Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization butafenacil CONF7 octanol EM64L-G16RevC.01 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 122 122 820 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C20H18ClF3N2O6)] C1[X(C20H18ClF3N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 456.67200959999974 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4135,-3.1366,.7597;-6.1255,1.137,-1.3827;-6.79,-.0868,.2704;-6.0338,1.8874,.6192;3.889,-.3869,-.0055;3.7006,2.2199,.2121;-2.3811,-2.1272,-1.4867;-1.5361,.6604,1.9725;5.0888,2.5564,-1.5081;2.5933,.2997,-1.6887;-1.9797,-.7634,.267;-4.086,-.8042,-.7752;5.0163,.3839,-.4602;-.6701,-1.3193,.3786;-4.4704,.2356,.0336;-2.7918,-1.2849,-.7219;5.6285,-.2243,-1.7104;6.0047,.3451,.6998;1.6897,-1.1791,-.0763;.3988,-.673,-.2056;-2.3241,.2587,1.1419;-3.6585,.7713,.9577;4.5957,1.838,-.6789;-.48,-2.4922,1.0879;2.7668,-.361,-.6949;1.8721,-2.3729,.6232;-4.944,-1.4142,-1.7954;.7908,-3.0261,1.1962;-5.8688,.7975,-.1197;3.1731,3.5409,.1375;1.9439,3.6309,.9727;1.3355,2.6411,1.6129;4.9895,-.1409,-2.5869;6.575,.2642,-1.9372;5.8385,-1.2794,-1.5337;6.8794,.951,.4659;5.5634,.7211,1.6229;6.341,-.6783,.8692;.2371,.2469,-.7527;-3.9666,1.5866,1.5925;-1.3178,-2.997,1.5506;-4.6344,-2.4422,-1.9426;-5.9771,-1.4439,-1.473;-4.8641,-.8871,-2.744;.9393,-3.9548,1.7292;2.9354,3.8024,-.8981;3.9223,4.259,.4848;1.5306,4.6334,1.0208;.4365,2.8355,2.1823;1.6924,1.6194,1.6103; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4976975/Gau-4862.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4976975/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octanol #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 butafenacil CONF7 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 50 35 19 19 19 16 16 16 16 16 16 14 14 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 1 1 1 0 0 0 0 0 0 2 2 0 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 -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 -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 R49 R50 R51 1 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7256 1.3328 1.3352 1.3271 1.4394 1.3173 1.3195 1.4244 1.2095 1.2134 1.2028 1.2059 1.427 1.3818 1.3889 1.3723 1.3816 1.4659 1.519 1.5246 1.5295 1.3791 1.3837 1.3417 1.5149 1.0879 1.089 1.0902 1.0895 1.09 1.0904 1.3925 1.4873 1.3956 1.0824 1.4412 1.0783 1.3826 1.0821 1.3872 1.0837 1.0826 1.0881 1.0811 1.4889 1.0942 1.0944 1.3265 1.0854 1.0817 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.4272 118.9622 116.6378 117.7056 125.6515 120.2168 124.1594 115.4901 111.178 104.6999 109.8118 110.774 111.9533 108.1363 119.7131 119.7598 120.5209 122.6148 118.6824 118.7024 121.047 122.4093 116.5403 113.3023 110.0074 109.3767 107.9566 108.5317 107.4889 110.0587 111.9054 110.0028 108.3565 107.9266 108.4842 115.6433 118.5935 125.7555 120.5894 119.7746 119.624 120.9194 124.8248 114.255 120.4185 122.31 117.2703 124.8076 111.4189 123.6157 119.5906 120.5438 119.864 124.377 112.855 122.6805 122.3418 117.0786 120.5276 108.7818 111.2654 111.2348 106.6797 108.6698 110.0604 120.1459 119.78 120.0741 108.2225 107.1269 111.6073 107.1848 111.2034 111.2845 109.4135 110.5891 109.7821 109.7002 110.3359 106.9954 127.1762 113.2695 119.5482 120.0714 123.5069 116.4202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 9 6 9 6 9 19 39 19 39 28 41 28 41 21 40 21 40 2 3 4 2 3 4 14 39 14 39 5 10 5 10 1 28 1 28 15 40 15 40 26 45 26 45 24 45 24 45 32 48 32 48 32 48 49 50 49 50 -71.5522 168.7857 52.9005 -1.8225 -178.4919 5.8826 -178.5559 164.5757 43.6319 -74.2035 97.9217 -82.9784 -81.3062 97.7937 -3.224 176.1201 175.9348 -4.7211 -0.1191 179.5766 -179.2698 0.4259 -4.3537 175.8775 -179.9568 0.2744 -174.1211 6.5445 1.8489 -177.4855 -153.0137 -35.777 87.3238 31.1952 148.4319 -88.4674 68.9644 -170.1004 -52.2551 -175.0574 -54.1222 63.7231 -54.2698 66.6655 -175.4893 -177.1025 -56.5601 64.1057 62.9649 -176.4927 -55.8269 -60.0601 60.4823 -178.8518 35.4501 -148.926 159.4524 -24.9237 -78.2422 97.3817 178.1893 -0.5444 -0.9036 -179.6373 -179.8631 0.6068 -0.7706 179.6993 -0.2372 -179.8276 179.5315 -0.0589 -53.2298 67.7289 -172.849 126.9923 -112.049 7.373 -177.2138 1.5218 1.836 -179.4284 144.623 -32.1112 -34.349 148.9169 176.172 -1.1291 -4.8836 177.8154 -178.1726 1.4379 2.1453 -178.2442 1.4726 -178.5238 -178.9941 1.0096 -177.955 2.0414 -0.5159 179.4804 -5.2411 175.6684 116.2408 -62.8497 -126.126 54.7835 -179.3443 1.1106 -0.3048 -179.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 852 A 820 A 1313 852 3563.9670507184 50 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= 820 RedAO= T EigKep= 1.25D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 9.04D-07 NBFU= 816 Berny optimization. local minimum Step number 24 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00252 0.00353 0.00395 0.00468 0.00573 0.00822 0.01238 0.01301 0.01513 0.01660 0.01727 0.01791 0.01843 0.01859 0.01924 0.02048 0.02182 0.02231 0.02274 0.02289 0.02312 0.02315 0.02386 0.02460 0.02492 0.02685 0.02953 0.03009 0.03142 0.03446 0.04148 0.04962 0.05312 0.05668 0.05712 0.05850 0.05949 0.06488 0.06897 0.07346 0.07402 0.07690 0.07839 0.08443 0.10803 0.11492 0.11635 0.11764 0.14377 0.15823 0.15922 0.15975 0.15987 0.15995 0.15999 0.16001 0.16003 0.16004 0.16011 0.16015 0.16045 0.16055 0.16115 0.16191 0.16299 0.17356 0.21635 0.22007 0.22224 0.22819 0.23370 0.23502 0.24139 0.24267 0.24806 0.24900 0.24947 0.24974 0.24982 0.24998 0.25003 0.25030 0.25093 0.25227 0.25470 0.25765 0.26242 0.26947 0.28665 0.29479 0.30109 0.30820 0.30937 0.31578 0.32315 0.34076 0.34263 0.34300 0.34766 0.34785 0.34810 0.34867 0.34916 0.35023 0.35140 0.35294 0.35361 0.35406 0.35590 0.35707 0.35737 0.35763 0.35843 0.35869 0.36006 0.36207 0.37997 0.38858 0.40959 0.41365 0.41531 0.43932 0.44849 0.45710 0.46651 0.47479 0.47899 0.48152 0.48571 0.49590 0.54251 0.56993 0.57611 0.59170 0.59504 0.60489 0.61925 0.62575 0.68875 0.98279 1.00741 1.01677 1.02476 -5.68722707e-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 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 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2.31361 2.28814 2.29227 2.72934 2.63531 2.65751 2.60517 2.63495 2.79514 2.87710 2.88744 2.90630 2.61733 2.62559 2.54818 2.87368 2.05876 2.06126 2.06305 2.06354 2.06234 2.06345 2.63996 2.82472 2.64470 2.04589 2.72942 2.03791 2.62756 2.04690 2.63094 2.05338 2.04752 2.06118 2.04519 2.82392 2.06809 2.06919 2.51471 2.05606 2.04890 2.04770 2.08246 2.05673 2.04016 2.05562 2.18692 2.09955 2.16959 2.01114 1.92281 1.81656 1.91786 1.95900 1.95247 1.89011 2.07751 2.09418 2.11136 2.14426 2.06388 2.07504 2.12414 2.12643 2.03260 1.94729 1.91233 1.89998 1.89703 1.90841 1.89823 1.91487 1.93034 1.90826 1.90481 1.90061 1.90466 2.02199 2.07232 2.18875 2.09661 2.10007 2.08616 2.11108 2.17460 1.99748 2.10305 2.12935 2.05079 2.17831 1.94750 2.15530 2.08500 2.09815 2.10000 2.17483 1.95691 2.14879 2.11775 2.05449 2.10997 1.88900 1.92852 1.92074 1.89313 1.90936 1.92247 2.09054 2.09846 2.09418 1.87526 1.87056 1.94836 1.86670 1.94975 1.94864 1.91057 1.90115 1.89923 1.93193 1.94111 1.87899 2.20729 1.97552 2.10033 2.10963 2.13245 2.04110 -1.25664 2.92302 0.90231 -0.00458 -3.06974 0.12059 -3.08849 2.89915 0.78454 -1.25936 1.61429 -1.54450 -1.49562 1.62877 -0.00183 3.13488 3.10542 -0.04106 -0.03733 3.09666 3.13888 -0.01031 -0.06455 3.08023 -3.12036 0.02442 -3.06919 0.07729 -0.00591 3.14057 -2.53935 -0.46881 1.65811 0.68411 2.75465 -1.40161 1.14415 -3.03738 -0.96351 -3.12348 -1.02182 1.05205 -0.99457 1.10709 -3.10223 -3.10584 -1.00365 1.09409 1.09832 -3.08268 -0.98494 -1.06573 1.03646 3.13420 0.60471 -2.60332 2.74625 -0.46178 -1.36898 1.70618 3.10002 -0.01374 -0.02420 -3.13795 -3.12836 0.02086 -0.00431 -3.13828 0.00908 -3.13417 -3.13572 0.00422 -0.96502 1.13521 -3.05848 2.17963 -2.00332 0.08617 -3.09320 0.02078 0.03189 -3.13732 2.25069 -0.81579 -0.87314 2.34356 3.08120 -0.01183 -0.07861 3.11153 -3.12230 0.02087 0.02720 -3.11281 0.02438 -3.11585 -3.12484 0.01811 -3.11106 0.02918 -0.01631 3.12392 -0.02368 3.12786 2.07219 -1.05945 -2.12297 1.02857 -3.13262 0.01379 -0.00162 -3.13840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001047 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.504832e-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 R49 R50 R51 1 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7592 1.3508 1.3533 1.341 1.4682 1.3352 1.3318 1.4466 1.2191 1.2243 1.2108 1.213 1.4443 1.3945 1.4063 1.3786 1.3944 1.4791 1.5225 1.528 1.538 1.385 1.3894 1.3484 1.5207 1.0895 1.0908 1.0917 1.092 1.0913 1.0919 1.397 1.4948 1.3995 1.0826 1.4443 1.0784 1.3904 1.0832 1.3922 1.0866 1.0835 1.0907 1.0823 1.4944 1.0944 1.095 1.3307 1.088 1.0842 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.3154 117.8421 116.8932 117.7781 125.3011 120.2956 124.309 115.2299 110.1672 104.0814 109.8858 112.2435 111.8681 108.2959 119.0329 119.9875 120.9721 122.8568 118.2522 118.8908 121.7042 121.836 116.4592 111.5702 109.5693 108.8609 108.6918 109.3435 108.7608 109.7142 110.5999 109.3352 109.138 108.8969 109.1288 115.8499 118.7349 125.4076 120.1273 120.3257 119.528 120.956 124.5951 114.4473 120.4954 122.003 117.5015 124.8077 111.5833 123.4895 119.4617 120.2152 120.3216 124.6074 112.1237 123.1165 121.3397 117.7124 120.8919 108.2315 110.4964 110.0502 108.4687 109.3987 110.1491 119.7797 120.2333 119.987 107.4442 107.175 111.6335 106.9541 111.712 111.6493 109.4682 108.9263 108.8185 110.6917 111.2179 107.6584 126.4691 113.1885 120.34 120.8727 122.1808 116.946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 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-178.3488 1.3975 -178.525 -179.0393 1.0382 -178.2493 1.6734 -0.9347 178.988 -1.3775 179.194 118.7058 -60.7227 -121.6591 58.9124 -179.4829 0.7921 -0.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0631527680 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 0 456.67200959999974 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0.000000 10.669932 0.000000 10.660786 2.161429 0.000000 10.701010 2.139888 2.142612 0.000000 2.893543 10.222970 10.686720 10.199186 0.000000 5.392108 10.013393 10.741302 9.748520 2.622662 0.000000 6.296262 4.968572 5.166095 5.821816 6.673566 7.666171 0.000000 6.355081 5.705032 5.573066 4.854476 5.868592 5.740482 4.522257 0.000000 6.352920 11.304473 12.298545 11.343926 3.515705 2.235975 8.816787 7.719962 0.000000 4.298334 8.764305 9.593407 9.070501 2.232319 2.919987 5.538563 5.530476 3.369347 0.000000 5.912844 4.849843 4.857622 4.856577 5.887061 6.416315 2.257470 2.265633 8.008488 5.086015 0.000000 8.002423 2.880498 2.986547 3.603204 8.022889 8.411357 2.272229 4.024583 9.798345 6.831283 2.350369 0.000000 4.055999 11.205273 11.838206 11.204000 1.439356 2.356742 7.879131 6.994857 2.413074 2.717893 7.126661 9.184905 0.000000 4.485987 6.236767 6.243663 6.253741 4.669298 5.626437 2.656989 2.685060 7.193457 4.188697 1.427043 3.642094 5.994994 0.000000 8.605522 2.357542 2.353826 2.348506 8.382585 8.410330 3.501306 3.542579 9.956935 7.270920 2.693692 1.372308 9.500670 4.120518 0.000000 6.643049 4.173273 4.290170 4.729961 6.778825 7.436883 1.209514 3.552631 8.802122 5.696072 1.381788 1.381605 7.988725 2.390390 2.387565 0.000000 4.414635 11.837162 12.576219 12.078716 2.441104 3.658843 8.235622 8.104160 2.839767 3.080184 7.879455 9.776648 1.519036 6.725774 10.258695 8.544233 0.000000 4.340520 12.333190 12.809207 12.137183 2.347284 3.010357 9.011962 7.653956 3.256352 4.164717 8.072656 10.262541 1.524568 6.886742 10.496859 9.058561 2.504910 0.000000 2.739031 8.255245 8.556768 8.339009 2.338664 3.959803 4.411318 4.241097 5.249535 2.367124 3.708803 5.829906 3.695472 2.407371 6.321399 4.529020 4.369917 4.641651 0.000000 4.011162 6.872362 7.228384 6.972424 3.507533 4.409629 3.388806 3.204088 5.841303 2.821584 2.426753 4.522786 4.743684 1.379057 4.959061 3.289581 5.460311 5.769078 1.392530 0.000000 6.677955 4.647123 4.563198 4.084993 6.351061 6.403728 3.550408 1.213358 8.200807 5.674096 1.388890 2.812384 7.514274 2.410072 2.415634 2.464858 8.462475 8.341046 4.434204 3.177838 0.000000 8.082339 3.420165 3.318865 2.646168 7.696317 7.537254 4.000979 2.355145 9.261850 6.805219 2.377140 2.380762 8.798437 3.692709 1.341661 2.792898 9.713828 9.676072 5.785867 4.461097 1.441238 0.000000 5.311730 10.767154 11.586188 10.708569 2.429672 1.319471 8.065470 6.783449 1.202798 2.719519 7.134329 9.075407 1.529470 6.230273 9.234143 8.020609 2.526638 2.472904 4.232160 4.913549 7.327602 8.482235 0.000000 3.960101 7.151709 6.802221 7.088337 4.971455 6.359848 3.221140 3.440470 7.952233 4.994897 2.431362 4.395852 6.393539 1.383748 4.947267 3.174480 7.091341 7.088873 2.790503 2.398915 3.312276 4.557396 6.901799 0.000000 3.199727 9.043830 9.609329 9.177832 1.317277 2.890643 5.499771 5.164618 3.816263 1.205895 4.859709 6.867602 2.381192 3.726059 7.298198 5.634945 3.039597 3.595561 1.487343 2.438032 5.447551 6.730369 2.860236 4.273398 0.000000 1.725635 8.961334 8.965638 8.980712 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4055,-3.3726,-.4252;5.9519,1.6426,1.1282;6.8165,.0906,-.1351;5.9924,1.8846,-1.0241;-3.7724,-.3272,-.197;-3.2782,2.2747,-.1995;2.4198,-1.8599,1.742;1.5941,.1695,-2.2742;-4.9291,2.6943,1.2767;-2.699,.1504,1.7301;2.0068,-.8639,-.2718;4.0733,-.5583,.8499;-4.8965,.5637,.1165;.6961,-1.47,-.2995;4.4469,.3166,-.1479;2.8067,-1.1412,.8364;-5.7515,-.0392,1.2225;-5.657,.6814,-1.2035;-1.6666,-1.3091,.1518;-.3811,-.7657,.2122;2.3593,-.0156,-1.3366;3.661,.5967,-1.2072;-4.3691,1.9578,.4957;.5268,-2.7331,-.8529;-2.7663,-.4412,.6733;-1.8323,-2.5858,-.3971;4.8979,-.8694,2.0378;-.7425,-3.2996,-.8882;5.8075,.9878,-.0445;-2.6287,3.5324,.0987;-1.2702,3.5511,-.5234;-.7068,2.569,-1.2226;-5.2047,-.1014,2.1628;-6.6394,.576,1.3745;-6.0655,-1.0401,.92;-6.5025,1.3617,-1.0821;-5.0031,1.0602,-1.9909;-6.0331,-.302,-1.493;-.2376,.2194,.6379;3.97,1.2785,-1.9836;1.3783,-3.2744,-1.2468;4.7378,-1.9119,2.2992;5.9493,-.7283,1.8173;4.6014,-.2363,2.8751;-.885,-4.2925,-1.2946;-2.5583,3.6468,1.1848;-3.2501,4.3497,-.2818;-.7313,4.4799,-.3477;.2929,2.6774,-1.6282;-1.2171,1.6333,-1.4179; 0.2274433 0.0661485 0.0570103 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= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 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= 820 RedAO= T EigKep= 1.41D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.25D-07 NBFU= 816 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= 829 828 828 828 829 MxSgAt= 50 MxSgA2= 50. 