.14919 -10.14711 -10.14676 -1.10448 -1.01738 -0.83929 -0.81726 -0.80099 -0.78050 -0.76209 -0.73544 -0.71107 -0.68235 -0.67492 -0.66674 -0.64845 -0.60472 -0.59068 -0.56180 -0.55454 -0.54800 -0.53215 -0.50320 -0.49122 -0.48122 -0.46817 -0.46595 -0.45558 -0.43995 -0.43201 -0.43002 -0.42363 -0.41927 -0.41377 -0.40657 -0.40173 -0.39911 -0.38841 -0.37716 -0.37615 -0.37482 -0.36658 -0.36105 -0.35628 -0.35407 -0.35212 -0.34988 -0.34148 -0.33527 -0.31943 -0.31566 -0.31223 -0.30962 -0.30808 -0.30731 -0.29468 -0.28218 -0.23661 -0.06801 0.00663 0.01218 0.01678 0.02028 0.02184 0.02773 0.03271 0.03404 0.03478 0.03867 0.04494 0.04669 0.04973 0.05231 0.05693 0.06047 0.06180 0.06495 0.06728 0.07173 0.07261 0.07654 0.07922 0.08021 0.08748 0.09001 0.09251 0.09368 0.09694 0.10310 0.10523 0.10644 0.11123 0.11318 0.11832 0.11896 0.12159 0.12325 0.12817 0.13025 0.13271 0.13850 0.14527 0.14784 0.15049 0.15365 0.15776 0.15977 0.16340 0.16772 0.17289 0.17409 0.17634 0.17732 0.18503 0.18809 0.19084 0.19093 0.19314 0.19911 0.20080 0.20309 0.20555 0.20660 0.20976 0.21011 0.21203 0.21466 0.21891 0.22129 0.22296 0.22386 0.22591 0.23038 0.23504 0.23731 0.23954 0.24200 0.24418 0.24703 0.24942 0.25163 0.25481 0.25753 0.25947 0.26215 0.26695 0.27098 0.27228 0.27504 0.27818 0.28143 0.28440 0.28525 0.28937 0.29096 0.29530 0.29793 0.30038 0.30151 0.30536 0.31256 0.31742 0.32016 0.32382 0.32766 0.33259 0.33698 0.33986 0.34819 0.35483 0.35909 0.36965 0.37346 0.37676 0.38022 0.38391 0.39193 0.40443 0.40531 0.41489 0.41723 0.42780 0.43053 0.43182 0.43891 0.44298 0.45937 0.46281 0.46680 0.47296 0.48426 0.49379 0.49616 0.50035 0.50691 0.51393 0.51676 0.51952 0.52450 0.53278 0.54016 0.55033 0.55581 0.55956 0.56117 0.56936 0.57566 0.58667 0.58776 0.59770 0.60778 0.61283 0.61791 0.61934 0.62725 0.63312 0.63978 0.64506 0.65037 0.65158 0.65258 0.65723 0.65961 0.66441 0.66550 0.67020 0.67706 0.67858 0.68703 0.68907 0.69260 0.69480 0.70134 0.70593 0.70937 0.71722 0.71901 0.72281 0.72583 0.72956 0.73554 0.74473 0.74719 0.75145 0.75255 0.75498 0.76211 0.76871 0.77370 0.77565 0.78125 0.79016 0.79171 0.80000 0.80381 0.80989 0.81945 0.82881 0.83766 0.84716 0.85408 0.86609 0.87512 0.88927 0.89717 0.91624 0.92796 0.93989 0.94874 0.96434 0.96742 0.98029 0.98276 0.99102 1.00044 1.00343 1.02126 1.02384 1.03426 1.03599 1.06078 1.07048 1.07734 1.09101 1.10149 1.10541 1.11571 1.12680 1.13318 1.14670 1.15869 1.17429 1.18044 1.18602 1.19410 1.19927 1.20601 1.23985 1.25272 1.25427 1.26162 1.27255 1.27955 1.28650 1.32052 1.33026 1.34759 1.40163 1.40549 1.41782 1.42118 1.44217 1.44893 1.46290 1.46338 1.46672 1.47304 1.47931 1.48175 1.49017 1.49408 1.50018 1.50217 1.51507 1.52123 1.53071 1.53935 1.54713 1.55022 1.55786 1.56268 1.56498 1.56937 1.57564 1.58408 1.58680 1.59009 1.60009 1.60374 1.61483 1.61767 1.61974 1.62523 1.63466 1.63521 1.64015 1.65069 1.65704 1.66095 1.66468 1.66577 1.67426 1.68431 1.69199 1.69694 1.70090 1.70868 1.71811 1.73509 1.73562 1.73844 1.74599 1.75557 1.76458 1.76913 1.77161 1.77717 1.78145 1.78588 1.79648 1.80637 1.81418 1.81727 1.81916 1.82273 1.84811 1.85753 1.87172 1.87289 1.87865 1.89000 1.92226 1.92709 1.93500 1.95550 1.96572 1.97431 1.98153 1.99292 2.00072 2.01275 2.03186 2.03878 2.05144 2.06241 2.07277 2.07414 2.08275 2.09793 2.10400 2.11585 2.12396 2.13774 2.13983 2.14910 2.16117 2.17008 2.18066 2.18650 2.20439 2.21637 2.23344 2.23679 2.24799 2.25504 2.28171 2.28958 2.29742 2.30884 2.32987 2.34247 2.35148 2.35550 2.37013 2.37578 2.38200 2.40034 2.42197 2.44214 2.44759 2.45006 2.45657 2.46411 2.46731 2.47833 2.48866 2.50189 2.50365 2.50570 2.51960 2.52264 2.52800 2.52917 2.54063 2.54800 2.54876 2.55404 2.55489 2.56699 2.57974 2.58302 2.58624 2.59224 2.60095 2.60301 2.61105 2.61441 2.62261 2.62826 2.63753 2.63844 2.64701 2.66716 2.66994 2.67470 2.68029 2.69597 2.70437 2.71625 2.72104 2.72754 2.74830 2.75722 2.76448 2.77344 2.78377 2.78687 2.79564 2.80299 2.81427 2.82207 2.82694 2.83612 2.84915 2.85222 2.85531 2.89550 2.90301 2.91607 2.92749 2.93545 2.94635 2.95631 2.96416 2.97995 2.98685 3.00209 3.00781 3.01413 3.01934 3.02576 3.04292 3.05306 3.06269 3.07273 3.09779 3.14545 3.15621 3.16358 3.17793 3.21300 