Gaussian 16 GINC-DEPAZ06 VALENTIN Optimization Lambdacyhalothrin/ CONF139 octanol EM64L-G16RevC.01 22-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0527,2.4171,-3.4167;-1.1143,-1.1699,-1.9297;.0049,-.3748,-3.584;-2.1414,-.4192,-3.6654;1.1507,1.5676,.333;2.0462,3.555,.7889;.6409,-3.5909,.995;3.3968,1.0432,2.8286;-1.5016,2.9405,1.1278;-1.4211,2.7311,-.3503;-.2808,3.4383,.375;-2.4367,4.0246,1.6076;-1.4155,1.7775,2.0855;-1.2833,1.3909,-.9425;1.0774,2.8886,.525;-1.1577,1.1563,-2.242;2.4322,.9542,.3979;-1.1007,-.2082,-2.8518;2.2571,-.473,-.051;2.9619,1.0239,1.7656;1.5198,-1.357,.7307;2.7932,-.8741,-1.2641;1.32,-2.6534,.2797;2.5963,-2.1799,-1.6956;1.8595,-3.0688,-.9344;-.301,-3.2015,1.9149;-.1487,-3.6247,3.2251;-1.4074,-2.4561,1.5295;-1.1215,-3.2988,4.1609;-2.3656,-2.1271,2.476;-2.2271,-2.5458,3.7933;-2.0008,3.4195,-.9571;-.2468,4.5113,.2278;-3.4428,3.6242,1.746;-2.1034,4.4289,2.5649;-2.5021,4.8519,.9;-.7518,.9753,1.7733;-1.0699,2.1221,3.0612;-2.4083,1.3455,2.2234;-1.335,.5316,-.2855;3.1406,1.4691,-.2576;1.1146,-1.0372,1.6841;3.3614,-.1778,-1.8677;3.0149,-2.5045,-2.6388;1.7027,-4.0858,-1.2713;.7178,-4.2088,3.5085;-1.5267,-2.1439,.5005;-1.0082,-3.633,5.1839;-3.2298,-1.5487,2.1763;-2.9811,-2.2916,4.5263; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097693/Gau-32169.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097693/" chk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octanol/C #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 Lambdacyhalothrin/ CONF139 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 14 12 12 12 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 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 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7265 1.3324 1.3365 1.3378 1.3368 1.4222 1.2051 1.3608 1.373 1.1486 1.495 1.5181 1.51 1.5091 1.5253 1.4717 1.0855 1.4728 1.0836 1.0916 1.0913 1.0906 1.0869 1.091 1.0915 1.3264 1.0829 1.4956 1.5063 1.4684 1.0939 1.3915 1.3857 1.387 1.0841 1.3892 1.0825 1.392 1.3829 1.0818 1.0828 1.3852 1.3887 1.3887 1.0827 1.3864 1.0819 1.3873 1.0821 1.3891 1.0822 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 117.9728 119.9447 116.6211 121.09 114.8455 121.4323 112.7692 122.0386 115.7898 122.9282 111.7789 113.7425 124.6571 114.6614 124.3834 114.7033 110.7657 110.346 110.8275 112.0608 107.829 107.7758 107.8427 114.9225 110.0106 109.4701 107.2514 107.4319 107.469 124.3436 118.2949 117.2924 122.2625 113.8768 123.8595 122.9022 112.737 124.3596 106.878 110.3068 110.6807 111.3732 110.0384 107.5935 107.3163 107.3999 112.0829 106.8955 111.6321 111.2404 119.7463 119.3546 120.8562 119.175 120.3055 120.5173 119.2854 120.3289 120.3855 123.0169 116.5049 120.4434 120.5818 119.868 119.5482 119.6526 119.7073 120.6394 118.1422 120.8532 120.9392 119.252 120.028 120.7186 119.2457 120.4445 120.3067 120.4704 119.4195 120.1094 120.4615 119.3224 120.2128 119.6265 120.2234 120.1487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 7 7 -1 -2 178.7852 estimate D2E/DX2|estimate D2E/DX2 181.7676 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -2.3679 177.2469 -171.7767 67.0012 -51.9574 25.444 -156.6945 -123.1056 59.8077 -142.5932 3.4955 1.285 147.3737 139.5228 -2.8213 -1.9981 -144.3421 87.7945 -152.8355 -32.3121 156.1447 -84.4854 36.038 -59.0105 60.3594 -179.1172 34.7886 155.9363 -86.1849 -37.83 83.3177 -158.8035 179.9303 -58.922 58.9568 2.0371 144.0056 -138.7964 3.172 -177.3621 5.7509 -104.2326 78.8805 35.9216 -140.9653 54.3058 -126.0864 -18.8886 160.7191 -162.119 17.4887 3.4468 -176.1261 -179.6376 0.7895 176.8186 56.3915 -62.9212 -3.5702 -123.9973 116.69 -67.2069 110.433 53.3365 -129.0236 172.5614 -9.7988 177.3858 -3.1395 -0.2179 179.2568 -178.0683 2.0906 -0.4553 179.7035 178.3122 0.532 -1.1614 -178.9416 0.826 -179.6859 -179.3329 0.1552 -178.0889 1.6026 -0.1687 179.5227 -0.518 179.7935 179.9923 0.3038 -176.9082 2.6577 0.1759 179.7418 177.4011 -1.9603 0.3962 -178.9652 -0.6816 179.6373 179.7556 0.0745 -0.4705 -179.8191 178.8918 -0.4568 0.6091 -179.8138 -179.712 -0.1349 -0.0266 -179.6041 179.3161 -0.2613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3411.5401531360 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= 804 RedAO= T EigKep= 1.19D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.93D-07 NBFU= 801 Berny optimization. local minimum Step number 32 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00244 0.00273 0.00635 0.00649 0.00995 0.01119 0.01721 0.01794 0.01856 0.01981 0.02050 0.02169 0.02211 0.02218 0.02240 0.02242 0.02248 0.02252 0.02254 0.02260 0.02260 0.02264 0.02277 0.02290 0.02302 0.02347 0.02412 0.02444 0.02488 0.02562 0.03328 0.03561 0.04074 0.04527 0.05176 0.05476 0.05647 0.05849 0.05979 0.06133 0.07449 0.08027 0.08904 0.09142 0.09910 0.10480 0.10934 0.11105 0.11509 0.13202 0.13550 0.15331 0.15878 0.15952 0.15989 0.15999 0.16002 0.16003 0.16011 0.16015 0.16025 0.16029 0.16050 0.16094 0.16222 0.16315 0.16659 0.18167 0.19456 0.20485 0.20778 0.21881 0.22003 0.22112 0.22637 0.22946 0.23558 0.24015 0.24128 0.24498 0.24835 0.24896 0.24961 0.25358 0.25518 0.26234 0.26361 0.27115 0.28807 0.30051 0.31143 0.31471 0.31957 0.32814 0.33313 0.34047 0.34386 0.34620 0.34674 0.34707 0.34720 0.34813 0.35157 0.35316 0.35567 0.35578 0.35658 0.35668 0.35690 0.35718 0.35747 0.35755 0.35773 0.35795 0.35912 0.36216 0.36584 0.36926 0.40746 0.41339 0.43239 0.43293 0.43795 0.46186 0.47254 0.47449 0.47720 0.47876 0.48028 0.48141 0.48464 0.49668 0.51092 0.55605 0.56127 0.58201 0.58458 0.60673 0.68250 0.98678 1.02596 1.22825 1.35781 -2.62238681e-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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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-3.11048 0.02314 -0.00343 3.13020 -3.11519 0.02142 0.00739 -3.13919 0.01192 3.13780 -3.12170 0.00419 3.12379 -0.00412 -0.01313 -3.14105 -0.00375 3.12385 -3.12968 -0.00208 -3.11818 0.03244 -0.00710 -3.13967 3.11721 -0.02452 0.00603 -3.13571 0.00102 -3.13906 3.13341 -0.00667 0.00113 -3.14075 -3.14031 0.00099 0.00597 -3.13899 -3.13715 0.00108 -0.00706 3.13790 3.13483 -0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001036 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.849181e-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 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7544 1.347 1.3569 1.3572 1.3538 1.4465 1.2144 1.3785 1.397 1.1521 1.5041 1.5349 1.5183 1.5168 1.5478 1.4751 1.0851 1.4754 1.0827 1.0947 1.0942 1.0929 1.0874 1.0939 1.0936 1.3316 1.0828 1.5019 1.5138 1.4735 1.0917 1.3971 1.3908 1.3893 1.0814 1.3981 1.0837 1.398 1.3888 1.084 1.0837 1.3904 1.3911 1.395 1.0838 1.3944 1.0827 1.3955 1.0843 1.3954 1.0843 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.5276 118.2371 116.5976 121.0623 114.7324 120.8886 113.0323 122.8864 115.9995 122.0911 111.2942 113.7481 124.6743 115.3146 123.927 115.0347 110.6189 109.9176 110.4545 111.8783 108.0773 108.1447 108.2564 113.9245 109.6543 109.4372 107.6367 108.1427 107.8598 124.8751 118.6698 116.4501 122.484 113.2885 124.2251 123.3675 113.2636 123.3213 106.5124 109.4586 109.8496 111.703 111.2432 108.0616 106.9819 106.9506 112.0139 106.2612 111.9661 112.2866 118.3648 120.6478 120.9588 119.2851 119.9718 120.7341 118.9845 120.4369 120.577 123.0646 116.4332 120.5015 120.7608 119.7649 119.4682 119.4978 119.1412 121.3562 119.379 119.0226 121.5758 118.9684 119.5317 121.4978 118.9859 119.5618 121.4523 120.2624 119.5694 120.1682 120.2554 119.5693 120.1753 119.9501 120.0175 120.0321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 7 -1 178.8406 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -0.4712 178.9962 -166.7766 72.3059 -46.1924 6.0991 -173.6252 -91.1283 90.5749 -143.8957 4.1991 0.4353 148.5301 140.1817 -3.0344 -0.8522 -144.0683 87.863 -152.9674 -32.2987 156.6373 -84.193 36.4757 -59.2657 59.904 -179.4273 35.8624 156.5539 -85.3223 -37.0119 83.6796 -158.1966 -178.6482 -57.9566 60.1672 0.6572 142.154 -138.3328 3.1641 -175.3016 5.5536 -102.1291 78.7261 35.9618 -143.183 50.5566 -129.9867 -21.8394 157.6173 -164.7777 14.679 3.4092 -179.2703 -177.4288 -0.1084 -177.2583 62.5582 -56.889 5.1775 -115.006 125.5468 -54.0579 124.0118 65.4111 -116.5192 -173.7421 4.3276 177.3134 -1.6052 -0.75 -179.6687 -178.2163 1.3272 -0.197 179.3465 -178.4867 1.2268 0.4235 -179.863 0.6826 179.783 -178.8603 0.2402 178.9789 -0.2372 -0.753 -179.9691 -0.2142 178.984 -179.3172 -0.119 -178.6586 1.8581 -0.4067 -179.8901 178.6034 -1.405 0.3454 -179.663 0.0583 -179.8548 179.531 -0.382 0.065 -179.9517 -179.9265 0.0569 0.3423 -179.8506 -179.7452 0.0619 -0.4047 179.7882 179.612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0622087597 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0527,2.4171,-3.4167;-1.1143,-1.1699,-1.9297;.0049,-.3748,-3.584;-2.1414,-.4192,-3.6654;1.1507,1.5676,.333;2.0462,3.555,.7889;.6409,-3.5909,.995;3.3968,1.0432,2.8286;-1.5016,2.9405,1.1278;-1.4211,2.7311,-.3503;-.2808,3.4383,.375;-2.4367,4.0246,1.6076;-1.4155,1.7775,2.0855;-1.2833,1.3909,-.9425;1.0774,2.8886,.525;-1.1577,1.1563,-2.242;2.4322,.9542,.3979;-1.1007,-.2081,-2.8517;2.2571,-.473,-.051;2.9619,1.0239,1.7656;1.5198,-1.357,.7307;2.7932,-.8741,-1.2641;1.32,-2.6534,.2797;2.5963,-2.1799,-1.6956;1.8595,-3.0688,-.9344;-.301,-3.2015,1.9149;-.1487,-3.6247,3.2251;-1.4074,-2.4561,1.5295;-1.1215,-3.2988,4.1609;-2.3656,-2.1271,2.476;-2.2271,-2.5458,3.7933;-2.0008,3.4195,-.9571;-.2468,4.5113,.2278;-3.4428,3.6242,1.746;-2.1034,4.4289,2.5649;-2.5021,4.8519,.9;-.7518,.9753,1.7734;-1.0699,2.1221,3.0612;-2.4083,1.3455,2.2234;-1.335,.5316,-.2855;3.1406,1.4691,-.2576;1.1146,-1.0372,1.6841;3.3614,-.1778,-1.8677;3.0149,-2.5045,-2.6388;1.7027,-4.0858,-1.2713;.7178,-4.2088,3.5085;-1.5267,-2.1439,.5005;-1.0082,-3.633,5.1839;-3.2298,-1.5487,2.1763;-2.9812,-2.2916,4.5263; 0.000000 3.883475 0.000000 2.990146 2.149763 0.000000 3.048282 2.151968 2.148270 0.000000 4.431386 4.212386 4.519849 5.547349 0.000000 5.346476 6.301101 6.223526 7.291850 2.226960 0.000000 7.643773 4.182804 5.631589 6.286454 5.225757 7.285701 0.000000 7.790313 6.920161 7.391656 8.659192 3.398172 3.506257 5.694878 0.000000 4.596530 5.137455 5.954959 5.888299 3.090481 3.616479 6.875134 5.521457 0.000000 3.104401 4.219688 4.704935 4.629593 2.904250 3.741464 6.784447 6.013820 1.495018 0.000000 4.002008 5.219353 5.504088 5.887917 2.355900 2.366334 7.116417 5.028004 1.518148 1.525326 0.000000 5.453749 6.422126 7.229701 6.902135 4.531106 4.581167 8.236707 6.664054 1.509955 2.556968 2.551684 0.000000 5.551135 4.989909 6.228375 6.198810 3.114549 4.101680 5.851282 4.924344 1.509068 2.615793 2.640363 2.514159 0.000000 2.688505 2.749626 3.428458 3.380382 2.753653 4.332035 5.681058 6.020380 2.595229 1.471665 2.633036 3.843177 3.055442 0.000000 4.505153 5.224916 5.355676 6.233884 1.336808 1.205137 6.511129 3.753874 2.648987 2.652040 1.472850 3.848592 3.143892 3.157428 0.000000 1.726473 2.347421 2.344503 2.340118 3.482599 5.020417 6.020669 6.816614 3.828457 2.475427 3.581230 4.968138 4.379416 1.326430 3.956291 0.000000 5.369897 4.744187 4.849095 6.270139 1.422223 2.658205 4.921723 2.616569 4.466853 4.308698 3.678503 5.881934 4.281393 3.973950 2.365024 4.460607 0.000000 2.685794 1.332390 1.336477 1.337781 4.285450 6.108880 5.410479 7.352486 5.090357 3.872851 4.937714 6.291833 5.330878 2.497093 5.073059 1.495595 4.938896 0.000000 5.534957 3.921997 4.191026 5.693341 2.352807 4.120019 3.664374 3.448063 5.212421 4.887207 4.681926 6.709055 4.808015 4.099195 3.608792 4.372181 1.506320 4.380585 0.000000 6.701820 5.923114 6.270454 7.590913 2.372401 2.863422 5.222745 1.148630 4.899251 5.157705 4.275258 6.178524 4.453236 5.048768 2.927028 5.748829 1.468357 6.272358 2.457076 0.000000 6.169512 3.748505 4.677224 5.797362 2.974575 4.940530 2.415035 3.699348 5.268344 5.150720 5.134567 6.736857 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6.819871 4.962970 2.494566 4.298133 0.000000 8.854579 6.453744 8.430271 8.148105 6.593980 8.174134 5.252601 7.123808 5.646881 6.432073 6.921333 6.113043 4.308388 6.200448 7.215271 7.266107 7.244264 7.479719 7.029125 7.061455 5.813171 8.227553 6.043885 8.378156 7.402334 3.855836 3.401338 3.400860 2.153236 2.153360 1.084171 7.178134 7.811382 5.604825 6.235869 7.145668 4.327710 4.419559 3.513590 5.294303 8.314612 4.888350 9.162199 9.408160 7.796458 4.308891 4.307218 2.482731 2.483062 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8079,-1.5268,-1.0002;-.0641,-2.0479,-1.4502;1.3077,-3.1758,-.1974;1.5917,-3.1305,-2.3496;.9093,.8058,1.4852;2.3899,1.9162,2.769;-3.3085,-1.3208,-.3863;-1.1324,2.2107,3.8127;1.8376,2.6783,-.7716;2.4345,1.3089,-.9466;2.6023,2.0502,.4017;2.5572,3.8262,-1.457;.335,2.8746,-.7059;1.6157,.0885,-1.0734;1.9839,1.6089,1.6665;2.1003,-1.1499,-1.1404;.2286,.2888,2.6521;1.2339,-2.3681,-1.2853;-.6901,-.8103,2.1627;-.522,1.3761,3.3044;-1.5965,-.5124,1.1421;-.6029,-2.0943,2.6898;-2.4095,-1.5207,.6395;-1.4427,-3.0921,2.1858;-2.3421,-2.8145,1.1647;-3.312,-.0809,-1.0298;-4.1478,.9275,-.5629;-2.5031,.1022,-2.1465;-4.1653,2.153,-1.2291;-2.5293,1.3307,-2.8058;-3.3554,2.3574,-2.3469;3.372,1.2647,-1.4913;3.5896,2.4565,.5814;2.1861,3.941,-2.4804;2.3765,4.7641,-.9231;3.6366,3.6609,-1.5028;-.1928,2.0715,-.197;.1083,3.8061,-.1792;-.066,2.9565,-1.7201;.5391,.1889,-1.1309;.9586,-.095,3.3674;-1.6471,.4903,.7402;.1106,-2.3186,3.474;-1.383,-4.0981,2.5851;-2.986,-3.5843,.7557;-4.7628,.7495,.3115;-1.8687,-.7072,-2.4851;-4.8116,2.947,-.8719;-1.9032,1.4835,-3.6778;-3.3703,3.3123,-2.8602; 0.1518629 0.1288502 0.1158960 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= 826 826 826 826 826 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.42D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 4.46323628e-01 1.25452579e-01 -2.03021372e+00 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 7 6 6 6 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 1 0.001170029 0.010858675 -0.009726324 -0.000408434 -0.010749279 0.010780681 0.013667984 -0.003561226 -0.009252423 -0.013012028 -0.004642400 -0.011081758 -0.010820831 -0.006955680 -0.003081374 0.013393556 0.010429665 0.002870324 0.002085815 -0.012338270 -0.001776497 0.002580771 -0.000007026 0.007593193 -0.003872821 -0.000778322 0.005023195 -0.006679113 -0.002941989 -0.006055090 0.007068457 0.006762728 -0.000285691 -0.002389136 0.003480959 0.001006279 0.000954544 -0.003886570 0.002297522 -0.001917676 -0.002014835 0.004099307 -0.011269105 0.004683483 -0.001022496 -0.000564453 -0.002829893 0.004538366 0.010544252 -0.004956770 0.000567395 0.000290283 0.010709436 0.008251339 0.000233086 0.000754812 -0.000275224 0.000479801 0.000394724 -0.003112539 -0.001586624 0.001486387 0.005059028 0.003289968 0.002615526 -0.003339548 0.003148812 0.004891517 -0.005136189 0.001700924 -0.001276305 -0.004011364 0.000541218 -0.004500414 -0.002300671 -0.004440109 0.002671725 0.005467907 0.003352061 -0.003305650 0.002228568 -0.002072590 0.001661486 -0.004984177 0.000669324 -0.001369581 0.005016975 -0.003821308 0.002863742 -0.001398555 -0.003703870 0.001288118 0.003221285 0.000294333 -0.000252327 -0.000336469 0.001395721 -0.000526112 0.000355807 -0.001780887 -0.001279405 0.000207368 0.000970629 0.000408274 0.001937149 0.000112479 0.001141943 -0.001341317 0.001751603 0.000153334 -0.001710754 0.000708263 0.001120051 0.001658699 -0.001917759 -0.000434775 0.000097693 0.001489764 -0.000760565 -0.000804838 -0.001702234 0.001483321 0.000687773 -0.000229878 -0.000682603 -0.000733374 0.000320112 0.000848226 -0.000496124 0.000378850 -0.000410566 -0.001451989 -0.001086791 -0.000850257 0.000891824 0.001228165 -0.000175284 -0.001137356 0.001556427 0.000025151 -0.001404785 0.000248349 -0.000484470 0.001601192 -0.001288872 0.000798849 -0.000332451 -0.001061061 0.000438441 0.001130509 0.013667984 0.004442706 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.50148494950 -1928.50148710171 -0.000002152213 -1928.50148709840 0.000000003304 -1928.50148712556 -0.000000027158 -1928.50148712702 -0.000000001456 -1928.50148712759 -0.000000000575 -1928.50148712733 0.000000000266 -1928.50148712747 -0.000000000146 -1928.50148712737 0.000000000097 -1928.50148713 9 1.921695138857e+03 -1.142359937822e+04 4.125325423371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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) PT645744.700S 2023-05-22T21:53:31.000 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 N C C C 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 H 0.445238 -0.085054 -0.048420 -0.059167 0.188305 -0.291598 0.023558 -0.337346 -0.026521 -0.061868 -0.292889 -0.157915 -0.869760 -0.273139 -0.055655 -0.000730 0.220448 -0.027553 0.926114 -0.187014 0.689579 -0.372240 -1.434442 -0.089531 -0.447657 -0.576046 -0.105653 0.322319 -0.160138 0.012575 -0.222973 0.204744 0.208003 0.166950 0.169733 0.158973 0.145514 0.174825 0.173401 0.197495 0.251644 0.205268 0.156434 0.165195 0.164345 0.161234 0.173298 0.163408 0.157558 0.157152 -0.00000 -101.57462 -24.72974 -24.72438 -24.72345 -19.19288 -19.17172 -19.13178 -14.33433 -10.44864 -10.32569 -10.29231 -10.25913 -10.24993 -10.24096 -10.23320 -10.21522 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0.85458 0.85780 0.86384 0.86951 0.87771 0.87897 0.88491 0.88989 0.89619 0.90362 0.91342 0.91670 0.91789 0.91973 0.92326 0.93998 0.94457 0.95359 0.95874 0.96600 0.96791 0.97577 0.99029 0.99239 0.99584 1.00441 1.01109 1.01730 1.02131 1.02655 1.03656 1.03855 1.04177 1.04849 1.06183 1.06204 1.07109 1.07596 1.07913 1.08436 1.09072 1.10416 1.10745 1.11269 1.12071 1.12830 1.14228 1.14595 1.15595 1.16305 1.17568 1.18089 1.18499 1.19435 1.20447 1.21064 1.21697 1.23546 1.23671 1.25282 1.25846 1.26095 1.27680 1.29142 1.30047 1.31434 1.31512 1.32127 1.33885 1.34823 1.36647 1.37329 1.37528 1.38230 1.38531 1.39978 1.40648 1.40984 1.42782 1.43265 1.44284 1.44558 1.45235 1.46478 1.47327 1.47659 1.47895 1.48613 1.49293 1.49778 1.51005 1.51689 1.52198 1.52350 1.52483 1.53261 1.53838 1.54364 1.55142 1.55185 1.55819 1.56589 1.56958 1.57502 1.57781 1.58272 1.58610 1.58997 1.59861 1.60134 1.60693 1.61334 1.61921 1.62145 1.63806 1.64898 1.65331 1.65587 1.66149 1.66779 1.67307 1.67716 1.68063 1.68167 1.68938 1.69527 1.70492 1.70845 1.71524 1.72552 1.73447 1.73642 1.75212 1.75654 1.75836 1.76379 1.76954 1.77776 1.78916 1.79167 1.79739 1.80879 1.81430 1.81847 1.82642 1.83791 1.84250 1.85248 1.85801 1.87256 1.87597 1.88419 1.89050 1.89679 1.90358 1.90842 1.92359 1.92425 1.93127 1.93553 1.93907 1.94308 1.95277 1.96169 1.96597 1.97361 1.97906 1.98623 1.99321 1.99796 2.00747 2.00906 2.01817 2.02520 2.03084 2.03533 2.04335 2.04895 2.05603 2.06470 2.07818 2.08376 2.08626 2.10010 2.10330 2.10967 2.11677 2.11746 2.12413 2.13200 2.14511 2.14932 2.16658 2.18235 2.19528 2.19741 2.21511 2.23105 2.23441 2.24194 2.26209 2.27102 2.28911 2.29397 2.29966 2.32435 2.33493 2.34204 2.35347 2.36415 2.39173 2.41265 2.41818 2.42137 2.43060 2.44388 2.45059 2.46344 2.46638 2.48188 2.48477 2.49601 2.50785 2.51000 2.52459 2.53188 2.55192 2.56150 2.57886 2.58461 2.61522 2.62009 2.62852 2.65113 2.65705 2.66088 2.66528 2.67819 2.69191 2.71687 2.71741 2.72668 2.73446 2.74482 2.75065 2.75441 2.76407 2.76909 2.77102 2.77690 2.78094 2.78939 2.79083 2.79932 2.80028 2.80199 2.81249 2.81705 2.82350 2.82551 2.83342 2.84337 2.84600 2.85294 2.85408 2.87556 2.88301 2.89083 2.89406 2.89985 2.90328 2.90778 2.92208 2.93081 2.93671 2.94163 2.95231 2.95594 2.96749 2.97912 2.98178 2.98491 2.99780 3.01206 3.02775 3.03425 3.04669 3.06923 3.07871 3.09076 3.11129 3.11679 3.12278 3.13217 3.13829 3.15065 3.16339 3.16964 3.18343 3.19424 3.20189 3.22210 3.22986 3.25212 3.26819 3.29067 3.33390 3.33790 3.35263 3.35860 3.37816 3.38234 3.40580 3.43182 3.44449 3.45035 3.53306 3.54315 3.55097 3.55804 3.58225 3.60162 3.63484 3.63870 3.66610 3.67852 3.69866 3.70616 3.71686 3.73822 3.73953 3.74346 3.76330 3.77217 3.78363 3.79604 3.80960 3.82582 3.84739 3.86074 3.88939 3.90332 3.91955 3.95089 3.98903 4.00857 4.01547 4.02381 4.03376 4.03599 4.09886 4.10095 4.11316 4.13562 4.15196 4.15679 4.15894 4.17251 4.18481 4.19492 4.19879 4.26688 4.30893 4.37449 4.55471 4.57591 4.65566 4.70730 4.83806 4.85691 4.92379 4.96703 5.10458 5.14179 5.17252 5.23769 5.45463 5.47101 5.65084 5.88059 5.89145 6.32929 6.37838 6.38890 6.41288 6.43600 6.46892 6.50117 6.73330 6.81517 9.81449 23.52132 23.61863 23.64099 23.67756 23.79296 23.80750 23.87516 23.88514 23.94833 23.95699 23.96412 23.97731 23.98604 24.00308 24.02305 24.07702 24.07955 24.09205 24.09872 24.18386 24.19472 24.22036 24.34919 25.92277 26.21522 26.72377 35.87548 49.94126 49.99106 50.01550 66.75835 66.78205 66.83059 215.81456 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 N C C C 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 H 0.469718 -0.052857 -0.036142 -0.071261 0.151792 -0.295167 -0.072315 -0.309505 -0.129035 -0.065977 -0.213422 -0.160652 -0.786206 -0.096090 -0.086844 -0.045262 0.262396 -0.151267 0.624752 -0.381516 -0.064178 -0.514081 -0.530591 -0.035034 -0.016006 -0.205655 -0.179823 0.064890 -0.145058 -0.117741 -0.188455 0.206879 0.208523 0.168196 0.172701 0.160033 0.130654 0.173397 0.176255 0.197018 0.250360 0.218475 0.155831 0.166767 0.161958 0.163373 0.178110 0.165200 0.163710 0.159152 -0.00000 3.16731082e-01 5.71279791e-01 -1.95616507e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8051 1.4520 -4.9721 5.2420 -189.6293 -186.2592 -202.0873 4.7981 -2.2840 -35.3037 3.0293 6.3994 -9.4287 4.7981 -2.2840 -35.3037 57.5811 -46.6656 -111.1678 -10.1711 25.6924 -25.8912 26.4079 -90.4781 -47.6596 -5.2408 -6356.5578 -4648.3338 -4186.1108 -129.3720 -186.8302 64.4608 -217.0767 66.8150 -327.9165 -1782.4125 -1922.5336 -1587.0215 -105.7794 21.5700 -16.7275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.5014871 4.482E-9 2.817E-6 3.4019078,-0.5903851,-2.8115227,-15.9953408,-21.6119511,-3.1813828 C01 [X(C23H19Cl1F3N1O3)] -2.0517166 0.1433018 0.1522648 0.000000235 -0.000000075 0.000000620 -0.000000184 0.000001823 0.000002205 -0.000003141 0.000002160 0.000000904 -0.000005191 0.000000238 -0.000004448 -0.000001026 0.000006334 -0.000000150 0.000005321 0.000001858 0.000001877 -0.000005000 -0.000001234 0.000005944 -0.000000567 -0.000000147 0.000001069 -0.000005402 -0.000002761 0.000004381 0.000001888 0.000003379 0.000005445 0.000001613 0.000005030 -0.000004445 -0.000000399 0.000001288 -0.000000149 0.000002094 0.000001245 -0.000002611 0.000001884 -0.000005809 -0.000005881 -0.000005612 -0.000010410 -0.000001145 0.000001741 0.000003120 0.000000067 0.000000769 0.000003796 0.000004731 0.000008488 -0.000002639 0.000003366 -0.000003201 -0.000003791 -0.000000185 0.000001364 -0.000000940 -0.000004831 -0.000001104 0.000003901 0.000003962 0.000001624 -0.000003159 -0.000002117 0.000002460 -0.000001602 -0.000008283 0.000002411 0.000003317 0.000002209 -0.000004198 -0.000001613 0.000005340 0.000006377 0.000001884 -0.000008634 -0.000001556 0.000000657 0.000003818 -0.000000200 0.000000091 0.000001403 0.000002621 -0.000000943 -0.000000198 0.000000201 -0.000000517 0.000001598 -0.000002242 0.000000821 -0.000002462 -0.000000895 -0.000001966 -0.000000810 0.000000605 0.000000431 0.000000032 0.000000634 -0.000000204 -0.000000301 0.000000266 -0.000000159 0.000000222 0.000000649 -0.000000026 -0.000000182 -0.000002978 0.000000944 0.000001830 0.000001081 -0.000000198 0.000000016 0.000000996 0.000000664 0.000000975 -0.000003104 -0.000002526 -0.000000259 -0.000000153 -0.000000850 -0.000000706 0.000000764 -0.000001316 -0.000002138 -0.000000440 0.000000237 0.000000642 -0.000000584 -0.000001139 0.000000123 -0.000000179 0.000000055 -0.000000891 0.000000209 0.000000063 -0.000000500 0.000000764 0.000000404 -0.000001330 -0.000000139 0.000000207 0.000000021 0.000000344 0.000000337 -0.000000509 0.000000091 -0.000000264 0.000000365 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2256,2.2805,-3.3213;-1.0493,-1.3309,-1.7745;.1906,-.4778,-3.3423;-1.9526,-.6652,-3.6355;1.1642,1.5232,.3848;2.0152,3.5903,.6603;.2922,-3.4762,.6307;3.4525,.9913,2.8424;-1.4978,2.7672,1.2945;-1.5011,2.5501,-.1938;-.344,3.342,.4615;-2.4697,3.802,1.8328;-1.2672,1.6145,2.2531;-1.2941,1.2262,-.8105;1.0512,2.8656,.5185;-1.2007,1.0025,-2.1198;2.4861,.9361,.402;-1.0053,-.3641,-2.7114;2.3313,-.4869,-.0905;3.026,.9828,1.7722;1.405,-1.3139,.5498;3.0652,-.9439,-1.1799;1.2069,-2.6055,.0779;2.8674,-2.2531,-1.629;1.9432,-3.0844,-1.0097;-.5583,-2.9952,1.6291;-.1733,-3.0981,2.9612;-1.7883,-2.4562,1.266;-1.0415,-2.6408,3.9527;-2.6491,-2.0032,2.2651;-2.2764,-2.0906,3.607;-2.1499,3.2032,-.7683;-.375,4.4128,.3044;-3.4378,3.3335,2.0373;-2.0948,4.2289,2.7679;-2.6297,4.6181,1.1237;-.5553,.8761,1.8918;-.8919,1.998,3.2063;-2.2162,1.1064,2.4463;-1.2234,.3585,-.1667;3.1542,1.5081,-.2448;.8391,-.9404,1.3922;3.7739,-.2918,-1.6769;3.4301,-2.6211,-2.4792;1.7705,-4.0953,-1.3599;.7935,-3.522,3.2066;-2.0572,-2.3967,.2188;-.75,-2.7142,4.9945;-3.6104,-1.5821,1.9928;-2.947,-1.7342,4.3807; Gaussian 16 GINC-DEPAZ06 VALENTIN Optimization Lambdacyhalothrin/ CONF139 octanol EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2256,2.2805,-3.3213;-1.0493,-1.3309,-1.7745;.1906,-.4778,-3.3423;-1.9526,-.6652,-3.6355;1.1642,1.5232,.3848;2.0152,3.5903,.6603;.2922,-3.4762,.6307;3.4525,.9913,2.8424;-1.4978,2.7672,1.2945;-1.5011,2.5501,-.1938;-.344,3.342,.4615;-2.4697,3.802,1.8328;-1.2672,1.6145,2.2531;-1.2941,1.2262,-.8105;1.0512,2.8656,.5185;-1.2007,1.0025,-2.1198;2.4861,.9361,.402;-1.0053,-.3641,-2.7114;2.3313,-.4869,-.0905;3.026,.9828,1.7722;1.405,-1.3139,.5498;3.0652,-.9439,-1.1799;1.2069,-2.6055,.0779;2.8674,-2.2531,-1.629;1.9432,-3.0844,-1.0097;-.5583,-2.9952,1.6291;-.1733,-3.0981,2.9612;-1.7883,-2.4562,1.266;-1.0415,-2.6408,3.9527;-2.6491,-2.0032,2.2651;-2.2764,-2.0906,3.607;-2.1499,3.2032,-.7683;-.375,4.4128,.3044;-3.4378,3.3335,2.0373;-2.0948,4.2289,2.7679;-2.6297,4.6181,1.1237;-.5553,.8761,1.8918;-.8919,1.998,3.2063;-2.2162,1.1064,2.4463;-1.2234,.3585,-.1667;3.1542,1.5081,-.2448;.8391,-.9404,1.3922;3.7739,-.2918,-1.6769;3.4301,-2.6211,-2.4792;1.7705,-4.0953,-1.3599;.7935,-3.522,3.2066;-2.0572,-2.3967,.2188;-.75,-2.7142,4.9945;-3.6104,-1.5821,1.9928;-2.947,-1.7342,4.3807; Optimization Lambdacyhalothrin/ CONF139 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 14 12 12 12 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octanol/CONF139/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 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7544 1.347 1.3569 1.3572 1.3538 1.4465 1.2144 1.3785 1.397 1.1521 1.5041 1.5349 1.5183 1.5168 1.5478 1.4751 1.0851 1.4754 1.0827 1.0947 1.0942 1.0929 1.0874 1.0939 1.0936 1.3316 1.0828 1.5019 1.5138 1.4735 1.0917 1.3971 1.3908 1.3893 1.0814 1.3981 1.0837 1.398 1.3888 1.084 1.0837 1.3904 1.3911 1.395 1.0838 1.3944 1.0827 1.3955 1.0843 1.3954 1.0843 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.5276 118.2371 116.5976 121.0623 114.7324 120.8886 113.0323 122.8864 115.9995 122.0911 111.2942 113.7481 124.6743 115.3146 123.927 115.0347 110.6189 109.9176 110.4545 111.8783 108.0773 108.1447 108.2564 113.9245 109.6543 109.4372 107.6367 108.1427 107.8598 124.8751 118.6698 116.4501 122.484 113.2885 124.2251 123.3675 113.2636 123.3213 106.5124 109.4586 109.8496 111.703 111.2432 108.0616 106.9819 106.9506 112.0139 106.2612 111.9661 112.2866 118.3648 120.6478 120.9588 119.2851 119.9718 120.7341 118.9845 120.4369 120.577 123.0646 116.4332 120.5015 120.7608 119.7649 119.4682 119.4978 119.1412 121.3562 119.379 119.0226 121.5758 118.9684 119.5317 121.4978 118.9859 119.5618 121.4523 120.2624 119.5694 120.1682 120.2554 119.5693 120.1753 119.9501 120.0175 120.0321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 7 7 -1 -2 178.8406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -0.4712 178.9962 -166.7766 72.3059 -46.1924 6.0991 -173.6252 -91.1283 90.5749 -143.8957 4.1991 0.4353 148.5301 140.1817 -3.0344 -0.8522 -144.0683 87.863 -152.9674 -32.2987 156.6373 -84.193 36.4757 -59.2657 59.904 -179.4273 35.8624 156.5539 -85.3223 -37.0119 83.6796 -158.1966 -178.6482 -57.9566 60.1672 0.6572 142.154 -138.3328 3.1641 -175.3016 5.5536 -102.1291 78.7261 35.9618 -143.183 50.5566 -129.9867 -21.8394 157.6173 -164.7777 14.679 3.4092 -179.2703 -177.4288 -0.1084 -177.2583 62.5582 -56.889 5.1775 -115.006 125.5468 -54.0579 124.0118 65.4111 -116.5192 -173.7421 4.3276 177.3134 -1.6052 -0.75 -179.6687 -178.2163 1.3272 -0.197 179.3465 -178.4867 1.2268 0.4235 -179.863 0.6826 179.783 -178.8603 0.2402 178.9789 -0.2372 -0.753 -179.9691 -0.2142 178.984 -179.3172 -0.119 -178.6586 1.8581 -0.4067 -179.8901 178.6034 -1.405 0.3454 -179.663 0.0583 -179.8548 179.531 -0.382 0.065 -179.9517 -179.9265 0.0569 0.3423 -179.8506 -179.7452 0.0619 -0.4047 179.7882 179.612 -0.195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00169 0.00182 0.00197 0.00273 0.00450 0.00620 0.01335 0.01582 0.01684 0.01722 0.01736 0.01773 0.01799 0.01832 0.01865 0.01960 0.02059 0.02121 0.02217 0.02257 0.02273 0.02402 0.02411 0.02467 0.02572 0.02653 0.02698 0.02920 0.02960 0.02989 0.03029 0.03127 0.03256 0.03461 0.04287 0.04448 0.04475 0.04583 0.04698 0.05552 0.06128 0.06196 0.06728 0.07272 0.08229 0.08966 0.09422 0.10504 0.10722 0.10809 0.10944 0.11153 0.11435 0.11572 0.11776 0.11916 0.12090 0.12111 0.12164 0.12277 0.12422 0.12456 0.12619 0.13752 0.14483 0.14782 0.14984 0.15683 0.15949 0.16446 0.17247 0.17685 0.17949 0.18073 0.18378 0.19029 0.19298 0.19423 0.19831 0.20423 0.21006 0.21410 0.22005 0.22233 0.22661 0.23596 0.23864 0.24445 0.25007 0.25799 0.26285 0.27516 0.28351 0.28768 0.28992 0.29922 0.30885 0.31809 0.32101 0.32240 0.33003 0.33131 0.33328 0.33431 0.33660 0.33772 0.34033 0.34133 0.34503 0.35277 0.35474 0.35494 0.35570 0.35678 0.35743 0.35781 0.35786 0.35926 0.35970 0.36054 0.36153 0.36254 0.36413 0.37256 0.39138 0.40739 0.40958 0.42586 0.42670 0.43256 0.45855 0.46351 0.46409 0.47033 0.49700 0.50040 0.50863 0.56860 0.59151 0.64023 0.81192 0.95198 1.25082 Angle between quadratic step and forces= 76.53 degrees. 