1 1.92144303e+00 -5.95054284e-01 -8.02641283e-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 50 17 9 9 9 8 8 8 8 8 8 7 7 6 6 6 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 0.013067858 -0.008701747 0.001796689 -0.003946456 0.002647996 -0.015114627 -0.011651200 -0.010517598 0.002974035 -0.002321997 0.012165367 0.008501113 0.004698040 -0.005558994 0.010186533 -0.004243667 -0.005822850 0.007788218 0.004525282 -0.013009621 -0.011981663 0.011466188 0.007335707 0.014004076 0.006092845 0.008996924 -0.010472154 -0.001729277 0.008965977 -0.013995662 0.000494212 -0.000463986 0.000160845 -0.004875152 -0.000322789 -0.001475771 0.008934207 0.003379345 -0.001733135 0.006377618 -0.002244020 0.000108448 -0.000750762 0.001720401 0.000637843 -0.001186202 0.003393846 0.003144175 0.002278353 -0.003047876 -0.004976944 0.003798380 0.000217618 0.004404732 0.000688119 0.002165934 -0.001168335 -0.002375676 0.004421386 -0.002147772 -0.011330081 0.001771665 -0.004561901 0.001502087 0.004229312 0.004941483 0.002546107 -0.005599530 0.001272246 -0.003295196 -0.003270047 0.002578041 -0.009116607 -0.006798700 0.002818863 -0.005836833 0.001843150 0.000256710 -0.005730740 -0.004197466 -0.004998428 -0.000954809 -0.004021172 0.002758596 0.011280912 -0.003155960 0.001805953 -0.003992819 0.010190089 -0.000227457 -0.000786562 0.002634134 -0.000226216 -0.002446075 -0.002881890 0.002593340 -0.002579259 0.001162287 0.000536038 0.000646368 0.001964160 0.000362516 -0.000692960 -0.001376488 0.001724213 0.000979388 0.001445722 -0.001214864 -0.002415578 0.000558949 -0.000129886 -0.000847230 -0.001709969 -0.000689176 0.000813413 0.000264087 -0.000051404 -0.000359039 0.000019031 -0.000183378 -0.001302839 0.000049796 0.000026125 0.002395032 -0.001241845 0.000364221 -0.001864466 0.002837919 0.002140456 0.000625548 0.001898770 -0.000932614 0.000702845 -0.000849165 0.000304301 0.001266473 -0.001909088 -0.001562359 0.002000321 -0.000560731 0.000142413 -0.000402210 0.001894674 -0.000273069 -0.001799227 -0.000146271 0.000990094 0.001653323 -0.000766443 -0.001205503 0.015114627 0.004962359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2094.15220811830 -2094.15220850966 -0.000000391352 -2094.15220851057 -0.000000000916 -2094.15220851428 -0.000000003703 -2094.15220851477 -0.000000000494 -2094.15220851468 0.000000000085 -2094.15220851465 0.000000000031 -2094.15220851 7 2.087003582361e+03 -1.204067484044e+04 4.300775057418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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) PT146787.200S 2023-03-28T02:01:03.000 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 50 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.437715 -0.071709 -0.061603 -0.142685 0.299604 -0.040212 -0.314282 -0.308585 -0.333315 -0.214041 0.570349 -0.102178 -0.019778 -1.427771 0.051788 0.004125 -0.393024 -0.425321 0.565493 -0.103347 -0.155845 -0.183085 -0.131014 0.300189 -0.698427 0.022574 -0.221558 -0.173390 0.580299 -0.164090 -0.089465 -0.433334 0.198544 0.179248 0.181190 0.186216 0.190351 0.188259 0.169484 0.193613 0.173765 0.197145 0.193817 0.218225 0.184211 0.201622 0.207315 0.168482 0.168170 0.176265 -0.00000 -101.56600 -24.74121 -24.73891 -24.73870 -19.18536 -19.18112 -19.13321 -19.12892 -19.12466 -19.12241 -14.40714 -14.39617 -10.46444 -10.34225 -10.32851 -10.31943 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1.63505 1.64295 1.64869 1.65386 1.66591 1.66930 1.67518 1.68025 1.68667 1.69412 1.69992 1.70934 1.71863 1.72264 1.72760 1.73189 1.73783 1.74463 1.74900 1.76483 1.77075 1.78763 1.79285 1.80139 1.80511 1.80941 1.81729 1.82521 1.83286 1.84106 1.84428 1.85749 1.86091 1.87018 1.88125 1.88930 1.89310 1.90367 1.91478 1.92072 1.93414 1.93516 1.93908 1.94317 1.94491 1.95470 1.95820 1.97397 1.98528 1.98656 1.99950 2.00386 2.01576 2.01918 2.02167 2.03332 2.04666 2.06064 2.06827 2.07450 2.08018 2.09874 2.10247 2.11224 2.11676 2.13431 2.13733 2.14911 2.15107 2.15749 2.16336 2.17425 2.19361 2.20402 2.21411 2.22743 2.23379 2.25211 2.26569 2.28640 2.29926 2.30914 2.32377 2.32722 2.33919 2.35509 2.36087 2.38022 2.38537 2.40510 2.42743 2.44094 2.45588 2.46329 2.46793 2.47810 2.48169 2.49120 2.49795 2.50525 2.52372 2.53222 2.54297 2.54591 2.55355 2.55759 2.56917 2.57474 2.58006 2.58996 2.60815 2.61633 2.61985 2.62542 2.64473 2.64662 2.65746 2.66189 2.66804 2.67660 2.68521 2.68813 2.70266 2.70888 2.71671 2.72628 2.74172 2.74821 2.76139 2.76301 2.76429 2.77181 2.77850 2.78360 2.78582 2.79795 2.80796 2.82684 2.83033 2.83799 2.84328 2.84953 2.85660 2.87681 2.88014 2.88392 2.89071 2.89145 2.90643 2.91731 2.91875 2.92807 2.93580 2.93715 2.95420 2.96455 2.98120 2.98830 2.99547 2.99927 3.01021 3.01530 3.02157 3.02833 3.03539 3.04056 3.06179 3.07098 3.09458 3.09836 3.13548 3.14299 3.16500 3.17790 3.20017 3.21277 3.22782 3.23920 3.24822 3.25247 3.27110 3.28236 3.30674 3.32211 3.34172 3.35248 3.35446 3.37399 3.39135 3.39824 3.43644 3.46453 3.48876 3.49287 3.51546 3.54182 3.54892 3.57601 3.59226 3.59772 3.61737 3.62194 3.62653 3.67946 3.68883 3.70704 3.72314 3.72737 3.72853 3.74621 3.75546 3.75989 3.76561 3.77951 3.79536 3.80301 3.80629 3.81783 3.83273 3.84027 3.85397 3.86823 3.87872 3.88793 3.89916 3.92057 3.95188 3.96000 3.97674 3.99136 4.01558 4.05612 4.06708 4.08728 4.08796 4.11085 4.13924 4.15485 4.16118 4.18779 4.19191 4.22577 4.23666 4.29896 4.32305 4.36945 4.65217 4.72803 4.84208 4.88846 4.91270 4.94103 5.00869 5.07746 5.08534 5.10407 5.13056 5.14436 5.17674 5.18545 5.22484 5.27245 5.28494 5.35793 5.38141 5.40611 5.62594 5.68532 5.80090 5.83952 5.88542 5.92061 6.29388 6.33636 6.34334 6.37304 6.39148 6.42118 6.46966 6.70691 6.75299 9.81475 23.49796 23.56421 23.71699 23.75290 23.78205 23.85175 23.85554 23.88216 23.89288 23.90893 23.92277 23.95666 23.96126 23.97391 23.99250 24.03501 24.08203 24.15690 24.16774 24.28132 25.89289 26.29255 26.71123 35.56868 35.58718 49.91809 49.93754 50.01338 50.03013 50.03369 50.04813 66.72708 66.74838 66.81931 215.81460 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 50 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.478857 -0.076508 -0.064438 -0.140963 0.272099 -0.046469 -0.316063 -0.290427 -0.327486 -0.206353 0.588707 -0.104957 -0.005720 -1.395389 0.111559 -0.025532 -0.404119 -0.402437 0.511270 -0.124424 -0.160701 -0.232807 -0.124127 0.341058 -0.811011 0.021973 -0.200714 -0.105982 0.529325 -0.155357 -0.098538 -0.441996 0.198977 0.180242 0.182885 0.188122 0.189967 0.187555 0.183437 0.196552 0.173906 0.198742 0.187938 0.220100 0.186978 0.204469 0.209818 0.170573 0.168755 0.178654 -0.00000 1.99983915e+00 -2.20586182e-01 -6.95128082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0831 -0.5607 -1.7668 5.4105 -169.5003 -182.1564 -208.0105 1.3051 18.3940 2.7193 17.0554 4.3993 -21.4548 1.3051 18.3940 2.7193 73.8601 38.2603 21.5085 47.4613 -72.7259 -25.0365 60.0781 -0.7766 -38.4722 34.5878 -15828.4423 -4084.9306 -1516.5925 165.4555 548.5830 63.9261 80.1644 101.0214 17.9690 -3679.6737 -2955.3027 -1020.3729 -240.9526 48.7403 88.1605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2094.1522085 4.021E-9 4.066E-6 13.508807,3.12984,-16.638647,-0.7264064,12.7293433,-2.8076891 C01 [X(C20H18Cl1F3N2O6)] -1.9787467 -0.1719697 0.7656409 0.000004099 -0.000001617 0.000001123 0.000001117 0.000004029 -0.000009482 0.000001186 0.000003255 -0.000004425 -0.000000534 0.000002943 -0.000000132 0.000004091 0.000000027 0.000006710 0.000001329 0.000002597 0.000002162 0.000006472 0.000006323 -0.000015199 -0.000000845 -0.000004471 0.000007333 0.000006973 0.000004428 0.000000955 0.000002353 -0.000002007 -0.000001760 -0.000002418 0.000000024 -0.000001574 -0.000003254 0.000003824 -0.000003907 0.000000459 -0.000004184 -0.000001259 0.000000147 0.000000637 -0.000001357 0.000000699 0.000001602 -0.000006078 -0.000004990 -0.000016535 0.000012218 -0.000003330 -0.000000604 0.000002239 0.000003772 -0.000000790 0.000005231 -0.000006093 0.000002600 0.000002671 0.000002049 -0.000001810 -0.000002521 0.000003231 0.000014459 -0.000012350 -0.000002507 -0.000002994 0.000004270 -0.000009671 -0.000006536 0.000006189 -0.000002017 -0.000000413 0.000000328 0.000000141 0.000003134 -0.000002907 -0.000001942 0.000000164 -0.000003710 -0.000000158 0.000004387 -0.000005456 -0.000001695 -0.000003342 0.000000616 -0.000005015 -0.000002554 -0.000002134 0.000005412 -0.000004662 0.000001864 -0.000000899 0.000003558 0.000000590 0.000000738 -0.000002211 0.000001956 0.000002625 -0.000000027 0.000002338 0.000002156 0.000000491 0.000005349 0.000000895 -0.000001672 0.000003194 0.000000181 -0.000001518 0.000004335 -0.000001105 -0.000001718 0.000004376 -0.000001330 -0.000002680 0.000003877 0.000000176 0.000000889 0.000000963 -0.000001374 0.000000571 -0.000002494 -0.000002522 -0.000000955 -0.000002896 0.000000895 0.000001158 -0.000004502 0.000000082 0.000002615 -0.000003315 0.000002322 0.000002256 -0.000004197 -0.000002189 -0.000001103 -0.000001668 0.000000753 0.000001865 0.000002960 0.000001990 -0.000001679 0.000005266 -0.000001344 -0.000001261 0.000001217 -0.000000352 -0.000000410 0.000001260 -0.000000759 -0.000000080 0.000001734 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5117,-3.4492,.4363;-5.8322,1.6299,-.9853;-6.6735,.1318,.3564;-5.8003,1.9438,1.1578;3.9064,-.418,.0942;3.4428,2.1886,.025;-2.3627,-1.9356,-1.5935;-1.3841,.2155,2.3238;5.0498,2.538,-1.5164;2.7769,.0089,-1.8126;-1.8733,-.8785,.3715;-3.9712,-.5841,-.6933;5.03,.4477,-.2848;-.5695,-1.4999,.3778;-4.3022,.328,.2859;-2.7117,-1.1823,-.7007;5.8418,-.2025,-1.3966;5.8341,.5995,1.0056;1.7791,-1.3842,-.1539;.4987,-.8267,-.1915;-2.1813,.0091,1.4179;-3.4793,.6333,1.3096;4.5068,1.835,-.6936;-.397,-2.746,.9675;2.8714,-.5481,-.7391;1.9476,-2.6439,.432;-4.8373,-.9241,-1.8431;.8661,-3.3271,.9814;-5.6575,1.0127,.2035;2.7986,3.4439,-.2944;1.4612,3.5005,.3698;.9093,2.5494,1.1192;5.2642,-.2889,-2.3163;6.7313,.396,-1.5974;6.1537,-1.1967,-1.0708;6.6831,1.2646,.8345;5.2105,1.0125,1.8003;6.2079,-.3784,1.3158;.3531,.1454,-.6453;-3.7551,1.3443,2.0721;-1.2416,-3.263,1.4064;-4.6979,-1.9766,-2.0743;-5.8794,-.7624,-1.594;-4.5607,-.323,-2.7102;1.0101,-4.3077,1.4162;2.6945,3.523,-1.3809;3.4415,4.2654,.0384;.9277,4.4296,.1802;-.0754,2.6839,1.5526;1.4148,1.6143,1.3294; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization butafenacil CONF7 octanol EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5117,-3.4492,.4363;-5.8322,1.6299,-.9853;-6.6735,.1318,.3564;-5.8003,1.9438,1.1578;3.9064,-.418,.0942;3.4428,2.1886,.025;-2.3627,-1.9356,-1.5935;-1.3841,.2155,2.3238;5.0498,2.538,-1.5164;2.7769,.0089,-1.8126;-1.8733,-.8785,.3715;-3.9712,-.5841,-.6933;5.03,.4477,-.2848;-.5695,-1.4999,.3778;-4.3022,.328,.2859;-2.7117,-1.1823,-.7007;5.8418,-.2025,-1.3966;5.8341,.5995,1.0056;1.7791,-1.3842,-.1539;.4987,-.8267,-.1915;-2.1813,.0091,1.4179;-3.4793,.6333,1.3096;4.5068,1.835,-.6936;-.397,-2.746,.9675;2.8714,-.5481,-.7391;1.9476,-2.6439,.432;-4.8373,-.9241,-1.8431;.8661,-3.3271,.9814;-5.6575,1.0127,.2035;2.7986,3.4439,-.2944;1.4612,3.5005,.3698;.9093,2.5494,1.1192;5.2642,-.2889,-2.3163;6.7313,.396,-1.5974;6.1537,-1.1967,-1.0708;6.6831,1.2646,.8345;5.2105,1.0125,1.8003;6.2079,-.3784,1.3158;.3531,.1454,-.6453;-3.7551,1.3443,2.0721;-1.2416,-3.263,1.4064;-4.6979,-1.9766,-2.0743;-5.8794,-.7624,-1.594;-4.5607,-.323,-2.7102;1.0101,-4.3077,1.4162;2.6945,3.523,-1.3809;3.4415,4.2654,.0384;.9277,4.4296,.1802;-.0754,2.6839,1.5526;1.4148,1.6143,1.3294; Optimization butafenacil CONF7 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 50 35 19 19 19 16 16 16 16 16 16 14 14 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 1 1 1 0 0 0 0 0 0 2 2 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octanol/CONF7/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 R49 R50 R51 1 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7592 1.3508 1.3533 1.341 1.4682 1.3352 1.3318 1.4466 1.2191 1.2243 1.2108 1.213 1.4443 1.3945 1.4063 1.3786 1.3944 1.4791 1.5225 1.528 1.538 1.385 1.3894 1.3484 1.5207 1.0895 1.0908 1.0917 1.092 1.0913 1.0919 1.397 1.4948 1.3995 1.0826 1.4443 1.0784 1.3904 1.0832 1.3922 1.0866 1.0835 1.0907 1.0823 1.4944 1.0944 1.095 1.3307 1.088 1.0842 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.3154 117.8421 116.8932 117.7781 125.3011 120.2956 124.309 115.2299 110.1672 104.0814 109.8858 112.2435 111.8681 108.2959 119.0329 119.9875 120.9721 122.8568 118.2522 118.8908 121.7042 121.836 116.4592 111.5702 109.5693 108.8609 108.6918 109.3435 108.7608 109.7142 110.5999 109.3352 109.138 108.8969 109.1288 115.8499 118.7349 125.4076 120.1273 120.3257 119.528 120.956 124.5951 114.4473 120.4954 122.003 