3.22159 3.24955 3.29150 3.33111 3.34435 3.36130 3.38962 3.42127 3.51337 3.53865 3.58007 3.61844 3.65915 3.67963 3.78429 3.79398 3.80567 3.80621 3.80760 3.81133 3.81865 3.82030 3.82112 3.83073 3.84212 3.86366 3.86961 3.87552 3.89629 3.92989 4.00728 4.01419 4.05099 4.07811 4.11684 4.12138 4.20945 4.24342 4.27610 4.31067 4.31403 4.34241 4.41420 4.43023 4.52421 4.99003 5.05753 5.24442 5.36047 5.66430 5.86586 23.67728 23.81383 23.84249 23.84864 23.85380 23.87271 23.90697 23.91543 23.93435 23.95250 23.97755 23.97903 23.98423 23.98596 23.98765 24.16792 24.23963 49.90197 50.02201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.136238 -0.403566 0.446727 -0.235465 -0.437465 -0.382006 0.294035 -0.700811 -0.725610 -0.658227 -0.604673 0.081313 0.087050 0.709069 -0.895335 -0.399782 -0.136727 0.028434 -0.558819 0.144623 0.159701 0.151260 0.144647 0.145453 0.145018 0.149499 0.132679 0.169616 0.161783 0.154599 0.154945 0.143405 0.144406 0.142638 0.142722 0.140346 0.144560 0.147550 0.160105 0.139549 0.178098 0.174286 0.175873 0.159401 0.173816 0.174339 0.153802 0.154361 0.165013 -0.00000 -2.3501 1.3878 -1.8449 3.2943 -119.0378 -118.5568 -125.0112 -7.0199 -10.7123 3.4990 1.8308 2.3118 -4.1426 -7.0199 -10.7123 3.4990 127.8530 0.8931 -9.6321 30.6490 -42.4643 -61.8085 -10.5053 8.5772 5.0823 10.3402 -11725.5433 -2915.5199 -877.6047 -388.7021 -272.4611 -144.5719 16.3504 -29.1853 19.3377 -2525.3194 -2424.8368 -627.1016 71.0837 -17.8576 4.3487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON26 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Hydroprene CONF218 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.6274241 RMSD=2.363e-09 PG=C01 [X(C17H30O2)] 0 4.3619261663 -2.1961163739 1.3412737625 0 3.963837772 -2.4948402872 -0.8563377134 0 -3.4746582125 -0.1871353009 0.0556511648 0 -2.648540593 1.1040915306 0.1866915975 0 -3.2344186502 2.3242700324 -0.5328938514 0 -2.3004322262 3.5388333502 -0.4784597229 0 -2.8754147151 4.8363407246 -1.0743813611 0 -2.7247400909 -1.3904758238 0.6786628602 0 -4.8636342962 -0.0565139074 0.6921191457 0 -1.9172733198 6.0089052879 -0.8286384359 0 -3.1835786264 4.7034857704 -2.5717090476 0 -1.4399117723 -1.7197369239 -0.0143959156 0 -0.2343918349 -1.7455940902 0.5768773827 0 1.0359705809 -2.0491145937 -0.0838927455 0 1.0130452482 -2.3663330578 -1.5537099215 0 2.1566442321 -2.0155362609 0.6842149874 0 3.5389505358 -2.2628790685 0.2665234256 0 5.7795529396 -2.4148882142 1.1070391243 0 6.4808395325 -2.2902349599 2.4411154962 0 -3.6064432494 -0.3978950206 -1.0148286353 0 -1.6416121824 0.920286804 -0.2063889858 0 -2.5209113195 1.3339341928 1.2537873457 0 -4.1980782706 2.5986548537 -0.0885562571 0 -3.4389063195 2.0545500017 -1.5754852836 0 -2.0328182084 3.7267399142 0.5695048986 0 -1.3607728266 3.2986754035 -0.995415009 0 -3.8174337725 5.054229424 -0.552032988 0 -3.3834824829 -2.2673709485 0.6179089446 0 -2.5459025339 -1.1979117282 1.7429178272 0 -4.7802587056 0.1864289569 1.7579271088 0 -5.4568931553 0.728460127 0.2166012757 0 -5.4254108331 -0.9921552579 0.605537659 0 -0.9582320356 5.8389709169 -1.3322485005 0 -1.7137557065 6.1420288123 0.2390522421 0 -2.3308351454 6.9481541454 -1.2104851392 0 -3.5604171637 5.6474916876 -2.9789728398 0 -2.2779139364 4.4380054191 -3.130347206 0 -3.9363199906 3.9361528425 -2.7712783515 0 -1.5266924955 -1.938651659 -1.0764843988 0 -0.1741840958 -1.5134086275 1.6385592126 0 0.6393701309 -1.5031076755 -2.1145243098 0 0.3241845634 -3.1940776256 -1.7481473878 0 1.9944079342 -2.6290152102 -1.9351390422 0 2.0518024323 -1.7825151589 1.738315416 0 6.1334884463 -1.6705610689 0.3893885039 0 5.9113516891 -3.4069662721 0.6681125814 0 6.3331221142 -1.2954062782 2.8697587161 0 6.1108597848 -3.036420343 3.1493266349 0 7.5541152041 -2.4493722489 2.3032985909 