1 2 0.00065732 0.00000021 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.31526 2.54552 2.56421 2.56474 2.55823 2.73342 2.29485 2.60497 2.63990 2.17718 2.84225 2.90047 2.86915 2.86634 2.92484 2.78753 2.05063 2.78804 2.04599 2.06871 2.06773 2.06523 2.05496 2.06715 2.06668 2.51628 2.04613 2.83813 2.86070 2.78444 2.06309 2.64015 2.62814 2.62549 2.04355 2.64208 2.04791 2.64183 2.62440 2.04843 2.04788 2.62755 2.62878 2.63610 2.04804 2.63511 2.04609 2.63702 2.04903 2.63696 2.04906 2.04879 2.06870 2.06363 2.03501 2.11294 2.00246 2.10990 1.97279 2.14477 2.02457 2.13089 1.94245 1.98528 2.17598 2.01262 2.16293 2.00773 1.93066 1.91842 1.92779 1.95264 1.88630 1.88748 1.88943 1.98836 1.91383 1.91004 1.87861 1.88745 1.88251 2.17948 2.07118 2.03244 2.13775 1.97726 2.16814 2.15317 1.97682 2.15236 1.85899 1.91041 1.91724 1.94959 1.94156 1.88603 1.86719 1.86664 1.95501 1.85461 1.95418 1.95977 2.06586 2.10570 2.11113 2.08192 2.09390 2.10721 2.07667 2.10202 2.10447 2.14788 2.03214 2.10315 2.10767 2.09029 2.08511 2.08563 2.07941 2.11807 2.08356 2.07734 2.12190 2.07639 2.08622 2.12054 2.07670 2.08675 2.11974 2.09897 2.08688 2.09733 2.09885 2.08688 2.09746 2.09352 2.09470 2.09495 3.12136 3.15676 -0.00822 3.12407 -2.91080 1.26198 -0.80621 0.10645 -3.03033 -1.59049 1.58083 -2.51145 0.07329 0.00760 2.59234 2.44663 -0.05296 -0.01487 -2.51447 1.53350 -2.66978 -0.56372 2.73384 -1.46945 0.63662 -1.03438 1.04552 -3.13160 0.62592 2.73238 -1.48916 -0.64598 1.46048 -2.76105 -3.11800 -1.01153 1.05012 0.01147 2.48106 -2.41436 0.05522 -3.05959 0.09693 -1.78249 1.37403 0.62765 -2.49902 0.88238 -2.26870 -0.38117 2.75094 -2.87591 0.25620 0.05950 -3.12886 -3.09672 -0.00189 -3.09374 1.09185 -0.99290 0.09036 -2.00723 2.19120 -0.94349 2.16441 1.14164 -2.03364 -3.03237 0.07553 3.09470 -0.02802 -0.01309 -3.13581 -3.11046 0.02316 -0.00344 3.13019 -3.11518 0.02141 0.00739 -3.13920 0.01191 3.13780 -3.12170 0.00419 3.12377 -0.00414 -0.01314 -3.14105 -0.00374 3.12386 -3.12968 -0.00208 -3.11818 0.03243 -0.00710 -3.13967 3.11722 -0.02452 0.00603 -3.13571 0.00102 -3.13906 3.13341 -0.00667 0.00113 -3.14075 -3.14031 0.00099 0.00597 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0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00004 0.00002 -0.00000 -0.00004 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00008 -0.00008 -0.00011 -0.00010 -0.00011 0.00030 0.00024 -0.00029 -0.00027 -0.00008 -0.00006 0.00002 0.00004 -0.00002 0.00002 0.00005 0.00009 -0.00004 -0.00005 -0.00004 -0.00007 -0.00007 -0.00006 -0.00015 -0.00015 -0.00014 -0.00062 -0.00059 -0.00059 -0.00059 -0.00057 -0.00057 -0.00051 -0.00049 -0.00049 -0.00021 -0.00012 -0.00005 0.00004 0.00105 0.00108 0.00113 0.00116 0.00100 0.00103 0.00005 0.00005 0.00012 0.00012 0.00001 0.00001 -0.00006 0.00001 -0.00009 -0.00002 -0.00034 -0.00036 -0.00036 -0.00040 -0.00042 -0.00042 0.00028 0.00042 0.00031 0.00045 0.00027 0.00041 0.00010 0.00006 -0.00004 -0.00007 -0.00013 -0.00013 0.00001 0.00002 -0.00003 0.00004 0.00001 0.00007 0.00002 0.00000 0.00002 -0.00000 0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00006 -0.00000 -0.00002 -0.00004 0.00006 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00009 0.00002 -0.00002 0.00001 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0.00105 0.00108 0.00113 0.00116 0.00100 0.00103 0.00005 0.00005 0.00012 0.00012 0.00001 0.00001 -0.00006 0.00001 -0.00009 -0.00002 -0.00034 -0.00036 -0.00036 -0.00040 -0.00042 -0.00042 0.00028 0.00042 0.00031 0.00045 0.00027 0.00041 0.00010 0.00006 -0.00004 -0.00007 -0.00013 -0.00013 0.00001 0.00002 -0.00003 0.00004 0.00001 0.00007 0.00002 0.00000 0.00002 -0.00000 0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 3.31524 2.54551 2.56418 2.56478 2.55822 2.73342 2.29486 2.60498 2.63988 2.17719 2.84220 2.90053 2.86915 2.86633 2.92481 2.78759 2.05064 2.78804 2.04599 2.06871 2.06773 2.06523 2.05495 2.06716 2.06668 2.51627 2.04615 2.83812 2.86072 2.78443 2.06309 2.64013 2.62815 2.62550 2.04354 2.64207 2.04791 2.64181 2.62441 2.04843 2.04788 2.62756 2.62878 2.63610 2.04804 2.63511 2.04609 2.63703 2.04903 2.63696 2.04906 2.04879 2.06867 2.06359 2.03504 2.11296 2.00244 2.10987 1.97279 2.14486 2.02459 2.13087 1.94246 1.98520 2.17592 2.01263 2.16291 2.00779 1.93068 1.91842 1.92779 1.95265 1.88630 1.88748 1.88943 1.98836 1.91385 1.91004 1.87862 1.88743 1.88250 2.17939 2.07121 2.03249 2.13773 1.97729 2.16813 2.15313 1.97684 2.15239 1.85904 1.91044 1.91723 1.94954 1.94154 1.88603 1.86721 1.86665 1.95500 1.85461 1.95418 1.95975 2.06586 2.10571 2.11112 2.08192 2.09391 2.10720 2.07667 2.10201 2.10447 2.14785 2.03217 2.10316 2.10768 2.09030 2.08510 2.08562 2.07942 2.11806 2.08355 2.07735 2.12189 2.07639 2.08621 2.12054 2.07670 2.08674 2.11974 2.09897 2.08688 2.09733 2.09885 2.08687 2.09746 2.09352 2.09470 2.09496 3.12132 3.15676 -0.00831 3.12399 -2.91091 1.26187 -0.80632 0.10675 -3.03009 -1.59078 1.58056 -2.51154 0.07323 0.00762 2.59238 2.44661 -0.05294 -0.01482 -2.51437 1.53345 -2.66983 -0.56376 2.73377 -1.46951 0.63656 -1.03453 1.04537 -3.13174 0.62530 2.73179 -1.48975 -0.64657 1.45992 -2.76162 -3.11851 -1.01202 1.04963 0.01126 2.48094 -2.41441 0.05527 -3.05854 0.09800 -1.78135 1.37519 0.62865 -2.49799 0.88243 -2.26865 -0.38105 2.75106 -2.87590 0.25621 0.05944 -3.12885 -3.09680 -0.00191 -3.09408 1.09148 -0.99326 0.08996 -2.00766 2.19079 -0.94321 2.16483 1.14195 -2.03319 -3.03210 0.07594 3.09480 -0.02795 -0.01313 -3.13588 -3.11059 0.02304 -0.00343 3.13020 -3.11521 0.02145 0.00740 -3.13913 0.01193 3.13781 -3.12169 0.00419 3.12383 -0.00408 -0.01315 -3.14106 -0.00376 3.12384 -3.12968 -0.00208 -3.11816 0.03245 -0.00710 -3.13967 3.11720 -0.02454 0.00603 -3.13571 0.00102 -3.13905 3.13340 -0.00667 0.00113 -3.14076 -3.14031 0.00098 0.00597 -3.13899 -3.13715 0.00107 -0.00706 3.13790 3.13484 -0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002727 0.000657 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.278653e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.1399343095 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 -0.0654395154 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.932736 0.000000 3.100731 2.173343 0.000000 3.050364 2.173131 2.171315 0.000000 4.474388 4.208063 4.340857 5.537712 0.000000 5.298256 6.287903 5.991609 7.232342 2.252383 0.000000 7.145789 3.490950 4.978533 5.580426 5.080803 7.273614 0.000000 7.844662 6.853804 7.144875 8.597832 3.399871 3.685455 5.902358 0.000000 4.649436 5.139478 5.906020 6.024396 3.075942 3.663467 6.528718 5.482223 0.000000 3.151247 4.214832 4.684395 4.731533 2.914338 3.765132 6.341257 6.015532 1.504052 0.000000 4.026603 5.228108 5.417146 5.952363 2.364040 2.380515 6.849914 5.060427 1.534861 1.547760 0.000000 5.516101 6.432441 7.223262 7.079898 4.527163 4.640502 7.876855 6.632647 1.518291 2.571420 2.571180 0.000000 5.614226 4.994382 6.149101 6.351527 3.067699 4.149159 5.565834 4.797011 1.516803 2.630034 2.654586 2.531394 0.000000 2.724058 2.743702 3.393812 3.462879 2.749572 4.324776 5.167770 5.994093 2.616755 1.475098 2.645249 3.873472 3.088228 0.000000 4.502297 5.223051 5.179268 6.224560 1.353759 1.214380 6.387991 3.831386 2.666288 2.668576 1.475368 3.873106 3.154189 3.155022 0.000000 1.754358 2.363625 2.370962 2.375640 3.483840 4.976770 5.463734 6.802684 3.854923 2.489008 3.587570 5.007070 4.416029 1.331560 3.937418 0.000000 5.426550 4.730251 4.613918 6.210285 1.446465 2.708022 4.932923 2.625382 4.474428 4.342552 3.714982 5.900876 4.239556 3.980445 2.407342 4.467276 0.000000 2.722995 1.347029 1.356922 1.357203 4.225519 6.010757 4.747451 7.249428 5.108336 3.882895 4.923393 6.336429 5.350653 2.495160 5.009235 1.501872 4.855269 0.000000 5.545152 3.869927 3.893165 5.563312 2.372471 4.157873 3.689670 3.470535 5.212443 4.890990 4.703483 6.718921 4.780980 4.073894 3.639918 4.337224 1.513817 4.244641 0.000000 6.760522 5.877095 6.027516 7.532980 2.383974 3.009585 5.353430 1.152116 4.886435 5.178495 4.317530 6.176996 4.366060 5.039155 3.002766 5.745751 1.473461 6.178055 2.472332 0.000000 5.901397 3.380306 4.162077 5.404777 2.852086 4.943311 2.433176 3.842162 5.063228 4.891758 4.974403 6.544636 4.314794 3.948170 4.194557 4.391204 2.500623 4.165047 1.397107 3.065386 0.000000 5.778737 4.175226 3.627193 5.593405 3.485466 5.004794 4.169005 4.480432 6.380896 5.833690 5.717134 7.888928 6.091028 4.883561 4.631735 4.782247 2.524336 4.387565 1.390753 3.525389 2.425937 0.000000 6.430047 3.185311 4.154277 5.247510 4.140333 6.275474 1.378492 5.061915 6.136887 5.829875 6.158388 7.592976 5.353592 4.661141 5.491032 4.862511 3.779514 4.206888 2.404406 4.365323 1.389349 2.792257 0.000000 6.337997 4.026402 3.640350 5.457079 4.606089 6.333423 3.637841 5.555357 7.266668 6.649366 6.781424 8.782490 6.864631 5.485700 5.840446 5.233426 3.800155 4.442686 2.402792 4.697203 2.787063 1.398127 2.407287 0.000000 6.645898 3.551752 3.912459 5.284414 4.876597 6.880848 2.360163 5.807593 7.168752 6.654084 6.978144 8.658876 6.559879 5.394552 6.207520 5.274395 4.295582 4.357726 2.782477 5.045106 2.419992 2.422729 1.397996 1.388773 0.000000 7.265352 3.820362 5.622578 5.923563 4.993110 7.136592 1.396977 5.783701 5.848007 5.912825 6.447447 7.063733 4.705387 4.930838 6.178372 5.517983 5.121448 5.095327 4.195040 5.356534 2.801125 5.022806 2.382014 4.785548 3.637179 0.000000 8.337134 5.130012 6.836162 7.252673 5.457425 7.404034 2.406389 5.466644 6.239706 6.604484 6.910402 7.359264 4.889455 5.846536 6.559859 6.609630 5.467796 6.351818 4.733317 5.320098 3.389572 5.681333 3.234325 5.570422 4.499749 1.390441 0.000000 6.617907 3.325158 5.391351 5.221002 5.032815 7.168968 2.402561 6.468107 5.231521 5.222639 6.029322 6.320637 4.220921 4.256307 6.078027 4.875558 5.524880 4.561738 4.763295 5.938063 3.466260 5.641449 3.225633 5.486099 4.415601 1.391089 2.427772 0.000000 8.784380 5.875068 7.708060 7.893907 5.910492 7.681843 3.675867 5.883932 6.043213 6.659560 6.962023 6.931368 4.587713 6.140521 6.818567 7.083385 6.151841 7.042377 5.688781 5.867677 4.396066 6.788814 4.479979 6.825284 5.807784 2.399597 1.394964 2.794705 0.000000 7.182332 4.396571 6.467978 6.090386 5.523823 7.457840 3.673134 6.821272 5.002443 5.300624 6.094160 5.824071 3.872656 4.661021 6.359862 5.509982 6.203284 5.491345 5.714227 6.431664 4.455696 6.756017 4.473812 6.757064 5.743058 2.399921 2.795128 1.394441 2.416357 0.000000 8.259146 5.571673 7.548582 7.388551 5.939714 7.705488 4.168438 6.550038 5.436169 6.048384 6.568299 6.156958 4.071756 5.610799 6.721254 6.597048 6.489546 6.672274 6.121638 6.397518 4.847947 7.263787 4.985275 7.341708 6.333006 2.771667 2.419759 2.419192 1.395452 1.395419 0.000000 2.867704 4.773024 5.064922 4.819162 3.890427 4.420273 7.248105 7.022570 2.206949 1.085144 2.189285 2.688168 3.525876 2.154694 3.466543 2.751528 5.291657 4.220362 5.844459 6.178571 5.897406 6.675721 6.762046 7.462222 7.506394 6.833760 7.584375 6.024746 7.593994 6.046302 6.869038 0.000000 4.291350 6.145435 6.126678 6.617961 3.275016 2.552721 7.923881 5.726985 2.224663 2.232938 1.082689 2.663995 3.524804 3.498862 2.115173 4.264853 4.503662 5.684272 5.611401 5.048471 6.002032 6.537017 7.197982 7.660613 7.956712 7.527738 7.969560 7.078502 7.969201 7.083900 7.537724 2.400813 0.000000 5.892190 6.480090 7.525438 7.097641 5.214075 5.630033 7.890705 7.321866 2.153151 3.056483 3.472055 1.094717 2.777224 4.140841 4.761982 5.265012 6.596500 6.491531 7.239195 6.883116 6.874894 8.422337 7.790022 9.187319 8.912313 6.964925 7.271629 6.069317 6.715926 5.399536 5.764888 3.089835 3.680818 0.000000 6.452110 7.255131 8.044254 8.060717 4.860114 4.662766 8.344631 6.423328 2.159539 3.455705 3.028409 1.094198 2.790157 4.739407 4.100602 5.924409 6.117472 7.232204 7.071016 6.144195 6.920315 8.304674 8.052691 9.272031 9.168382 7.472909 7.577248 6.858562 7.050255 6.276896 6.377558 3.682303 3.009989 1.771737 0.000000 5.214768 6.803485 7.339435 7.142931 4.951554 4.779720 8.619594 7.286968 2.176283 2.699238 2.700237 1.092872 3.486184 4.126726 4.121421 5.063117 6.344167 6.493751 7.221271 6.754480 7.196998 8.286959 8.245808 9.219945 9.208202 7.906175 8.303633 7.125563 7.950936 6.719028 7.162292 2.410740 2.407639 1.771419 1.772249 0.000000 5.440413 4.307692 5.457579 5.905810 2.376229 3.935885 4.609881 4.120622 2.195680 2.836564 2.858526 3.497027 1.087440 2.823240 2.902496 4.065138 3.387176 4.788507 3.757648 3.584944 3.231098 5.084861 4.303172 5.822565 5.508795 3.880198 4.133325 3.607791 4.105196 3.579660 3.834808 3.877347 3.880790 3.790592 3.791891 4.346856 0.000000 6.542245 5.992870 7.084192 7.418072 3.523333 4.179572 6.164625 4.474303 2.147888 3.498024 3.104935 2.762322 1.093891 4.110013 3.428128 5.427153 4.516873 6.372722 5.237645 4.293899 4.827168 6.599407 5.948478 7.455446 7.186332 5.246992 5.152424 4.940499 4.700902 4.470312 4.335262 4.339604 3.810434 3.103465 2.572117 3.771165 1.760664 0.000000 5.968708 5.011708 6.466136 6.340053 3.981327 5.221572 5.530720 5.683712 2.144941 3.092782 3.527449 2.776093 1.093640 3.386976 4.181724 4.678841 5.130279 5.498250 5.445580 5.286893 4.750606 6.726581 5.577240 7.330571 6.841642 4.498846 4.702890 3.777384 4.206098 3.144878 3.401768 3.838525 4.348564 2.572802 3.141316 3.775171 1.766129 1.768175 0.000000 3.694030 2.338650 3.575395 3.689451 2.713203 4.649454 4.199739 5.596398 2.830592 2.209261 3.173243 4.172380 2.726680 1.082766 3.453811 2.056651 3.797037 2.654277 3.654677 4.712440 3.196764 4.595135 3.840794 5.068850 4.753101 3.861930 4.778600 3.208457 5.098888 3.677537 4.620402 3.051635 4.168820 4.314153 4.934649 4.667623 2.225228 3.764984 2.893597 0.000000 5.407828 5.298043 4.724540 6.503828 2.087241 2.540101 5.813830 3.144336 5.059213 4.770799 4.012374 6.419240 5.079321 4.492956 2.616870 4.768314 1.091740 5.185637 2.163602 2.088172 3.413907 2.625762 4.562706 4.018043 4.810669 6.129752 6.524405 6.513533 7.241249 7.232365 7.568247 5.592938 4.603736 7.210701 6.635507 6.708027 4.327194 5.340458 6.020354 4.526727 0.000000 6.070839 3.707611 4.801090 5.757353 2.681406 4.737803 2.703539 3.558742 4.383676 4.491706 4.539293 5.799363 3.421250 3.754550 3.910724 4.502216 2.685966 4.535815 2.151949 2.936979 1.081402 3.401703 2.152993 3.868433 3.403676 2.496193 2.853486 3.035885 3.603306 3.749504 3.991803 5.547181 5.595934 6.080630 6.100923 6.557521 2.343849 3.862831 3.825643 2.893337 3.746292 0.000000 5.857952 4.934788 3.955725 6.063669 3.788765 4.860647 5.252388 4.708916 6.780612 6.172634 5.893504 8.249782 6.670148 5.360854 4.711857 5.159225 2.736406 4.890376 2.153053 3.752297 3.407997 1.083705 3.875866 2.161177 3.405162 6.083257 6.705788 6.654521 7.771584 7.728054 8.231719 6.937675 6.578125 8.885145 8.639012 8.541364 5.730701 7.131454 7.405188 5.260831 2.382114 4.295711 0.000000 6.812588 4.714484 3.979085 5.842626 5.523781 7.102173 4.499909 6.431982 8.219444 7.502137 7.645294 9.729225 7.899357 6.316998 6.689529 5.891019 4.674051 4.982058 3.386444 5.588008 3.871029 2.152800 3.388486 1.083984 2.141227 5.738100 6.542930 6.425349 7.833554 7.736084 8.359895 8.245407 8.467818 10.150122 10.245905 10.104856 6.871664 8.505361 8.368783 5.990098 4.703145 4.952400 2.487556 0.000000 7.312623 3.970461 4.417232 5.550198 5.914262 7.950451 2.555623 6.809003 8.051130 7.498259 7.943648 9.515202 7.408263 6.165326 7.245632 5.949120 5.378781 4.842818 3.865991 6.096974 3.393616 3.411749 2.145756 2.160867 1.083689 3.945607 4.841953 4.716626 6.184356 6.086867 6.713147 8.305828 8.930866 9.687825 10.063294 10.072334 6.379447 8.066388 7.578833 5.497561 5.878437 4.288931 4.310534 2.486002 0.000000 8.964360 5.745219 7.246978 7.906709 5.792552 7.652551 2.624583 5.250980 6.961280 7.327862 7.479588 8.134907 5.615951 6.560517 6.934894 7.267597 5.532168 6.944810 4.737834 5.228249 3.508236 5.572116 3.286229 5.412363 4.392051 2.143230 1.083775 3.401106 2.168006 3.878688 3.410791 8.348122 8.529323 8.140566 8.283146 9.072886 4.784494 5.771586 5.573047 5.523163 6.541127 3.155706 6.570006 6.331758 4.704887 0.000000 5.924596 2.474893 4.627847 4.226671 5.076463 7.254233 2.618148 6.979877 5.304286 4.994974 5.993899 6.418588 4.566339 3.842818 6.119084 4.213907 5.637598 3.718101 4.796024 6.298662 3.642685 5.505135 3.273790 5.261826 4.240984 2.143284 3.400250 1.082745 3.877251 2.166200 3.409040 5.686956 7.014707 6.168304 7.099078 7.096009 3.970586 5.440245 4.154346 2.904286 6.528481 3.447617 6.482742 