117.5015 124.8077 111.5833 123.4895 119.4617 120.2152 120.3216 124.6074 112.1237 123.1165 121.3397 117.7124 120.8919 108.2315 110.4964 110.0502 108.4687 109.3987 110.1491 119.7797 120.2333 119.987 107.4442 107.175 111.6335 106.9541 111.712 111.6493 109.4682 108.9263 108.8185 110.6917 111.2179 107.6584 126.4691 113.1885 120.34 120.8727 122.1808 116.946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 9 6 9 6 9 19 39 19 39 28 41 28 41 21 40 21 40 2 3 4 2 3 4 14 39 14 39 5 10 5 10 1 28 1 28 15 40 15 40 26 45 26 45 24 45 24 45 32 48 32 48 32 48 49 50 49 50 -72.0036 167.4732 51.694 -0.2664 -175.8862 6.9153 -176.9509 166.109 44.9513 -72.1549 92.5076 -88.4799 -85.6842 93.3284 -0.0955 179.6107 177.9441 -2.3497 -2.1306 177.4284 179.8455 -0.5955 -3.6976 176.4861 -178.7932 1.3905 -175.8664 4.4278 -0.3438 179.9504 -145.491 -26.8577 95.0058 39.1897 157.823 -80.3135 65.5483 -174.0362 -55.211 -178.969 -58.5535 60.2717 -56.9902 63.4253 -177.7495 -177.9541 -57.5077 62.6838 62.9281 -176.6254 -56.434 -61.0633 59.3832 179.5746 34.656 -149.1502 157.3548 -26.4514 -78.4292 97.7646 177.6159 -0.7887 -1.3867 -179.7912 -179.2403 1.196 -0.2472 -179.8109 0.5174 -179.5746 -179.6675 0.2405 -55.2898 65.0444 -175.2367 124.8865 -114.7793 4.9396 -177.2253 1.192 1.828 -179.7547 128.9586 -46.7372 -50.0229 134.2813 176.5377 -0.6787 -4.5076 178.276 -178.8962 1.1918 1.5632 -178.3488 1.3975 -178.525 -179.0393 1.0382 -178.2493 1.6734 -0.9347 178.988 -1.3775 179.194 118.7058 -60.7227 -121.6591 58.9124 -179.4829 0.7921 -0.0916 -179.8167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00166 0.00221 0.00254 0.00305 0.00335 0.00399 0.00496 0.00676 0.00795 0.00974 0.01303 0.01407 0.01471 0.01688 0.01747 0.01767 0.01789 0.01841 0.01878 0.01983 0.02011 0.02318 0.02650 0.02697 0.02841 0.02903 0.03160 0.03268 0.04130 0.04335 0.04418 0.04438 0.04517 0.04601 0.04716 0.05027 0.05498 0.05707 0.05921 0.06052 0.06605 0.07045 0.07568 0.08093 0.09845 0.10273 0.10363 0.11212 0.11257 0.11351 0.11360 0.11983 0.12343 0.12371 0.12390 0.12634 0.12842 0.13234 0.13634 0.14041 0.14743 0.14965 0.15555 0.15731 0.15996 0.17712 0.17983 0.18023 0.18051 0.18213 0.18458 0.19117 0.19428 0.19713 0.20349 0.20526 0.20854 0.21265 0.21323 0.21891 0.21957 0.22236 0.22489 0.23160 0.23585 0.24151 0.24391 0.24661 0.25015 0.25507 0.26320 0.28511 0.28841 0.30374 0.30858 0.31618 0.32213 0.32742 0.32921 0.33046 0.33392 0.33667 0.33770 0.33915 0.33942 0.33966 0.34239 0.34426 0.34535 0.34739 0.34891 0.34937 0.35035 0.35325 0.35619 0.35693 0.35855 0.36144 0.36215 0.36319 0.36600 0.37139 0.37526 0.38168 0.39340 0.42211 0.42691 0.44793 0.44922 0.45300 0.46787 0.47237 0.48240 0.51245 0.51685 0.55560 0.60827 0.61398 0.66325 0.76908 0.79515 0.82385 0.83368 Angle between quadratic step and forces= 75.00 degrees. 1 2 0.00074477 0.00000020 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.32441 2.55269 2.55740 2.53407 2.77443 2.52316 2.51670 2.73367 2.30385 2.31361 2.28814 2.29227 2.72933 2.63532 2.65749 2.60517 2.63494 2.79513 2.87709 2.88743 2.90631 2.61731 2.62559 2.54817 2.87367 2.05877 2.06125 2.06305 2.06354 2.06234 2.06345 2.63997 2.82471 2.64470 2.04589 2.72941 2.03791 2.62754 2.04689 2.63094 2.05338 2.04752 2.06118 2.04519 2.82392 2.06810 2.06919 2.51471 2.05606 2.04890 2.04770 2.08245 2.05673 2.04017 2.05562 2.18692 2.09955 2.16960 2.01114 1.92278 1.81656 1.91787 1.95902 1.95247 1.89012 2.07752 2.09418 2.11136 2.14426 2.06389 2.07504 2.12414 2.12644 2.03260 1.94727 1.91234 1.89998 1.89703 1.90840 1.89823 1.91487 1.93033 1.90826 1.90482 1.90061 1.90466 2.02196 2.07232 2.18878 2.09662 2.10008 2.08616 2.11108 2.17460 1.99748 2.10304 2.12935 2.05079 2.17830 1.94750 2.15530 2.08500 2.09815 2.10001 2.17481 1.95693 2.14879 2.11778 2.05447 2.10996 1.88900 1.92853 1.92074 1.89314 1.90937 1.92246 2.09055 2.09847 2.09417 1.87525 1.87056 1.94837 1.86670 1.94974 1.94865 1.91058 1.90112 1.89924 1.93193 1.94112 1.87899 2.20730 1.97551 2.10033 2.10963 2.13246 2.04109 -1.25670 2.92296 0.90223 -0.00465 -3.06979 0.12069 -3.08838 2.89915 0.78455 -1.25934 1.61456 -1.54426 -1.49547 1.62889 -0.00167 3.13480 3.10571 -0.04101 -0.03719 3.09671 3.13890 -0.01039 -0.06454 3.08026 -3.12053 0.02427 -3.06945 0.07728 -0.00600 3.14073 -2.53930 -0.46875 1.65816 0.68399 2.75453 -1.40173 1.14403 -3.03750 -0.96361 -3.12360 -1.02195 1.05194 -0.99467 1.10698 -3.10231 -3.10589 -1.00370 1.09404 1.09830 -3.08269 -0.98496 -1.06576 1.03643 3.13417 0.60486 -2.60316 2.74636 -0.46166 -1.36885 1.70631 3.09998 -0.01376 -0.02420 -3.13795 -3.12833 0.02087 -0.00431 -3.13829 0.00903 -3.13417 -3.13579 0.00420 -0.96499 1.13524 -3.05846 2.17968 -2.00328 0.08621 -3.09316 0.02080 0.03190 -3.13731 2.25075 -0.81572 -0.87306 2.34365 3.08116 -0.01184 -0.07867 3.11150 -3.12233 0.02080 0.02728 -3.11277 0.02439 -3.11585 -3.12482 0.01812 -3.11104 0.02921 -0.01631 3.12393 -0.02404 3.12753 2.07181 -1.05981 -2.12335 1.02822 -3.13257 0.01382 -0.00160 -3.13839 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 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-0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00089 -0.00087 -0.00072 -0.00070 -0.00006 0.00010 -0.00025 -0.00008 -0.00012 -0.00003 0.00007 0.00016 -0.00003 -0.00006 0.00012 0.00009 0.00017 0.00001 0.00004 -0.00013 -0.00000 -0.00001 0.00000 0.00014 0.00014 0.00015 0.00016 0.00017 0.00014 0.00018 0.00019 0.00015 0.00015 0.00016 0.00012 -0.00000 0.00001 -0.00000 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00026 -0.00029 -0.00020 -0.00023 -0.00024 -0.00027 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00011 -0.00001 0.00014 0.00002 -0.00012 -0.00012 -0.00011 -0.00015 -0.00015 -0.00014 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00000 0.00005 0.00001 0.00007 0.00003 -0.00008 0.00004 -0.00017 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 0.00048 0.00046 0.00051 0.00049 0.00051 0.00049 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 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-0.00003 -0.00001 -0.00001 3.32443 2.55271 2.55738 2.53408 2.77442 2.52317 2.51669 2.73366 2.30386 2.31362 2.28816 2.29227 2.72934 2.63532 2.65750 2.60517 2.63496 2.79514 2.87709 2.88746 2.90631 2.61732 2.62560 2.54819 2.87369 2.05876 2.06126 2.06306 2.06354 2.06234 2.06345 2.63996 2.82473 2.64470 2.04589 2.72942 2.03791 2.62755 2.04690 2.63095 2.05338 2.04752 2.06118 2.04519 2.82393 2.06809 2.06919 2.51471 2.05606 2.04891 2.04770 2.08243 2.05675 2.04016 2.05562 2.18692 2.09955 2.16960 2.01113 1.92283 1.81656 1.91785 1.95899 1.95247 1.89011 2.07752 2.09418 2.11136 2.14426 2.06388 2.07504 2.12415 2.12643 2.03259 1.94730 1.91232 1.89998 1.89703 1.90841 1.89822 1.91488 1.93034 1.90825 1.90482 1.90062 1.90465 2.02197 2.07231 2.18877 2.09662 2.10007 2.08616 2.11107 2.17460 1.99748 2.10304 2.12935 2.05079 2.17831 1.94752 2.15527 2.08500 2.09815 2.10001 2.17481 1.95692 2.14879 2.11777 2.05447 2.10996 1.88900 1.92852 1.92073 1.89314 1.90936 1.92248 2.09055 2.09847 2.09417 1.87526 1.87056 1.94835 1.86670 1.94976 1.94865 1.91058 1.90115 1.89922 1.93193 1.94111 1.87900 2.20729 1.97553 2.10032 2.10963 2.13246 2.04109 -1.25658 2.92309 0.90238 -0.00449 -3.06965 0.12068 -3.08842 2.89912 0.78451 -1.25938 1.61367 -1.54514 -1.49619 1.62819 -0.00173 3.13490 3.10546 -0.04109 -0.03730 3.09668 3.13897 -0.01024 -0.06456 3.08020 -3.12041 0.02436 -3.06927 0.07729 -0.00596 3.14060 -2.53930 -0.46876 1.65817 0.68413 2.75467 -1.40159 1.14420 -3.03733 -0.96347 -3.12342 -1.02176 1.05209 -0.99452 1.10714 -3.10219 -3.10589 -1.00369 1.09403 1.09826 -3.08273 -0.98501 -1.06578 1.03642 3.13414 0.60460 -2.60345 2.74616 -0.46190 -1.36909 1.70604 3.10000 -0.01373 -0.02420 -3.13794 -3.12834 0.02087 -0.00430 -3.13828 0.00914 -3.13418 -3.13564 0.00422 -0.96511 1.13512 -3.05857 2.17953 -2.00343 0.08607 -3.09320 0.02076 0.03189 -3.13733 2.25078 -0.81570 -0.87305 2.34365 3.08121 -0.01184 -0.07860 3.11153 -3.12241 0.02084 0.02712 -3.11282 0.02438 -3.11586 -3.12484 0.01811 -3.11107 0.02916 -0.01631 3.12393 -0.02356 3.12799 2.07231 -1.05932 -2.12285 1.02870 -3.13260 0.01379 -0.00161 -3.13840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002826 0.000745 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.100678e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 852 A 820 A 820 1313 852 122 122 3558.8019081431 50 50 50 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 -0.0639708455 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.729680 0.000000 10.796658 2.179963 0.000000 10.785082 2.166270 2.165192 0.000000 3.075899 10.009955 10.597408 10.046349 0.000000 5.653185 9.346532 10.328540 9.315437 2.648373 0.000000 6.396863 5.011940 5.163226 5.868246 6.667348 7.302883 0.000000 6.400089 5.721594 5.644078 4.883599 5.775939 5.698772 4.574958 0.000000 6.482691 10.932752 12.113355 11.190618 3.555171 2.254047 8.658222 7.844521 0.000000 4.189934 8.799304 9.696839 9.280887 2.256963 2.927673 5.499480 5.870752 3.413285 0.000000 5.967451 4.879129 4.905405 4.899516 5.804624 6.147151 2.284309 2.290810 7.947707 5.213567 0.000000 8.091867 2.906961 2.986105 3.628063 7.918624 7.948025 2.285589 4.054110 9.581463 6.865922 2.371024 0.000000 4.243960 10.948746 11.725281 11.027887 1.468167 2.376093 7.876875 6.928120 2.426209 2.757407 7.060073 9.069356 0.000000 4.523194 6.272909 6.318350 6.311008 4.613546 5.461492 2.700230 2.719068 7.174230 4.274593 1.444298 3.682036 5.965455 0.000000 8.680237 2.377358 2.380461 2.369661 8.244634 7.969558 3.523867 3.561037 9.777136 7.390421 2.713412 1.378596 9.350361 4.157237 0.000000 6.720273 4.210340 4.305813 4.771382 6.709367 7.054604 1.219147 3.586649 8.645690 5.725368 1.394549 1.394351 7.922378 2.419271 2.405024 0.000000 4.396605 11.824057 12.641872 12.110728 2.452501 3.673348 8.387877 8.138143 2.855108 3.100230 7.943890 9.845568 1.522490 6.777646 10.296229 8.637530 0.000000 4.702072 11.879700 12.533133 11.712769 2.362580 3.034002 8.964909 7.347576 3.276181 4.199698 7.873372 10.021530 1.527964 6.768140 10.165397 8.894770 2.532561 0.000000 2.759435 8.228481 8.602647 8.381163 2.349548 3.945153 4.419436 4.324826 5.285547 2.384743 3.724499 5.830733 3.733760 2.410862 6.333045 4.528510 4.409732 4.660687 0.000000 4.043446 6.837059 7.256678 7.012409 3.443991 4.219773 3.373878 3.310250 5.812876 2.918248 2.438422 4.504539 4.708018 1.385022 4.960833 3.269950 5.512764 5.650954 1.397010 0.000000 6.733002 4.661678 4.617516 4.111912 6.244562 6.190354 3.589277 1.224312 8.203336 5.917694 1.406282 2.830682 7.422541 2.440655 2.425097 2.487763 8.505061 8.047667 4.482948 3.235892 0.000000 8.142678 3.434560 3.370889 2.669743 7.558509 7.210027 4.034098 2.364969 9.184819 7.019813 2.396864 2.394978 8.659372 3.726367 1.348436 2.815483 9.741927 9.318412 5.819224 4.495503 1.444341 0.000000 5.494483 10.345139 11.357915 10.472630 2.461076 1.331778 7.887798 6.813957 1.210834 2.753072 7.014474 8.816398 1.537953 6.167520 8.990466 7.823765 2.535266 2.485031 4.253731 4.837524 7.247276 8.320768 0.000000 4.006799 7.245945 6.931805 7.157272 4.970100 6.323198 3.328631 3.403618 7.984924 5.039037 2.454057 4.495246 6.420334 1.389405 5.016472 3.253607 7.140127 7.072516 2.801432 2.414407 3.313205 4.586660 6.913209 0.000000 3.194996 8.975282 9.631527 9.219835 1.335196 2.898258 5.481840 5.298423 3.856672 1.213017 4.884061 6.842803 2.420300 3.740703 7.299160 5.619104 3.061907 3.624756 1.494773 2.450911 5.521986 6.776718 2.890647 4.292519 0.000000 1.759200 8.988856 9.057263 9.033508 2.984236 5.074846 4.814915 4.780745 6.346011 3.572500 4.209468 6.367224 4.424123 2.765438 6.921981 5.012837 4.946592 5.094429 1.399515 2.406278 5.005841 6.400142 5.279834 2.407185 2.572373 0.000000 9.015453 2.871970 3.053563 4.261191 8.970094 9.040954 2.684995 5.530561 10.480883 7.671213 3.700300 1.479120 10.083380 4.845441 2.527258 2.426978 10.712794 11.149701 6.844184 5.586674 4.308058 3.769553 9.810550 5.562019 7.796415 7.360011 0.000000 2.703894 8.561966 8.318691 8.500290 4.300418 6.162542 4.357969 4.406324 7.625093 4.752472 3.724519 5.807614 5.761121 2.400858 6.368295 4.497814 6.338425 6.332423 2.428520 2.786141 4.539563 5.888566 6.535097 1.390437 3.834591 1.392235 6.803094 0.000000 10.199841 1.350826 1.353316 1.340971 9.670948 9.177684 4.772518 4.836699 10.951351 8.729884 4.233822 2.489516 10.713559 5.677260 1.520683 3.783288 11.673514 11.526968 7.821535 6.437275 3.816539 2.472279 10.236918 6.510362 8.721585 8.441624 2.934659 7.873808 0.000000 6.968259 8.846409 10.055556 8.848761 4.036326 1.446596 7.567419 5.896804 2.716973 3.755610 6.399455 7.887636 3.735757 6.019731 7.776027 7.206304 4.875608 4.358251 4.936492 4.851622 6.287230 7.062926 2.380295 7.079517 4.017328 6.189731 8.932283 7.156016 8.812780 0.000000 7.246190 7.650418 8.804610 7.468159 4.627032 2.401388 6.930217 4.764972 4.166853 4.322644 5.504037 6.879356 4.741754 5.397039 6.579357 6.363024 6.001827 5.286047 4.922943 4.468372 5.153272 5.789033 3.630515 6.544434 4.428260 6.163950 8.009086 6.880751 7.542746 1.494352 0.000000 6.574323 7.121964 7.995331 6.736984 4.340320 2.783147 6.178998 3.486786 4.908228 4.305507 4.477989 6.076495 4.834063 4.374193 5.726111 5.509047 6.183166 5.297959 4.224971 3.644814 4.011760 4.792469 4.091302 5.456293 4.110656 5.340480 7.339242 5.878292 6.806125 2.523469 1.330726 0.000000 4.542653 11.339410 12.240427 11.810029 2.769624 3.864837 7.836055 8.123065 2.945639 2.555209 7.649510 9.381554 2.173587 6.538840 9.933133 8.186783 1.089453 3.485537 4.245104 5.245365 8.334738 9.510324 2.778016 6.990718 2.877550 4.909037 10.132526 6.280817 11.283910 4.909209 6.003092 6.230835 