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C17H30O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3619,-2.1961,1.3413;3.9638,-2.4948,-.8563;-3.4747,-.1871,.0557;-2.6485,1.1041,.1867;-3.2344,2.3243,-.5329;-2.3004,3.5388,-.4785;-2.8754,4.8363,-1.0744;-2.7247,-1.3905,.6787;-4.8636,-.0565,.6921;-1.9173,6.0089,-.8286;-3.1836,4.7035,-2.5717;-1.4399,-1.7197,-.0144;-.2344,-1.7456,.5769;1.036,-2.0491,-.0839;1.013,-2.3663,-1.5537;2.1566,-2.0155,.6842;3.539,-2.2629,.2665;5.7796,-2.4149,1.107;6.4808,-2.2902,2.4411;-3.6064,-.3979,-1.0148;-1.6416,.9203,-.2064;-2.5209,1.3339,1.2538;-4.1981,2.5987,-.0886;-3.4389,2.0545,-1.5755;-2.0328,3.7267,.5695;-1.3608,3.2987,-.9954;-3.8174,5.0542,-.552;-3.3835,-2.2674,.6179;-2.5459,-1.1979,1.7429;-4.7803,.1864,1.7579;-5.4569,.7285,.2166;-5.4254,-.9922,.6055;-.9582,5.839,-1.3322;-1.7138,6.142,.2391;-2.3308,6.9482,-1.2105;-3.5604,5.6475,-2.979;-2.2779,4.438,-3.1303;-3.9363,3.9362,-2.7713;-1.5267,-1.9387,-1.0765;-.1742,-1.5134,1.6386;.6394,-1.5031,-2.1145;.3242,-3.1941,-1.7481;1.9944,-2.629,-1.9351;2.0518,-1.7825,1.7383;6.1335,-1.6706,.3894;5.9114,-3.407,.6681;6.3331,-1.2954,2.8698;6.1109,-3.0364,3.1493;7.5541,-2.4494,2.3033; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Hydroprene CONF218 octanol Redundant internal coordinates found in file. (old form). 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 74 74 1364.0995019101 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439819665 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.253266 0.000000 8.191513 7.841457 0.000000 7.833969 7.600248 1.538476 0.000000 9.036086 8.668526 2.590609 1.532936 0.000000 8.977087 8.705693 3.942959 2.547857 1.533120 0.000000 10.376413 10.028416 5.183761 3.946069 2.594724 1.539238 0.000000 7.163026 6.950750 1.548725 2.543759 3.940429 5.081049 6.470635 0.000000 9.492643 9.288025 1.533430 2.551294 3.134188 4.568017 5.568983 2.520814 0.000000 10.557426 10.339339 6.449677 5.061901 3.924140 2.524023 1.534057 7.594393 6.912529 0.000000 10.947629 10.288049 5.559310 4.566254 3.133691 2.553048 1.534472 6.921836 6.011053 2.519116 0.000000 5.977132 5.523600 2.548326 3.078186 4.454558 5.348683 6.794585 1.496505 3.871350 7.786063 7.130078 0.000000 4.681176 4.498956 3.633152 3.755139 5.176442 5.771259 7.281725 2.517599 4.929113 8.058525 7.758990 1.342964 0.000000 3.621421 3.060678 4.881825 4.857113 6.128974 6.520156 7.980570 3.893359 6.275188 8.614405 8.342148 2.498662 1.463749 0.000000 4.430001 3.034801 5.241987 5.336671 6.409740 6.856113 8.199292 4.461706 6.701819 8.902646 8.284341 2.967250 2.545745 1.503834 0.000000 2.308160 2.422598 5.953966 5.750601 7.027007 7.215841 8.681158 4.921244 7.288494 9.125634 9.179558 3.675700 2.408619 1.359054 2.537555 0.000000 1.355299 1.222764 7.317369 7.044708 8.219461 8.265183 9.661316 6.337568 8.697851 9.969562 10.088518 5.016272 3.821258 2.536414 3.115148 1.465065 0.000000 1.453407 2.675456 9.576467 9.179489 10.315071 10.161042 11.499886 8.576475 10.909240 11.573603 12.022569 7.339041 6.074254 4.904455 5.459079 3.669296 2.397889 0.000000 2.389206 4.153355 10.451096 9.997473 11.159060 10.936759 12.275435 9.415864 11.693827 12.251339 12.939920 8.312238 6.990447 6.006697 6.772089 4.675556 3.658457 1.512316 0.000000 8.501749 7.856937 1.098960 2.148765 2.789417 4.182247 5.285374 2.151867 2.147264 6.628352 5.350400 2.728001 3.964915 5.014496 5.050229 6.222274 7.495110 9.831964 10.829486 0.000000 6.938999 6.595953 2.157570 1.096449 2.148210 2.713826 4.196565 2.701131 3.484664 5.133928 4.720698 2.654669 3.114594 4.000225 4.434450 4.882518 6.098723 8.241491 9.126388 2.500348 0.000000 7.735785 7.820749 2.158429 1.099004 2.163813 2.812627 4.220532 2.791903 2.781577 5.153274 5.140761 3.478758 3.894852 5.087811 5.836340 5.781253 7.115735 9.108947 9.776291 3.053560 1.753963 0.000000 9.915035 9.651428 2.881798 2.170380 1.096067 2.153374 2.780023 4.321170 2.846461 4.168885 3.409629 5.124597 5.918286 6.999789 7.345311 7.891162 9.144518 11.230235 12.014149 3.191759 3.060445 2.492849 0.000000 9.350328 8.718644 2.772551 2.152514 1.096157 2.168568 2.882185 4.178447 3.410054 4.302333 2.841569 4.547331 5.416888 6.252154 6.274118 7.278876 8.409737 10.590175 11.550394 2.521288 2.528091 3.060520 1.755947 0.000000 8.750349 8.757909 4.202543 2.721019 2.150825 1.097796 2.154889 5.164936 4.726686 2.678887 3.485040 5.509681 5.760280 6.573043 7.135185 7.109043 8.186082 9.951969 10.591944 4.690311 2.937896 2.536138 2.528630 3.061746 0.000000 8.270558 7.869920 4.210003 2.805694 2.161930 1.099035 2.159813 5.162469 5.135670 