6.118868 4.475361 4.280127 0.000000 9.712225 6.915375 8.682717 8.951070 6.547488 8.135100 4.550784 6.001973 6.655419 7.429341 7.575732 7.444124 5.149801 7.037150 7.376500 8.039321 6.699873 8.060370 6.349251 6.189506 5.134232 7.470865 5.292865 7.561030 6.590995 3.382565 2.148130 3.879005 1.084302 3.400197 2.154942 8.377661 8.540066 7.248720 7.414372 8.501702 4.749266 5.042145 4.820846 6.025290 7.779529 4.318358 8.416744 8.563808 6.974183 2.496358 4.961522 0.000000 6.989114 4.562331 6.643140 5.938571 5.918282 7.757454 4.546778 7.565024 4.885426 5.128864 6.104284 5.505957 3.971986 4.594663 6.609557 5.422220 6.785249 5.513610 6.390923 7.118316 5.225809 7.418750 5.283990 7.451820 6.489610 3.382936 3.879439 2.147673 3.400260 1.084317 2.155000 5.714541 7.018404 4.918888 6.055247 6.337197 3.922630 4.656259 3.062333 3.758644 7.766373 4.535494 8.346227 8.405209 6.819871 4.962970 2.494566 4.298133 0.000000 8.854579 6.453744 8.430271 8.148105 6.593980 8.174134 5.252601 7.123808 5.646881 6.432073 6.921333 6.113043 4.308388 6.200448 7.215271 7.266107 7.244264 7.479719 7.029125 7.061455 5.813171 8.227553 6.043885 8.378156 7.402334 3.855836 3.401338 3.400860 2.153236 2.153360 1.084171 7.178134 7.811382 5.604825 6.235869 7.145668 4.327710 4.419559 3.513590 5.294303 8.314612 4.888350 9.162199 9.408160 7.796458 4.308891 4.307218 2.482731 2.483062 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8079,-1.5268,-1.0002;-.0641,-2.0479,-1.4502;1.3077,-3.1758,-.1974;1.5917,-3.1305,-2.3496;.9093,.8058,1.4852;2.3899,1.9162,2.769;-3.3085,-1.3208,-.3863;-1.1324,2.2107,3.8127;1.8376,2.6783,-.7716;2.4345,1.3089,-.9466;2.6023,2.0502,.4017;2.5572,3.8262,-1.457;.335,2.8746,-.7059;1.6157,.0885,-1.0734;1.9839,1.6089,1.6665;2.1003,-1.1499,-1.1404;.2286,.2888,2.6521;1.2339,-2.3681,-1.2853;-.6901,-.8103,2.1627;-.522,1.3761,3.3044;-1.5965,-.5124,1.1421;-.6029,-2.0943,2.6898;-2.4095,-1.5207,.6395;-1.4427,-3.0921,2.1858;-2.3421,-2.8145,1.1647;-3.312,-.0809,-1.0298;-4.1478,.9275,-.5629;-2.5031,.1022,-2.1465;-4.1653,2.153,-1.2291;-2.5293,1.3307,-2.8058;-3.3554,2.3574,-2.3469;3.372,1.2647,-1.4913;3.5896,2.4565,.5814;2.1861,3.941,-2.4804;2.3765,4.7641,-.9231;3.6366,3.6609,-1.5028;-.1928,2.0715,-.197;.1083,3.8061,-.1792;-.066,2.9565,-1.7201;.5391,.1889,-1.1309;.9586,-.095,3.3674;-1.6471,.4903,.7402;.1106,-2.3186,3.474;-1.383,-4.0981,2.5851;-2.986,-3.5843,.7557;-4.7628,.7495,.3115;-1.8687,-.7072,-2.4851;-4.8116,2.947,-.8719;-1.9032,1.4835,-3.6778;-3.3703,3.3123,-2.8602; 0.1518629 0.1288502 0.1158960 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.42D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148712735 -1928.50148713 1 1.921695138490e+03 -1.142359938078e+04 4.125325426297e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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. 15454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 780000000 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= 7.93D-14 1.00D-09 XBig12= 3.45D+02 6.32D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.93D-14 1.00D-09 XBig12= 6.17D+01 9.67D-01. 150 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 9.75D-01 7.18D-02. 150 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 4.81D-03 6.63D-03. 150 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 1.41D-05 2.78D-04. 142 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 2.66D-08 9.68D-06. 66 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 4.23D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 5.82D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 961 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 394.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.287 -13.210 443.982 7.686 -19.344 374.411 409.140 -23.284 495.931 10.145 -10.014 422.329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT262242.800S 2023-05-23T00:55:44.000 -101.57462 -24.72974 -24.72438 -24.72345 -19.19288 -19.17172 -19.13178 -14.33433 -10.44864 -10.32569 -10.29231 -10.25913 -10.24993 -10.24096 -10.23320 -10.21522 -10.21224 -10.20705 -10.20634 -10.20568 -10.18567 -10.18459 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24353 -1.33251 -1.24665 -1.24049 -1.13465 -1.08925 -1.04524 -0.93461 -0.91250 -0.89341 -0.88035 -0.86467 -0.81716 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72709 -0.69736 -0.67875 -0.64957 -0.64354 -0.62433 -0.62298 -0.61505 -0.61073 -0.60829 -0.59153 -0.56302 -0.55936 -0.55246 -0.54924 -0.51890 -0.51060 -0.50625 -0.49614 -0.49005 -0.48771 -0.48390 -0.48170 -0.47884 -0.46922 -0.46069 -0.45404 -0.45333 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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 N C C C 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 H 0.469718 -0.052857 -0.036142 -0.071261 0.151791 -0.295167 -0.072315 -0.309505 -0.129035 -0.065977 -0.213422 -0.160652 -0.786206 -0.096090 -0.086844 -0.045262 0.262396 -0.151267 0.624752 -0.381516 -0.064178 -0.514081 -0.530591 -0.035034 -0.016007 -0.205655 -0.179823 0.064890 -0.145058 -0.117741 -0.188455 0.206879 0.208523 0.168196 0.172701 0.160033 0.130654 0.173397 0.176255 0.197018 0.250360 0.218475 0.155831 0.166767 0.161958 0.163373 0.178110 0.165200 0.163710 0.159152 -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 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.469718 -0.052857 -0.036142 -0.071261 0.151791 -0.295167 -0.072315 -0.309505 -0.129035 0.140902 -0.004899 0.340278 -0.305901 0.100928 -0.086844 -0.045262 0.512757 -0.151267 0.624752 -0.381516 0.154298 -0.358250 -0.530591 0.131733 0.145951 -0.205655 -0.016450 0.243000 0.020142 0.045969 -0.029303 -0.00000 3.16730406e-01 5.71279757e-01 -1.95616514e+00 3.65286943e+02 -1.32102193e+01 4.43981610e+02 7.68578918e+00 -1.93438964e+01 3.74411464e+02 -9.2556 -0.0015 -0.0013 0.0009 4.2376 7.3033 15.7407 21.3136 28.3990 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 14.8970 21.0067 28.3369 38.5721 41.2951 42.9007 43.3156 51.7571 60.0262 62.9296 68.0078 98.6975 103.0511 129.8278 138.2123 174.6268 177.5343 202.7293 215.3762 217.3431 226.2703 236.2795 251.2245 270.4174 276.7752 285.7964 304.7397 322.8004 366.3348 368.8627 390.1995 400.4196 409.1086 424.2664 434.4681 463.8582 475.8956 477.8496 487.3742 490.2303 534.7022 545.3194 579.6499 591.7983 614.3563 618.3618 627.5839 629.5376 645.4337 651.3455 670.8180 706.8042 708.8482 715.6786 730.3332 764.2237 793.4346 801.6249 807.6863 824.2013 846.6518 850.6945 872.8228 903.7372 908.9884 916.6630 932.5649 935.2089 943.0987 963.6995 974.9615 984.9443 990.8375 995.2831 1008.0294 1010.3446 1014.4752 1015.2860 1019.4025 1024.1154 1039.7988 1059.0632 1063.2383 1086.2008 1092.8118 1105.8169 1107.4157 1140.5238 1170.8412 1176.7517 1177.2338 1180.4046 1186.9712 1221.1312 1223.3639 1251.1271 1258.7620 1281.0767 1294.1895 1317.5004 1330.8080 1339.3890 1340.6014 1349.5605 1357.6734 1366.1414 1377.7210 1414.9844 1424.4171 1437.2203 1472.3091 1474.7319 1476.3651 1483.2961 1496.8511 1512.2546 1514.1504 1518.9431 1622.2436 1629.5275 1637.7799 1639.3114 1700.5856 1718.2823 2351.0318 3020.7569 3037.6576 3082.8587 3089.2561 3096.5327 3097.5029 3142.0283 3164.3051 3168.1791 3176.3799 3177.1211 3178.6621 3187.3549 3187.8708 3195.7264 3197.2896 3197.6258 3205.7372 3218.7371 5.9855 12.4596 7.1743 7.3555 7.3084 7.0671 7.2347 5.7618 8.1661 7.5539 7.9824 6.2057 6.3914 5.1973 3.8639 2.5476 3.9416 5.2297 6.0091 4.5247 1.5892 3.1868 6.4402 4.1571 1.8246 5.4413 4.8229 5.0875 7.7683 7.4425 3.4360 3.8234 5.7342 2.9612 6.7324 3.9094 4.1995 3.5153 4.4189 5.4594 4.8245 13.7406 7.0436 6.0510 5.1887 8.2080 5.1965 5.2717 6.3322 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Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 430.6992095999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octano #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 Lambdacyhalothrin/ CONF139 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 14 12 12 12 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.1399343095 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 -0.0654395154 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932736 0.000000 3.100731 2.173343 0.000000 3.050364 2.173131 2.171315 0.000000 4.474388 4.208063 4.340857 5.537712 0.000000 5.298256 6.287903 5.991609 7.232342 2.252383 0.000000 7.145789 3.490950 4.978533 5.580426 5.080803 7.273614 0.000000 7.844662 6.853804 7.144875 8.597832 3.399871 3.685455 5.902358 0.000000 4.649436 5.139478 5.906020 6.024396 3.075942 3.663467 6.528718 5.482223 0.000000 3.151247 4.214832 4.684395 4.731533 2.914338 3.765132 6.341257 6.015532 1.504052 0.000000 4.026603 5.228108 5.417146 5.952363 2.364040 2.380515 6.849914 5.060427 1.534861 1.547760 0.000000 5.516101 6.432441 7.223262 7.079898 4.527163 4.640502 7.876855 6.632647 1.518291 2.571420 2.571180 0.000000 5.614226 4.994382 6.149101 6.351527 3.067699 4.149159 5.565834 4.797011 1.516803 2.630034 2.654586 2.531394 0.000000 2.724058 2.743702 3.393812 3.462879 2.749572 4.324776 5.167770 5.994093 2.616755 1.475098 2.645249 3.873472 3.088228 0.000000 4.502297 5.223051 5.179268 6.224560 1.353759 1.214380 6.387991 3.831386 2.666288 2.668576 1.475368 3.873106 3.154189 3.155022 0.000000 1.754358 2.363625 2.370962 2.375640 3.483840 4.976770 5.463734 6.802684 3.854923 2.489008 3.587570 5.007070 4.416029 1.331560 3.937418 0.000000 5.426550 4.730251 4.613918 6.210285 1.446465 2.708022 4.932923 2.625382 4.474428 4.342552 3.714982 5.900876 4.239556 3.980445 2.407342 4.467276 0.000000 2.722995 1.347029 1.356922 1.357203 4.225519 6.010757 4.747451 7.249428 5.108336 3.882895 4.923393 6.336429 5.350653 2.495160 5.009235 1.501872 4.855269 0.000000 5.545152 3.869927 3.893165 5.563312 2.372471 4.157873 3.689670 3.470535 5.212443 4.890990 4.703483 6.718921 4.780980 4.073894 3.639918 4.337224 1.513817 4.244641 0.000000 6.760522 5.877095 6.027516 7.532980 2.383974 3.009585 5.353430 1.152116 4.886435 5.178495 4.317530 6.176996 4.366060 5.039155 3.002766 5.745751 1.473461 6.178055 2.472332 0.000000 5.901397 3.380306 4.162077 5.404777 2.852086 4.943311 2.433176 3.842162 5.063228 4.891758 4.974403 6.544636 4.314794 3.948170 4.194557 4.391204 2.500623 4.165047 1.397107 3.065386 0.000000 5.778737 4.175226 3.627193 5.593405 3.485466 5.004794 4.169005 4.480432 6.380896 5.833690 5.717134 7.888928 6.091028 4.883561 4.631735 4.782247 2.524336 4.387565 1.390753 3.525389 2.425937 0.000000 6.430047 3.185311 4.154277 5.247510 4.140333 6.275474 1.378492 5.061915 6.136887 5.829875 6.158388 7.592976 5.353592 4.661141 5.491032 4.862511 3.779514 4.206888 2.404406 4.365323 1.389349 2.792257 0.000000 6.337997 4.026402 3.640350 5.457079 4.606089 6.333423 3.637841 5.555357 7.266668 6.649366 6.781424 8.782490 6.864631 5.485700 5.840446 5.233426 3.800155 4.442686 2.402792 4.697203 2.787063 1.398127 2.407287 0.000000 6.645898 3.551752 3.912459 5.284414 4.876597 6.880848 2.360163 5.807593 7.168752 6.654084 6.978144 8.658876 6.559879 5.394552 6.207520 5.274395 4.295582 4.357726 2.782477 5.045106 2.419992 2.422729 1.397996 1.388773 0.000000 7.265352 3.820362 5.622578 5.923563 4.993110 7.136592 1.396977 5.783701 5.848007 5.912825 6.447447 7.063733 4.705387 4.930838 6.178372 5.517983 5.121448 5.095327 4.195040 5.356534 2.801125 5.022806 2.382014 4.785548 3.637179 0.000000 8.337134 5.130012 6.836162 7.252673 5.457425 7.404034 2.406389 5.466644 6.239706 6.604484 6.910402 7.359264 4.889455 5.846536 6.559859 6.609630 5.467796 6.351818 4.733317 5.320098 3.389572 5.681333 3.234325 5.570422 4.499749 1.390441 0.000000 6.617907 3.325158 5.391351 5.221002 5.032815 7.168968 2.402561 6.468107 5.231521 5.222639 6.029322 6.320637 4.220921 4.256307 6.078027 4.875558 5.524880 4.561738 4.763295 5.938063 3.466260 5.641449 3.225633 5.486099 4.415601 1.391089 2.427772 0.000000 8.784380 5.875068 7.708060 7.893907 5.910492 7.681843 3.675867 5.883932 6.043213 6.659560 6.962023 6.931368 4.587713 6.140521 6.818567 7.083385 6.151841 7.042377 5.688781 5.867677 4.396066 6.788814 4.479979 6.825284 5.807784 2.399597 1.394964 2.794705 0.000000 7.182332 4.396571 6.467978 6.090386 5.523823 7.457840 3.673134 6.821272 5.002443 5.300624 6.094160 5.824071 3.872656 4.661021 6.359862 5.509982 6.203284 5.491345 5.714227 6.431664 4.455696 6.756017 4.473812 6.757064 5.743058 2.399921 2.795128 1.394441 2.416357 0.000000 8.259146 5.571673 7.548582 7.388551 5.939714 7.705488 4.168438 6.550038 5.436169 6.048384 6.568299 6.156958 4.071756 5.610799 6.721254 6.597048 6.489546 6.672274 6.121638 6.397518 4.847947 7.263787 4.985275 7.341708 6.333006 2.771667 2.419759 2.419192 1.395452 1.395419 0.000000 2.867704 4.773024 5.064922 4.819162 3.890427 4.420273 7.248105 7.022570 2.206949 1.085144 2.189285 2.688168 3.525876 2.154694 3.466543 2.751528 5.291657 4.220362 5.844459 6.178571 5.897406 6.675721 6.762046 7.462222 7.506394 6.833760 7.584375 6.024746 7.593994 6.046302 6.869038 0.000000 4.291350 6.145435 6.126678 6.617961 3.275016 2.552721 7.923881 5.726985 2.224663 2.232938 1.082689 2.663995 3.524804 3.498862 2.115173 4.264853 4.503662 5.684272 5.611401 5.048471 6.002032 6.537017 7.197982 7.660613 7.956712 7.527738 7.969560 7.078502 7.969201 7.083900 7.537724 2.400813 0.000000 5.892190 6.480090 7.525438 7.097641 5.214075 5.630033 7.890705 7.321866 2.153151 3.056483 3.472055 1.094717 2.777224 4.140841 4.761982 5.265012 6.596500 6.491531 7.239195 6.883116 6.874894 8.422337 7.790022 9.187319 8.912313 6.964925 7.271629 6.069317 6.715926 5.399536 5.764888 3.089835 3.680818 0.000000 6.452110 7.255131 8.044254 8.060717 4.860114 4.662766 8.344631 6.423328 2.159539 3.455705 3.028409 1.094198 2.790157 4.739407 4.100602 5.924409 6.117472 7.232204 7.071016 6.144195 6.920315 8.304674 8.052691 9.272031 9.168382 7.472909 7.577248 6.858562 7.050255 6.276896 6.377558 3.682303 3.009989 1.771737 0.000000 5.214768 6.803485 7.339435 7.142931 4.951554 4.779720 8.619594 7.286968 2.176283 2.699238 2.700237 1.092872 3.486184 4.126726 4.121421 5.063117 6.344167 6.493751 7.221271 6.754480 7.196998 8.286959 8.245808 9.219945 9.208202 7.906175 8.303633 7.125563 7.950936 6.719028 7.162292 2.410740 2.407639 1.771419 1.772249 0.000000 5.440413 4.307692 5.457579 5.905810 2.376229 3.935885 4.609881 4.120622 2.195680 2.836564 2.858526 3.497027 1.087440 2.823240 2.902496 4.065138 3.387176 4.788507 3.757648 3.584944 3.231098 5.084861 4.303172 5.822565 5.508795 3.880198 4.133325 3.607791 4.105196 3.579660 3.834808 3.877347 3.880790 3.790592 3.791891 4.346856 0.000000 6.542245 5.992870 7.084192 7.418072 3.523333 4.179572 6.164625 4.474303 2.147888 3.498024 3.104935 2.762322 1.093891 4.110013 3.428128 5.427153 4.516873 6.372722 5.237645 4.293899 4.827168 6.599407 5.948478 7.455446 7.186332 5.246992 5.152424 4.940499 4.700902 4.470312 4.335262 4.339604 3.810434 3.103465 2.572117 3.771165 1.760664 0.000000 5.968708 5.011708 6.466136 6.340053 3.981327 5.221572 5.530720 5.683712 2.144941 3.092782 3.527449 2.776093 1.093640 3.386976 4.181724 4.678841 5.130279 5.498250 5.445580 5.286893 4.750606 6.726581 5.577240 7.330571 6.841642 4.498846 4.702890 3.777384 4.206098 3.144878 3.401768 3.838525 4.348564 2.572802 3.141316 3.775171 1.766129 1.768175 0.000000 3.694030 2.338650 3.575395 3.689451 2.713203 4.649454 4.199739 5.596398 2.830592 2.209261 3.173243 4.172380 2.726680 1.082766 3.453811 2.056651 3.797037 2.654277 3.654677 4.712440 3.196764 4.595135 3.840794 5.068850 4.753101 3.861930 