Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Permethrin CONF8 octanol EM64L-G16RevC.01 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8519,.3282,-2.202;4.5067,.8258,.1074;-1.804,-2.1013,.9292;-1.2653,-2.3506,-1.228;-2.0637,2.8191,-.2814;1.4401,-3.4013,-.0057;1.5963,-1.9756,-.4491;.4405,-2.3642,.4582;2.3394,-3.9634,1.0695;1.0705,-4.4224,-1.0537;2.6513,-1.1029,.078;-.9365,-2.2826,-.0696;3.2441,-.1194,-.5875;-3.1779,-1.9246,.6127;-3.5239,-.5083,.2317;-2.5703,.4989,.1707;-4.8567,-.2142,-.0441;-2.9546,1.7932,-.1645;-5.2254,1.0786,-.3786;-4.2811,2.0923,-.4393;-.8467,2.7563,.3475;.2905,2.9448,-.4239;-.7526,2.569,1.7212;1.5367,2.9527,.1885;.4996,2.5638,2.3181;1.6469,2.7547,1.5574;1.3104,-1.7952,-1.4792;.5354,-2.0777,1.4994;3.307,-4.2502,.6537;2.5182,-3.2671,1.8879;1.8873,-4.8575,1.5026;.4617,-5.2197,-.6229;.5265,-4.0008,-1.8955;1.9789,-4.8807,-1.4489;2.9868,-1.2683,1.0949;-3.4915,-2.618,-.1706;-3.714,-2.2007,1.5213;-1.5308,.2931,.3875;-5.6057,-.9958,.0054;-6.2626,1.3057,-.589;-4.5675,3.104,-.6977;.2002,3.0905,-1.4931;-1.6446,2.43,2.3205;2.4234,3.1076,-.4124;.5757,2.4154,3.3878;2.6196,2.7525,2.0314; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084664/Gau-5853.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084664/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF8/op #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 Permethrin CONF8 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7207 1.7235 1.3354 1.4209 1.2061 1.3638 1.3713 1.5011 1.5133 1.5102 1.5092 1.5199 1.4671 1.0841 1.4769 1.0841 1.0915 1.0893 1.0915 1.0917 1.0874 1.0915 1.3272 1.0835 1.5069 1.0921 1.0904 1.3883 1.3924 1.3911 1.0817 1.3853 1.0837 1.3873 1.3867 1.0824 1.0828 1.387 1.3896 1.3886 1.0829 1.3872 1.0837 1.3876 1.0823 1.3898 1.0826 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 118.5895 120.3977 120.1193 117.5807 115.477 120.9846 112.8535 122.2527 114.2833 118.9753 114.1501 115.5956 122.9688 114.6926 118.7878 116.0555 114.2177 110.7625 113.2539 109.9273 107.9719 107.6415 107.0615 110.8968 113.4399 109.3716 108.0398 107.4779 107.3877 125.5797 117.9763 116.4434 123.2905 110.2413 126.4636 113.7378 124.1552 122.1052 113.2796 111.001 104.9678 110.4525 109.6203 107.2014 122.3596 117.9303 119.7015 119.7227 120.8876 119.3883 119.9795 120.0063 120.014 122.6904 116.4509 120.83 120.7648 119.8521 119.3817 119.0011 120.1122 120.8867 117.7983 121.3092 120.8333 119.4298 119.9384 120.6306 119.1482 120.5459 120.3058 120.3688 119.4252 120.2045 120.6066 119.2875 120.1048 119.6058 120.2581 120.1356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -2.6622 176.5942 -82.7727 42.1613 157.6624 -22.317 159.618 126.0982 -56.678 3.2422 150.9265 -140.8148 6.8696 -141.9065 4.8538 0.0873 146.8475 -80.5291 40.9419 160.6422 -149.8527 -28.3817 91.3186 65.0966 -173.4323 -53.732 -148.0995 -26.3079 93.5402 -77.5641 44.2275 164.0755 65.3348 -172.8737 -53.0256 134.0051 -8.1486 -8.132 -150.2857 148.7193 -30.9957 -140.1872 40.0978 1.4239 -178.2911 135.6872 -45.0857 -154.03 25.1971 -11.2142 168.0129 1.1481 -178.3263 -179.133 1.3926 1.5206 -177.4076 -123.7089 57.3629 118.3845 -60.5436 -178.8644 0.6954 0.0454 179.6052 179.009 -0.829 0.0514 -179.7867 -177.9764 0.006 2.4572 -179.5604 -0.2019 -179.772 179.6361 0.066 177.9509 -1.9795 -0.1526 179.917 0.2508 -179.8195 179.8229 -0.2473 176.9031 -2.6958 -0.3346 -179.9334 -177.54 2.3698 -0.4001 179.5096 0.9253 -179.5187 -179.4787 0.0773 0.5545 -179.8361 -179.3555 0.254 -0.7741 179.4593 179.6734 -0.0932 0.027 179.7939 -179.5793 0.1877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 734 A 708 A 1130 734 2641.3407949025 46 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= 708 RedAO= T EigKep= 1.10D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 8.13D-07 NBFU= 706 Berny optimization. local minimum Step number 49 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00278 0.00357 0.00422 0.00816 0.00997 0.01629 0.01915 0.01942 0.02062 0.02067 0.02137 0.02175 0.02211 0.02229 0.02237 0.02239 0.02249 0.02255 0.02265 0.02272 