2.771796 2.789411 5.114012 5.402360 5.930776 6.167579 6.590465 7.518688 9.383463 10.224311 4.325280 2.521540 3.203910 3.059857 2.490576 1.756092 0.000000 11.092973 10.845702 5.287597 4.185166 2.791586 2.145491 1.098965 6.651527 5.363035 2.144417 2.145667 7.199186 7.768541 8.615810 8.910759 9.338067 10.408002 12.273646 12.998251 5.475797 4.684352 4.333884 2.527755 3.191992 2.490969 3.051842 0.000000 7.779440 7.497217 2.156809 3.477477 4.736004 6.007248 7.320157 1.098443 2.661625 8.528717 7.668538 2.115935 3.192289 4.480148 4.904608 5.546244 6.931347 9.177267 10.031423 2.492084 3.724881 3.757362 4.984061 4.846963 6.144591 6.138000 7.427174 0.000000 6.991125 7.128455 2.175115 2.780574 4.249604 5.237512 6.667680 1.096222 2.789059 7.677649 7.338197 2.140950 2.646259 4.109939 4.989897 4.889101 6.351325 8.437925 9.119360 3.061036 3.017334 2.578782 4.527461 4.731571 5.088452 5.396508 6.780329 1.763782 0.000000 9.456726 9.512245 2.177587 2.802697 3.493973 4.731763 5.768196 2.806528 1.096321 6.984858 6.457472 4.234680 5.078631 6.497575 7.144642 7.356774 8.799582 10.894959 11.550452 3.067157 3.774677 2.583714 3.093100 4.049783 4.636225 5.381436 5.473429 3.044956 2.628492 0.000000 10.306660 10.014541 2.189401 2.833520 2.836855 4.283054 5.020493 3.488273 1.092821 6.442401 5.361293 4.709901 5.790100 7.068415 7.387276 8.106425 9.480285 11.701762 12.512811 2.491839 3.843447 3.172120 2.274943 3.007052 4.564922 4.985298 4.689446 3.665390 3.809779 1.768422 0.000000 9.888518 9.620454 2.180795 3.504382 4.134628 5.609848 6.579968 2.730866 1.094767 7.961076 6.896451 4.098524 5.245490 6.583459 6.928523 7.651213 9.060323 11.306055 12.116648 2.507464 4.316688 3.777173 3.857723 4.240928 5.811967 6.123362 6.362730 2.407447 3.102827 1.770108 1.764307 0.000000 10.000722 9.690494 6.676273 5.251991 4.262994 2.796621 2.178842 7.709035 7.355744 1.096477 2.788863 7.687836 7.854574 8.231472 8.441682 8.686879 9.403228 10.930419 11.647405 6.783235 5.091957 5.424473 4.747949 4.531529 3.038572 2.593954 3.065875 8.683187 7.841879 7.490548 6.982421 8.388980 0.000000 10.375619 10.393770 6.572118 5.124195 4.181339 2.763266 2.186180 7.612751 6.967707 1.095036 3.482839 7.870615 8.032262 8.646393 9.112720 9.040135 9.911314 11.407187 11.962589 6.922795 5.241203 4.979856 4.339895 4.793347 2.458581 3.119802 2.496915 8.581930 7.538488 6.868740 6.581665 8.050297 1.769646 0.000000 11.615602 11.354227 7.336470 6.017151 4.759821 3.487156 2.185142 8.559018 7.687675 1.095002 2.760188 8.795266 9.119813 9.672406 9.902475 10.201721 11.021754 12.602217 13.278841 7.458545 6.149668 6.134186 4.864511 5.030746 3.692518 3.782324 2.496094 9.453941 8.667597 7.780236 7.105871 8.713372 1.768941 1.769685 0.000000 11.956180 11.287939 6.577170 5.612079 4.139249 3.505220 2.180519 7.975565 6.907313 2.730289 1.094997 8.219569 8.852357 9.420510 9.336451 10.238444 11.113426 12.997404 13.900061 6.356625 5.806505 6.132178 4.249297 3.859245 4.314457 3.780195 2.511584 8.695626 8.377651 7.331401 6.164835 7.772505 3.085406 3.743048 2.516176 0.000000 10.396848 9.601819 5.742361 4.717530 3.482749 2.800272 2.177768 6.977063 6.441887 2.809920 1.096716 6.951920 7.493757 7.895913 7.721089 8.710017 9.501394 11.394752 12.370375 5.443009 4.618307 5.377262 4.040140 3.073493 3.775563 2.587886 3.065544 7.761042 7.455474 6.944988 5.921883 7.304123 2.633899 3.817699 3.160620 1.769346 0.000000 11.107596 10.365190 5.020574 4.292847 2.846260 2.844470 2.194383 6.460882 5.366230 3.485212 1.093274 6.769161 7.562848 8.232201 8.105555 9.191695 10.175259 12.238270 13.208110 4.688060 4.576001 4.997607 3.009056 2.284244 3.850715 3.192728 2.487826 7.090552 6.976378 5.940233 4.639920 6.156988 3.815826 4.343705 3.753107 1.764404 1.769491 0.000000 6.370845 5.523018 2.853789 3.480294 4.624318 5.564095 6.907936 2.194620 4.219666 7.961008 7.007065 1.087882 2.107348 2.750397 2.619336 4.083252 5.250670 7.640406 8.753153 2.589034 2.990619 4.138654 5.357187 4.455471 5.921326 5.240582 7.377190 2.535093 3.088125 4.809943 4.922604 4.350294 7.802562 8.189202 8.924120 8.081155 6.741249 6.572059 0.000000 4.596821 4.930613 3.893293 3.883512 5.367310 5.876040 7.414581 2.727975 5.000923 8.106209 