4.778600 3.208457 5.098888 3.677537 4.620402 3.051635 4.168820 4.314153 4.934649 4.667623 2.225228 3.764984 2.893597 0.000000 5.407828 5.298043 4.724540 6.503828 2.087241 2.540101 5.813830 3.144336 5.059213 4.770799 4.012374 6.419240 5.079321 4.492956 2.616870 4.768314 1.091740 5.185637 2.163602 2.088172 3.413907 2.625762 4.562706 4.018043 4.810669 6.129752 6.524405 6.513533 7.241249 7.232365 7.568247 5.592938 4.603736 7.210701 6.635507 6.708027 4.327194 5.340458 6.020354 4.526727 0.000000 6.070839 3.707611 4.801090 5.757353 2.681406 4.737803 2.703539 3.558742 4.383676 4.491706 4.539293 5.799363 3.421250 3.754550 3.910724 4.502216 2.685966 4.535815 2.151949 2.936979 1.081402 3.401703 2.152993 3.868433 3.403676 2.496193 2.853486 3.035885 3.603306 3.749504 3.991803 5.547181 5.595934 6.080630 6.100923 6.557521 2.343849 3.862831 3.825643 2.893337 3.746292 0.000000 5.857952 4.934788 3.955725 6.063669 3.788765 4.860647 5.252388 4.708916 6.780612 6.172634 5.893504 8.249782 6.670148 5.360854 4.711857 5.159225 2.736406 4.890376 2.153053 3.752297 3.407997 1.083705 3.875866 2.161177 3.405162 6.083257 6.705788 6.654521 7.771584 7.728054 8.231719 6.937675 6.578125 8.885145 8.639012 8.541364 5.730701 7.131454 7.405188 5.260831 2.382114 4.295711 0.000000 6.812588 4.714484 3.979085 5.842626 5.523781 7.102173 4.499909 6.431982 8.219444 7.502137 7.645294 9.729225 7.899357 6.316998 6.689529 5.891019 4.674051 4.982058 3.386444 5.588008 3.871029 2.152800 3.388486 1.083984 2.141227 5.738100 6.542930 6.425349 7.833554 7.736084 8.359895 8.245407 8.467818 10.150122 10.245905 10.104856 6.871664 8.505361 8.368783 5.990098 4.703145 4.952400 2.487556 0.000000 7.312623 3.970461 4.417232 5.550198 5.914262 7.950451 2.555623 6.809003 8.051130 7.498259 7.943648 9.515202 7.408263 6.165326 7.245632 5.949120 5.378781 4.842818 3.865991 6.096974 3.393616 3.411749 2.145756 2.160867 1.083689 3.945607 4.841953 4.716626 6.184356 6.086867 6.713147 8.305828 8.930866 9.687825 10.063294 10.072334 6.379447 8.066388 7.578833 5.497561 5.878437 4.288931 4.310534 2.486002 0.000000 8.964360 5.745219 7.246978 7.906709 5.792552 7.652551 2.624583 5.250980 6.961280 7.327862 7.479588 8.134907 5.615951 6.560517 6.934894 7.267597 5.532168 6.944810 4.737834 5.228249 3.508236 5.572116 3.286229 5.412363 4.392051 2.143230 1.083775 3.401106 2.168006 3.878688 3.410791 8.348122 8.529323 8.140566 8.283146 9.072886 4.784494 5.771586 5.573047 5.523163 6.541127 3.155706 6.570006 6.331758 4.704887 0.000000 5.924596 2.474893 4.627847 4.226671 5.076463 7.254233 2.618148 6.979877 5.304286 4.994974 5.993899 6.418588 4.566339 3.842818 6.119084 4.213907 5.637598 3.718101 4.796024 6.298662 3.642685 5.505135 3.273790 5.261826 4.240984 2.143284 3.400250 1.082745 3.877251 2.166200 3.409040 5.686956 7.014707 6.168304 7.099078 7.096009 3.970586 5.440245 4.154346 2.904286 6.528481 3.447617 6.482742 6.118868 4.475361 4.280127 0.000000 9.712225 6.915375 8.682717 8.951070 6.547488 8.135100 4.550784 6.001973 6.655419 7.429341 7.575732 7.444124 5.149801 7.037150 7.376500 8.039321 6.699873 8.060370 6.349251 6.189506 5.134232 7.470865 5.292865 7.561030 6.590995 3.382565 2.148130 3.879005 1.084302 3.400197 2.154942 8.377661 8.540066 7.248720 7.414372 8.501702 4.749266 5.042145 4.820846 6.025290 7.779529 4.318358 8.416744 8.563808 6.974183 2.496358 4.961522 0.000000 6.989114 4.562331 6.643140 5.938571 5.918282 7.757454 4.546778 7.565024 4.885426 5.128864 6.104284 5.505957 3.971986 4.594663 6.609557 5.422220 6.785249 5.513610 6.390923 7.118316 5.225809 7.418750 5.283990 7.451820 6.489610 3.382936 3.879439 2.147673 3.400260 1.084317 2.155000 5.714541 7.018404 4.918888 6.055247 6.337197 3.922630 4.656259 3.062333 3.758644 7.766373 4.535494 8.346227 8.405209 6.819871 4.962970 2.494566 4.298133 0.000000 8.854579 6.453744 8.430271 8.148105 6.593980 8.174134 5.252601 7.123808 5.646881 6.432073 6.921333 6.113043 4.308388 6.200448 7.215271 7.266107 7.244264 7.479719 7.029125 7.061455 5.813171 8.227553 6.043885 8.378156 7.402334 3.855836 3.401338 3.400860 2.153236 2.153360 1.084171 7.178134 7.811382 5.604825 6.235869 7.145668 4.327710 4.419559 3.513590 5.294303 8.314612 4.888350 9.162199 9.408160 7.796458 4.308891 4.307218 2.482731 2.483062 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8079,-1.5268,-1.0002;-.0641,-2.0479,-1.4502;1.3077,-3.1758,-.1974;1.5917,-3.1305,-2.3496;.9093,.8058,1.4852;2.3899,1.9162,2.769;-3.3085,-1.3208,-.3863;-1.1324,2.2107,3.8127;1.8376,2.6783,-.7716;2.4345,1.3089,-.9466;2.6023,2.0502,.4017;2.5572,3.8262,-1.457;.335,2.8746,-.7059;1.6157,.0885,-1.0734;1.9839,1.6089,1.6665;2.1003,-1.1499,-1.1404;.2286,.2888,2.6521;1.2339,-2.3681,-1.2853;-.6901,-.8103,2.1627;-.522,1.3761,3.3044;-1.5965,-.5124,1.1421;-.6029,-2.0943,2.6898;-2.4095,-1.5207,.6395;-1.4427,-3.0921,2.1858;-2.3421,-2.8145,1.1647;-3.312,-.0809,-1.0298;-4.1478,.9275,-.5629;-2.5031,.1022,-2.1465;-4.1653,2.153,-1.2291;-2.5293,1.3307,-2.8058;-3.3554,2.3574,-2.3469;3.372,1.2647,-1.4913;3.5896,2.4565,.5814;2.1861,3.941,-2.4804;2.3765,4.7641,-.9231;3.6366,3.6609,-1.5028;-.1928,2.0715,-.197;.1083,3.8061,-.1792;-.066,2.9565,-1.7201;.5391,.1889,-1.1309;.9586,-.095,3.3674;-1.6471,.4903,.7402;.1106,-2.3186,3.474;-1.383,-4.0981,2.5851;-2.986,-3.5843,.7557;-4.7628,.7495,.3115;-1.8687,-.7072,-2.4851;-4.8116,2.947,-.8719;-1.9032,1.4835,-3.6778;-3.3703,3.3123,-2.8602; 0.1518629 0.1288502 0.1158960 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.42D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148712754 -1928.50148712761 -0.000000000069 -1928.50148713 2 1.921695138640e+03 -1.142359938093e+04 4.125325426298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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. PT3114.800S 2023-05-23T00:58:00.000 -101.57462 -24.72974 -24.72438 -24.72345 -19.19288 -19.17172 -19.13178 -14.33433 -10.44864 -10.32569 -10.29231 -10.25913 -10.24993 -10.24096 -10.23320 -10.21522 -10.21224 -10.20705 -10.20634 -10.20568 -10.18567 -10.18459 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24353 -1.33251 -1.24665 -1.24049 -1.13465 -1.08925 -1.04524 -0.93461 -0.91250 -0.89341 -0.88035 -0.86467 -0.81716 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72709 -0.69736 -0.67875 -0.64957 -0.64354 -0.62433 -0.62298 -0.61505 -0.61073 -0.60829 -0.59153 -0.56302 -0.55936 -0.55246 -0.54924 -0.51890 -0.51060 -0.50625 -0.49614 -0.49005 -0.48771 -0.48390 -0.48170 -0.47884 -0.46922 -0.46069 -0.45404 -0.45333 -0.44988 -0.44674 -0.44327 -0.44013 -0.43208 -0.42901 -0.42530 -0.42291 -0.41631 -0.40865 -0.40256 -0.39615 -0.39487 -0.38924 -0.38550 -0.38348 -0.37953 -0.37490 -0.37292 -0.36793 -0.36203 -0.35694 -0.35247 -0.34808 -0.33861 -0.33804 -0.33767 -0.33063 -0.30962 -0.29098 -0.27170 -0.26903 -0.26542 -0.25861 -0.24277 -0.04990 -0.04468 -0.02289 -0.02093 -0.01773 -0.01693 -0.00656 0.00170 0.00298 0.00953 0.01566 0.01623 0.01982 0.02663 0.03108 0.03249 0.03471 0.03729 0.04385 0.04860 0.04998 0.05062 0.05499 0.05911 0.06002 0.06561 0.06959 0.07006 0.07502 0.07821 0.07989 0.08323 0.08736 0.08902 0.09299 0.09885 0.09949 0.10133 0.10339 0.10619 0.10924 0.11348 0.11476 0.11893 0.12045 0.12170 0.12347 0.12818 0.12935 0.13411 0.13496 0.13746 0.13901 0.14020 0.14204 0.14344 0.14716 0.15192 0.15539 0.15724 0.15783 0.16045 0.16277 0.16454 0.16526 0.16983 0.17393 0.17530 0.17741 0.18029 0.18205 0.18384 0.18670 0.18792 0.19001 0.19247 0.19704 0.19825 0.20130 0.20144 0.20430 0.20654 0.20950 0.21060 0.21184 0.21326 0.21606 0.21649 0.21876 0.22090 0.22476 0.22774 0.22859 0.22954 0.23121 0.23383 0.23542 0.23628 0.24122 0.24367 0.24398 0.24602 0.24749 0.25124 0.25202 0.25466 0.25549 0.25873 0.26163 0.26180 0.26440 0.26705 0.26777 0.26919 0.27238 0.27427 0.27924 0.28052 0.28297 0.28509 0.28927 0.29145 0.29422 0.29685 0.29863 0.30005 0.30652 0.30931 0.31202 0.31393 0.31872 0.32242 0.32346 0.32475 0.33067 0.33439 0.33519 0.33819 0.34222 0.34601 0.34649 0.35086 0.35198 0.35441 0.35886 0.36341 0.36706 0.37151 0.37378 0.37673 0.38001 0.38436 0.38707 0.39090 0.39330 0.39552 0.40166 0.40605 0.40810 0.40973 0.41717 0.42076 0.42598 0.43622 0.43701 0.44143 0.44215 0.45275 0.45530 0.46091 0.46509 0.46953 0.47559 0.48222 0.48624 0.49284 0.49786 0.50401 0.50520 0.51110 0.51588 0.52200 0.53112 0.53861 0.54312 0.55154 0.55451 0.55874 0.56248 0.56526 0.57160 0.57331 0.57895 0.58198 0.58614 0.58973 0.59588 0.60290 0.60451 0.61129 0.61750 0.62017 0.62251 0.62804 0.63315 0.63771 0.63828 0.64809 0.65343 0.65437 0.65526 0.65774 0.66768 0.66881 0.67298 0.67684 0.67946 0.68446 0.68773 0.68890 0.69051 0.69656 0.70192 0.70355 0.70715 0.70751 0.71400 0.71519 0.71715 0.72238 0.72639 0.73249 0.73705 0.74177 0.74399 0.74894 0.75166 0.75520 0.76004 0.76680 0.76971 0.77415 0.77984 0.78152 0.78535 0.78842 0.79238 0.79906 0.80158 0.81024 0.81209 0.81562 0.82262 0.82810 0.83208 0.83631 0.83926 0.84617 0.84845 0.85458 0.85780 0.86384 0.86951 0.87771 0.87897 0.88491 0.88989 0.89619 0.90362 0.91342 0.91670 0.91789 0.91973 0.92326 0.93998 0.94457 0.95359 0.95874 0.96600 0.96791 0.97577 0.99029 0.99239 0.99584 1.00441 1.01109 1.01730 1.02131 1.02655 1.03656 1.03855 1.04177 1.04849 1.06183 1.06204 1.07109 1.07596 1.07913 1.08436 1.09072 1.10416 1.10745 1.11269 1.12071 1.12830 1.14228 1.14595 1.15595 1.16305 1.17568 1.18089 1.18499 1.19435 1.20447 1.21064 1.21697 1.23546 1.23671 1.25282 1.25846 1.26095 1.27680 1.29142 1.30047 1.31434 1.31512 1.32127 1.33885 1.34823 1.36647 1.37329 1.37528 1.38230 1.38531 1.39978 1.40648 1.40984 1.42782 1.43265 1.44284 1.44558 1.45235 1.46478 1.47327 1.47659 1.47895 1.48613 1.49293 1.49778 1.51005 1.51689 1.52198 1.52350 1.52483 1.53261 1.53838 1.54364 1.55142 1.55185 1.55819 1.56589 1.56958 1.57502 1.57781 1.58272 1.58610 1.58997 1.59861 1.60134 1.60693 1.61334 1.61921 1.62145 1.63806 1.64898 1.65331 1.65587 1.66149 1.66779 1.67307 1.67716 1.68063 1.68167 1.68938 1.69527 1.70492 1.70845 1.71524 1.72552 1.73447 1.73642 1.75212 1.75654 1.75836 1.76379 1.76954 1.77776 1.78916 1.79167 1.79739 1.80879 1.81430 1.81847 1.82642 1.83791 1.84250 1.85248 1.85801 1.87256 1.87597 1.88419 1.89050 1.89679 1.90358 1.90842 1.92359 1.92425 1.93127 1.93553 1.93907 1.94308 1.95277 1.96169 1.96597 1.97361 1.97906 1.98623 1.99321 1.99796 2.00747 2.00906 2.01817 2.02520 2.03084 2.03533 2.04335 2.04895 2.05603 2.06470 2.07818 2.08376 2.08626 2.10010 2.10330 2.10967 2.11677 2.11746 2.12413 2.13200 2.14511 2.14932 2.16658 2.18235 2.19528 2.19741 2.21511 2.23105 2.23441 2.24194 2.26209 2.27102 2.28911 2.29397 2.29966 2.32435 2.33493 2.34204 2.35347 2.36415 2.39173 2.41265 2.41818 2.42137 2.43060 2.44388 2.45059 2.46344 2.46638 2.48188 2.48477 2.49601 2.50785 2.51000 2.52459 2.53188 2.55192 2.56150 2.57886 2.58461 2.61522 2.62009 2.62852 2.65113 2.65705 2.66088 2.66528 2.67819 2.69191 2.71687 2.71741 2.72668 2.73446 2.74482 2.75065 2.75441 2.76407 2.76909 2.77102 2.77690 2.78094 2.78939 2.79083 2.79932 2.80028 2.80199 2.81249 2.81705 2.82350 2.82551 2.83342 2.84337 2.84600 2.85294 2.85408 2.87556 2.88301 2.89083 2.89406 2.89985 2.90328 2.90778 2.92208 2.93081 2.93671 2.94163 2.95231 2.95594 2.96749 2.97912 2.98178 2.98491 2.99780 3.01206 3.02775 3.03425 3.04669 3.06923 3.07871 3.09076 3.11129 3.11679 3.12278 3.13217 3.13829 3.15065 3.16339 3.16964 3.18343 3.19424 3.20189 3.22210 3.22986 3.25212 3.26819 3.29067 3.33390 3.33790 3.35263 3.35860 3.37816 3.38234 3.40580 3.43182 3.44449 3.45035 3.53306 3.54315 3.55097 3.55804 3.58225 3.60162 3.63484 3.63870 3.66610 3.67852 3.69866 3.70616 3.71686 3.73822 3.73953 3.74346 3.76330 3.77217 3.78363 3.79604 3.80960 3.82582 3.84739 3.86074 3.88939 3.90332 3.91955 3.95089 3.98903 4.00857 4.01547 4.02381 4.03376 4.03599 4.09886 4.10095 4.11316 4.13562 4.15196 4.15679 4.15894 4.17251 4.18481 4.19492 4.19879 4.26688 4.30893 4.37449 4.55471 4.57591 4.65566 4.70730 4.83806 4.85691 4.92379 4.96703 5.10458 5.14179 5.17252 5.23769 5.45463 5.47101 5.65084 5.88059 5.89145 6.32929 6.37838 6.38890 6.41288 6.43600 6.46892 6.50117 6.73330 6.81517 9.81449 23.52132 23.61863 23.64099 23.67756 23.79296 23.80750 23.87516 23.88514 23.94833 23.95699 23.96412 23.97731 23.98604 24.00308 24.02305 24.07702 24.07955 24.09205 24.09872 24.18386 24.19472 24.22036 24.34919 25.92277 26.21522 26.72377 35.87548 49.94126 49.99106 50.01550 66.75835 66.78205 66.83059 215.81456 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 N C C C 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 H 0.469718 -0.052857 -0.036142 -0.071261 0.151792 -0.295167 -0.072315 -0.309505 -0.129035 -0.065977 -0.213422 -0.160652 -0.786206 -0.096090 -0.086844 -0.045262 0.262396 -0.151267 0.624752 -0.381516 -0.064178 -0.514081 -0.530591 -0.035034 -0.016006 -0.205655 -0.179823 0.064890 -0.145058 -0.117741 -0.188455 0.206879 0.208523 0.168196 0.172701 0.160033 0.130654 0.173397 0.176255 0.197018 0.250360 0.218475 0.155831 0.166767 0.161958 0.163373 0.178110 0.165200 0.163710 0.159152 -0.00000 0.8050 1.4520 -4.9721 5.2420 -189.6293 -186.2592 -202.0873 4.7981 -2.2840 -35.3037 3.0293 6.3994 -9.4287 4.7981 -2.2840 -35.3037 57.5811 -46.6656 -111.1678 -10.1711 25.6924 -25.8912 26.4079 -90.4781 -47.6596 -5.2408 -6356.5579 -4648.3338 -4186.1108 -129.3720 -186.8302 64.4608 -217.0767 66.8149 -327.9165 -1782.4125 -1922.5336 -1587.0215 -105.7794 21.5700 -16.7275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 VALENTIN 2023-05-23T00:00:00.000 0 Wavefunction Lambdacyhalothrin/ CONF139 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5014871 RMSD=1.996e-09 Dipole=-2.0517166,0.1433016,0.1522649 Quadrupole=3.401907,-0.5903847,-2.8115223,-15.9953418,-21.6119493,-3.1813831 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -1.2255944915 2.2805481937 -3.3213368048 0 -1.0492880366 -1.3308983099 -1.7744734628 0 0.190648255 -0.4777752273 -3.3423253345 0 -1.9526047963 -0.6652085483 -3.6354880581 0 1.1642156446 1.5231848036 0.384787299 0 2.0152016673 3.5903476116 0.6602683007 0 0.2921892517 -3.4761797176 0.630715759 0 3.4524811634 0.9913286742 2.8424476322 0 -1.4977845556 2.7671753972 1.2945448169 0 -1.5011464683 2.5500749288 -0.1937522435 0 -0.3439642257 3.3420301477 0.4614548006 0 -2.4697434686 3.8019840948 1.8327582774 0 -1.2672293737 1.6144642286 2.25308119 0 -1.2940714811 1.2262074358 -0.8105260792 0 1.0511833939 2.8655692348 0.5185475414 0 -1.2007124931 1.0024524259 -2.1198271507 0 2.4860731584 0.9361102066 0.4020298232 0 -1.0052867686 -0.3640979886 -2.7114090986 0 2.3312982446 -0.4869452707 -0.0905149513 0 3.0260437671 0.9827757386 1.7721907661 0 1.4050378467 -1.3139187497 0.5498468343 0 3.0652240656 -0.9438782363 -1.1798990607 0 1.2068593506 -2.6055389857 0.077901916 0 2.8673898357 -2.2530584943 -1.6289744817 0 1.9432485314 -3.0843943628 -1.009673971 0 -0.5583471784 -2.9951783739 1.6291002532 0 -0.1733027414 -3.0981443402 2.9611905928 0 -1.7882896981 -2.4561953942 1.2659632537 0 -1.0414591293 -2.6408203205 3.9526960943 0 -2.649075296 -2.0032454001 2.2651384355 0 -2.2763975375 -2.0906133542 3.6070295133 0 -2.1499115533 3.2031899832 -0.7682801695 0 -0.3750432192 4.4128112176 0.3043629168 0 -3.4377780707 3.3335178667 2.0373380234 0 -2.094753781 4.2288831193 2.7678568553 0 -2.6296562403 4.6180894458 1.1236960683 0 -0.555317584 0.8761180221 1.8917624358 0 -0.8918892828 1.9980341431 3.2062814371 0 -2.2162396699 1.1064317367 2.44629264 0 -1.2234269857 0.3585062271 -0.1667193597 0 3.1541966743 1.5081039132 -0.2447544872 0 0.8390736752 -0.9404071338 1.3922263327 0 3.7738645719 -0.2917588707 -1.6768758299 0 3.4301071846 -2.6211458052 -2.4791989323 0 1.7704643244 -4.0952615419 -1.3599248981 0 0.7935026168 -3.5219891337 3.2065690702 0 -2.0572195587 -2.3966734172 0.2188379923 0 -0.7500421 -2.7142158455 4.9945216292 0 -3.610445785 -1.5821365784 1.9927825828 0 -2.9470361688 -1.7341920802 4.3807449248 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2256,2.2805,-3.3213;-1.0493,-1.3309,-1.7745;.1906,-.4778,-3.3423;-1.9526,-.6652,-3.6355;1.1642,1.5232,.3848;2.0152,3.5903,.6603;.2922,-3.4762,.6307;3.4525,.9913,2.8424;-1.4978,2.7672,1.2945;-1.5011,2.5501,-.1938;-.344,3.342,.4615;-2.4697,3.802,1.8328;-1.2672,1.6145,2.2531;-1.2941,1.2262,-.8105;1.0512,2.8656,.5185;-1.2007,1.0025,-2.1198;2.4861,.9361,.402;-1.0053,-.3641,-2.7114;2.3313,-.4869,-.0905;3.026,.9828,1.7722;1.405,-1.3139,.5498;3.0652,-.9439,-1.1799;1.2069,-2.6055,.0779;2.8674,-2.2531,-1.629;1.9432,-3.0844,-1.0097;-.5583,-2.9952,1.6291;-.1733,-3.0981,2.9612;-1.7883,-2.4562,1.266;-1.0415,-2.6408,3.9527;-2.6491,-2.0032,2.2651;-2.2764,-2.0906,3.607;-2.1499,3.2032,-.7683;-.375,4.4128,.3044;-3.4378,3.3335,2.0373;-2.0948,4.2289,2.7679;-2.6297,4.6181,1.1237;-.5553,.8761,1.8918;-.8919,1.998,3.2063;-2.2162,1.1064,2.4463;-1.2234,.3585,-.1667;3.1542,1.5081,-.2448;.8391,-.9404,1.3922;3.7739,-.2918,-1.6769;3.4301,-2.6211,-2.4792;1.7705,-4.0953,-1.3599;.7935,-3.522,3.2066;-2.0572,-2.3967,.2188;-.75,-2.7142,4.9945;-3.6104,-1.5821,1.9928;-2.947,-1.7342,4.3807; oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octano #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 Lambdacyhalothrin/ CONF139 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 14 12 12 12 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.1399343095 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 -0.0654395154 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932736 0.000000 3.100731 2.173343 0.000000 3.050364 2.173131 2.171315 0.000000 4.474388 4.208063 4.340857 5.537712 0.000000 5.298256 6.287903 5.991609 7.232342 2.252383 0.000000 7.145789 3.490950 4.978533 5.580426 5.080803 7.273614 0.000000 7.844662 6.853804 7.144875 8.597832 3.399871 3.685455 5.902358 0.000000 4.649436 5.139478 5.906020 6.024396 3.075942 3.663467 6.528718 5.482223 0.000000 3.151247 4.214832 4.684395 4.731533 2.914338 3.765132 6.341257 6.015532 1.504052 0.000000 4.026603 5.228108 5.417146 5.952363 2.364040 2.380515 6.849914 5.060427 1.534861 1.547760 0.000000 5.516101 6.432441 7.223262 7.079898 4.527163 4.640502 7.876855 6.632647 1.518291 2.571420 2.571180 0.000000 5.614226 4.994382 6.149101 6.351527 3.067699 4.149159 5.565834 4.797011 1.516803 2.630034 2.654586 2.531394 0.000000 2.724058 2.743702 3.393812 3.462879 2.749572 4.324776 5.167770 5.994093 2.616755 1.475098 2.645249 3.873472 3.088228 0.000000 4.502297 5.223051 5.179268 6.224560 1.353759 1.214380 6.387991 3.831386 2.666288 2.668576 1.475368 3.873106 3.154189 3.155022 0.000000 1.754358 2.363625 2.370962 2.375640 3.483840 4.976770 5.463734 6.802684 3.854923 2.489008 3.587570 5.007070 4.416029 1.331560 3.937418 0.000000 5.426550 4.730251 4.613918 6.210285 1.446465 2.708022 4.932923 2.625382 4.474428 4.342552 3.714982 5.900876 4.239556 3.980445 2.407342 4.467276 0.000000 2.722995 1.347029 1.356922 1.357203 4.225519 6.010757 4.747451 7.249428 5.108336 3.882895 4.923393 6.336429 5.350653 2.495160 5.009235 1.501872 4.855269 0.000000 5.545152 3.869927 3.893165 5.563312 2.372471 4.157873 3.689670 3.470535 5.212443 4.890990 4.703483 6.718921 4.780980 4.073894 3.639918 4.337224 1.513817 4.244641 0.000000 6.760522 5.877095 6.027516 7.532980 2.383974 3.009585 5.353430 1.152116 4.886435 5.178495 4.317530 6.176996 4.366060 5.039155 3.002766 5.745751 1.473461 6.178055 2.472332 0.000000 5.901397 3.380306 4.162077 5.404777 2.852086 4.943311 2.433176 3.842162 5.063228 4.891758 4.974403 6.544636 4.314794 3.948170 4.194557 4.391204 2.500623 4.165047 1.397107 3.065386 0.000000 5.778737 4.175226 3.627193 5.593405 3.485466 5.004794 4.169005 4.480432 6.380896 5.833690 5.717134 7.888928 6.091028 4.883561 4.631735 4.782247 2.524336 4.387565 1.390753 3.525389 2.425937 0.000000 6.430047 3.185311 4.154277 5.247510 4.140333 6.275474 1.378492 5.061915 6.136887 5.829875 6.158388 7.592976 5.353592 4.661141 5.491032 4.862511 3.779514 4.206888 2.404406 4.365323 1.389349 2.792257 0.000000 6.337997 4.026402 3.640350 5.457079 4.606089 6.333423 3.637841 5.555357 7.266668 6.649366 6.781424 8.782490 6.864631 5.485700 5.840446 5.233426 3.800155 4.442686 2.402792 4.697203 2.787063 1.398127 2.407287 0.000000 6.645898 3.551752 3.912459 5.284414 4.876597 6.880848 2.360163 5.807593 7.168752 6.654084 6.978144 8.658876 6.559879 5.394552 6.207520 5.274395 4.295582 4.357726 2.782477 5.045106 2.419992 2.422729 1.397996 1.388773 0.000000 7.265352 3.820362 5.622578 5.923563 4.993110 7.136592 1.396977 5.783701 5.848007 5.912825 6.447447 7.063733 4.705387 4.930838 6.178372 5.517983 5.121448 5.095327 4.195040 5.356534 2.801125 5.022806 2.382014 4.785548 3.637179 0.000000 8.337134 5.130012 6.836162 7.252673 5.457425 7.404034 2.406389 5.466644 6.239706 6.604484 6.910402 7.359264 4.889455 5.846536 6.559859 6.609630 5.467796 6.351818 4.733317 5.320098 3.389572 5.681333 3.234325 5.570422 4.499749 1.390441 0.000000 6.617907 3.325158 5.391351 5.221002 5.032815 7.168968 2.402561 6.468107 5.231521 5.222639 6.029322 6.320637 4.220921 4.256307 6.078027 4.875558 5.524880 4.561738 4.763295 5.938063 3.466260 5.641449 3.225633 5.486099 4.415601 1.391089 2.427772 0.000000 8.784380 5.875068 7.708060 7.893907 5.910492 7.681843 3.675867 5.883932 6.043213 6.659560 6.962023 6.931368 4.587713 6.140521 6.818567 7.083385 6.151841 7.042377 5.688781 5.867677 4.396066 6.788814 4.479979 6.825284 5.807784 2.399597 1.394964 2.794705 0.000000 7.182332 4.396571 6.467978 6.090386 5.523823 7.457840 3.673134 6.821272 5.002443 5.300624 6.094160 5.824071 3.872656 4.661021 6.359862 5.509982 6.203284 5.491345 5.714227 6.431664 4.455696 6.756017 4.473812 6.757064 5.743058 2.399921 2.795128 1.394441 2.416357 0.000000 8.259146 5.571673 7.548582 7.388551 5.939714 7.705488 4.168438 6.550038 5.436169 6.048384 6.568299 6.156958 4.071756 5.610799 6.721254 6.597048 6.489546 6.672274 6.121638 6.397518 4.847947 7.263787 4.985275 7.341708 6.333006 2.771667 2.419759 2.419192 1.395452 1.395419 0.000000 2.867704 4.773024 5.064922 4.819162 3.890427 4.420273 7.248105 7.022570 2.206949 1.085144 2.189285 2.688168 3.525876 2.154694 3.466543 2.751528 5.291657 4.220362 5.844459 6.178571 5.897406 6.675721 6.762046 7.462222 7.506394 6.833760 7.584375 6.024746 7.593994 6.046302 6.869038 0.000000 4.291350 6.145435 6.126678 6.617961 3.275016 2.552721 7.923881 5.726985 2.224663 2.232938 1.082689 2.663995 3.524804 3.498862 2.115173 4.264853 4.503662 5.684272 5.611401 5.048471 6.002032 6.537017 7.197982 7.660613 7.956712 7.527738 7.969560 7.078502 7.969201 7.083900 7.537724 2.400813 0.000000 5.892190 6.480090 7.525438 7.097641 5.214075 5.630033 7.890705 7.321866 2.153151 3.056483 3.472055 1.094717 2.777224 4.140841 4.761982 5.265012 6.596500 6.491531 7.239195 6.883116 6.874894 8.422337 7.790022 9.187319 8.912313 6.964925 7.271629 6.069317 6.715926 5.399536 5.764888 3.089835 3.680818 0.000000 6.452110 7.255131 8.044254 8.060717 4.860114 4.662766 8.344631 6.423328 2.159539 3.455705 3.028409 1.094198 2.790157 4.739407 4.100602 5.924409 6.117472 7.232204 7.071016 6.144195 6.920315 8.304674 8.052691 9.272031 9.168382 7.472909 7.577248 6.858562 7.050255 6.276896 6.377558 3.682303 3.009989 1.771737 0.000000 5.214768 6.803485 7.339435 7.142931 4.951554 4.779720 8.619594 7.286968 2.176283 2.699238 2.700237 1.092872 3.486184 4.126726 4.121421 5.063117 6.344167 6.493751 7.221271 6.754480 7.196998 8.286959 8.245808 9.219945 9.208202 7.906175 8.303633 7.125563 7.950936 6.719028 7.162292 2.410740 2.407639 1.771419 1.772249 0.000000 5.440413 4.307692 5.457579 5.905810 2.376229 3.935885 4.609881 4.120622 2.195680 2.836564 2.858526 3.497027 1.087440 2.823240 2.902496 4.065138 3.387176 4.788507 3.757648 3.584944 3.231098 5.084861 4.303172 5.822565 5.508795 3.880198 4.133325 3.607791 4.105196 3.579660 3.834808 3.877347 3.880790 3.790592 3.791891 4.346856 0.000000 6.542245 5.992870 7.084192 7.418072 3.523333 4.179572 6.164625 4.474303 2.147888 3.498024 3.104935 2.762322 1.093891 4.110013 3.428128 5.427153 4.516873 6.372722 5.237645 4.293899 4.827168 6.599407 5.948478 7.455446 7.186332 5.246992 5.152424 4.940499 4.700902 4.470312 4.335262 4.339604 3.810434 3.103465 2.572117 3.771165 1.760664 0.000000 5.968708 5.011708 6.466136 6.340053 3.981327 5.221572 5.530720 5.683712 2.144941 3.092782 3.527449 2.776093 1.093640 3.386976 4.181724 4.678841 5.130279 5.498250 5.445580 5.286893 4.750606 6.726581 5.577240 7.330571 6.841642 4.498846 4.702890 3.777384 4.206098 3.144878 3.401768 3.838525 4.348564 2.572802 3.141316 3.775171 1.766129 1.768175 0.000000 3.694030 2.338650 3.575395 3.689451 2.713203 4.649454 4.199739 5.596398 2.830592 2.209261 3.173243 4.172380 2.726680 1.082766 3.453811 2.056651 3.797037 2.654277 3.654677 4.712440 3.196764 4.595135 3.840794 5.068850 4.753101 3.861930 4.778600 3.208457 5.098888 3.677537 4.620402 3.051635 4.168820 4.314153 4.934649 4.667623 2.225228 3.764984 2.893597 0.000000 5.407828 5.298043 4.724540 6.503828 2.087241 2.540101 5.813830 3.144336 5.059213 4.770799 4.012374 6.419240 5.079321 4.492956 2.616870 4.768314 1.091740 5.185637 2.163602 2.088172 3.413907 2.625762 4.562706 4.018043 4.810669 6.129752 6.524405 6.513533 7.241249 7.232365 7.568247 5.592938 4.603736 7.210701 6.635507 6.708027 4.327194 5.340458 6.020354 4.526727 0.000000 6.070839 3.707611 4.801090 5.757353 2.681406 4.737803 2.703539 3.558742 4.383676 4.491706 4.539293 5.799363 3.421250 3.754550 3.910724 4.502216 2.685966 4.535815 2.151949 2.936979 1.081402 3.401703 2.152993 3.868433 3.403676 2.496193 2.853486 3.035885 3.603306 3.749504 3.991803 5.547181 5.595934 6.080630 6.100923 6.557521 2.343849 3.862831 3.825643 2.893337 3.746292 0.000000 5.857952 4.934788 3.955725 6.063669 3.788765 4.860647 5.252388 4.708916 6.780612 6.172634 5.893504 8.249782 6.670148 5.360854 4.711857 5.159225 2.736406 4.890376 2.153053 3.752297 3.407997 1.083705 3.875866 2.161177 3.405162 6.083257 6.705788 6.654521 7.771584 7.728054 8.231719 6.937675 6.578125 8.885145 8.639012 8.541364 5.730701 7.131454 7.405188 5.260831 2.382114 4.295711 0.000000 6.812588 4.714484 3.979085 5.842626 5.523781 7.102173 4.499909 6.431982 8.219444 7.502137 7.645294 9.729225 7.899357 6.316998 6.689529 5.891019 4.674051 4.982058 3.386444 5.588008 3.871029 2.152800 3.388486 1.083984 2.141227 5.738100 6.542930 6.425349 7.833554 7.736084 8.359895 8.245407 8.467818 10.150122 10.245905 10.104856 6.871664 8.505361 8.368783 5.990098 4.703145 4.952400 2.487556 0.000000 7.312623 3.970461 4.417232 5.550198 5.914262 7.950451 2.555623 6.809003 8.051130 7.498259 7.943648 9.515202 7.408263 6.165326 7.245632 5.949120 5.378781 4.842818 3.865991 6.096974 3.393616 3.411749 2.145756 2.160867 1.083689 3.945607 4.841953 4.716626 6.184356 6.086867 6.713147 8.305828 8.930866 9.687825 10.063294 10.072334 6.379447 8.066388 7.578833 5.497561 5.878437 4.288931 4.310534 2.486002 0.000000 8.964360 5.745219 7.246978 7.906709 5.792552 7.652551 2.624583 5.250980 6.961280 7.327862 7.479588 8.134907 5.615951 6.560517 6.934894 7.267597 5.532168 6.944810 4.737834 5.228249 3.508236 5.572116 3.286229 5.412363 4.392051 2.143230 1.083775 3.401106 2.168006 3.878688 3.410791 8.348122 8.529323 8.140566 8.283146 9.072886 4.784494 5.771586 5.573047 5.523163 6.541127 3.155706 6.570006 6.331758 4.704887 0.000000 5.924596 2.474893 4.627847 4.226671 5.076463 7.254233 2.618148 6.979877 5.304286 4.994974 5.993899 6.418588 4.566339 3.842818 6.119084 4.213907 5.637598 3.718101 4.796024 6.298662 3.642685 5.505135 3.273790 5.261826 4.240984 2.143284 3.400250 1.082745 3.877251 2.166200 3.409040 5.686956 7.014707 6.168304 7.099078 7.096009 3.970586 5.440245 4.154346 2.904286 6.528481 3.447617 6.482742 6.118868 4.475361 4.280127 0.000000 9.712225 6.915375 8.682717 8.951070 6.547488 8.135100 4.550784 6.001973 6.655419 7.429341 7.575732 7.444124 5.149801 7.037150 7.376500 8.039321 6.699873 8.060370 6.349251 6.189506 5.134232 7.470865 5.292865 7.561030 6.590995 3.382565 2.148130 3.879005 1.084302 3.400197 2.154942 8.377661 8.540066 7.248720 7.414372 8.501702 4.749266 5.042145 4.820846 6.025290 7.779529 4.318358 8.416744 8.563808 6.974183 2.496358 4.961522 0.000000 6.989114 4.562331 6.643140 5.938571 5.918282 7.757454 4.546778 7.565024 4.885426 5.128864 6.104284 5.505957 3.971986 4.594663 6.609557 5.422220 6.785249 5.513610 6.390923 7.118316 5.225809 7.418750 5.283990 7.451820 6.489610 3.382936 3.879439 2.147673 3.400260 1.084317 2.155000 5.714541 7.018404 4.918888 6.055247 6.337197 3.922630 4.656259 3.062333 3.758644 7.766373 4.535494 8.346227 8.405209 6.819871 4.962970 2.494566 4.298133 0.000000 8.854579 6.453744 8.430271 8.148105 6.593980 8.174134 5.252601 7.123808 5.646881 6.432073 6.921333 6.113043 4.308388 6.200448 7.215271 7.266107 7.244264 7.479719 7.029125 7.061455 5.813171 8.227553 6.043885 8.378156 7.402334 3.855836 3.401338 3.400860 2.153236 2.153360 1.084171 7.178134 7.811382 5.604825 6.235869 7.145668 4.327710 4.419559 3.513590 5.294303 8.314612 4.888350 9.162199 9.408160 7.796458 4.308891 4.307218 2.482731 2.483062 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8079,-1.5268,-1.0002;-.0641,-2.0479,-1.4502;1.3077,-3.1758,-.1974;1.5917,-3.1305,-2.3496;.9093,.8058,1.4852;2.3899,1.9162,2.769;-3.3085,-1.3208,-.3863;-1.1324,2.2107,3.8127;1.8376,2.6783,-.7716;2.4345,1.3089,-.9466;2.6023,2.0502,.4017;2.5572,3.8262,-1.457;.335,2.8746,-.7059;1.6157,.0885,-1.0734;1.9839,1.6089,1.6665;2.1003,-1.1499,-1.1404;.2286,.2888,2.6521;1.2339,-2.3681,-1.2853;-.6901,-.8103,2.1627;-.522,1.3761,3.3044;-1.5965,-.5124,1.1421;-.6029,-2.0943,2.6898;-2.4095,-1.5207,.6395;-1.4427,-3.0921,2.1858;-2.3421,-2.8145,1.1647;-3.312,-.0809,-1.0298;-4.1478,.9275,-.5629;-2.5031,.1022,-2.1465;-4.1653,2.153,-1.2291;-2.5293,1.3307,-2.8058;-3.3554,2.3574,-2.3469;3.372,1.2647,-1.4913;3.5896,2.4565,.5814;2.1861,3.941,-2.4804;2.3765,4.7641,-.9231;3.6366,3.6609,-1.5028;-.1928,2.0715,-.197;.1083,3.8061,-.1792;-.066,2.9565,-1.7201;.5391,.1889,-1.1309;.9586,-.095,3.3674;-1.6471,.4903,.7402;.1106,-2.3186,3.474;-1.383,-4.0981,2.5851;-2.986,-3.5843,.7557;-4.7628,.7495,.3115;-1.8687,-.7072,-2.4851;-4.8116,2.947,-.8719;-1.9032,1.4835,-3.6778;-3.3703,3.3123,-2.8602; 0.1518629 0.1288502 0.1158960 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.42D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148712754 -1928.50148713 1 1.921695138557e+03 -1.142359937904e+04 4.125325424486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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 4.6440 266.98 0.0536 0.000 116 117 0.59306 116 118 -0.34421 -1928.33082274 2 Singlet-A 4.7296 262.14 0.0319 0.000 116 117 0.37698 116 118 0.58041 3 Singlet-A 5.1065 242.80 0.0068 0.000 114 120 0.12226 115 117 -0.42043 115 118 0.47631 115 119 -0.15226 116 120 -0.14748 4 Singlet-A 5.1947 238.68 0.0083 0.000 114 117 -0.18575 115 117 0.52397 115 118 0.28085 115 119 -0.12327 116 119 0.13867 116 120 -0.21343 5 Singlet-A 5.2385 236.68 0.0448 0.000 111 117 0.17606 113 117 0.18382 