0.000000 5.411807 12.638778 13.549024 12.923944 3.391809 4.081684 9.388186 9.014889 2.724330 3.979180 8.918521 10.785278 2.149472 7.797305 11.193282 9.615940 1.090768 2.760824 5.456806 6.505169 9.416819 10.619050 2.799271 8.201489 4.065392 6.020232 11.646330 7.410302 12.534225 5.143284 6.425114 6.775910 1.771540 0.000000 3.784885 12.314943 12.974518 12.558933 2.648366 4.473215 8.564383 8.386607 3.919770 3.661489 8.161707 10.150430 2.141138 6.884155 10.653186 8.873141 1.091721 2.763977 4.473524 5.734877 8.781753 10.090074 3.470620 7.033262 3.362200 4.695070 11.021512 6.058765 12.083437 5.778721 6.793973 6.806789 1.779517 1.774150 0.000000 5.695265 12.652147 13.413029 12.506004 3.330003 3.465344 9.897615 8.270272 3.133023 4.882857 8.832800 10.920886 2.157024 7.775030 11.038734 9.828848 2.799640 1.091977 5.660522 6.608523 8.971830 10.193049 2.719668 8.138203 4.504603 6.153277 12.028298 7.412314 12.359280 4.594829 5.699410 5.921828 3.788677 2.582835 3.157221 0.000000 4.965203 11.405311 12.003704 11.068736 2.580230 2.767598 8.806957 6.663130 3.654242 4.470185 7.469740 9.647317 2.167744 6.460974 9.656721 8.592629 3.477796 1.091343 4.619223 5.436054 7.469370 8.711879 2.718671 6.801771 3.788898 5.088017 10.862024 6.194880 10.984674 4.014485 4.721602 4.617989 4.317737 3.773269 3.743407 1.779001 0.000000 4.179993 12.421408 12.927105 12.231666 2.605865 3.987680 9.183882 7.681563 4.227060 4.659227 8.151483 10.377496 2.152161 6.933286 10.583983 9.179939 2.742654 1.091929 4.773387 5.921762 8.398737 9.739864 3.439555 7.025031 3.922224 4.905410 11.501007 6.110710 11.998326 5.368951 6.202591 6.056862 3.753751 3.059509 2.523494 1.776810 1.778860 0.000000 4.905875 6.369971 7.097583 6.659515 3.672944 3.764364 3.550334 3.440631 5.342602 2.693718 2.653031 4.385620 4.700549 2.145835 4.750953 3.340452 5.550838 5.742243 2.148154 1.082638 3.270779 4.329743 4.484513 3.394690 2.613720 3.388676 5.433112 3.868775 6.131842 4.121187 3.676323 3.033514 5.205773 6.453820 5.969047 6.596334 5.507027 6.196696 0.000000 8.857729 3.707280 3.595946 2.319096 8.106542 7.530780 5.112040 2.638033 9.582756 7.716251 3.372570 3.378346 9.139820 4.594375 2.126635 3.893686 10.321076 9.676999 6.559532 5.285067 2.165089 1.078415 8.726336 5.406270 7.442705 7.149599 4.652516 6.660884 2.687203 7.277347 5.895482 4.910893 10.162306 11.150312 10.701306 10.511571 8.975810 10.139047 5.069357 0.000000 4.854851 7.122813 6.490983 6.924931 6.026468 7.319290 3.466751 3.600316 9.043068 6.100430 2.675086 4.363026 7.480834 2.149057 4.849574 3.306086 8.209659 8.071265 3.884559 3.393746 3.404411 4.494207 7.965182 1.083170 5.374996 3.391769 5.381397 2.151109 6.263304 8.012422 7.356991 6.204301 8.064081 9.272498 8.068256 9.144791 7.750164 7.988983 4.285960 5.290397 0.000000 8.710313 3.934352 3.775774 5.199173 9.009247 9.382274 2.384548 5.927084 10.756949 7.738435 3.894390 2.091449 10.183928 4.825312 3.322438 2.542202 10.709468 11.271447 6.781685 5.645565 4.740411 4.443812 10.057924 5.323790 7.817762 7.133736 1.086602 6.489977 3.878755 9.420632 8.596932 7.881904 10.106971 11.682671 10.925811 12.185808 11.050970 11.531842 5.661919 5.395367 5.071111 0.000000 9.976602 2.468997 2.287900 3.860404 9.936293 9.911198 3.707148 6.042630 11.416921 8.693267 4.463777 2.117564 11.054069 5.711937 2.685299 3.317884 11.736174 12.075493 7.817474 6.530775 4.831383 4.017399 10.743822 6.368083 8.794976 8.300980 1.083499 7.662364 2.535982 9.730859 8.712802 8.025951 11.176953 12.663776 12.052245 12.954582 11.732698 12.438466 6.369230 4.731957 6.063344 1.760853 0.000000 9.210743 2.899257 3.751655 4.651556 8.920002 8.823022 2.945973 5.976864 10.098193 7.399751 4.126498 2.117479 9.922643 5.181765 3.076967 2.862821 10.485827 11.077485 6.917707 5.674145 4.776318 4.271235 9.536454 6.060844 7.692319 7.590708 1.090729 7.218286 3.387732 8.613130 7.769777 7.268894 9.832861 11.369513 10.874284 11.895749 10.844587 11.496729 5.350581 5.128349 6.050377 1.776990 1.782649 0.000000 2.820461 9.372267 8.937024 9.248235 5.026529 7.074946 5.105022 5.197625 8.472469 5.672645 4.600520 6.567235 6.454969 3.384853 7.140593 5.301039 6.936111 6.893449 3.406428 3.868234 5.368413 6.676787 7.376338 2.149427 4.716359 2.148440 7.500997 1.082266 8.615942 8.137047 7.890907 6.864253 6.941134 7.996169 6.505361 7.973147 6.789340 6.516559 4.950862 7.421756 2.482282 7.085151 8.312350 7.996228 0.000000 7.251354 8.743242 10.113218 9.005561 4.379079 2.077815 7.444255 6.426454 2.556651 3.541540 6.580939 7.859578 4.014187 6.243119 7.870156 7.199316 4.877020 4.909149 5.140416 5.015636 6.629793 7.328398 2.570319 7.373860 4.125211 6.471128 8.758916 7.473159 8.863855 1.094389 2.141607 3.222649 4.691367 5.110904 5.859855 5.090934 4.770023 5.902357 4.175183 7.633293 8.325428 9.239839 9.587555 8.318478 8.484172 0.000000 7.725204 9.695087 10.931611 9.594431 4.706756 2.076892 8.648952 6.701557 2.826386 4.688943 7.403889 8.888283 4.147620 7.031528 8.690702 8.251432 5.270967 4.483215 5.892223 5.885814 7.185746 7.918700 2.752814 8.047237 4.909151 7.079933 9.950369 8.072711 9.664329 1.094967 2.148587 3.244193 5.441375 5.335872 6.198456 4.488522 4.100626 5.554313 5.194303 8.028664 8.971102 10.472658 10.715507 9.625177 9.017112 1.767382 0.000000 8.295682 7.409026 8.733886 7.238874 5.690267 3.372211 7.381688 5.262910 4.842398 5.189782 6.004882 7.064046 5.735882 6.118852 6.647269 6.746546 6.934763 6.278810 5.885307 5.286929 5.544280 5.925366 4.506188 7.339292 5.422250 7.151123 8.123569 7.798270 7.419013 2.167323 1.088020 2.101745 6.877627 7.287790 7.780156 6.600715 5.713413 7.230972 4.400772 5.918388 8.086214 8.818796 8.743122 7.814463 8.824699 2.525972 2.523080 0.000000 7.192194 6.379112 7.174885 5.786034 5.253850 3.867347 6.038998 2.898306 5.975645 5.159031 4.161503 5.558936 5.868663 4.373623 5.002032 5.193769 7.214015 6.290116 4.785451 3.961792 3.406982 3.981300 5.173274 5.470811 4.937717 5.808064 6.872034 6.111037 5.981093 3.499868 2.104067 1.084231 7.233029 7.841451 7.793715 6.943101 5.549316 6.993784 3.385027 3.950260 6.061951 7.499518 7.447465 6.879824 7.076641 4.120934 4.142765 2.436686 0.000000 5.552769 7.607728 8.280407 7.224668 3.444384 2.478715 5.951045 3.283152 4.708039 3.782168 4.235945 6.159052 4.127471 3.813327 5.952087 5.382442 5.507278 4.545827 3.365086 3.018433 3.939102 4.991516 3.701611 4.735617 3.328118 4.384225 7.456406 4.983937 7.186633 2.810553 2.116833 1.083598 5.633026 6.189987 6.009929 5.302992 3.871793 5.190803 2.680408 5.229947 5.554347 7.864202 8.209778 7.468562 5.936412 3.553452 3.578100 3.079644 1.847844 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4055,-3.3726,-.4252;5.9519,1.6426,1.1282;6.8165,.0906,-.1351;5.9924,1.8846,-1.0241;-3.7724,-.3272,-.197;-3.2782,2.2747,-.1995;2.4198,-1.8599,1.742;1.5941,.1695,-2.2742;-4.9291,2.6943,1.2767;-2.699,.1504,1.7301;2.0068,-.8639,-.2718;4.0733,-.5583,.8499;-4.8965,.5637,.1165;.6961,-1.47,-.2995;4.4469,.3166,-.1479;2.8067,-1.1412,.8364;-5.7515,-.0392,1.2225;-5.657,.6814,-1.2035;-1.6666,-1.3091,.1518;-.3811,-.7657,.2122;2.3593,-.0156,-1.3366;3.661,.5967,-1.2072;-4.3691,1.9578,.4957;.5268,-2.7331,-.8529;-2.7663,-.4412,.6733;-1.8323,-2.5858,-.3971;4.8979,-.8694,2.0378;-.7425,-3.2996,-.8882;5.8075,.9878,-.0445;-2.6287,3.5324,.0987;-1.2702,3.5511,-.5234;-.7068,2.569,-1.2226;-5.2047,-.1014,2.1628;-6.6394,.576,1.3745;-6.0655,-1.0401,.92;-6.5025,1.3617,-1.0821;-5.0031,1.0602,-1.9909;-6.0331,-.302,-1.493;-.2376,.2194,.6379;3.97,1.2785,-1.9836;1.3783,-3.2744,-1.2468;4.7378,-1.9119,2.2992;5.9493,-.7283,1.8173;4.6014,-.2363,2.8751;-.885,-4.2925,-1.2946;-2.5583,3.6468,1.1848;-3.2501,4.3497,-.2818;-.7313,4.4799,-.3477;.2929,2.6774,-1.6282;-1.2171,1.6333,-1.4179; 0.2274433 0.0661485 0.0570103 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= 820 RedAO= T EigKep= 1.41D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.25D-07 NBFU= 816 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= 829 828 828 828 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15220851450 -2094.15220851 1 2.087003582851e+03 -1.204067483896e+04 4.300775055452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15538 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 710000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 8.47D-14 1.00D-09 XBig12= 3.01D+02 7.25D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 8.47D-14 1.00D-09 XBig12= 6.20D+01 1.22D+00. 150 vectors produced by pass 2 Test12= 8.47D-14 1.00D-09 XBig12= 5.65D-01 6.60D-02. 150 vectors produced by pass 3 Test12= 8.47D-14 1.00D-09 XBig12= 3.58D-03 4.00D-03. 150 vectors produced by pass 4 Test12= 8.47D-14 1.00D-09 XBig12= 1.09D-05 2.24D-04. 138 vectors produced by pass 5 Test12= 8.47D-14 1.00D-09 XBig12= 2.15D-08 8.64D-06. 70 vectors produced by pass 6 Test12= 8.47D-14 1.00D-09 XBig12= 4.05D-11 4.01D-07. 3 vectors produced by pass 7 Test12= 8.47D-14 1.00D-09 XBig12= 5.80D-14 2.00D-08. 1 vectors produced by pass 8 Test12= 8.47D-14 1.00D-09 XBig12= 9.10D-17 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 962 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.719 13.593 355.418 3.533 8.464 332.636 457.737 8.638 395.099 8.256 16.831 398.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83655.600S 2023-03-28T04:57:56.000 -101.56600 -24.74121 -24.73891 -24.73870 -19.18536 -19.18112 -19.13321 -19.12892 -19.12466 -19.12241 -14.40715 -14.39617 -10.46444 -10.34225 -10.32851 -10.31943 -10.31154 -10.28383 -10.26608 -10.26135 -10.24004 -10.23582 -10.21973 -10.21546 -10.20795 -10.20525 -10.20290 -10.20132 -10.18157 -10.16992 -10.16441 -10.16340 -9.48076 -7.24542 -7.23564 -7.23506 -1.34870 -1.26049 -1.25752 -1.13775 -1.11919 -1.10452 -1.07091 -1.04408 -1.03993 -1.00540 -0.97216 -0.91244 -0.85790 -0.84297 -0.83221 -0.80126 -0.79006 -0.78072 -0.74681 -0.73659 -0.71844 -0.70346 -0.69556 -0.68276 -0.66961 -0.64337 -0.63723 -0.63106 -0.62633 -0.62366 -0.61068 -0.58615 -0.57476 -0.56758 -0.54837 -0.52738 -0.52203 -0.51355 -0.50972 -0.50706 -0.50341 -0.50079 -0.49845 -0.49246 -0.48357 -0.48146 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2.25211 2.26569 2.28640 2.29926 2.30914 2.32377 2.32722 2.33919 2.35509 2.36087 2.38022 2.38537 2.40510 2.42743 2.44094 2.45588 2.46329 2.46793 2.47810 2.48169 2.49120 2.49795 2.50525 2.52372 2.53222 2.54297 2.54591 2.55355 2.55759 2.56917 2.57474 2.58006 2.58996 2.60815 2.61633 2.61985 2.62542 2.64473 2.64662 2.65746 2.66189 2.66804 2.67660 2.68521 2.68813 2.70266 2.70888 2.71671 2.72628 2.74172 2.74821 2.76139 2.76301 2.76429 2.77181 2.77850 2.78360 2.78582 2.79795 2.80796 2.82684 2.83033 2.83799 2.84328 2.84953 2.85660 2.87681 2.88014 2.88392 2.89071 2.89145 2.90643 2.91731 2.91875 2.92807 2.93580 2.93715 2.95420 2.96455 2.98120 2.98830 2.99547 2.99927 3.01021 3.01530 3.02157 3.02833 3.03539 3.04056 3.06179 3.07098 3.09458 3.09836 3.13548 3.14299 3.16500 3.17790 3.20017 3.21277 3.22782 3.23920 3.24822 3.25247 3.27110 3.28236 3.30674 3.32211 3.34172 3.35248 3.35446 3.37399 3.39135 3.39824 3.43644 3.46453 3.48876 3.49287 3.51546 3.54182 3.54892 3.57601 3.59226 3.59772 3.61737 3.62194 3.62653 3.67946 3.68883 3.70704 3.72314 3.72737 3.72853 3.74621 3.75546 3.75989 3.76561 3.77951 3.79536 3.80301 3.80629 3.81783 3.83273 3.84027 3.85397 3.86823 3.87872 3.88793 3.89916 3.92057 3.95188 3.96000 3.97674 3.99136 4.01558 4.05612 4.06708 4.08728 4.08796 4.11085 4.13924 4.15485 4.16118 4.18779 4.19191 4.22577 4.23666 4.29896 4.32305 4.36945 4.65217 4.72803 4.84208 4.88846 4.91270 4.94103 5.00869 5.07746 5.08534 5.10407 5.13056 5.14436 5.17674 5.18545 5.22484 5.27245 5.28494 5.35793 5.38141 5.40611 5.62594 5.68532 5.80090 5.83952 5.88542 5.92061 6.29388 6.33636 6.34334 6.37304 6.39148 6.42118 6.46966 6.70691 6.75299 9.81475 23.49796 23.56421 23.71699 23.75290 23.78205 23.85175 23.85554 23.88216 23.89288 23.90893 23.92277 23.95666 23.96126 23.97391 23.99250 24.03501 24.08203 24.15690 24.16774 24.28132 25.89289 26.29255 26.71123 35.56868 35.58718 49.91809 49.93754 50.01338 50.03013 50.03369 50.04813 66.72708 66.74838 66.81931 215.81460 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 50 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.478857 -0.076508 -0.064438 -0.140963 0.272099 -0.046469 -0.316062 -0.290427 -0.327487 -0.206352 0.588707 -0.104957 -0.005720 -1.395389 0.111559 -0.025532 -0.404119 -0.402437 0.511270 -0.124424 -0.160701 -0.232807 -0.124127 0.341058 -0.811012 0.021973 -0.200714 -0.105982 0.529325 -0.155357 -0.098538 -0.441996 0.198977 0.180242 0.182885 0.188122 0.189967 0.187555 0.183437 0.196552 0.173906 0.198742 0.187938 0.220100 0.186978 0.204469 0.209818 0.170573 0.168755 0.178654 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C 0.478857 -0.076508 -0.064438 -0.140963 0.272099 -0.046469 -0.316062 -0.290427 -0.327487 -0.206352 0.588707 -0.104957 -0.005720 -1.395389 0.111559 -0.025532 0.157986 0.163207 0.511270 0.059012 -0.160701 -0.036255 -0.124127 0.514963 -0.811012 0.021973 0.406066 0.080996 0.529325 0.258930 0.072035 -0.094587 -0.00000 1.99983920e+00 -2.20586538e-01 -6.95127873e-01 4.39718547e+02 1.35929102e+01 3.55418061e+02 3.53329040e+00 8.46369531e+00 3.32635977e+02 -5.5031 -0.0013 0.0007 0.0010 5.2673 7.4281 11.6286 17.0284 26.0181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5395 16.0991 25.7785 40.4382 43.0761 52.8624 54.8021 63.8865 75.3785 81.8418 87.3281 110.8946 113.0601 127.3042 130.1634 146.4320 151.5374 159.7243 170.0233 189.0931 196.7031 204.1600 222.1308 236.2011 250.5784 257.1867 269.8150 285.7982 297.0580 308.3560 318.0739 328.7978 340.5590 355.2108 356.6893 360.6934 