8.089041 2.092104 1.088441 2.172164 3.511065 2.568203 4.028841 6.045011 6.748103 4.479424 3.388223 3.709790 6.006972 5.806791 5.661851 5.612661 7.823416 3.451055 2.394886 4.911173 5.912272 5.377195 7.968558 7.933134 9.185110 9.168788 7.911225 7.956007 3.062935 0.000000 5.126424 3.690346 4.833909 4.785754 5.670680 6.061379 7.322856 4.373993 6.344520 8.038673 7.303818 2.963255 2.840053 2.139832 1.095127 3.224538 3.828081 6.134435 7.449576 4.523025 3.836235 5.420490 6.658071 5.438734 6.457237 5.320723 8.081036 4.922767 5.011883 6.871884 6.897715 6.666437 7.554496 8.338143 9.003512 8.337659 6.696213 7.138195 2.441117 3.840262 0.000000 5.181101 3.811999 5.169777 5.572697 6.677773 7.337085 8.670583 4.293988 6.535493 9.516540 8.680678 2.879516 2.795685 2.141804 1.094302 3.265464 3.906501 6.206470 7.501417 4.879163 4.813457 6.132624 7.533980 6.460554 7.669726 6.749928 9.306893 4.494864 4.940609 7.055191 7.257231 6.591369 9.133101 9.760381 10.497765 9.735420 8.181081 8.368924 2.335160 3.813502 1.758679 0.000000 4.065394 2.249549 6.311633 6.324178 7.337708 7.655712 8.954754 5.535007 7.781580 9.546689 8.999019 4.038638 3.472493 2.163793 1.085156 2.695124 2.714219 4.860866 6.276499 6.098721 5.367193 6.801642 8.311756 7.182342 7.930159 6.875888 9.732561 5.964105 6.015861 8.213499 8.451303 8.011745 8.988234 9.767743 10.533519 10.022287 8.344102 8.886737 3.689450 4.326510 1.770868 1.773107 0.000000 2.380206 3.300835 5.993193 5.730031 7.068820 7.223073 8.717682 4.908352 7.203948 9.113125 9.383695 3.907430 2.564563 2.103196 3.501041 1.084628 2.146749 3.833344 4.513101 6.443036 4.972758 5.554884 7.848128 7.473435 6.957164 6.703540 9.297027 5.570702 4.634725 7.110147 8.062327 7.603721 8.750755 8.900877 10.204289 10.438143 9.008063 9.428532 4.555557 2.244412 4.113078 4.139154 3.770162 0.000000 2.078636 2.634133 9.727714 9.212156 10.225799 9.950978 11.209047 8.867375 11.119060 11.192522 11.670660 7.584316 6.371082 5.133419 5.520749 4.002652 2.664125 1.092847 2.171228 9.922589 8.217033 9.201783 11.189098 10.457912 9.790397 9.098074 12.046989 9.538403 8.797003 11.154873 11.837318 11.580808 10.471371 11.074222 12.185509 12.604426 10.975191 11.950987 7.803783 6.432096 6.040112 6.374808 4.842938 4.300267 0.000000 2.078466 2.636045 9.941811 9.687784 10.859770 10.816291 12.173564 8.868395 11.283901 12.336380 12.609268 7.573218 6.366997 5.116504 5.478396 4.004268 2.664300 1.092816 2.171392 10.123005 8.748550 9.691347 11.783064 11.058445 10.677515 10.030790 12.951056 9.364568 8.806831 11.331845 12.105478 11.591264 11.691021 12.227414 13.367546 13.601428 11.959764 12.756467 7.779722 6.446788 6.257918 6.090983 4.767030 4.322071 1.772607 0.000000 2.652010 4.575581 10.263529 9.676089 10.780442 10.445990 11.745285 9.319593 11.473636 11.623258 12.496554 8.301714 6.970812 6.111624 7.001227 4.768454 3.939573 2.160291 1.093270 10.709365 8.829970 9.376497 11.611267 11.246108 10.025072 9.759158 12.452322 10.021375 8.950774 11.266731 12.253152 11.978387 11.032681 11.268909 12.636013 13.427346 11.959232 12.831678 8.818349 6.626342 7.570009 7.812640 6.609841 4.455013 2.516512 3.079581 0.000000 2.652157 4.576938 10.467636 10.131542 11.385516 11.275843 12.671748 9.321005 11.634313 12.731577 13.379947 8.291981 6.967492 6.097785 6.968162 4.770199 3.940005 2.160325 1.093271 10.896237 9.328300 9.859033 12.186557 11.808466 10.895655 10.636617 13.331530 9.856067 8.960895 11.442867 12.513517 11.988971 12.199555 12.407185 13.782667 14.370107 12.871397 13.587353 8.797430 6.641066 7.745733 7.582593 6.554613 4.476514 3.079504 2.516651 1.777270 0.000000 3.343606 4.782830 11.480570 11.009147 12.133594 11.862078 13.163033 10.460190 12.748418 13.078941 13.792286 9.316469 8.008538 6.953064 7.594011 5.651755 4.506083 2.140396 1.093727 11.822715 10.110120 10.813003 13.012210 12.497072 11.535150 11.108411 13.920096 11.068184 10.192671 12.624645 13.555046 13.170952 12.424729 12.804949 14.084474 14.730731 13.176846 14.091003 9.702826 7.813099 8.259920 8.321100 6.993352 5.571297 2.507544 2.507886 1.772946 1.772957 0.000000 