114 117 0.50197 115 117 0.10350 116 119 0.27272 116 120 -0.21597 6 Singlet-A 5.2502 236.15 0.0299 0.000 113 117 0.11063 114 117 0.23769 115 117 0.19118 115 118 0.31157 116 119 -0.36366 116 120 0.36437 7 Singlet-A 5.2987 233.99 0.0184 0.000 116 119 0.50029 116 120 0.45130 8 Singlet-A 5.4080 229.26 0.1097 0.000 111 117 0.15441 112 117 0.14266 113 117 0.56117 114 117 -0.29243 116 121 -0.10337 9 Singlet-A 5.4140 229.01 0.0083 0.000 112 117 -0.10116 112 118 -0.10335 113 117 -0.15531 114 118 0.55858 115 119 0.17171 116 121 -0.24627 116 122 0.12353 10 Singlet-A 5.4417 227.84 0.0075 0.000 112 118 0.13731 112 120 -0.12384 113 118 -0.16915 113 120 0.16397 114 118 -0.10998 114 119 0.11279 114 120 -0.22215 115 118 0.25301 115 119 0.40655 115 120 0.15839 116 120 -0.15891 116 121 0.14248 PT114363.100S 2023-05-23T02:17:47.000 -101.57462 -24.72974 -24.72438 -24.72345 -19.19288 -19.17172 -19.13178 -14.33433 -10.44864 -10.32569 -10.29231 -10.25913 -10.24993 -10.24096 -10.23320 -10.21522 -10.21224 -10.20705 -10.20634 -10.20568 -10.18567 -10.18459 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24353 -1.33251 -1.24665 -1.24049 -1.13465 -1.08925 -1.04524 -0.93461 -0.91250 -0.89341 -0.88035 -0.86467 -0.81716 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72709 -0.69736 -0.67875 -0.64957 -0.64354 -0.62433 -0.62298 -0.61505 -0.61073 -0.60829 -0.59153 -0.56302 -0.55936 -0.55246 -0.54924 -0.51890 -0.51060 -0.50625 -0.49614 -0.49005 -0.48771 -0.48390 -0.48170 -0.47884 -0.46922 -0.46069 -0.45404 -0.45333 -0.44988 -0.44674 -0.44327 -0.44013 -0.43208 -0.42901 -0.42530 -0.42291 -0.41631 -0.40865 -0.40256 -0.39615 -0.39487 -0.38924 -0.38550 -0.38348 -0.37953 -0.37490 -0.37292 -0.36793 -0.36203 -0.35694 -0.35247 -0.34808 -0.33861 -0.33804 -0.33767 -0.33063 -0.30962 -0.29098 -0.27170 -0.26903 -0.26542 -0.25861 -0.24277 -0.04990 -0.04468 -0.02289 -0.02093 -0.01773 -0.01693 -0.00656 0.00170 0.00298 0.00953 0.01566 0.01623 0.01982 0.02663 0.03108 0.03249 0.03471 0.03729 0.04385 0.04860 0.04998 0.05062 0.05499 0.05911 0.06002 0.06561 0.06959 0.07006 0.07502 0.07821 0.07989 0.08323 0.08736 0.08902 0.09299 0.09885 0.09949 0.10133 0.10339 0.10619 0.10924 0.11348 0.11476 0.11893 0.12045 0.12170 0.12347 0.12818 0.12935 0.13411 0.13496 0.13746 0.13901 0.14020 0.14204 0.14344 0.14716 0.15192 0.15539 0.15724 0.15783 0.16045 0.16277 0.16454 0.16526 0.16983 0.17393 0.17530 0.17741 0.18029 0.18205 0.18384 0.18670 0.18792 0.19001 0.19247 0.19704 0.19825 0.20130 0.20144 0.20430 0.20654 0.20950 0.21060 0.21184 0.21326 0.21606 0.21649 0.21876 0.22090 0.22476 0.22774 0.22859 0.22954 0.23121 0.23383 0.23542 0.23628 0.24122 0.24367 0.24398 0.24602 0.24749 0.25124 0.25202 0.25466 0.25549 0.25873 0.26163 0.26180 0.26440 0.26705 0.26777 0.26919 0.27238 0.27427 0.27924 0.28052 0.28297 0.28509 0.28927 0.29145 0.29422 0.29685 0.29863 0.30005 0.30652 0.30931 0.31202 0.31393 0.31872 0.32242 0.32346 0.32475 0.33067 0.33439 0.33519 0.33819 0.34222 0.34601 0.34649 0.35086 0.35198 0.35441 0.35886 0.36341 0.36706 0.37151 0.37378 0.37673 0.38001 0.38436 0.38707 0.39090 0.39330 0.39552 0.40166 0.40605 0.40810 0.40973 0.41717 0.42076 0.42598 0.43622 0.43701 0.44143 0.44215 0.45275 0.45530 0.46091 0.46509 0.46953 0.47559 0.48222 0.48624 0.49284 0.49786 0.50401 0.50520 0.51110 0.51588 0.52200 0.53112 0.53861 0.54312 0.55154 0.55451 0.55874 0.56248 0.56526 0.57160 0.57331 0.57895 0.58198 0.58614 0.58973 0.59588 0.60290 0.60451 0.61129 0.61750 0.62017 0.62251 0.62804 0.63315 0.63771 0.63828 0.64809 0.65343 0.65437 0.65526 0.65774 0.66768 0.66881 0.67298 0.67684 0.67946 0.68446 0.68773 0.68890 0.69051 0.69656 0.70192 0.70355 0.70715 0.70751 0.71400 0.71519 0.71715 0.72238 0.72639 0.73249 0.73705 0.74177 0.74399 0.74894 0.75166 0.75520 0.76004 0.76680 0.76971 0.77415 0.77984 0.78152 0.78535 0.78842 0.79238 0.79906 0.80158 0.81024 0.81209 0.81562 0.82262 0.82810 0.83208 0.83631 0.83926 0.84617 0.84845 0.85458 0.85780 0.86384 0.86951 0.87771 0.87897 0.88491 0.88989 0.89619 0.90362 0.91342 0.91670 0.91789 0.91973 0.92326 0.93998 0.94457 0.95359 0.95874 0.96600 0.96791 0.97577 0.99029 0.99239 0.99584 1.00441 1.01109 1.01730 1.02131 1.02655 1.03656 1.03855 1.04177 1.04849 1.06183 1.06204 1.07109 1.07596 1.07913 1.08436 1.09072 1.10416 1.10745 1.11269 1.12071 1.12830 1.14228 1.14595 1.15595 1.16305 1.17568 1.18089 1.18499 1.19435 1.20447 1.21064 1.21697 1.23546 1.23671 1.25282 1.25846 1.26095 1.27680 1.29142 1.30047 1.31434 1.31512 1.32127 1.33885 1.34823 1.36647 1.37329 1.37528 1.38230 1.38531 1.39978 1.40648 1.40984 1.42782 1.43265 1.44284 1.44558 1.45235 1.46478 1.47327 1.47659 1.47895 1.48613 1.49293 1.49778 1.51005 1.51689 1.52198 1.52350 1.52483 1.53261 1.53838 1.54364 1.55142 1.55185 1.55819 1.56589 1.56958 1.57502 1.57781 1.58272 1.58610 1.58997 1.59861 1.60134 1.60693 1.61334 1.61921 1.62145 1.63806 1.64898 1.65331 1.65587 1.66149 1.66779 1.67307 1.67716 1.68063 1.68167 1.68938 1.69527 1.70492 1.70845 1.71524 1.72552 1.73447 1.73642 1.75212 1.75654 1.75836 1.76379 1.76954 1.77776 1.78916 1.79167 1.79739 1.80879 1.81430 1.81847 1.82642 1.83791 1.84250 1.85248 1.85801 1.87256 1.87597 1.88419 1.89050 1.89679 1.90358 1.90842 1.92359 1.92425 1.93127 1.93553 1.93907 1.94308 1.95277 1.96169 1.96597 1.97361 1.97906 1.98623 1.99321 1.99796 2.00747 2.00906 2.01817 2.02520 2.03084 2.03533 2.04335 2.04895 2.05603 2.06470 2.07818 2.08376 2.08626 2.10010 2.10330 2.10967 2.11677 2.11746 2.12413 2.13200 2.14511 2.14932 2.16658 2.18235 2.19528 2.19741 2.21511 2.23105 2.23441 2.24194 2.26209 2.27102 2.28911 2.29397 2.29966 2.32435 2.33493 2.34204 2.35347 2.36415 2.39173 2.41265 2.41818 2.42137 2.43060 2.44388 2.45059 2.46344 2.46638 2.48188 2.48477 2.49601 2.50785 2.51000 2.52459 2.53188 2.55192 2.56150 2.57886 2.58461 2.61522 2.62009 2.62852 2.65113 2.65705 2.66088 2.66528 2.67819 2.69191 2.71687 2.71741 2.72668 2.73446 2.74482 2.75065 2.75441 2.76407 2.76909 2.77102 2.77690 2.78094 2.78939 2.79083 2.79932 2.80028 2.80199 2.81249 2.81705 2.82350 2.82551 2.83342 2.84337 2.84600 2.85294 2.85408 2.87556 2.88301 2.89083 2.89406 2.89985 2.90328 2.90778 2.92208 2.93081 2.93671 2.94163 2.95231 2.95594 2.96749 2.97912 2.98178 2.98491 2.99780 3.01206 3.02775 3.03425 3.04669 3.06923 3.07871 3.09076 3.11129 3.11679 3.12278 3.13217 3.13829 3.15065 3.16339 3.16964 3.18343 3.19424 3.20189 3.22210 3.22986 3.25212 3.26819 3.29067 3.33390 3.33790 3.35263 3.35860 3.37816 3.38234 3.40580 3.43182 3.44449 3.45035 3.53306 3.54315 3.55097 3.55804 3.58225 3.60162 3.63484 3.63870 3.66610 3.67852 3.69866 3.70616 3.71686 3.73822 3.73953 3.74346 3.76330 3.77217 3.78363 3.79604 3.80960 3.82582 3.84739 3.86074 3.88939 3.90332 3.91955 3.95089 3.98903 4.00857 4.01547 4.02381 4.03376 4.03599 4.09886 4.10095 4.11316 4.13562 4.15196 4.15679 4.15894 4.17251 4.18481 4.19492 4.19879 4.26688 4.30893 4.37449 4.55471 4.57591 4.65566 4.70730 4.83806 4.85691 4.92379 4.96703 5.10458 5.14179 5.17252 5.23769 5.45463 5.47101 5.65084 5.88059 5.89145 6.32929 6.37838 6.38890 6.41288 6.43600 6.46892 6.50117 6.73330 6.81517 9.81449 23.52132 23.61863 23.64099 23.67756 23.79296 23.80750 23.87516 23.88514 23.94833 23.95699 23.96412 23.97731 23.98604 24.00308 24.02305 24.07702 24.07955 24.09205 24.09872 24.18386 24.19472 24.22036 24.34919 25.92277 26.21522 26.72377 35.87548 49.94126 49.99106 50.01550 66.75835 66.78205 66.83059 215.81456 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 N C C C 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 H 0.469718 -0.052857 -0.036142 -0.071261 0.151792 -0.295167 -0.072315 -0.309505 -0.129035 -0.065977 -0.213422 -0.160652 -0.786206 -0.096090 -0.086844 -0.045262 0.262396 -0.151267 0.624752 -0.381515 -0.064178 -0.514081 -0.530591 -0.035034 -0.016006 -0.205655 -0.179823 0.064890 -0.145058 -0.117741 -0.188455 0.206879 0.208523 0.168196 0.172701 0.160033 0.130654 0.173397 0.176255 0.197018 0.250360 0.218475 0.155831 0.166767 0.161958 0.163373 0.178110 0.165200 0.163710 0.159152 -0.00000 0.8051 1.4520 -4.9721 5.2420 -189.6293 -186.2592 -202.0873 4.7981 -2.2840 -35.3037 3.0293 6.3994 -9.4287 4.7981 -2.2840 -35.3037 57.5812 -46.6657 -111.1678 -10.1711 25.6924 -25.8912 26.4079 -90.4781 -47.6596 -5.2407 -6356.5579 -4648.3338 -4186.1108 -129.3721 -186.8302 64.4609 -217.0767 66.8150 -327.9166 -1782.4125 -1922.5336 -1587.0215 -105.7794 21.5700 -16.7275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 VALENTIN 2023-05-23T00:00:00.000 0 Electronic spectrum Lambdacyhalothrin/ CONF139 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5014871 RMSD=5.837e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -1.2255944915 2.2805481937 -3.3213368048 0 -1.0492880366 -1.3308983099 -1.7744734628 0 0.190648255 -0.4777752273 -3.3423253345 0 -1.9526047963 -0.6652085483 -3.6354880581 0 1.1642156446 1.5231848036 0.384787299 0 2.0152016673 3.5903476116 0.6602683007 0 0.2921892517 -3.4761797176 0.630715759 0 3.4524811634 0.9913286742 2.8424476322 0 -1.4977845556 2.7671753972 1.2945448169 0 -1.5011464683 2.5500749288 -0.1937522435 0 -0.3439642257 3.3420301477 0.4614548006 0 -2.4697434686 3.8019840948 1.8327582774 0 -1.2672293737 1.6144642286 2.25308119 0 -1.2940714811 1.2262074358 -0.8105260792 0 1.0511833939 2.8655692348 0.5185475414 0 -1.2007124931 1.0024524259 -2.1198271507 0 2.4860731584 0.9361102066 0.4020298232 0 -1.0052867686 -0.3640979886 -2.7114090986 0 2.3312982446 -0.4869452707 -0.0905149513 0 3.0260437671 0.9827757386 1.7721907661 0 1.4050378467 -1.3139187497 0.5498468343 0 3.0652240656 -0.9438782363 -1.1798990607 0 1.2068593506 -2.6055389857 0.077901916 0 2.8673898357 -2.2530584943 -1.6289744817 0 1.9432485314 -3.0843943628 -1.009673971 0 -0.5583471784 -2.9951783739 1.6291002532 0 -0.1733027414 -3.0981443402 2.9611905928 0 -1.7882896981 -2.4561953942 1.2659632537 0 -1.0414591293 -2.6408203205 3.9526960943 0 -2.649075296 -2.0032454001 2.2651384355 0 -2.2763975375 -2.0906133542 3.6070295133 0 -2.1499115533 3.2031899832 -0.7682801695 0 -0.3750432192 4.4128112176 0.3043629168 0 -3.4377780707 3.3335178667 2.0373380234 0 -2.094753781 4.2288831193 2.7678568553 0 -2.6296562403 4.6180894458 1.1236960683 0 -0.555317584 0.8761180221 1.8917624358 0 -0.8918892828 1.9980341431 3.2062814371 0 -2.2162396699 1.1064317367 2.44629264 0 -1.2234269857 0.3585062271 -0.1667193597 0 3.1541966743 1.5081039132 -0.2447544872 0 0.8390736752 -0.9404071338 1.3922263327 0 3.7738645719 -0.2917588707 -1.6768758299 0 3.4301071846 -2.6211458052 -2.4791989323 0 1.7704643244 -4.0952615419 -1.3599248981 0 0.7935026168 -3.5219891337 3.2065690702 0 -2.0572195587 -2.3966734172 0.2188379923 0 -0.7500421 -2.7142158455 4.9945216292 0 -3.610445785 -1.5821365784 1.9927825828 0 -2.9470361688 -1.7341920802 4.3807449248 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2256,2.2805,-3.3213;-1.0493,-1.3309,-1.7745;.1906,-.4778,-3.3423;-1.9526,-.6652,-3.6355;1.1642,1.5232,.3848;2.0152,3.5903,.6603;.2922,-3.4762,.6307;3.4525,.9913,2.8424;-1.4978,2.7672,1.2945;-1.5011,2.5501,-.1938;-.344,3.342,.4615;-2.4697,3.802,1.8328;-1.2672,1.6145,2.2531;-1.2941,1.2262,-.8105;1.0512,2.8656,.5185;-1.2007,1.0025,-2.1198;2.4861,.9361,.402;-1.0053,-.3641,-2.7114;2.3313,-.4869,-.0905;3.026,.9828,1.7722;1.405,-1.3139,.5498;3.0652,-.9439,-1.1799;1.2069,-2.6055,.0779;2.8674,-2.2531,-1.629;1.9432,-3.0844,-1.0097;-.5583,-2.9952,1.6291;-.1733,-3.0981,2.9612;-1.7883,-2.4562,1.266;-1.0415,-2.6408,3.9527;-2.6491,-2.0032,2.2651;-2.2764,-2.0906,3.607;-2.1499,3.2032,-.7683;-.375,4.4128,.3044;-3.4378,3.3335,2.0373;-2.0948,4.2289,2.7679;-2.6297,4.6181,1.1237;-.5553,.8761,1.8918;-.8919,1.998,3.2063;-2.2162,1.1064,2.4463;-1.2234,.3585,-.1667;3.1542,1.5081,-.2448;.8391,-.9404,1.3922;3.7739,-.2918,-1.6769;3.4301,-2.6211,-2.4792;1.7705,-4.0953,-1.3599;.7935,-3.522,3.2066;-2.0572,-2.3967,.2188;-.75,-2.7142,4.9945;-3.6104,-1.5821,1.9928;-2.947,-1.7342,4.3807; oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octano #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 Lambdacyhalothrin/ CONF139 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 14 12 12 12 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3448.1399343095 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 -0.0654395154 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932736 0.000000 3.100731 2.173343 0.000000 3.050364 2.173131 2.171315 0.000000 4.474388 4.208063 4.340857 5.537712 0.000000 5.298256 6.287903 5.991609 7.232342 2.252383 0.000000 7.145789 3.490950 4.978533 5.580426 5.080803 7.273614 0.000000 7.844662 6.853804 7.144875 8.597832 3.399871 3.685455 5.902358 0.000000 4.649436 5.139478 5.906020 6.024396 3.075942 3.663467 6.528718 5.482223 0.000000 3.151247 4.214832 4.684395 4.731533 2.914338 3.765132 6.341257 6.015532 1.504052 0.000000 4.026603 5.228108 5.417146 5.952363 2.364040 2.380515 6.849914 5.060427 1.534861 1.547760 0.000000 5.516101 6.432441 7.223262 7.079898 4.527163 4.640502 7.876855 6.632647 1.518291 2.571420 2.571180 0.000000 5.614226 4.994382 6.149101 6.351527 3.067699 4.149159 5.565834 4.797011 1.516803 2.630034 2.654586 2.531394 0.000000 2.724058 2.743702 3.393812 3.462879 2.749572 4.324776 5.167770 5.994093 2.616755 1.475098 2.645249 3.873472 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7.265352 3.820362 5.622578 5.923563 4.993110 7.136592 1.396977 5.783701 5.848007 5.912825 6.447447 7.063733 4.705387 4.930838 6.178372 5.517983 5.121448 5.095327 4.195040 5.356534 2.801125 5.022806 2.382014 4.785548 3.637179 0.000000 8.337134 5.130012 6.836162 7.252673 5.457425 7.404034 2.406389 5.466644 6.239706 6.604484 6.910402 7.359264 4.889455 5.846536 6.559859 6.609630 5.467796 6.351818 4.733317 5.320098 3.389572 5.681333 3.234325 5.570422 4.499749 1.390441 0.000000 6.617907 3.325158 5.391351 5.221002 5.032815 7.168968 2.402561 6.468107 5.231521 5.222639 6.029322 6.320637 4.220921 4.256307 6.078027 4.875558 5.524880 4.561738 4.763295 5.938063 3.466260 5.641449 3.225633 5.486099 4.415601 1.391089 2.427772 0.000000 8.784380 5.875068 7.708060 7.893907 5.910492 7.681843 3.675867 5.883932 6.043213 6.659560 6.962023 6.931368 4.587713 6.140521 6.818567 7.083385 6.151841 7.042377 5.688781 5.867677 4.396066 6.788814 4.479979 6.825284 5.807784 2.399597 1.394964 2.794705 0.000000 7.182332 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3.922630 4.656259 3.062333 3.758644 7.766373 4.535494 8.346227 8.405209 6.819871 4.962970 2.494566 4.298133 0.000000 8.854579 6.453744 8.430271 8.148105 6.593980 8.174134 5.252601 7.123808 5.646881 6.432073 6.921333 6.113043 4.308388 6.200448 7.215271 7.266107 7.244264 7.479719 7.029125 7.061455 5.813171 8.227553 6.043885 8.378156 7.402334 3.855836 3.401338 3.400860 2.153236 2.153360 1.084171 7.178134 7.811382 5.604825 6.235869 7.145668 4.327710 4.419559 3.513590 5.294303 8.314612 4.888350 9.162199 9.408160 7.796458 4.308891 4.307218 2.482731 2.483062 