413.5673 418.3164 424.9830 442.1619 465.6323 481.2049 507.7685 517.4340 525.1151 528.0856 536.6794 570.7761 581.1701 604.7940 611.3025 654.0713 678.2873 690.7802 711.6505 717.8087 725.4625 731.5827 758.4623 769.6794 772.2809 793.6628 823.9503 840.3095 856.7991 857.5196 884.4671 896.0813 929.6847 932.6218 949.6477 959.8227 960.3065 974.0429 982.0880 998.5762 1013.7718 1037.1802 1037.7138 1053.2901 1061.8623 1078.9870 1088.6913 1108.6839 1127.3160 1141.5622 1143.7673 1154.4706 1173.8589 1191.2719 1194.5543 1216.5986 1229.7347 1251.5366 1256.7525 1272.4020 1280.0526 1290.1053 1302.6568 1309.5285 1316.5973 1328.6907 1388.9289 1403.9921 1412.0555 1420.2457 1431.4560 1444.8714 1449.7503 1469.8001 1474.0575 1476.3541 1477.6274 1484.1398 1499.7004 1500.3524 1503.7356 1512.6848 1612.8111 1639.9998 1657.5358 1677.4049 1700.5525 1725.0851 1728.8352 1745.9608 3036.8051 3043.6526 3054.9791 3074.5384 3076.6793 3120.0724 3125.2855 3128.4229 3137.4668 3141.5188 3148.4016 3158.4323 3196.8711 3206.5282 3208.9583 3211.6662 3230.4082 3253.8199 6.9088 5.5133 8.4886 7.7170 6.2321 5.6320 5.9471 3.8375 4.5364 4.0447 3.2053 3.6374 3.9314 5.6091 6.8423 7.1448 3.5285 3.6188 5.0838 2.6001 3.6013 8.0240 1.1789 4.5887 2.1948 3.9625 2.4455 2.6946 4.5017 10.9788 7.0667 6.9253 3.4436 6.9470 5.1260 7.2252 5.5764 3.9072 4.1458 5.2377 5.2227 7.5309 6.5486 4.1165 10.5273 10.3121 14.5445 1.2385 4.6610 3.5982 5.2002 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Gaussian 16 28-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.67200959999974 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octa #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 butafenacil CONF7 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 50 35 19 19 19 16 16 16 16 16 16 14 14 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 1 1 1 0 0 0 0 0 0 2 2 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 852 A 820 A 820 1313 852 122 122 3558.8019081431 50 50 50 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 -0.0639708455 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.729680 0.000000 10.796658 2.179963 0.000000 10.785082 2.166270 2.165192 0.000000 3.075899 10.009955 10.597408 10.046349 0.000000 5.653185 9.346532 10.328540 9.315437 2.648373 0.000000 6.396863 5.011940 5.163226 5.868246 6.667348 7.302883 0.000000 6.400089 5.721594 5.644078 4.883599 5.775939 5.698772 4.574958 0.000000 6.482691 10.932752 12.113355 11.190618 3.555171 2.254047 8.658222 7.844521 0.000000 4.189934 8.799304 9.696839 9.280887 2.256963 2.927673 5.499480 5.870752 3.413285 0.000000 5.967451 4.879129 4.905405 4.899516 5.804624 6.147151 2.284309 2.290810 7.947707 5.213567 0.000000 8.091867 2.906961 2.986105 3.628063 7.918624 7.948025 2.285589 4.054110 9.581463 6.865922 2.371024 0.000000 4.243960 10.948746 11.725281 11.027887 1.468167 2.376093 7.876875 6.928120 2.426209 2.757407 7.060073 9.069356 0.000000 4.523194 6.272909 6.318350 6.311008 4.613546 5.461492 2.700230 2.719068 7.174230 4.274593 1.444298 3.682036 5.965455 0.000000 8.680237 2.377358 2.380461 2.369661 8.244634 7.969558 3.523867 3.561037 9.777136 7.390421 2.713412 1.378596 9.350361 4.157237 0.000000 6.720273 4.210340 4.305813 4.771382 6.709367 7.054604 1.219147 3.586649 8.645690 5.725368 1.394549 1.394351 7.922378 2.419271 2.405024 0.000000 4.396605 11.824057 12.641872 12.110728 2.452501 3.673348 8.387877 8.138143 2.855108 3.100230 7.943890 9.845568 1.522490 6.777646 10.296229 8.637530 0.000000 4.702072 11.879700 12.533133 11.712769 2.362580 3.034002 8.964909 7.347576 3.276181 4.199698 7.873372 10.021530 1.527964 6.768140 10.165397 8.894770 2.532561 0.000000 2.759435 8.228481 8.602647 8.381163 2.349548 3.945153 4.419436 4.324826 5.285547 2.384743 3.724499 5.830733 3.733760 2.410862 6.333045 4.528510 4.409732 4.660687 0.000000 4.043446 6.837059 7.256678 7.012409 3.443991 4.219773 3.373878 3.310250 5.812876 2.918248 2.438422 4.504539 4.708018 1.385022 4.960833 3.269950 5.512764 5.650954 1.397010 0.000000 6.733002 4.661678 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5.173274 5.470811 4.937717 5.808064 6.872034 6.111037 5.981093 3.499868 2.104067 1.084231 7.233029 7.841451 7.793715 6.943101 5.549316 6.993784 3.385027 3.950260 6.061951 7.499518 7.447465 6.879824 7.076641 4.120934 4.142765 2.436686 0.000000 5.552769 7.607728 8.280407 7.224668 3.444384 2.478715 5.951045 3.283152 4.708039 3.782168 4.235945 6.159052 4.127471 3.813327 5.952087 5.382442 5.507278 4.545827 3.365086 3.018433 3.939102 4.991516 3.701611 4.735617 3.328118 4.384225 7.456406 4.983937 7.186633 2.810553 2.116833 1.083598 5.633026 6.189987 6.009929 5.302992 3.871793 5.190803 2.680408 5.229947 5.554347 7.864202 8.209778 7.468562 5.936412 3.553452 3.578100 3.079644 1.847844 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4055,-3.3726,-.4252;5.9519,1.6426,1.1282;6.8165,.0906,-.1351;5.9924,1.8846,-1.0241;-3.7724,-.3272,-.197;-3.2782,2.2747,-.1995;2.4198,-1.8599,1.742;1.5941,.1695,-2.2742;-4.9291,2.6943,1.2767;-2.699,.1504,1.7301;2.0068,-.8639,-.2718;4.0733,-.5583,.8499;-4.8965,.5637,.1165;.6961,-1.47,-.2995;4.4469,.3166,-.1479;2.8067,-1.1412,.8364;-5.7515,-.0392,1.2225;-5.657,.6814,-1.2035;-1.6666,-1.3091,.1518;-.3811,-.7657,.2122;2.3593,-.0156,-1.3366;3.661,.5967,-1.2072;-4.3691,1.9578,.4957;.5268,-2.7331,-.8529;-2.7663,-.4412,.6733;-1.8323,-2.5858,-.3971;4.8979,-.8694,2.0378;-.7425,-3.2996,-.8882;5.8075,.9878,-.0445;-2.6287,3.5324,.0987;-1.2702,3.5511,-.5234;-.7068,2.569,-1.2226;-5.2047,-.1014,2.1628;-6.6394,.576,1.3745;-6.0655,-1.0401,.92;-6.5025,1.3617,-1.0821;-5.0031,1.0602,-1.9909;-6.0331,-.302,-1.493;-.2376,.2194,.6379;3.97,1.2785,-1.9836;1.3783,-3.2744,-1.2468;4.7378,-1.9119,2.2992;5.9493,-.7283,1.8173;4.6014,-.2363,2.8751;-.885,-4.2925,-1.2946;-2.5583,3.6468,1.1848;-3.2501,4.3497,-.2818;-.7313,4.4799,-.3477;.2929,2.6774,-1.6282;-1.2171,1.6333,-1.4179; 0.2274433 0.0661485 0.0570103 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= 820 RedAO= T EigKep= 1.41D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.25D-07 NBFU= 816 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= 829 828 828 828 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15220851445 -2094.15220851 1 2.087003582849e+03 -1.204067484097e+04 4.300775057465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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. PT576.900S 2023-03-28T04:59:11.000 -101.56600 -24.74121 -24.73891 -24.73870 -19.18536 -19.18112 -19.13321 -19.12892 -19.12466 -19.12241 -14.40714 -14.39617 -10.46444 -10.34225 -10.32851 -10.31943 -10.31154 -10.28383 -10.26608 -10.26135 -10.24004 -10.23582 -10.21973 -10.21546 -10.20795 -10.20525 -10.20290 -10.20132 -10.18157 -10.16992 -10.16441 -10.16340 -9.48076 -7.24542 -7.23564 -7.23506 -1.34870 -1.26049 -1.25752 -1.13775 -1.11919 -1.10452 -1.07091 -1.04408 -1.03993 -1.00540 -0.97216 -0.91244 -0.85790 -0.84297 -0.83221 -0.80126 -0.79006 -0.78072 -0.74681 -0.73659 -0.71844 -0.70346 -0.69556 -0.68276 -0.66961 -0.64337 -0.63723 -0.63106 -0.62633 -0.62366 -0.61068 -0.58615 -0.57476 -0.56758 -0.54837 -0.52738 -0.52203 -0.51355 -0.50972 -0.50706 -0.50341 -0.50079 -0.49845 -0.49246 -0.48357 -0.48146 -0.47639 -0.46877 -0.46595 -0.46177 -0.46005 -0.45551 -0.45341 -0.45055 -0.44624 -0.44180 -0.43915 -0.43524 -0.43250 -0.41698 -0.41555 -0.41366 -0.41064 -0.40568 -0.39725 -0.39392 -0.39158 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0.25142 0.25448 0.25752 0.25823 0.26109 0.26350 0.27051 0.27215 0.27448 0.27900 0.27996 0.28348 0.28581 0.28754 0.28870 0.29256 0.29460 0.29504 0.29917 0.30161 0.30798 0.30931 0.31082 0.31141 0.31473 0.31722 0.31961 0.32032 0.32718 0.32773 0.33324 0.33475 0.33628 0.34097 0.34315 0.34659 0.34813 0.35117 0.35564 0.35811 0.35947 0.36172 0.36394 0.36824 0.36841 0.37546 0.37753 0.38112 0.38414 0.38636 0.39084 0.39643 0.39885 0.40206 0.40595 0.40902 0.41110 0.41433 0.42004 0.42144 0.42405 0.43158 0.43313 0.43853 0.44253 0.44341 0.44806 0.45289 0.45773 0.45953 0.46208 0.46517 0.47494 0.48183 0.48318 0.48743 0.48969 0.49502 0.50045 0.50557 0.51267 0.51601 0.51984 0.52405 0.52949 0.53384 0.53577 0.53852 0.54802 0.55024 0.55481 0.55982 0.56324 0.56973 0.57627 0.57869 0.58044 0.58275 0.58783 0.59185 0.59437 0.60550 0.61321 0.61669 0.62338 0.62785 0.63410 0.63946 0.64186 0.64887 0.65019 0.65745 0.65998 0.66416 0.66940 0.67266 0.67540 0.68155 0.68240 0.68958 0.69387 0.69709 0.70028 0.70417 0.70727 0.71180 0.71532 0.71735 0.72072 0.72775 0.73229 0.73547 0.74083 0.74342 0.74570 0.74913 0.75429 0.76021 0.76429 0.76833 0.77242 0.77541 0.78147 0.78446 0.79506 0.79853 0.80491 0.80736 0.80942 0.82345 0.83071 0.83498 0.84891 0.85955 0.86083 0.86625 0.86883 0.87755 0.88691 0.89192 0.89646 0.90111 0.91340 0.91533 0.91966 0.92895 0.93460 0.93571 0.94137 0.94752 0.95074 0.95405 0.95743 0.96542 0.97821 0.98355 0.99513 1.00096 1.00756 1.01077 1.02336 1.03536 1.04012 1.05082 1.05280 1.06568 1.07519 1.08326 1.08623 1.10018 1.10243 1.11427 1.11788 1.12277 1.13319 1.13940 1.14124 1.15548 1.15803 1.16154 1.16333 1.17212 1.17744 1.18605 1.19547 1.21160 1.21217 1.21335 1.22469 1.23527 1.23917 1.24642 1.25824 1.25956 1.26465 1.27563 1.27885 1.28462 1.29083 1.29799 1.31681 1.31694 1.32874 1.33300 1.34118 1.34360 1.35685 1.36487 1.36919 1.38283 1.39159 1.39216 1.40465 1.40746 1.41715 1.41825 1.42836 1.43576 1.44180 1.44664 1.45170 1.45397 1.46308 1.47220 1.47506 1.47885 1.48892 1.49104 1.49525 1.49833 1.50388 1.50607 1.51451 1.51766 1.51910 1.52362 1.52818 1.53165 1.54330 1.55226 1.55544 1.55911 1.56480 1.57385 1.57915 1.58575 1.58670 1.59026 1.59851 1.60056 1.60211 1.60793 1.61718 1.62289 1.62891 1.63505 1.64295 1.64869 1.65386 1.66591 1.66930 1.67518 1.68025 1.68667 1.69412 1.69992 1.70934 1.71863 1.72264 1.72760 1.73189 1.73783 1.74463 1.74900 1.76483 1.77075 1.78763 1.79285 1.80139 1.80511 1.80941 1.81729 1.82521 1.83286 1.84106 1.84428 1.85749 1.86091 1.87018 1.88125 1.88930 1.89310 1.90367 1.91478 1.92072 1.93414 1.93516 1.93908 1.94317 1.94491 1.95470 1.95820 1.97397 1.98528 1.98656 1.99950 2.00386 2.01576 2.01918 2.02167 2.03332 2.04666 2.06064 2.06827 2.07450 2.08018 2.09874 2.10247 2.11224 2.11676 2.13431 2.13733 2.14911 2.15107 2.15749 2.16336 2.17425 2.19361 2.20402 2.21411 2.22743 2.23379 2.25211 2.26569 2.28640 2.29926 2.30914 2.32377 2.32722 2.33919 2.35509 2.36087 2.38022 2.38537 2.40510 2.42743 2.44094 2.45588 2.46329 2.46793 2.47810 2.48169 2.49120 2.49795 2.50525 2.52372 2.53222 2.54297 2.54591 2.55355 2.55759 2.56917 2.57474 2.58006 2.58996 2.60815 2.61633 2.61985 2.62542 2.64473 2.64662 2.65746 2.66189 2.66804 2.67660 2.68521 2.68813 2.70266 2.70888 2.71671 2.72628 2.74172 2.74821 2.76139 2.76301 2.76429 2.77181 2.77850 2.78360 2.78582 2.79795 2.80796 2.82684 2.83033 2.83799 2.84328 2.84953 2.85660 2.87681 2.88014 2.88392 2.89071 2.89145 2.90643 2.91731 2.91875 2.92807 2.93580 2.93715 2.95420 2.96455 2.98120 2.98830 2.99547 2.99927 3.01021 3.01530 3.02157 3.02833 3.03539 3.04056 3.06179 3.07098 3.09458 3.09836 3.13548 3.14299 3.16500 3.17790 3.20017 3.21277 3.22782 3.23920 3.24822 3.25247 3.27110 3.28236 3.30674 3.32211 3.34172 3.35248 3.35446 3.37399 3.39135 3.39824 3.43644 3.46453 3.48876 3.49287 3.51546 3.54182 3.54892 3.57601 3.59226 3.59772 3.61737 3.62194 3.62653 3.67946 3.68883 3.70704 3.72314 3.72737 3.72853 3.74621 3.75546 3.75989 3.76561 3.77951 3.79536 3.80301 3.80629 3.81783 3.83273 3.84027 3.85397 3.86823 3.87872 3.88793 3.89916 3.92057 3.95188 3.96000 3.97674 3.99136 4.01558 4.05612 4.06708 4.08728 4.08796 4.11085 4.13924 4.15485 4.16118 4.18779 4.19191 4.22577 4.23666 4.29896 4.32305 4.36945 4.65217 4.72803 4.84208 4.88846 4.91270 4.94103 5.00869 5.07746 5.08534 5.10407 5.13056 5.14436 5.17674 5.18545 5.22484 5.27245 5.28494 5.35793 5.38142 5.40611 5.62594 5.68532 5.80090 5.83952 5.88542 5.92061 6.29388 6.33636 6.34334 6.37304 6.39148 6.42118 6.46966 6.70691 6.75299 9.81475 23.49796 23.56421 23.71699 23.75290 23.78205 23.85175 23.85554 23.88216 23.89288 23.90893 23.92277 23.95666 23.96126 23.97391 23.99250 24.03501 24.08203 24.15690 24.16774 24.28132 25.89289 26.29255 26.71123 35.56868 35.58718 49.91809 49.93754 50.01338 50.03013 50.03369 50.04813 66.72708 66.74838 66.81931 215.81460 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 50 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.478857 -0.076508 -0.064438 -0.140963 0.272100 -0.046470 -0.316063 -0.290427 -0.327486 -0.206353 0.588707 -0.104957 -0.005720 -1.395389 0.111559 -0.025531 -0.404119 -0.402437 0.511270 -0.124424 -0.160701 -0.232807 -0.124128 0.341057 -0.811011 0.021973 -0.200714 -0.105982 0.529325 -0.155357 -0.098538 -0.441996 0.198977 0.180242 0.182885 0.188122 0.189967 0.187555 0.183437 0.196552 0.173906 0.198742 0.187938 0.220100 0.186978 0.204469 0.209818 0.170573 0.168755 0.178654 0.00000 5.0831 -0.5607 -1.7668 5.4105 -169.5003 -182.1564 -208.0105 1.3051 18.3940 2.7193 17.0555 4.3993 -21.4548 1.3051 18.3940 2.7193 73.8601 38.2604 21.5085 47.4612 -72.7259 -25.0365 60.0781 -0.7765 -38.4722 34.5878 -15828.4417 -4084.9306 -1516.5926 165.4552 548.5828 63.9260 80.1645 101.0214 17.9691 -3679.6735 -2955.3028 -1020.3729 -240.9524 48.7402 88.1605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-03-28T00:00:00.000 0 Wavefunction butafenacil CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.1522085 RMSD=5.994e-09 Dipole=-1.9787467,-0.1719694,0.7656411 Quadrupole=13.5088227,3.1298363,-16.638659,-0.726403,12.7293404,-2.8076963 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.5116943805 -3.4491870348 0.4363203926 0 -5.8321766111 1.6298846292 -0.9853439101 0 -6.6734789681 0.1318306005 0.3564016601 0 -5.8002818027 1.9438211158 1.1578202186 0 3.9064093288 -0.4179629768 0.0942197685 0 3.4427766125 2.1885919689 0.0249812542 0 -2.3627217617 -1.9355874151 -1.5934848769 0 -1.384063236 0.2155209041 2.3238099771 0 5.0498436853 2.5379729257 -1.5164456171 0 2.7768718 0.008857262 -1.8125705547 0 -1.8732699136 -0.8785000979 0.3714762849 0 -3.9712026912 -0.5841428254 -0.6933171491 0 5.0299948657 0.4477303192 -0.2847871469 0 -0.5695038529 -1.4999103059 0.3777575214 0 -4.3021659309 0.328044994 0.2859194977 0 -2.711710364 -1.1823397695 -0.700654853 0 5.8417942056 -0.202482945 -1.3966236386 0 5.8340894253 0.5995034699 1.0055890595 0 1.7791448841 -1.3841591016 -0.1539433747 0 0.4987161483 -0.8267262279 -0.1914669289 0 -2.1812963372 0.0091002494 1.4178576296 0 -3.4792997717 0.6332783026 1.3096397235 0 4.5068151501 1.8349676894 -0.6936318594 0 -0.3969917717 -2.7460403095 0.9675416887 0 2.8713525425 -0.5481047467 -0.7391288574 0 1.947636333 -2.6438994386 0.4319802709 0 -4.837339404 -0.924078623 -1.8431200738 0 0.8661275481 -3.3271179768 0.9814072701 0 -5.6575112934 1.0126748411 0.2034685587 0 2.7986410481 3.4438690196 -0.2944055001 0 1.4611981584 3.5005116347 0.3697686895 0 0.9093186356 2.5493996952 1.1191998328 0 5.264180323 -0.2888768914 -2.31630112 0 6.7313261477 0.3960032504 -1.5974286341 0 6.1536971484 -1.1966582205 -1.0707589665 0 6.6830774976 1.2646044504 0.8344927146 0 5.2104796711 1.0125345145 1.8002874361 0 6.2078739413 -0.3784389939 1.3157877827 0 0.3530529807 0.1453579393 -0.6452716234 0 -3.75507698 1.3443074678 2.0721111151 0 -1.2416056371 -3.2630346011 1.4064054534 0 -4.6979378181 -1.9766201047 -2.0742660713 0 -5.8793518872 -0.7624455335 -1.5940128729 0 -4.5607271855 -0.3230179078 -2.7102431371 0 1.0101345316 -4.3076839226 1.416208005 0 2.694474619 3.5230312614 -1.3809459211 0 3.441472432 4.265440701 0.0383718503 0 0.9277406141 4.4296418234 0.1802211179 0 -0.0753686653 2.6838768576 1.552633409 0 1.414826053 1.6142819957 1.3294408603 Gaussian 16 28-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5117,-3.4492,.4363;-5.8322,1.6299,-.9853;-6.6735,.1318,.3564;-5.8003,1.9438,1.1578;3.9064,-.418,.0942;3.4428,2.1886,.025;-2.3627,-1.9356,-1.5935;-1.3841,.2155,2.3238;5.0498,2.538,-1.5164;2.7769,.0089,-1.8126;-1.8733,-.8785,.3715;-3.9712,-.5841,-.6933;5.03,.4477,-.2848;-.5695,-1.4999,.3778;-4.3022,.328,.2859;-2.7117,-1.1823,-.7007;5.8418,-.2025,-1.3966;5.8341,.5995,1.0056;1.7791,-1.3842,-.1539;.4987,-.8267,-.1915;-2.1813,.0091,1.4179;-3.4793,.6333,1.3096;4.5068,1.835,-.6936;-.397,-2.746,.9675;2.8714,-.5481,-.7391;1.9476,-2.6439,.432;-4.8373,-.9241,-1.8431;.8661,-3.3271,.9814;-5.6575,1.0127,.2035;2.7986,3.4439,-.2944;1.4612,3.5005,.3698;.9093,2.5494,1.1192;5.2642,-.2889,-2.3163;6.7313,.396,-1.5974;6.1537,-1.1967,-1.0708;6.6831,1.2646,.8345;5.2105,1.0125,1.8003;6.2079,-.3784,1.3158;.3531,.1454,-.6453;-3.7551,1.3443,2.0721;-1.2416,-3.263,1.4064;-4.6979,-1.9766,-2.0743;-5.8794,-.7624,-1.594;-4.5607,-.323,-2.7102;1.0101,-4.3077,1.4162;2.6945,3.523,-1.3809;3.4415,4.2654,.0384;.9277,4.4296,.1802;-.0754,2.6839,1.5526;1.4148,1.6143,1.3294; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octa #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 butafenacil CONF7 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 50 35 19 19 19 16 16 16 16 16 16 14 14 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 1 1 1 0 0 0 0 0 0 2 2 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 852 A 820 A 820 1313 852 122 122 3558.8019081431 50 50 50 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 -0.0639708455 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.729680 0.000000 10.796658 2.179963 0.000000 10.785082 2.166270 2.165192 0.000000 3.075899 10.009955 10.597408 10.046349 0.000000 5.653185 9.346532 10.328540 9.315437 2.648373 0.000000 6.396863 5.011940 5.163226 5.868246 6.667348 7.302883 0.000000 6.400089 5.721594 5.644078 4.883599 5.775939 5.698772 4.574958 0.000000 6.482691 10.932752 12.113355 11.190618 3.555171 2.254047 8.658222 7.844521 0.000000 4.189934 8.799304 9.696839 9.280887 2.256963 2.927673 5.499480 5.870752 3.413285 0.000000 5.967451 4.879129 4.905405 4.899516 5.804624 6.147151 2.284309 2.290810 7.947707 5.213567 0.000000 8.091867 2.906961 2.986105 3.628063 7.918624 7.948025 2.285589 4.054110 9.581463 6.865922 2.371024 0.000000 4.243960 10.948746 11.725281 11.027887 1.468167 2.376093 7.876875 6.928120 2.426209 2.757407 7.060073 9.069356 0.000000 4.523194 6.272909 6.318350 6.311008 4.613546 5.461492 2.700230 2.719068 7.174230 4.274593 1.444298 3.682036 5.965455 0.000000 8.680237 2.377358 2.380461 2.369661 8.244634 7.969558 3.523867 3.561037 9.777136 7.390421 2.713412 1.378596 9.350361 4.157237 0.000000 6.720273 4.210340 4.305813 4.771382 6.709367 7.054604 1.219147 3.586649 8.645690 5.725368 1.394549 1.394351 7.922378 2.419271 2.405024 0.000000 4.396605 11.824057 12.641872 12.110728 2.452501 3.673348 8.387877 8.138143 2.855108 3.100230 7.943890 9.845568 1.522490 6.777646 10.296229 8.637530 0.000000 4.702072 11.879700 12.533133 11.712769 2.362580 3.034002 8.964909 7.347576 3.276181 4.199698 7.873372 10.021530 1.527964 6.768140 10.165397 8.894770 2.532561 0.000000 2.759435 8.228481 8.602647 8.381163 2.349548 3.945153 4.419436 4.324826 5.285547 2.384743 3.724499 5.830733 3.733760 2.410862 6.333045 4.528510 4.409732 4.660687 0.000000 4.043446 6.837059 7.256678 7.012409 3.443991 4.219773 3.373878 3.310250 5.812876 2.918248 2.438422 4.504539 4.708018 1.385022 4.960833 3.269950 5.512764 5.650954 1.397010 0.000000 6.733002 4.661678 4.617516 4.111912 6.244562 6.190354 3.589277 1.224312 8.203336 5.917694 1.406282 2.830682 7.422541 2.440655 2.425097 2.487763 8.505061 8.047667 4.482948 3.235892 0.000000 8.142678 3.434560 3.370889 2.669743 7.558509 7.210027 4.034098 2.364969 9.184819 7.019813 2.396864 2.394978 8.659372 3.726367 1.348436 2.815483 9.741927 9.318412 5.819224 4.495503 1.444341 0.000000 5.494483 10.345139 11.357915 10.472630 2.461076 1.331778 7.887798 6.813957 1.210834 2.753072 7.014474 8.816398 1.537953 6.167520 8.990466 7.823765 2.535266 2.485031 4.253731 4.837524 7.247276 8.320768 0.000000 4.006799 7.245945 6.931805 7.157272 4.970100 6.323198 3.328631 3.403618 7.984924 5.039037 2.454057 4.495246 6.420334 1.389405 5.016472 3.253607 7.140127 7.072516 2.801432 2.414407 3.313205 4.586660 6.913209 0.000000 3.194996 8.975282 9.631527 9.219835 1.335196 2.898258 5.481840 5.298423 3.856672 1.213017 4.884061 6.842803 2.420300 3.740703 7.299160 5.619104 3.061907 3.624756 1.494773 2.450911 5.521986 6.776718 2.890647 4.292519 0.000000 1.759200 8.988856 9.057263 9.033508 2.984236 5.074846 4.814915 4.780745 6.346011 3.572500 4.209468 6.367224 4.424123 2.765438 6.921981 5.012837 4.946592 5.094429 1.399515 2.406278 5.005841 6.400142 5.279834 2.407185 2.572373 0.000000 9.015453 2.871970 3.053563 4.261191 8.970094 9.040954 2.684995 5.530561 10.480883 7.671213 3.700300 1.479120 10.083380 4.845441 2.527258 2.426978 10.712794 11.149701 6.844184 5.586674 4.308058 3.769553 9.810550 5.562019 7.796415 7.360011 0.000000 2.703894 8.561966 8.318691 8.500290 4.300418 6.162542 4.357969 4.406324 7.625093 4.752472 3.724519 5.807614 5.761121 2.400858 6.368295 4.497814 6.338425 6.332423 2.428520 2.786141 4.539563 5.888566 6.535097 1.390437 3.834591 1.392235 6.803094 0.000000 10.199841 1.350826 1.353316 1.340971 9.670948 9.177684 4.772518 4.836699 10.951351 8.729884 4.233822 2.489516 10.713559 5.677260 1.520683 3.783288 11.673514 11.526968 7.821535 6.437275 3.816539 2.472279 10.236918 6.510362 8.721585 8.441624 2.934659 7.873808 0.000000 6.968259 8.846409 10.055556 8.848761 4.036326 1.446596 7.567419 5.896804 2.716973 3.755610 6.399455 7.887636 3.735757 6.019731 7.776027 7.206304 4.875608 4.358251 4.936492 4.851622 6.287230 7.062926 2.380295 7.079517 4.017328 6.189731 8.932283 7.156016 8.812780 0.000000 7.246190 7.650418 8.804610 7.468159 4.627032 2.401388 6.930217 4.764972 4.166853 4.322644 5.504037 6.879356 4.741754 5.397039 6.579357 6.363024 6.001827 5.286047 4.922943 4.468372 5.153272 5.789033 3.630515 6.544434 4.428260 6.163950 8.009086 6.880751 7.542746 1.494352 0.000000 6.574323 7.121964 7.995331 6.736984 4.340320 2.783147 6.178998 3.486786 4.908228 4.305507 4.477989 6.076495 4.834063 4.374193 5.726111 5.509047 6.183166 5.297959 4.224971 3.644814 4.011760 4.792469 4.091302 5.456293 4.110656 5.340480 7.339242 5.878292 6.806125 2.523469 1.330726 0.000000 4.542653 11.339410 12.240427 11.810029 2.769624 3.864837 7.836055 8.123065 2.945639 2.555209 7.649510 9.381554 2.173587 6.538840 9.933133 8.186783 1.089453 3.485537 4.245104 5.245365 8.334738 9.510324 2.778016 6.990718 2.877550 4.909037 10.132526 6.280817 11.283910 4.909209 6.003092 6.230835 0.000000 5.411807 12.638778 13.549024 12.923944 3.391809 4.081684 9.388186 9.014889 2.724330 3.979180 8.918521 10.785278 2.149472 7.797305 11.193282 9.615940 1.090768 2.760824 5.456806 6.505169 9.416819 10.619050 2.799271 8.201489 4.065392 6.020232 11.646330 7.410302 12.534225 5.143284 6.425114 6.775910 1.771540 0.000000 3.784885 12.314943 12.974518 12.558933 2.648366 4.473215 8.564383 8.386607 3.919770 3.661489 8.161707 10.150430 2.141138 6.884155 10.653186 8.873141 1.091721 2.763977 4.473524 5.734877 8.781753 10.090074 3.470620 7.033262 3.362200 4.695070 11.021512 6.058765 12.083437 5.778721 6.793973 6.806789 1.779517 1.774150 0.000000 5.695265 12.652147 13.413029 12.506004 3.330003 3.465344 9.897615 8.270272 3.133023 4.882857 8.832800 10.920886 2.157024 7.775030 11.038734 9.828848 2.799640 1.091977 5.660522 6.608523 8.971830 10.193049 2.719668 8.138203 4.504603 6.153277 12.028298 7.412314 12.359280 4.594829 5.699410 5.921828 3.788677 2.582835 3.157221 0.000000 4.965203 11.405311 12.003704 11.068736 2.580230 2.767598 8.806957 6.663130 3.654242 4.470185 7.469740 9.647317 2.167744 6.460974 9.656721 8.592629 3.477796 1.091343 4.619223 5.436054 7.469370 8.711879 2.718671 6.801771 3.788898 5.088017 10.862024 6.194880 10.984674 4.014485 4.721602 4.617989 4.317737 3.773269 3.743407 1.779001 0.000000 4.179993 12.421408 12.927105 12.231666 2.605865 3.987680 9.183882 7.681563 4.227060 4.659227 8.151483 10.377496 2.152161 6.933286 10.583983 9.179939 2.742654 1.091929 4.773387 5.921762 8.398737 9.739864 3.439555 7.025031 3.922224 4.905410 11.501007 6.110710 11.998326 5.368951 6.202591 6.056862 3.753751 3.059509 2.523494 1.776810 1.778860 0.000000 4.905875 6.369971 7.097583 6.659515 3.672944 3.764364 3.550334 3.440631 5.342602 2.693718 2.653031 4.385620 4.700549 2.145835 4.750953 3.340452 5.550838 5.742243 2.148154 1.082638 3.270779 4.329743 4.484513 3.394690 2.613720 3.388676 5.433112 3.868775 6.131842 4.121187 3.676323 3.033514 5.205773 6.453820 5.969047 6.596334 5.507027 6.196696 0.000000 8.857729 3.707280 3.595946 2.319096 8.106542 7.530780 5.112040 2.638033 9.582756 7.716251 3.372570 3.378346 9.139820 4.594375 2.126635 3.893686 10.321076 9.676999 6.559532 5.285067 2.165089 1.078415 8.726336 5.406270 7.442705 7.149599 4.652516 6.660884 2.687203 7.277347 5.895482 4.910893 10.162306 11.150312 10.701306 10.511571 8.975810 10.139047 5.069357 0.000000 4.854851 7.122813 6.490983 6.924931 6.026468 7.319290 3.466751 3.600316 9.043068 6.100430 2.675086 4.363026 7.480834 2.149057 4.849574 3.306086 8.209659 8.071265 3.884559 3.393746 3.404411 4.494207 7.965182 1.083170 5.374996 3.391769 5.381397 2.151109 6.263304 8.012422 7.356991 6.204301 8.064081 9.272498 8.068256 9.144791 7.750164 7.988983 4.285960 5.290397 0.000000 8.710313 3.934352 3.775774 5.199173 9.009247 9.382274 2.384548 5.927084 10.756949 7.738435 3.894390 2.091449 10.183928 4.825312 3.322438 2.542202 10.709468 11.271447 6.781685 5.645565 4.740411 4.443812 10.057924 5.323790 7.817762 7.133736 1.086602 6.489977 3.878755 9.420632 8.596932 7.881904 10.106971 11.682671 10.925811 12.185808 11.050970 11.531842 5.661919 5.395367 5.071111 0.000000 9.976602 2.468997 2.287900 3.860404 9.936293 9.911198 3.707148 6.042630 11.416921 8.693267 4.463777 2.117564 11.054069 5.711937 2.685299 3.317884 11.736174 12.075493 7.817474 6.530775 4.831383 4.017399 10.743822 6.368083 8.794976 8.300980 1.083499 7.662364 2.535982 9.730859 8.712802 8.025951 11.176953 12.663776 12.052245 12.954582 11.732698 12.438466 6.369230 4.731957 6.063344 1.760853 0.000000 9.210743 2.899257 3.751655 4.651556 8.920002 8.823022 2.945973 5.976864 10.098193 7.399751 4.126498 2.117479 9.922643 5.181765 3.076967 2.862821 10.485827 11.077485 6.917707 5.674145 4.776318 4.271235 9.536454 6.060844 7.692319 7.590708 1.090729 7.218286 3.387732 8.613130 7.769777 7.268894 9.832861 11.369513 10.874284 11.895749 10.844587 11.496729 5.350581 5.128349 6.050377 1.776990 1.782649 0.000000 2.820461 9.372267 8.937024 9.248235 5.026529 7.074946 5.105022 5.197625 8.472469 5.672645 4.600520 6.567235 6.454969 3.384853 7.140593 5.301039 6.936111 6.893449 3.406428 3.868234 5.368413 6.676787 7.376338 2.149427 4.716359 2.148440 7.500997 1.082266 8.615942 8.137047 7.890907 6.864253 6.941134 7.996169 6.505361 7.973147 6.789340 6.516559 4.950862 7.421756 2.482282 7.085151 8.312350 7.996228 0.000000 7.251354 8.743242 10.113218 9.005561 4.379079 2.077815 7.444255 6.426454 2.556651 3.541540 6.580939 7.859578 4.014187 6.243119 7.870156 7.199316 4.877020 4.909149 5.140416 5.015636 6.629793 7.328398 2.570319 7.373860 4.125211 6.471128 8.758916 7.473159 8.863855 1.094389 2.141607 3.222649 4.691367 5.110904 5.859855 