C17H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0661,-.7628,-.5972;4.5523,-.5601,1.5873;-2.5278,2.2854,-.2192;-2.6129,.7874,-.5592;-3.917,.1003,-.1384;-3.8848,-1.4131,-.3815;-5.2047,-2.152,-.0965;-1.1205,2.8472,-.5392;-3.5935,3.1099,-.9513;-5.0961,-3.6234,-.5166;-5.6255,-2.0467,1.3754;-.0298,2.2347,.2822;1.0388,1.5933,-.2179;2.1085,.9734,.5659;2.0262,1.0524,2.0654;3.1052,.3593,-.1243;4.2717,-.3425,.4173;6.275,-1.4856,-.2386;6.9834,-1.8446,-1.5256;-2.6905,2.3973,.8619;-1.7762,.268,-.0772;-2.4652,.6627,-1.6411;-4.7641,.5288,-.6863;-4.0977,.3061,.923;-3.6051,-1.5928,-1.4277;-3.0892,-1.8628,.229;-5.9881,-1.6827,-.7079;-1.135,3.9277,-.3418;-.9109,2.7201,-1.6077;-3.4887,3.0018,-2.0373;-4.6055,2.7982,-.6813;-3.5012,4.1739,-.7109;-4.3243,-4.1382,.0677;-4.8314,-3.7186,-1.5749;-6.041,-4.1537,-.3586;-6.5486,-2.6063,1.5595;-4.849,-2.4611,2.0297;-5.8026,-1.0119,1.6806;-.1507,2.3266,1.3594;1.1309,1.5072,-1.299;1.1271,.535,2.4161;1.9361,2.0961,2.3817;2.8912,.6118,2.5504;3.0651,.3723,-1.2081;5.9939,-2.3734,.3333;6.8883,-.8444,.3993;6.3541,-2.4795,-2.1551;7.2512,-.9467,-2.0889;7.9015,-2.392,-1.2941; 0.4282813 0.1051360 0.0918248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1011 RedAO= T EigKep= 1.45D-06 NBF= 1011 NBsUse= 1009 1.00D-06 EigRej= 9.66D-07 NBFU= 1009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1055 1055 1055 1055 1055 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -816.634958724187 -816.679065464374 -0.044106740187 -816.679103728981 -0.000038264608 -816.679225501290 -0.000121772308 -816.679233364388 -0.000007863098 -816.679236127827 -0.000002763439 -816.679236250694 -0.000000122868 -816.679236269635 -0.000000018941 -816.679236270349 -0.000000000714 -816.679236270452 -0.000000000103 -816.679236270515 -0.000000000063 -816.679236271 11 8.125691017755e+02 -4.626043085078e+03 1.632740800591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413026456 LenY= 1411759706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT17846.300S 2024-09-20T19:37:12.000 -19.16472 -19.10952 -10.30116 -10.22009 -10.20625 -10.17875 -10.17461 -10.17066 -10.16773 -10.16389 -10.16247 -10.15802 -10.15783 -10.15153 -10.15111 -10.15071 -10.14810 -10.14606 -10.14568 -1.10057 -1.01368 -0.83780 -0.81638 -0.80022 -0.77897 -0.76099 -0.73464 -0.70992 -0.68141 -0.67449 -0.66619 -0.64691 -0.60384 -0.58985 -0.56050 -0.55399 -0.54756 -0.53097 -0.50182 -0.49035 -0.47990 -0.46687 -0.46545 -0.45502 -0.43952 -0.43128 -0.42929 -0.42294 -0.41874 -0.41320 -0.40605 -0.40137 -0.39821 -0.38768 -0.37669 -0.37574 -0.37405 -0.36620 -0.36056 -0.35589 -0.35358 -0.35156 -0.34926 -0.34106 -0.33487 -0.31925 -0.31548 -0.31196 -0.30929 -0.30779 -0.30692 -0.29426 -0.28105 -0.23639 -0.06759 0.00522 0.01080 0.01537 0.01909 0.02059 0.02745 0.03112 0.03291 0.03359 0.03751 0.04366 0.04523 0.04866 0.05080 0.05559 0.05902 0.06048 0.06347 0.06653 0.07032 0.07102 0.07530 0.07779 0.07875 0.08605 0.08900 0.09071 0.09214 0.09490 0.10136 0.10317 0.10416 0.10902 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0.51346 0.51963 0.52396 0.52635 0.53281 0.54264 0.54294 0.54408 0.54660 0.55349 0.55959 0.56252 0.56352 0.56939 0.57269 0.57675 0.57754 0.58036 0.58406 0.58468 0.58866 0.59256 0.59619 0.60259 0.60475 0.60631 0.60778 0.61691 0.61747 0.61883 0.62330 0.62925 0.63781 0.63869 0.63978 0.64661 0.65127 0.65248 0.65493 0.65878 0.66266 0.66516 0.66817 0.66948 0.67556 0.67656 0.68137 0.68451 0.68710 0.68811 0.69751 0.69923 0.70126 0.70472 0.71195 0.71473 0.71703 0.71842 0.72486 0.72688 0.73342 0.73561 0.74399 0.74670 0.75178 0.75393 0.76175 0.76649 0.76679 0.76921 0.77704 0.77729 0.78522 0.78778 0.79638 0.79915 0.80911 0.81801 0.82049 0.82629 0.82804 0.83548 0.84024 0.85351 0.85951 0.86248 0.86328 0.86786 0.87252 0.87754 0.87934 0.88827 0.89985 0.90120 0.91186 0.91672 0.92389 0.93319 0.93609 0.94487 0.95762 0.96791 0.96942 0.97738 0.98026 0.99181 0.99362 0.99592 1.00576 1.00759 1.01110 1.01708 1.02381 1.02788 1.02894 1.03983 1.04163 1.04665 1.05315 1.05793 1.06237 1.06832 1.07022 1.07318 1.07783 1.08331 1.08811 1.08958 1.09490 1.10490 1.10675 1.11189 1.11704 1.12171 1.12742 1.12908 1.13050 1.13354 1.14054 1.14473 1.14682 1.15300 1.15736 1.15940 1.16660 1.16903 1.17136 1.17623 1.18348 1.18743 1.19269 1.19789 1.20090 1.20263 