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8079,-1.5268,-1.0002;-.0641,-2.0479,-1.4502;1.3077,-3.1758,-.1974;1.5917,-3.1305,-2.3496;.9093,.8058,1.4852;2.3899,1.9162,2.769;-3.3085,-1.3208,-.3863;-1.1324,2.2107,3.8127;1.8376,2.6783,-.7716;2.4345,1.3089,-.9466;2.6023,2.0502,.4017;2.5572,3.8262,-1.457;.335,2.8746,-.7059;1.6157,.0885,-1.0734;1.9839,1.6089,1.6665;2.1003,-1.1499,-1.1404;.2286,.2888,2.6521;1.2339,-2.3681,-1.2853;-.6901,-.8103,2.1627;-.522,1.3761,3.3044;-1.5965,-.5124,1.1421;-.6029,-2.0943,2.6898;-2.4095,-1.5207,.6395;-1.4427,-3.0921,2.1858;-2.3421,-2.8145,1.1647;-3.312,-.0809,-1.0298;-4.1478,.9275,-.5629;-2.5031,.1022,-2.1465;-4.1653,2.153,-1.2291;-2.5293,1.3307,-2.8058;-3.3554,2.3574,-2.3469;3.372,1.2647,-1.4913;3.5896,2.4565,.5814;2.1861,3.941,-2.4804;2.3765,4.7641,-.9231;3.6366,3.6609,-1.5028;-.1928,2.0715,-.197;.1083,3.8061,-.1792;-.066,2.9565,-1.7201;.5391,.1889,-1.1309;.9586,-.095,3.3674;-1.6471,.4903,.7402;.1106,-2.3186,3.474;-1.383,-4.0981,2.5851;-2.986,-3.5843,.7557;-4.7628,.7495,.3115;-1.8687,-.7072,-2.4851;-4.8116,2.947,-.8719;-1.9032,1.4835,-3.6778;-3.3703,3.3123,-2.8602; 0.1518629 0.1288502 0.1158960 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= 1388 RedAO= T EigKep= 1.27D-06 NBF= 1388 NBsUse= 1381 1.00D-06 EigRej= 9.95D-07 NBFU= 1381 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= 1559 1559 1559 1559 1559 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50676790366 -1928.55592648629 -0.049158582638 -1928.60516447126 -0.049237984965 -1928.60593956640 -0.000775095145 -1928.60602944993 -0.000089883530 -1928.60603572270 -0.000006272763 -1928.60603737650 -0.000001653804 -1928.60603749755 -0.000000121050 -1928.60603752035 -0.000000022800 -1928.60603752119 -0.000000000838 -1928.60603752066 0.000000000528 -1928.60603752082 -0.000000000162 -1928.60603752 12 1.921222711825e+03 -1.142378268999e+04 4.125876611777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4241725993 LenY= 4239246943 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. PT95212.800S 2023-05-23T03:24:50.000 -101.57219 -24.72738 -24.72217 -24.72124 -19.19178 -19.17121 -19.12985 -14.33197 -10.44327 -10.32196 -10.28986 -10.25596 -10.24790 -10.23890 -10.23140 -10.21266 -10.21079 -10.20519 -10.20450 -10.20369 -10.18413 -10.18271 -10.18176 -10.18168 -10.18115 -10.18045 -10.18031 -10.18013 -10.17773 -10.16244 -10.16128 -9.48672 -7.25070 -7.24191 -7.24152 -1.32641 -1.24188 -1.23588 -1.13055 -1.08602 -1.04120 -0.93057 -0.90920 -0.89047 -0.87807 -0.86259 -0.81466 -0.79514 -0.76923 -0.75790 -0.75326 -0.74722 -0.73623 -0.72503 -0.69644 -0.67633 -0.64730 -0.64047 -0.62244 -0.62127 -0.61182 -0.60709 -0.60566 -0.58967 -0.56091 -0.55767 -0.55042 -0.54737 -0.51739 -0.50881 -0.50473 -0.49474 -0.48796 -0.48584 -0.48220 -0.48009 -0.47733 -0.46748 -0.45918 -0.45264 -0.45169 -0.44838 -0.44530 -0.44172 -0.43849 -0.43072 -0.42777 -0.42334 -0.42180 -0.41542 -0.40790 -0.40148 -0.39494 -0.39391 -0.38834 -0.38463 -0.38226 -0.37832 -0.37368 -0.37211 -0.36686 -0.36103 -0.35567 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0.25472 0.25624 0.25917 0.25989 0.26385 0.26497 0.26774 0.26956 0.27168 0.27768 0.27918 0.28157 0.28406 0.28626 0.28891 0.29063 0.29224 0.29522 0.29728 0.30006 0.30241 0.30809 0.30894 0.31240 0.31573 0.31624 0.31736 0.32238 0.32464 0.32748 0.32846 0.33161 0.33444 0.33492 0.33806 0.34195 0.34407 0.34639 0.34971 0.35277 0.35587 0.35614 0.35980 0.36266 0.36620 0.36809 0.37317 0.37584 0.37666 0.38041 0.38569 0.38836 0.39126 0.39453 0.39537 0.40070 0.40171 0.40768 0.40888 0.41222 0.41306 0.41564 0.42093 0.42279 0.42566 0.42764 0.43161 0.43329 0.43590 0.44212 0.44418 0.44716 0.44864 0.45164 0.45532 0.45783 0.45989 0.46581 0.46765 0.47041 0.47651 0.47899 0.48179 0.48392 0.48549 0.49126 0.49508 0.49624 0.49956 0.50558 0.50648 0.51388 0.51807 0.51954 0.52315 0.52523 0.52853 0.53078 0.53361 0.53665 0.53765 0.54099 0.54515 0.54765 0.55144 0.55242 0.55254 0.55580 0.55805 0.56215 0.56537 0.56743 0.57188 0.57574 0.57673 0.57839 0.58094 0.58309 0.58513 0.58791 0.58920 0.59191 0.59430 0.59769 0.59833 0.59940 0.60199 0.60400 0.60576 0.61189 0.61580 0.61675 0.62092 0.62129 0.62362 0.62529 0.63046 0.63233 0.63761 0.63871 0.64373 0.64416 0.64994 0.65216 0.65627 0.65680 0.66388 0.66512 0.66925 0.67347 0.67610 0.67734 0.68152 0.68628 0.68790 0.69074 0.69371 0.69729 0.70393 0.70899 0.71291 0.71602 0.72025 0.72254 0.72810 0.72947 0.73289 0.73563 0.73772 0.74485 0.74748 0.74937 0.75026 0.75557 0.75993 0.76620 0.77013 0.77169 0.77774 0.78001 0.78587 0.78680 0.79076 0.79342 0.79536 0.79954 0.80407 0.80846 0.81411 0.81773 0.82063 0.82613 0.82685 0.82902 0.83209 0.83536 0.83958 0.84421 0.84698 0.85544 0.85838 0.86016 0.86501 0.86990 0.87471 0.87838 0.88502 0.89083 0.89229 0.89694 0.90244 0.91140 0.91325 0.91699 0.92336 0.92666 0.93202 0.93393 0.93926 0.95019 0.95098 0.95752 0.96334 0.96784 0.97089 0.97184 0.97572 0.97942 0.98798 0.99314 0.99982 1.00192 1.00359 1.00876 1.01257 1.01827 1.02390 1.02448 1.02833 1.03801 1.04588 1.04776 1.05254 1.05508 1.06031 1.06753 1.07090 1.07697 1.07783 1.08190 1.08626 1.08921 1.09024 1.09579 1.10097 1.10834 1.11058 1.11681 1.12145 1.12696 1.13115 1.13399 1.13756 1.14132 1.14326 1.14491 1.15469 1.15690 1.16509 1.16658 1.16941 1.17195 1.17503 1.17850 1.18429 1.18622 1.19164 1.19465 1.19559 1.19800 1.20280 1.20961 1.21114 1.21474 1.21888 1.22303 1.22662 1.22974 1.23375 1.23806 1.24020 1.24438 1.24579 1.24897 1.25363 1.25560 1.25981 1.26100 1.26519 1.26807 1.27144 1.27766 1.27984 1.28500 1.28797 1.29206 1.29479 1.30026 1.30254 1.30588 1.30778 1.30970 1.31184 1.32113 1.32257 1.32532 1.32811 1.33509 1.33807 1.33869 1.34432 1.34504 1.34970 1.35281 1.35536 1.35800 1.36564 1.36984 1.37144 1.37697 1.37848 1.38049 1.38254 1.38492 1.38728 1.39073 1.39495 1.39716 1.40228 1.40573 1.40802 1.41086 1.41473 1.41727 1.41984 1.42141 1.42274 1.42916 1.43244 1.43375 1.43615 1.44220 1.44672 1.44781 1.45323 1.45645 1.46123 1.46492 1.46976 1.47297 1.47425 1.48154 1.48398 1.48579 1.48883 1.49084 1.49324 1.49937 1.50300 1.50913 1.51237 1.51722 1.52171 1.52600 1.52921 1.53540 1.53968 1.54142 1.54651 1.54788 1.55133 1.55914 1.56500 1.56807 1.57132 1.57614 1.57653 1.58617 1.58743 1.59317 1.60207 1.60489 1.60967 1.61145 1.61713 1.62588 1.63371 1.64099 1.64457 1.64986 1.65290 1.65899 1.66281 1.66558 1.67591 1.68265 1.68501 1.69008 1.69247 1.69976 1.70506 1.70779 1.71844 1.72171 1.72273 1.72908 1.73466 1.74544 1.74933 1.75715 1.75915 1.76305 1.77238 1.77496 1.78229 1.79283 1.79716 1.80284 1.80662 1.80939 1.81369 1.82617 1.83026 1.83876 1.84153 1.84970 1.85277 1.85765 1.86774 1.87049 1.87646 1.88623 1.89000 1.89700 1.90142 1.90463 1.91395 1.92160 1.92954 1.93361 1.94628 1.94658 1.95085 1.95481 1.96051 1.96835 1.97411 1.98302 1.98482 1.99736 2.00119 2.00730 2.01802 2.02714 2.03276 2.03967 2.04498 2.05233 2.05591 2.06515 2.07356 2.07894 2.08614 2.08904 2.09155 2.09454 2.10440 2.10616 2.12166 2.12267 2.12582 2.13395 2.14348 2.14907 2.15505 2.15798 2.17347 2.17555 2.17940 2.18419 2.18754 2.20309 2.20858 2.21480 2.21847 2.23151 2.24360 2.25412 2.26067 2.26560 2.27310 2.27643 2.28561 2.29303 2.30413 2.31431 2.32160 2.32978 2.34005 2.35273 2.35761 2.37192 2.38695 2.39270 2.39624 2.39820 2.40648 2.40914 2.42121 2.42391 2.42559 2.43383 2.44442 2.45317 2.45430 2.45822 2.46280 2.47473 2.48345 2.48731 2.49561 2.50003 2.51142 2.53380 2.53834 2.54332 2.54967 2.55845 2.57099 2.58013 2.59424 2.60808 2.62115 2.62597 2.64533 2.65572 2.67049 2.67698 2.68510 2.68883 2.70608 2.71440 2.72528 2.73883 2.74839 2.75273 2.75691 2.76572 2.77126 2.78350 2.78945 2.80761 2.81044 2.81660 2.82530 2.82786 2.83702 2.84220 2.84296 2.84920 2.85905 2.86144 2.86529 2.86892 2.87105 2.88714 2.89095 2.89991 2.90099 2.90561 2.91362 2.91513 2.92329 2.92846 2.92969 2.93700 2.94394 2.94871 2.95213 2.95518 2.95771 2.96507 2.96995 2.97561 2.98339 2.99472 2.99595 3.00607 3.01031 3.01790 3.02166 3.03315 3.03866 3.04453 3.04953 3.06172 3.06319 3.06938 3.07248 3.07699 3.08174 3.08719 3.09205 3.09925 3.10260 3.11346 3.12418 3.12603 3.13501 3.14163 3.14821 3.15286 3.16119 3.16397 3.17613 3.17837 3.17890 3.18570 3.19598 3.19947 3.20442 3.21116 3.22166 3.22879 3.23355 3.23532 3.24011 3.24687 3.24989 3.25906 3.26318 3.26898 3.27442 3.28365 3.28536 3.29011 3.29432 3.29493 3.30215 3.30532 3.31170 3.31496 3.31884 3.32858 3.33233 3.34347 3.34997 3.35274 3.35462 3.35639 3.36979 3.37771 3.37879 3.38096 3.38644 3.39816 3.40496 3.41225 3.41793 3.41993 3.42539 3.43066 3.43679 3.44239 3.44784 3.45647 3.45758 3.46650 3.47443 3.48633 3.49200 3.49728 3.50144 3.51572 3.52348 3.52599 3.53522 3.54323 3.55422 3.56119 3.56486 3.56883 3.57794 3.58767 3.58814 3.59045 3.59681 3.60531 3.60800 3.61428 3.61564 3.62713 3.63237 3.64007 3.64359 3.64744 3.65889 3.66290 3.66832 3.67234 3.67664 3.67977 3.68755 3.69618 3.69799 3.70169 3.70631 3.71983 3.72814 3.73769 3.73991 3.74758 3.76599 3.77055 3.77687 3.78981 3.79238 3.79859 3.80504 3.81801 3.81992 3.82664 3.84132 3.84912 3.86155 3.86681 3.88359 3.89573 3.90596 3.92369 3.92724 3.94638 3.95489 3.96180 3.96788 3.97433 3.98074 4.00697 4.01344 4.01796 4.03361 4.04605 4.05135 4.06070 4.09734 4.10194 4.12361 4.13111 4.15128 4.15195 4.18273 4.18901 4.19882 4.20404 4.20762 4.21681 4.22662 4.22763 4.23585 4.23963 4.24371 4.25833 4.27086 4.28454 4.29353 4.30010 4.30657 4.31508 4.32756 4.32902 4.33293 4.34005 4.34741 4.35504 4.36047 4.36183 4.36716 4.36901 4.37843 4.38472 4.39028 4.39777 4.40614 4.41524 4.42967 4.43324 4.43689 4.44326 4.44998 4.46001 4.46073 4.47005 4.47564 4.48255 4.48460 4.48954 4.50069 4.50643 4.51391 4.52306 4.53106 4.54170 4.54854 4.55032 4.55491 4.57020 4.57482 4.58448 4.58619 4.59258 4.59855 4.60598 4.61305 4.61924 4.62407 4.63430 4.64351 4.64966 4.65495 4.66770 4.67576 4.69764 4.70428 4.71908 4.72984 4.73060 4.73545 4.74002 4.74866 4.75437 4.75986 4.76390 4.77281 4.77688 4.78842 4.80744 4.81400 4.81673 4.82550 4.83584 4.84160 4.84804 4.86811 4.87766 4.88175 4.92268 4.93559 4.94698 4.95151 4.96494 4.98184 5.00115 5.01111 5.02431 5.04439 5.05972 5.08262 5.09498 5.15365 5.17125 5.17754 5.18793 5.19295 5.20290 5.20510 5.22656 5.23852 5.25761 5.26596 5.28819 5.30996 5.33478 5.35604 5.36678 5.37287 5.39317 5.41402 5.42373 5.44695 5.50105 5.51594 5.53030 5.55034 5.55510 5.57552 5.58727 5.61708 5.62119 5.63629 5.64492 5.68033 5.69394 5.72002 5.74554 5.77070 5.77363 5.77708 5.80292 5.81267 5.82744 5.83546 5.86978 5.87658 5.89298 5.90505 5.91191 5.93102 5.94043 5.94648 5.95856 5.96575 5.97584 6.00089 6.00945 6.01907 6.02998 6.11480 6.14599 6.21007 6.27408 6.32699 6.34237 6.41207 6.42424 6.49340 6.50595 6.52150 6.54147 6.54430 6.56957 6.58559 6.59226 6.59447 6.60093 6.60640 6.62179 6.62759 6.66387 6.66549 6.68329 6.69825 6.72935 6.75462 6.75788 6.77436 6.80452 6.82657 6.84361 6.86044 6.87196 6.88961 6.92874 7.02599 7.04902 7.08983 7.10038 7.10708 7.11377 7.11652 7.12909 7.14074 7.15087 7.16941 7.17806 7.19885 7.20465 7.22441 7.22741 7.23530 7.24979 7.25586 7.27341 7.28306 7.28973 7.29309 7.30972 7.31646 7.31882 7.32340 7.32919 7.33395 7.33685 7.34959 7.35693 7.35983 7.37219 7.37825 7.38460 7.39548 7.41288 7.41401 7.43824 7.44875 7.45705 7.46321 7.47350 7.47419 7.47952 7.48638 7.49356 7.50997 7.52738 7.54022 7.55177 7.57338 7.59203 7.61306 7.61502 7.63103 7.63454 7.64318 7.65380 7.66491 7.67532 7.68251 7.68332 7.70292 7.70904 7.71618 7.71735 7.73818 7.81319 7.82943 7.86183 7.87045 7.89301 7.90512 7.91687 7.93026 7.94391 7.95446 7.95574 7.96549 7.97214 7.98140 7.99610 8.00885 8.01443 8.02430 8.04865 8.06753 8.07995 8.11030 8.11821 8.12774 8.13184 8.15360 8.18652 8.23371 8.24962 8.26396 8.27907 8.28629 8.29206 8.31913 8.32473 8.37855 8.39780 8.43218 8.45798 8.47398 8.51589 8.52952 8.56149 8.60978 8.61673 8.70813 8.72759 8.74756 8.89522 8.90981 9.03575 9.10141 9.16087 9.38394 9.39394 10.10322 10.20946 10.21343 10.89206 10.90163 11.19570 14.40526 14.44749 14.46526 14.52028 14.52564 14.55060 14.60582 14.64953 14.68674 14.81927 14.98532 15.03987 15.11043 15.13488 15.24087 19.28750 19.29222 19.32528 19.35955 19.36009 19.37202 19.37839 19.39041 19.41926 19.44653 19.46468 19.47955 19.63231 19.85040 19.88037 23.98026 24.12974 24.24890 24.33398 24.46100 24.47824 24.55497 24.60841 24.63974 24.76604 24.96535 24.97239 24.98728 24.99866 25.14439 25.25709 25.38949 25.39831 25.39962 25.41751 25.75435 25.80536 25.81086 26.16371 26.83662 28.39427 37.02225 50.26456 50.31829 50.49714 66.99371 67.03108 67.06145 216.12558 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 N C C C 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 H -0.700945 -0.446743 -0.404831 -0.457213 -0.171584 -0.771342 -0.872119 -1.179123 0.410073 -0.147885 -0.351779 -0.202449 -0.659978 -0.325054 0.546884 0.175010 0.631628 1.498081 0.724906 0.653135 -0.495160 -0.526120 0.145422 -0.055599 -0.117926 0.319652 -0.056681 -0.053696 -0.092849 -0.090041 -0.368504 0.157307 0.163947 0.158601 0.160122 0.160661 0.259882 0.157303 0.186019 0.336060 0.179524 0.259398 0.163037 0.154757 0.155587 0.160577 0.176125 0.154862 0.147063 0.151997 -0.00000 0.6917 1.2206 -5.0545 5.2456 -188.7712 -185.7680 -201.7005 4.9886 -2.1376 -34.8096 3.3087 6.3118 -9.6206 4.9886 -2.1376 -34.8096 54.6227 -49.6966 -112.1405 -9.1933 22.7070 -26.7387 26.7263 -91.3807 -47.9391 -5.0839 -6339.4327 -4641.3295 -4178.3947 -123.2398 -181.3140 60.0023 -207.5590 65.2696 -319.8820 -1780.0993 -1914.6900 -1583.4357 -101.9996 21.1264 -16.5605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 VALENTIN 2023-05-23T00:00:00.000 0 Single Point Lambdacyhalothrin/ CONF139 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.6060375 RMSD=3.197e-09 Dipole=-2.0608721,0.053626,0.095661 Quadrupole=3.1171349,-0.232229,-2.8849059,-15.8222083,-21.3608501,-3.1624237 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -1.2255944915 2.2805481937 -3.3213368048 0 -1.0492880366 -1.3308983099 -1.7744734628 0 0.190648255 -0.4777752273 -3.3423253345 0 -1.9526047963 -0.6652085483 -3.6354880581 0 1.1642156446 1.5231848036 0.384787299 0 2.0152016673 3.5903476116 0.6602683007 0 0.2921892517 -3.4761797176 0.630715759 0 3.4524811634 0.9913286742 2.8424476322 0 -1.4977845556 2.7671753972 1.2945448169 0 -1.5011464683 2.5500749288 -0.1937522435 0 -0.3439642257 3.3420301477 0.4614548006 0 -2.4697434686 3.8019840948 1.8327582774 0 -1.2672293737 1.6144642286 2.25308119 0 -1.2940714811 1.2262074358 -0.8105260792 0 1.0511833939 2.8655692348 0.5185475414 0 -1.2007124931 1.0024524259 -2.1198271507 0 2.4860731584 0.9361102066 0.4020298232 0 -1.0052867686 -0.3640979886 -2.7114090986 0 2.3312982446 -0.4869452707 -0.0905149513 0 3.0260437671 0.9827757386 1.7721907661 0 1.4050378467 -1.3139187497 0.5498468343 0 3.0652240656 -0.9438782363 -1.1798990607 0 1.2068593506 -2.6055389857 0.077901916 0 2.8673898357 -2.2530584943 -1.6289744817 0 1.9432485314 -3.0843943628 -1.009673971 0 -0.5583471784 -2.9951783739 1.6291002532 0 -0.1733027414 -3.0981443402 2.9611905928 0 -1.7882896981 -2.4561953942 1.2659632537 0 -1.0414591293 -2.6408203205 3.9526960943 0 -2.649075296 -2.0032454001 2.2651384355 0 -2.2763975375 -2.0906133542 3.6070295133 0 -2.1499115533 3.2031899832 -0.7682801695 0 -0.3750432192 4.4128112176 0.3043629168 0 -3.4377780707 3.3335178667 2.0373380234 0 -2.094753781 4.2288831193 2.7678568553 0 -2.6296562403 4.6180894458 1.1236960683 0 -0.555317584 0.8761180221 1.8917624358 0 -0.8918892828 1.9980341431 3.2062814371 0 -2.2162396699 1.1064317367 2.44629264 0 -1.2234269857 0.3585062271 -0.1667193597 0 3.1541966743 1.5081039132 -0.2447544872 0 0.8390736752 -0.9404071338 1.3922263327 0 3.7738645719 -0.2917588707 -1.6768758299 0 3.4301071846 -2.6211458052 -2.4791989323 0 1.7704643244 -4.0952615419 -1.3599248981 0 0.7935026168 -3.5219891337 3.2065690702 0 -2.0572195587 -2.3966734172 0.2188379923 0 -0.7500421 -2.7142158455 4.9945216292 0 -3.610445785 -1.5821365784 1.9927825828 0 -2.9470361688 -1.7341920802 4.3807449248