5.090934 4.770023 5.902357 4.175183 7.633293 8.325428 9.239839 9.587555 8.318478 8.484172 0.000000 7.725204 9.695087 10.931611 9.594431 4.706756 2.076892 8.648952 6.701557 2.826386 4.688943 7.403889 8.888283 4.147620 7.031528 8.690702 8.251432 5.270967 4.483215 5.892223 5.885814 7.185746 7.918700 2.752814 8.047237 4.909151 7.079933 9.950369 8.072711 9.664329 1.094967 2.148587 3.244193 5.441375 5.335872 6.198456 4.488522 4.100626 5.554313 5.194303 8.028664 8.971102 10.472658 10.715507 9.625177 9.017112 1.767382 0.000000 8.295682 7.409026 8.733886 7.238874 5.690267 3.372211 7.381688 5.262910 4.842398 5.189782 6.004882 7.064046 5.735882 6.118852 6.647269 6.746546 6.934763 6.278810 5.885307 5.286929 5.544280 5.925366 4.506188 7.339292 5.422250 7.151123 8.123569 7.798270 7.419013 2.167323 1.088020 2.101745 6.877627 7.287790 7.780156 6.600715 5.713413 7.230972 4.400772 5.918388 8.086214 8.818796 8.743122 7.814463 8.824699 2.525972 2.523080 0.000000 7.192194 6.379112 7.174885 5.786034 5.253850 3.867347 6.038998 2.898306 5.975645 5.159031 4.161503 5.558936 5.868663 4.373623 5.002032 5.193769 7.214015 6.290116 4.785451 3.961792 3.406982 3.981300 5.173274 5.470811 4.937717 5.808064 6.872034 6.111037 5.981093 3.499868 2.104067 1.084231 7.233029 7.841451 7.793715 6.943101 5.549316 6.993784 3.385027 3.950260 6.061951 7.499518 7.447465 6.879824 7.076641 4.120934 4.142765 2.436686 0.000000 5.552769 7.607728 8.280407 7.224668 3.444384 2.478715 5.951045 3.283152 4.708039 3.782168 4.235945 6.159052 4.127471 3.813327 5.952087 5.382442 5.507278 4.545827 3.365086 3.018433 3.939102 4.991516 3.701611 4.735617 3.328118 4.384225 7.456406 4.983937 7.186633 2.810553 2.116833 1.083598 5.633026 6.189987 6.009929 5.302992 3.871793 5.190803 2.680408 5.229947 5.554347 7.864202 8.209778 7.468562 5.936412 3.553452 3.578100 3.079644 1.847844 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4055,-3.3726,-.4252;5.9519,1.6426,1.1282;6.8165,.0906,-.1351;5.9924,1.8846,-1.0241;-3.7724,-.3272,-.197;-3.2782,2.2747,-.1995;2.4198,-1.8599,1.742;1.5941,.1695,-2.2742;-4.9291,2.6943,1.2767;-2.699,.1504,1.7301;2.0068,-.8639,-.2718;4.0733,-.5583,.8499;-4.8965,.5637,.1165;.6961,-1.47,-.2995;4.4469,.3166,-.1479;2.8067,-1.1412,.8364;-5.7515,-.0392,1.2225;-5.657,.6814,-1.2035;-1.6666,-1.3091,.1518;-.3811,-.7657,.2122;2.3593,-.0156,-1.3366;3.661,.5967,-1.2072;-4.3691,1.9578,.4957;.5268,-2.7331,-.8529;-2.7663,-.4412,.6733;-1.8323,-2.5858,-.3971;4.8979,-.8694,2.0378;-.7425,-3.2996,-.8882;5.8075,.9878,-.0445;-2.6287,3.5324,.0987;-1.2702,3.5511,-.5234;-.7068,2.569,-1.2226;-5.2047,-.1014,2.1628;-6.6394,.576,1.3745;-6.0655,-1.0401,.92;-6.5025,1.3617,-1.0821;-5.0031,1.0602,-1.9909;-6.0331,-.302,-1.493;-.2376,.2194,.6379;3.97,1.2785,-1.9836;1.3783,-3.2744,-1.2468;4.7378,-1.9119,2.2992;5.9493,-.7283,1.8173;4.6014,-.2363,2.8751;-.885,-4.2925,-1.2946;-2.5583,3.6468,1.1848;-3.2501,4.3497,-.2818;-.7313,4.4799,-.3477;.2929,2.6774,-1.6282;-1.2171,1.6333,-1.4179; 0.2274433 0.0661485 0.0570103 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= 820 RedAO= T EigKep= 1.41D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.25D-07 NBFU= 816 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= 829 828 828 828 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15220851444 -2094.15220851464 -0.000000000199 -2094.15220851 2 2.087003582293e+03 -1.204067483683e+04 4.300775053877e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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 4.4816 276.65 0.0022 0.000 117 123 0.31636 120 123 0.29885 121 123 0.52256 122 123 -0.16557 -2093.98751302 2 Singlet-A 4.6392 267.25 0.2000 0.000 121 123 0.28164 122 123 0.62219 3 Singlet-A 4.6630 265.89 0.0171 0.000 117 123 0.21838 120 123 0.51087 121 123 -0.35549 122 123 0.24098 4 Singlet-A 4.7495 261.04 0.0035 0.000 114 123 -0.10332 117 123 0.55617 120 123 -0.37344 121 123 -0.12637 5 Singlet-A 4.8105 257.74 0.0366 0.000 119 124 0.18194 119 125 -0.21049 120 124 0.22744 120 125 0.13000 121 124 0.55741 121 125 0.11911 6 Singlet-A 4.9540 250.27 0.0201 0.000 119 123 0.69044 7 Singlet-A 5.0115 247.40 0.0337 0.000 119 124 0.15681 122 124 0.66347 8 Singlet-A 5.0409 245.96 0.0047 0.000 120 124 0.64006 121 124 -0.26304 9 Singlet-A 5.1039 242.92 0.0550 0.000 115 124 0.23149 116 124 -0.16461 119 124 0.51931 121 124 -0.22018 121 125 0.10290 122 124 -0.21040 10 Singlet-A 5.4838 226.09 0.0945 0.000 115 124 -0.24301 116 123 0.35216 116 124 0.21759 118 123 0.16958 118 124 0.19537 120 125 0.16713 121 124 -0.12999 121 125 0.30983 PT32889.500S 2023-03-28T06:07:50.000 -101.56600 -24.74121 -24.73891 -24.73870 -19.18536 -19.18112 -19.13321 -19.12892 -19.12466 -19.12241 -14.40715 -14.39617 -10.46444 -10.34225 -10.32851 -10.31943 -10.31154 -10.28383 -10.26608 -10.26135 -10.24004 -10.23582 -10.21973 -10.21546 -10.20795 -10.20525 -10.20290 -10.20132 -10.18157 -10.16992 -10.16441 -10.16340 -9.48076 -7.24542 -7.23564 -7.23506 -1.34870 -1.26049 -1.25752 -1.13775 -1.11919 -1.10452 -1.07091 -1.04408 -1.03993 -1.00540 -0.97216 -0.91244 -0.85790 -0.84297 -0.83221 -0.80126 -0.79006 -0.78072 -0.74681 -0.73659 -0.71844 -0.70346 -0.69556 -0.68276 -0.66961 -0.64337 -0.63723 -0.63106 -0.62633 -0.62366 -0.61068 -0.58615 -0.57476 -0.56758 -0.54837 -0.52738 -0.52203 -0.51355 -0.50972 -0.50706 -0.50341 -0.50079 -0.49845 -0.49246 -0.48357 -0.48146 -0.47639 -0.46877 -0.46595 -0.46177 -0.46005 -0.45551 -0.45341 -0.45055 -0.44624 -0.44180 -0.43915 -0.43524 -0.43250 -0.41698 -0.41555 -0.41366 -0.41064 -0.40568 -0.39725 -0.39392 -0.39158 -0.39019 -0.37914 -0.37061 -0.37001 -0.36204 -0.35714 -0.35207 -0.33397 -0.32621 -0.32432 -0.32203 -0.31124 -0.30475 -0.29579 -0.29346 -0.28110 -0.26950 -0.26722 -0.26673 -0.07775 -0.06192 -0.04130 -0.01811 -0.01649 -0.00498 -0.00014 0.00055 0.00618 0.01135 0.01371 0.02102 0.02580 0.03164 0.03275 0.03371 0.03942 0.04310 0.04736 0.04836 0.05177 0.05619 0.05775 0.05804 0.06298 0.06440 0.06580 0.06798 0.07261 0.07658 0.07904 0.08236 0.08522 0.08559 0.08882 0.09146 0.09837 0.09888 0.10269 0.10503 0.10819 0.10973 0.11201 0.11591 0.11675 0.11909 0.12362 0.12596 0.12842 0.12983 0.13365 0.13483 0.13680 0.13819 0.14012 0.14275 0.14418 0.14947 0.15272 0.15529 0.15777 0.16051 0.16200 0.16549 0.16834 0.16846 0.17158 0.17373 0.17784 0.17896 0.18181 0.18392 0.18646 0.18927 0.19165 0.19225 0.19572 0.19668 0.19926 0.20212 0.20454 0.20522 0.20997 0.21122 0.21279 0.21435 0.21615 0.21922 0.22120 0.22196 0.22651 0.22753 0.23108 0.23171 0.23477 0.23961 0.24012 0.24104 0.24433 0.24526 0.24718 0.24914 0.25142 0.25448 0.25752 0.25823 0.26109 0.26350 0.27051 0.27215 0.27448 0.27900 0.27996 0.28348 0.28581 0.28754 0.28870 0.29256 0.29460 0.29504 0.29917 0.30161 0.30798 0.30931 0.31082 0.31141 0.31473 0.31722 0.31961 0.32032 0.32718 0.32773 0.33324 0.33475 0.33628 0.34097 0.34315 0.34659 0.34813 0.35117 0.35564 0.35811 0.35947 0.36172 0.36394 0.36824 0.36841 0.37546 0.37753 0.38112 0.38414 0.38636 0.39084 0.39643 0.39885 0.40206 0.40595 0.40902 0.41110 0.41433 0.42004 0.42144 0.42405 0.43158 0.43313 0.43853 0.44253 0.44341 0.44806 0.45289 0.45773 0.45953 0.46208 0.46517 0.47494 0.48183 0.48318 0.48743 0.48969 0.49502 0.50045 0.50557 0.51267 0.51601 0.51984 0.52405 0.52949 0.53384 0.53577 0.53852 0.54802 0.55024 0.55481 0.55982 0.56324 0.56973 0.57627 0.57869 0.58044 0.58275 0.58783 0.59185 0.59437 0.60550 0.61321 0.61669 0.62338 0.62785 0.63410 0.63946 0.64186 0.64887 0.65019 0.65745 0.65998 0.66416 0.66940 0.67266 0.67540 0.68155 0.68240 0.68958 0.69387 0.69709 0.70028 0.70417 0.70727 0.71180 0.71532 0.71735 0.72072 0.72775 0.73229 0.73547 0.74083 0.74342 0.74570 0.74913 0.75429 0.76021 0.76429 0.76833 0.77242 0.77541 0.78147 0.78446 0.79506 0.79853 0.80491 0.80736 0.80942 0.82345 0.83071 0.83498 0.84891 0.85955 0.86083 0.86625 0.86883 0.87755 0.88691 0.89192 0.89646 0.90111 0.91340 0.91533 0.91966 0.92895 0.93460 0.93571 0.94137 0.94752 0.95074 0.95405 0.95743 0.96542 0.97821 0.98355 0.99513 1.00096 1.00756 1.01077 1.02336 1.03536 1.04012 1.05082 1.05280 1.06568 1.07519 1.08326 1.08623 1.10018 1.10243 1.11427 1.11788 1.12277 1.13319 1.13940 1.14124 1.15548 1.15803 1.16154 1.16333 1.17212 1.17744 1.18605 1.19547 1.21160 1.21217 1.21335 1.22469 1.23527 1.23917 1.24642 1.25824 1.25956 1.26465 1.27563 1.27885 1.28462 1.29083 1.29799 1.31681 1.31694 1.32874 1.33300 1.34118 1.34360 1.35685 1.36487 1.36919 1.38283 1.39159 1.39216 1.40465 1.40746 1.41715 1.41825 1.42836 1.43576 1.44180 1.44664 1.45170 1.45397 1.46308 1.47220 1.47506 1.47885 1.48892 1.49104 1.49525 1.49833 1.50388 1.50607 1.51451 1.51766 1.51910 1.52362 1.52818 1.53165 1.54330 1.55226 1.55544 1.55911 1.56480 1.57385 1.57915 1.58575 1.58670 1.59026 1.59851 1.60056 1.60211 1.60793 1.61718 1.62289 1.62891 1.63505 1.64295 1.64869 1.65386 1.66591 1.66930 1.67518 1.68025 1.68667 1.69412 1.69992 1.70934 1.71863 1.72264 1.72760 1.73189 1.73783 1.74463 1.74900 1.76483 1.77075 1.78763 1.79285 1.80139 1.80511 1.80941 1.81729 1.82521 1.83286 1.84106 1.84428 1.85749 1.86091 1.87018 1.88125 1.88930 1.89310 1.90367 1.91478 1.92072 1.93414 1.93516 1.93908 1.94317 1.94491 1.95470 1.95820 1.97397 1.98528 1.98656 1.99950 2.00386 2.01576 2.01918 2.02167 2.03332 2.04666 2.06064 2.06827 2.07450 2.08018 2.09874 2.10247 2.11224 2.11676 2.13431 2.13733 2.14911 2.15107 2.15749 2.16336 2.17425 2.19361 2.20402 2.21411 2.22743 2.23379 2.25211 2.26569 2.28640 2.29926 2.30914 2.32377 2.32722 2.33919 2.35509 2.36087 2.38022 2.38537 2.40510 2.42743 2.44094 2.45588 2.46329 2.46793 2.47810 2.48169 2.49120 2.49795 2.50525 2.52372 2.53222 2.54297 2.54591 2.55355 2.55759 2.56917 2.57474 2.58006 2.58996 2.60815 2.61633 2.61985 2.62542 2.64473 2.64662 2.65746 2.66189 2.66804 2.67660 2.68521 2.68813 2.70266 2.70888 2.71671 2.72628 2.74172 2.74821 2.76139 2.76301 2.76429 2.77181 2.77850 2.78360 2.78582 2.79795 2.80796 2.82684 2.83033 2.83799 2.84328 2.84953 2.85660 2.87681 2.88014 2.88392 2.89071 2.89145 2.90643 2.91731 2.91875 2.92807 2.93580 2.93715 2.95420 2.96455 2.98120 2.98830 2.99547 2.99927 3.01021 3.01530 3.02157 3.02833 3.03539 3.04056 3.06179 3.07098 3.09458 3.09836 3.13548 3.14299 3.16500 3.17790 3.20017 3.21277 3.22782 3.23920 3.24822 3.25247 3.27110 3.28236 3.30674 3.32211 3.34172 3.35248 3.35446 3.37399 3.39135 3.39824 3.43644 3.46453 3.48876 3.49287 3.51546 3.54182 3.54892 3.57601 3.59226 3.59772 3.61737 3.62194 3.62653 3.67946 3.68883 3.70704 3.72314 3.72737 3.72853 3.74621 3.75546 3.75989 3.76561 3.77951 3.79536 3.80301 3.80629 3.81783 3.83273 3.84027 3.85397 3.86823 3.87872 3.88793 3.89916 3.92057 3.95188 3.96000 3.97674 3.99136 4.01558 4.05612 4.06708 4.08728 4.08796 4.11085 4.13924 4.15485 4.16118 4.18779 4.19191 4.22577 4.23666 4.29896 4.32305 4.36945 4.65217 4.72803 4.84208 4.88846 4.91270 4.94103 5.00869 5.07746 5.08534 5.10407 5.13056 5.14436 5.17674 5.18545 5.22484 5.27245 5.28494 5.35793 5.38141 5.40611 5.62594 5.68532 5.80090 5.83952 5.88542 5.92061 6.29388 6.33636 6.34334 6.37304 6.39148 6.42118 6.46966 6.70691 6.75299 9.81475 23.49796 23.56421 23.71699 23.75290 23.78205 23.85175 23.85554 23.88216 23.89288 23.90893 23.92277 23.95666 23.96126 23.97391 23.99250 24.03501 24.08203 24.15690 24.16774 24.28132 25.89289 26.29255 26.71123 35.56868 35.58718 49.91809 49.93754 50.01338 50.03013 50.03369 50.04813 66.72708 66.74838 66.81931 215.81460 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 50 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.478857 -0.076508 -0.064438 -0.140963 0.272099 -0.046469 -0.316063 -0.290427 -0.327486 -0.206353 0.588707 -0.104957 -0.005720 -1.395389 0.111559 -0.025532 -0.404119 -0.402437 0.511270 -0.124424 -0.160701 -0.232807 -0.124127 0.341058 -0.811012 0.021973 -0.200714 -0.105982 0.529325 -0.155357 -0.098538 -0.441996 0.198977 0.180242 0.182885 0.188122 0.189967 0.187555 0.183437 0.196552 0.173906 0.198742 0.187938 0.220100 0.186978 0.204469 0.209818 0.170573 0.168755 0.178654 0.00000 5.0831 -0.5607 -1.7668 5.4105 -169.5003 -182.1564 -208.0105 1.3051 18.3940 2.7193 17.0554 4.3993 -21.4548 1.3051 18.3940 2.7193 73.8601 38.2603 21.5085 47.4613 -72.7259 -25.0365 60.0781 -0.7766 -38.4722 34.5878 -15828.4425 -4084.9307 -1516.5925 165.4556 548.5830 63.9261 80.1644 101.0214 17.9690 -3679.6737 -2955.3027 -1020.3729 -240.9526 48.7403 88.1605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-03-28T00:00:00.000 0 Electronic spectrum butafenacil CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.1522085 RMSD=3.981e-09 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.5116943805 -3.4491870348 0.4363203926 0 -5.8321766111 1.6298846292 -0.9853439101 0 -6.6734789681 0.1318306005 0.3564016601 0 -5.8002818027 1.9438211158 1.1578202186 0 3.9064093288 -0.4179629768 0.0942197685 0 3.4427766125 2.1885919689 0.0249812542 0 -2.3627217617 -1.9355874151 -1.5934848769 0 -1.384063236 0.2155209041 2.3238099771 0 5.0498436853 2.5379729257 -1.5164456171 0 2.7768718 0.008857262 -1.8125705547 0 -1.8732699136 -0.8785000979 0.3714762849 0 -3.9712026912 -0.5841428254 -0.6933171491 0 5.0299948657 0.4477303192 -0.2847871469 0 -0.5695038529 -1.4999103059 0.3777575214 0 -4.3021659309 0.328044994 0.2859194977 0 -2.711710364 -1.1823397695 -0.700654853 0 5.8417942056 -0.202482945 -1.3966236386 0 5.8340894253 0.5995034699 1.0055890595 0 1.7791448841 -1.3841591016 -0.1539433747 0 0.4987161483 -0.8267262279 -0.1914669289 0 -2.1812963372 0.0091002494 1.4178576296 0 -3.4792997717 0.6332783026 1.3096397235 0 4.5068151501 1.8349676894 -0.6936318594 0 -0.3969917717 -2.7460403095 0.9675416887 