1.20691 1.20901 1.21135 1.22131 1.22522 1.22970 1.23054 1.23360 1.23644 1.24380 1.25263 1.25582 1.25785 1.26154 1.26747 1.27463 1.27966 1.28317 1.28808 1.29113 1.29389 1.30143 1.30293 1.30867 1.31334 1.32226 1.32262 1.32491 1.33502 1.33777 1.34318 1.34461 1.35193 1.35566 1.36270 1.37363 1.37806 1.38540 1.38758 1.38933 1.39539 1.40014 1.40348 1.40947 1.41383 1.41775 1.41977 1.42474 1.42757 1.43217 1.43770 1.44027 1.45027 1.45460 1.45725 1.46642 1.47143 1.47620 1.48854 1.48953 1.49676 1.50414 1.50866 1.51205 1.51497 1.51784 1.52020 1.52992 1.53459 1.54231 1.54619 1.54978 1.55334 1.55989 1.57288 1.57924 1.58456 1.58523 1.59128 1.60064 1.60313 1.61131 1.62048 1.62436 1.63170 1.63843 1.64311 1.65054 1.65587 1.66231 1.66484 1.67211 1.67606 1.68346 1.69314 1.69753 1.70229 1.70954 1.71713 1.73124 1.73542 1.73778 1.75217 1.75803 1.76852 1.77699 1.78672 1.79341 1.79560 1.80762 1.81679 1.82323 1.84403 1.85384 1.86687 1.87190 1.88039 1.88949 1.90862 1.91752 1.92457 1.93994 1.94324 1.94777 1.95527 1.97088 1.97522 1.97991 1.98199 1.99073 2.00140 2.00955 2.01089 2.02545 2.03030 2.04343 2.04932 2.05674 2.06027 2.07156 2.07792 2.08608 2.09429 2.10549 2.11218 2.12645 2.13353 2.13581 2.14278 2.14853 2.14971 2.16067 2.16552 2.16937 2.19331 2.20542 2.20972 2.21265 2.21823 2.22313 2.23268 2.24899 2.25994 2.26413 2.27958 2.28151 2.29843 2.30722 2.31917 2.33368 2.34740 2.35128 2.37389 2.38933 2.40358 2.42715 2.43263 2.44670 2.46169 2.48753 2.49761 2.50388 2.53402 2.53693 2.56570 2.60032 2.61723 2.63858 2.69410 2.70581 2.71496 2.72412 2.72853 2.73827 2.75905 2.76406 2.77380 2.78876 2.79621 2.80891 2.81068 2.81378 2.81744 2.82425 2.83680 2.83875 2.84417 2.84980 2.86337 2.87888 2.88285 2.88681 2.88766 2.89953 2.90724 2.90920 2.91355 2.91938 2.92345 2.93709 2.94069 2.94271 2.95883 2.96561 2.96885 2.97690 2.98540 2.99582 3.00034 3.00411 3.01147 3.02339 3.03233 3.03539 3.04809 3.05374 3.07005 3.07693 3.08564 3.08872 3.09156 3.09932 3.10537 3.10705 3.11653 3.12459 3.12518 3.13275 3.14585 3.15370 3.16000 3.16552 3.17080 3.17536 3.18103 3.18871 3.19762 3.20515 3.20638 3.21076 3.22218 3.22759 3.23709 3.24361 3.25151 3.25489 3.26115 3.26553 3.27036 3.27789 3.28224 3.28988 3.29527 3.30240 3.30698 3.30972 3.31973 3.32554 3.32943 3.34006 3.34928 3.35027 3.36106 3.36735 3.37282 3.37755 3.38568 3.39137 3.39848 3.40480 3.41683 3.41987 3.42995 3.43722 3.45195 3.46290 3.46953 3.47731 3.48851 3.50639 3.52007 3.53113 3.53415 3.54588 3.55630 3.55908 3.56824 3.57517 3.58840 3.60080 3.62486 3.63287 3.63844 3.64364 3.65669 3.66284 3.67504 3.68520 3.69801 3.69947 3.70383 3.71046 3.72419 3.74376 3.74781 3.77139 3.77925 3.79221 3.80132 3.80453 3.81100 3.83163 3.83883 3.84950 3.85207 3.86763 3.88679 3.89672 3.89901 3.90262 3.91428 3.92594 3.94162 3.94523 3.94875 3.96005 3.96405 3.97143 3.97369 3.98666 4.00179 4.02447 4.04394 4.08013 4.08612 4.08730 4.10310 4.11702 4.12997 4.14336 4.15591 4.17447 4.20049 4.20665 4.21981 4.24180 4.25233 4.26051 4.27117 4.27834 4.28677 4.28876 4.30413 4.30716 4.31367 4.31915 4.32191 4.33411 4.33804 4.34731 4.35198 4.35500 4.35950 4.36381 4.36624 4.36839 4.37374 4.38710 4.39113 4.39956 4.40062 4.40596 4.41053 4.42520 4.42698 4.43852 4.43982 4.44837 4.45842 4.48749 4.49487 4.50414 4.51329 4.51974 4.52578 4.53708 4.54107 4.54568 4.55979 4.56504 4.57628 4.58128 4.58642 4.59674 4.59875 4.60508 4.61515 4.61925 4.62306 4.62661 4.63043 4.64024 4.64519 4.64726 4.65593 4.66842 4.68503 4.69307 4.70818 4.71977 4.72328 4.73479 4.75973 4.77596 4.77653 4.78073 4.79468 4.80063 4.80546 4.81497 4.82569 4.83704 4.85186 4.86392 4.88703 4.91899 4.94562 4.95999 4.96946 4.98322 5.00495 5.07692 5.10530 5.14732 5.16289 5.20639 5.21229 5.23941 5.26723 5.33891 5.34732 5.36508 5.39805 5.40958 5.45828 5.47464 5.48013 5.50497 5.52131 5.54516 5.54934 5.55201 5.58503 5.59283 5.61821 5.62070 5.63661 5.68568 5.69253 5.71124 5.71565 5.74240 5.77319 5.78625 5.78749 5.79060 5.80443 5.81079 5.82773 5.83602 5.83948 5.84074 5.84931 5.86775 5.86916 5.89517 5.90246 5.91151 5.96145 5.97532 6.02868 6.09850 6.19011 6.32365 6.36221 6.54489 6.98602 7.05034 7.09837 7.14398 7.16388 7.16675 7.18303 7.19255 7.19827 7.20103 7.21599 7.23037 