0 2.8713525425 -0.5481047467 -0.7391288574 0 1.947636333 -2.6438994386 0.4319802709 0 -4.837339404 -0.924078623 -1.8431200738 0 0.8661275481 -3.3271179768 0.9814072701 0 -5.6575112934 1.0126748411 0.2034685587 0 2.7986410481 3.4438690196 -0.2944055001 0 1.4611981584 3.5005116347 0.3697686895 0 0.9093186356 2.5493996952 1.1191998328 0 5.264180323 -0.2888768914 -2.31630112 0 6.7313261477 0.3960032504 -1.5974286341 0 6.1536971484 -1.1966582205 -1.0707589665 0 6.6830774976 1.2646044504 0.8344927146 0 5.2104796711 1.0125345145 1.8002874361 0 6.2078739413 -0.3784389939 1.3157877827 0 0.3530529807 0.1453579393 -0.6452716234 0 -3.75507698 1.3443074678 2.0721111151 0 -1.2416056371 -3.2630346011 1.4064054534 0 -4.6979378181 -1.9766201047 -2.0742660713 0 -5.8793518872 -0.7624455335 -1.5940128729 0 -4.5607271855 -0.3230179078 -2.7102431371 0 1.0101345316 -4.3076839226 1.416208005 0 2.694474619 3.5230312614 -1.3809459211 0 3.441472432 4.265440701 0.0383718503 0 0.9277406141 4.4296418234 0.1802211179 0 -0.0753686653 2.6838768576 1.552633409 0 1.414826053 1.6142819957 1.3294408603 Gaussian 16 28-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] 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 0 456.67200959999974 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octa #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 butafenacil CONF7 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 50 35 19 19 19 16 16 16 16 16 16 14 14 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 1 1 1 0 0 0 0 0 0 2 2 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1610 A 1418 A 1418 2071 1610 122 122 3558.8019081431 50 50 50 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 -0.0639708455 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.729680 0.000000 10.796658 2.179963 0.000000 10.785082 2.166270 2.165192 0.000000 3.075899 10.009955 10.597408 10.046349 0.000000 5.653185 9.346532 10.328540 9.315437 2.648373 0.000000 6.396863 5.011940 5.163226 5.868246 6.667348 7.302883 0.000000 6.400089 5.721594 5.644078 4.883599 5.775939 5.698772 4.574958 0.000000 6.482691 10.932752 12.113355 11.190618 3.555171 2.254047 8.658222 7.844521 0.000000 4.189934 8.799304 9.696839 9.280887 2.256963 2.927673 5.499480 5.870752 3.413285 0.000000 5.967451 4.879129 4.905405 4.899516 5.804624 6.147151 2.284309 2.290810 7.947707 5.213567 0.000000 8.091867 2.906961 2.986105 3.628063 7.918624 7.948025 2.285589 4.054110 9.581463 6.865922 2.371024 0.000000 4.243960 10.948746 11.725281 11.027887 1.468167 2.376093 7.876875 6.928120 2.426209 2.757407 7.060073 9.069356 0.000000 4.523194 6.272909 6.318350 6.311008 4.613546 5.461492 2.700230 2.719068 7.174230 4.274593 1.444298 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5.173274 5.470811 4.937717 5.808064 6.872034 6.111037 5.981093 3.499868 2.104067 1.084231 7.233029 7.841451 7.793715 6.943101 5.549316 6.993784 3.385027 3.950260 6.061951 7.499518 7.447465 6.879824 7.076641 4.120934 4.142765 2.436686 0.000000 5.552769 7.607728 8.280407 7.224668 3.444384 2.478715 5.951045 3.283152 4.708039 3.782168 4.235945 6.159052 4.127471 3.813327 5.952087 5.382442 5.507278 4.545827 3.365086 3.018433 3.939102 4.991516 3.701611 4.735617 3.328118 4.384225 7.456406 4.983937 7.186633 2.810553 2.116833 1.083598 5.633026 6.189987 6.009929 5.302992 3.871793 5.190803 2.680408 5.229947 5.554347 7.864202 8.209778 7.468562 5.936412 3.553452 3.578100 3.079644 1.847844 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4055,-3.3726,-.4252;5.9519,1.6426,1.1282;6.8165,.0906,-.1351;5.9924,1.8846,-1.0241;-3.7724,-.3272,-.197;-3.2782,2.2747,-.1995;2.4198,-1.8599,1.742;1.5941,.1695,-2.2742;-4.9291,2.6943,1.2767;-2.699,.1504,1.7301;2.0068,-.8639,-.2718;4.0733,-.5583,.8499;-4.8965,.5637,.1165;.6961,-1.47,-.2995;4.4469,.3166,-.1479;2.8067,-1.1412,.8364;-5.7515,-.0392,1.2225;-5.657,.6814,-1.2035;-1.6666,-1.3091,.1518;-.3811,-.7657,.2122;2.3593,-.0156,-1.3366;3.661,.5967,-1.2072;-4.3691,1.9578,.4957;.5268,-2.7331,-.8529;-2.7663,-.4412,.6733;-1.8323,-2.5858,-.3971;4.8979,-.8694,2.0378;-.7425,-3.2996,-.8882;5.8075,.9878,-.0445;-2.6287,3.5324,.0987;-1.2702,3.5511,-.5234;-.7068,2.569,-1.2226;-5.2047,-.1014,2.1628;-6.6394,.576,1.3745;-6.0655,-1.0401,.92;-6.5025,1.3617,-1.0821;-5.0031,1.0602,-1.9909;-6.0331,-.302,-1.493;-.2376,.2194,.6379;3.97,1.2785,-1.9836;1.3783,-3.2744,-1.2468;4.7378,-1.9119,2.2992;5.9493,-.7283,1.8173;4.6014,-.2363,2.8751;-.885,-4.2925,-1.2946;-2.5583,3.6468,1.1848;-3.2501,4.3497,-.2818;-.7313,4.4799,-.3477;.2929,2.6774,-1.6282;-1.2171,1.6333,-1.4179; 0.2274433 0.0661485 0.0570103 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= 1418 RedAO= T EigKep= 1.07D-06 NBF= 1418 NBsUse= 1412 1.00D-06 EigRej= 8.77D-07 NBFU= 1412 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= 1544 1544 1544 1544 1544 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15730762078 -2094.21265639927 -0.055348778493 -2094.26818476388 -0.055528364614 -2094.26896148814 -0.000776724256 -2094.26907806140 -0.000116573259 -2094.26908692937 -0.000008867971 -2094.26908861304 -0.000001683675 -2094.26908866442 -0.000000051373 -2094.26908868657 -0.000000022153 -2094.26908868734 -0.000000000766 -2094.26908868717 0.000000000167 -2094.26908868739 -0.000000000221 -2094.26908869 12 2.086458540392e+03 -1.204091813659e+04 4.301446515366e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319409391 LenY= 11316815681 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. 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3.15559 3.16216 3.16530 3.17560 3.17820 3.18530 3.19218 3.19782 3.20828 3.21078 3.22042 3.22187 3.22475 3.23061 3.23269 3.23725 3.24604 3.25122 3.25311 3.25553 3.26081 3.26364 3.27179 3.28027 3.28818 3.29305 3.29841 3.30823 3.31384 3.32336 3.32878 3.33975 3.34306 3.34531 3.35975 3.36035 3.36816 3.37661 3.38304 3.39067 3.40088 3.40688 3.41947 3.42624 3.42741 3.42963 3.43842 3.44217 3.44376 3.45690 3.46279 3.46459 3.47460 3.48042 3.48529 3.49111 3.49726 3.50943 3.51451 3.52035 3.52476 3.53836 3.54344 3.55222 3.55610 3.56552 3.56809 3.57724 3.58352 3.58637 3.59075 3.60842 3.61692 3.62422 3.62873 3.63048 3.63417 3.64539 3.64652 3.65659 3.66057 3.66266 3.67076 3.68028 3.68688 3.69347 3.70476 3.71547 3.71629 3.72129 3.72560 3.73805 3.74309 3.75743 3.76290 3.77503 3.78835 3.79274 3.80023 3.80285 3.81174 3.81838 3.82641 3.83020 3.83245 3.84991 3.85387 3.85934 3.87199 3.88753 3.89063 3.89815 3.91957 3.92135 3.93437 3.94544 3.95433 3.96154 3.98302 3.98709 4.00965 4.01465 4.02627 4.03232 4.03782 4.04859 4.06641 4.07080 4.08434 4.09018 4.10928 4.11369 4.11720 4.12775 4.12943 4.14124 4.14238 4.15006 4.16688 4.18091 4.19111 4.20885 4.21245 4.22268 4.23319 4.24149 4.24832 4.25641 4.27056 4.27750 4.28975 4.29726 4.30745 4.31546 4.32625 4.32871 4.33361 4.33750 4.34070 4.34611 4.34988 4.35591 4.35705 4.36778 4.37476 4.37865 4.38767 4.39908 4.40185 4.40447 4.41202 4.41843 4.42586 4.43701 4.44051 4.44612 4.44871 4.46000 4.46346 4.47429 4.47725 4.49309 4.50383 4.50867 4.51273 4.53560 4.54444 4.55738 4.56457 4.57016 4.57637 4.57909 4.58317 4.58913 4.60211 4.60656 4.61441 4.62379 4.63152 4.64213 4.64422 4.65651 4.66598 4.67024 4.68183 4.68701 4.70014 4.70433 4.71300 4.72383 4.72701 4.73421 4.73466 4.73968 4.74338 4.75108 4.75457 4.77240 4.78937 4.80505 4.80815 4.81040 4.82296 4.83642 4.83888 4.86004 4.86258 4.86381 4.86982 4.87795 4.89197 4.92010 4.92608 4.95081 4.95622 4.97393 4.98938 4.99715 5.01287 5.02972 5.07911 5.08636 5.11370 5.11751 5.12520 5.12723 5.13584 5.14536 5.15031 5.17137 5.18891 5.20345 5.21913 5.22157 5.23619 5.24288 5.25666 5.27215 5.28003 5.28434 5.29952 5.30676 5.32029 5.36040 5.37757 5.37892 5.39447 5.40263 5.40897 5.43398 5.44234 5.45286 5.46629 5.49036 5.49136 5.49639 5.51900 5.55200 5.55370 5.55952 5.56608 5.59942 5.60558 5.62569 5.63997 5.64188 5.65217 5.65324 5.66092 5.68598 5.69353 5.70918 5.71608 5.73743 5.75628 5.76730 5.77358 5.78267 5.80657 5.80970 5.81646 5.82663 5.83008 5.84600 5.85070 5.87334 5.89292 5.89662 5.91540 5.92362 5.92778 5.96599 5.98528 6.00962 6.03424 6.04126 6.05528 6.05909 6.08857 6.09489 6.12110 6.16498 6.20813 6.27123 6.27678 6.33340 6.34695 6.36581 6.38279 6.38420 6.43361 6.45361 6.50421 6.51097 6.51681 6.53649 6.55439 6.55979 6.56589 6.57447 6.57879 6.58681 6.59447 6.61661 6.61880 6.62272 6.64879 6.70628 6.70939 6.72092 6.72379 6.74277 6.77589 6.82510 6.82754 6.85960 6.89041 6.89277 6.92362 6.94450 6.95282 6.96433 7.04489 7.05772 7.09549 7.10855 7.12209 7.13086 7.15234 7.16141 7.17402 7.19282 7.20453 7.21980 7.23302 7.23982 7.24204 7.24724 7.26693 7.27504 7.28814 7.29440 7.31292 7.31496 7.31566 7.33117 7.33636 7.34147 7.34459 7.34931 7.35738 7.35976 7.36502 7.38376 7.39379 7.41097 7.41908 7.43537 7.43733 7.43972 7.44973 7.46564 7.47665 7.47968 7.49168 7.51104 7.53161 7.55035 7.58752 7.60032 7.60312 7.62905 7.64183 7.65298 7.65586 7.65925 7.67447 7.69113 7.70011 7.70736 7.71472 7.71983 7.75868 7.78157 7.80507 7.81232 7.83729 7.85709 7.86368 7.89147 7.90749 7.92791 7.93385 7.94625 7.97781 7.98056 7.98211 7.99731 8.01200 8.02543 8.06599 8.07497 8.08019 8.09948 8.10938 8.12794 8.13944 8.15937 8.18500 8.19048 8.20627 8.24328 8.26927 8.27984 8.32036 8.34192 8.35706 8.37609 8.40125 8.45981 8.51333 8.53926 8.56267 8.61133 8.65391 8.65712 8.75418 8.78197 8.96878 9.06157 9.14703 9.37691 10.08462 10.48302 10.55340 10.58329 10.64355 10.81780 10.93486 11.10183 11.35613 11.49602 11.60865 14.39721 14.40769 14.42231 14.43639 14.44850 14.46063 14.47401 14.47859 14.48439 14.48750 14.50023 14.50955 14.58167 14.61498 14.67442 14.68726 14.69377 14.70135 14.78589 14.80427 14.84548 14.88010 14.94358 14.99969 15.09033 15.10381 15.10501 15.13229 15.22393 15.26336 19.27290 19.29475 19.31305 19.32569 19.34050 19.34431 19.35980 19.38303 19.40020 19.42476 19.44600 19.45265 19.62834 19.83214 19.86480 24.05060 24.13564 24.29293 24.36370 24.37952 24.42979 24.50545 24.51760 24.54755 24.94261 24.98341 25.09104 25.15994 25.18120 25.23841 25.37054 25.41518 25.71214 25.78588 25.80394 26.17989 27.07469 28.41092 36.10122 36.19693 50.25260 50.29261 50.46877 50.49004 50.50610 50.51066 66.98912 67.01985 67.04217 216.10236 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 50 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.380231 -0.468222 -0.449524 -0.531104 -0.316388 -0.461235 -0.833374 -0.783135 -0.818259 -0.713240 -0.247582 -0.926695 0.083801 0.630456 0.089283 1.173504 -0.245398 -0.373402 0.125028 -0.695439 0.865500 -0.172031 0.748215 -0.094738 0.239547 0.179465 -0.173988 -0.100916 1.962680 0.219516 -0.454990 -0.244976 0.181486 0.165464 0.168582 0.175589 0.183575 0.175854 0.191346 0.168358 0.174477 0.179306 0.174375 0.164283 0.166247 0.179479 0.172783 0.155080 0.177416 0.214172 -0.00000 5.2096 -0.6130 -1.8181 5.5517 -168.5345 -181.9038 -207.1559 1.8018 18.7285 2.6267 17.3303 3.9609 -21.2912 1.8018 18.7285 2.6267 88.9056 37.3603 21.2349 49.8474 -72.0423 -26.6090 60.0023 -0.4032 -37.9758 35.1702 -15729.2648 -4086.4851 -1512.8812 176.5503 549.8059 71.6607 76.8355 99.8853 18.7066 -3666.5504 -2944.1508 -1016.8023 -237.1233 49.1072 90.3373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-03-28T00:00:00.000 0 Single Point butafenacil CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.2690887 RMSD=2.897e-09 Dipole=-2.0280656,-0.1912358,0.7880756 Quadrupole=13.7205214,2.8181976,-16.538719,-1.0910526,12.9881142,-2.7157194 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.5116943805 -3.4491870348 0.4363203926 0 -5.8321766111 1.6298846292 -0.9853439101 0 -6.6734789681 0.1318306005 0.3564016601 0 -5.8002818027 1.9438211158 1.1578202186 0 3.9064093288 -0.4179629768 0.0942197685 0 3.4427766125 2.1885919689 0.0249812542 0 -2.3627217617 -1.9355874151 -1.5934848769 0 -1.384063236 0.2155209041 2.3238099771 0 5.0498436853 2.5379729257 -1.5164456171 0 2.7768718 0.008857262 -1.8125705547 0 -1.8732699136 -0.8785000979 0.3714762849 0 -3.9712026912 -0.5841428254 -0.6933171491 0 5.0299948657 0.4477303192 -0.2847871469 0 -0.5695038529 -1.4999103059 0.3777575214 0 -4.3021659309 0.328044994 0.2859194977 0 -2.711710364 -1.1823397695 -0.700654853 0 5.8417942056 -0.202482945 -1.3966236386 0 5.8340894253 0.5995034699 1.0055890595 0 1.7791448841 -1.3841591016 -0.1539433747 0 0.4987161483 -0.8267262279 -0.1914669289 0 -2.1812963372 0.0091002494 1.4178576296 0 -3.4792997717 0.6332783026 1.3096397235 0 4.5068151501 1.8349676894 -0.6936318594 0 -0.3969917717 -2.7460403095 0.9675416887 0 2.8713525425 -0.5481047467 -0.7391288574 0 1.947636333 -2.6438994386 0.4319802709 0 -4.837339404 -0.924078623 -1.8431200738 0 0.8661275481 -3.3271179768 0.9814072701 0 -5.6575112934 1.0126748411 0.2034685587 0 2.7986410481 3.4438690196 -0.2944055001 0 1.4611981584 3.5005116347 0.3697686895 0 0.9093186356 2.5493996952 1.1191998328 0 5.264180323 -0.2888768914 -2.31630112 0 6.7313261477 0.3960032504 -1.5974286341 0 6.1536971484 -1.1966582205 -1.0707589665 0 6.6830774976 1.2646044504 0.8344927146 0 5.2104796711 1.0125345145 1.8002874361 0 6.2078739413 -0.3784389939 1.3157877827 0 0.3530529807 0.1453579393 -0.6452716234 0 -3.75507698 1.3443074678 2.0721111151 0 -1.2416056371 -3.2630346011 1.4064054534 0 -4.6979378181 -1.9766201047 -2.0742660713 0 -5.8793518872 -0.7624455335 -1.5940128729 0 -4.5607271855 -0.3230179078 -2.7102431371 0 1.0101345316 -4.3076839226 1.416208005 0 2.694474619 3.5230312614 -1.3809459211 0 3.441472432 4.265440701 0.0383718503 0 0.9277406141 4.4296418234 0.1802211179 0 -0.0753686653 2.6838768576 1.552633409 0 1.414826053 1.6142819957 1.3294408603