7.24234 7.26865 7.28438 7.29904 7.30770 7.31231 7.33291 7.34033 7.34194 7.37266 7.37499 7.37910 7.39123 7.40959 7.42197 7.43218 7.45541 7.46001 7.50848 7.51494 7.52485 7.53308 7.57421 7.60039 7.63583 7.64400 7.67122 7.68535 7.69127 7.73944 7.76616 7.77250 7.77554 7.78802 7.79727 7.82428 7.83318 7.87454 7.89081 7.89304 7.92328 7.95581 7.96273 7.98887 7.99824 8.02059 8.03391 8.03973 8.07487 8.08603 8.09767 8.10527 8.16002 8.18690 8.19762 8.22822 8.24639 8.28398 8.29806 8.30479 8.31553 8.34747 8.38226 8.40610 8.41241 8.44041 8.47555 8.51029 8.54938 8.64315 8.69110 8.71510 8.77198 8.81826 8.87677 14.38411 14.41636 14.45501 14.50884 14.51791 14.67571 14.78748 14.95732 15.06885 15.22418 24.22658 24.24866 24.27446 24.33129 24.37600 24.40549 24.44232 24.47403 24.51283 24.52222 24.54047 24.54859 24.55256 24.63067 25.08271 25.62765 25.73772 50.22186 50.46639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.575921 -0.816648 -0.190020 -0.415044 -0.250831 -0.409747 0.041160 0.000369 -0.515514 -0.467510 -0.553981 -0.213911 -0.238141 0.703536 -0.716843 -0.392856 0.645011 0.229323 -0.501761 0.140392 0.175568 0.157263 0.145060 0.148471 0.141379 0.161305 0.125566 0.151588 0.144809 0.155457 0.157264 0.147740 0.155368 0.147938 0.144945 0.148098 0.155009 0.159312 0.148428 0.140146 0.186714 0.181286 0.184419 0.142102 0.162510 0.163125 0.154730 0.155374 0.157963 -0.00000 -2.3501 1.3962 -1.9141 3.3371 -119.0447 -118.4904 -124.7842 -6.8732 -10.9774 3.5170 1.7284 2.2827 -4.0111 -6.8732 -10.9774 3.5170 125.5358 1.3349 -9.5856 31.1503 -40.7967 -63.6767 -9.7183 8.3897 5.1371 10.3957 -11733.4915 -2915.5318 -877.3223 -378.6088 -277.3398 -144.3358 16.1440 -28.2137 19.1190 -2527.7684 -2418.5628 -626.7563 72.7581 -18.9977 3.1808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON26 ALCAMI 2024-09-20T00:00:00.000 0 Single Point Hydroprene CONF218octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.6792363 RMSD=2.460e-09 Dipole=-1.1109235,0.2670745,0.6466993 Quadrupole=5.3808142,-4.4642112,-0.916603,3.3685734,8.0458126,-2.3080321 PG=C01 [X(C17H30O2)] 0 4.3619261663 -2.1961163739 1.3412737625 0 3.963837772 -2.4948402872 -0.8563377134 0 -3.4746582125 -0.1871353009 0.0556511648 0 -2.648540593 1.1040915306 0.1866915975 0 -3.2344186502 2.3242700324 -0.5328938514 0 -2.3004322262 3.5388333502 -0.4784597229 0 -2.8754147151 4.8363407246 -1.0743813611 0 -2.7247400909 -1.3904758238 0.6786628602 0 -4.8636342962 -0.0565139074 0.6921191457 0 -1.9172733198 6.0089052879 -0.8286384359 0 -3.1835786264 4.7034857704 -2.5717090476 0 -1.4399117723 -1.7197369239 -0.0143959156 0 -0.2343918349 -1.7455940902 0.5768773827 0 1.0359705809 -2.0491145937 -0.0838927455 0 1.0130452482 -2.3663330578 -1.5537099215 0 2.1566442321 -2.0155362609 0.6842149874 0 3.5389505358 -2.2628790685 0.2665234256 0 5.7795529396 -2.4148882142 1.1070391243 0 6.4808395325 -2.2902349599 2.4411154962 0 -3.6064432494 -0.3978950206 -1.0148286353 0 -1.6416121824 0.920286804 -0.2063889858 0 -2.5209113195 1.3339341928 1.2537873457 0 -4.1980782706 2.5986548537 -0.0885562571 0 -3.4389063195 2.0545500017 -1.5754852836 0 -2.0328182084 3.7267399142 0.5695048986 0 -1.3607728266 3.2986754035 -0.995415009 0 -3.8174337725 5.054229424 -0.552032988 0 -3.3834824829 -2.2673709485 0.6179089446 0 -2.5459025339 -1.1979117282 1.7429178272 0 -4.7802587056 0.1864289569 1.7579271088 0 -5.4568931553 0.728460127 0.2166012757 0 -5.4254108331 -0.9921552579 0.605537659 0 -0.9582320356 5.8389709169 -1.3322485005 0 -1.7137557065 6.1420288123 0.2390522421 0 -2.3308351454 6.9481541454 -1.2104851392 0 -3.5604171637 5.6474916876 -2.9789728398 0 -2.2779139364 4.4380054191 -3.130347206 0 -3.9363199906 3.9361528425 -2.7712783515 0 -1.5266924955 -1.938651659 -1.0764843988 0 -0.1741840958 -1.5134086275 1.6385592126 0 0.6393701309 -1.5031076755 -2.1145243098 0 0.3241845634 -3.1940776256 -1.7481473878 0 1.9944079342 -2.6290152102 -1.9351390422 0 2.0518024323 -1.7825151589 1.738315416 0 6.1334884463 -1.6705610689 0.3893885039 0 5.9113516891 -3.4069662721 0.6681125814 0 6.3331221142 -1.2954062782 2.8697587161 0 6.1108597848 -3.036420343 3.1493266349 0 7.5541152041 -2.4493722489 2.3032985909