0.02285 0.02304 0.02323 0.02393 0.02408 0.02466 0.02624 0.03050 0.03186 0.03534 0.03641 0.04310 0.04685 0.05319 0.05560 0.05593 0.05882 0.05904 0.06146 0.06504 0.07137 0.09307 0.10032 0.10885 0.11934 0.12811 0.14574 0.15083 0.15591 0.15762 0.15936 0.15979 0.15994 0.16000 0.16003 0.16011 0.16021 0.16032 0.16053 0.16061 0.16154 0.16247 0.16297 0.16907 0.18608 0.19273 0.21359 0.21930 0.22104 0.22458 0.23010 0.23138 0.23429 0.23757 0.23835 0.24638 0.24747 0.25286 0.25796 0.26147 0.26974 0.28676 0.30577 0.31146 0.31406 0.31647 0.32054 0.32828 0.34108 0.34608 0.34624 0.34633 0.34652 0.34741 0.34788 0.34887 0.35190 0.35285 0.35529 0.35549 0.35567 0.35596 0.35612 0.35665 0.35682 0.35698 0.35723 0.35863 0.36028 0.36321 0.38160 0.38294 0.42442 0.42639 0.43111 0.43500 0.43891 0.45503 0.47004 0.47460 0.47691 0.47874 0.47998 0.48297 0.49488 0.53414 0.55795 0.59316 0.62558 1.00881 1.81032 -1.76218990e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.30745 3.31232 2.55566 2.73443 2.29519 2.61754 2.62714 2.86673 2.89252 2.86607 2.86446 2.88504 2.78089 2.04744 2.79506 2.04640 2.06897 2.06206 2.06802 2.06941 2.05966 2.06837 2.51520 2.04879 2.85716 2.06231 2.06220 2.63286 2.64242 2.63412 2.04448 2.63344 2.05019 2.62991 2.63429 2.04925 2.04761 2.63598 2.62860 2.63153 2.04735 2.63703 2.04809 2.63847 2.04748 2.63512 2.04947 2.04747 2.04799 2.08231 2.09379 2.04685 2.02751 2.09499 1.98003 2.13094 1.99098 2.07817 1.98831 2.02124 2.11439 2.01018 2.07982 2.04511 1.99183 1.92168 1.96988 1.91715 1.88777 1.88324 1.88165 1.92614 1.96449 1.90969 1.89080 1.88262 1.88795 2.19099 2.06024 2.03193 2.14778 1.92950 2.20584 1.98243 2.16776 2.13299 1.97159 1.91252 1.81354 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-0.00003 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 3.30746 3.31230 2.55564 2.73444 2.29520 2.61755 2.62714 2.86674 2.89251 2.86607 2.86446 2.88504 2.78089 2.04744 2.79507 2.04640 2.06897 2.06206 2.06802 2.06941 2.05966 2.06837 2.51521 2.04879 2.85716 2.06230 2.06220 2.63286 2.64242 2.63412 2.04448 2.63344 2.05019 2.62991 2.63429 2.04925 2.04761 2.63598 2.62860 2.63153 2.04735 2.63703 2.04809 2.63847 2.04748 2.63513 2.04947 2.04747 2.04801 2.08230 2.09379 2.04684 2.02751 2.09500 1.98003 2.13093 1.99098 2.07817 1.98831 2.02125 2.11441 2.01018 2.07983 2.04509 1.99183 1.92168 1.96989 1.91715 1.88777 1.88324 1.88165 1.92614 1.96449 1.90968 1.89080 1.88262 1.88795 2.19101 2.06023 2.03192 2.14778 1.92950 2.20583 1.98244 2.16777 2.13298 1.97160 1.91251 1.81354 1.93335 1.93111 1.89714 2.11283 2.07976 2.09026 2.08802 2.10363 2.09141 2.09299 2.09350 2.09668 2.12570 2.04250 2.11400 2.10631 2.09187 2.08482 2.07435 2.08641 2.12238 2.11826 2.04905 2.11448 2.07812 2.09460 2.11044 2.08070 2.08255 2.11993 2.10351 2.08176 2.09788 2.10084 2.08494 2.09739 2.08867 2.09624 2.09827 -0.03680 3.11655 -1.33812 0.82651 2.85135 0.58922 -2.59936 0.86263 -2.33507 0.04932 2.62309 -2.47250 0.10126 -2.46406 0.05382 0.02772 2.54560 -1.43885 0.67247 2.77278 -2.64418 -0.53286 1.56745 1.10506 -3.06681 -0.96650 -2.65048 -0.53578 1.56379 -1.43650 0.67819 2.77777 1.07168 -3.09681 -0.99724 2.38148 -0.13797 -0.10264 -2.62209 2.30419 -0.83071 -2.73269 0.41560 -0.26051 2.88778 2.17843 -0.95093 -2.88293 0.27090 -0.34548 2.80835 0.00286 -3.13854 3.13785 -0.00355 -0.28279 2.88652 -2.43593 0.73338 1.74207 -1.37180 -3.13608 0.02261 -0.02237 3.13632 3.11229 -0.03649 -0.00195 3.13246 3.12274 0.03004 -0.03583 -3.12852 0.01936 3.14049 -3.11504 0.00609 -3.10774 0.04387 -0.01280 3.13881 -0.01200 3.11936 -3.13322 -0.00185 3.09259 -0.05682 0.00921 -3.14021 -3.08760 0.05366 -0.00198 3.13927 -0.00802 -3.14095 3.14147 0.00854 -0.00653 3.14094 3.13541 -0.00031 -0.00031 -3.14096 3.13254 -0.00811 0.00767 -3.13486 -3.13984 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000783 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.829731e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7502 1.7528 1.3524 1.447 1.2146 1.3851 1.3902 1.517 1.5307 1.5167 1.5158 1.5267 1.4716 1.0835 1.4791 1.0829 1.0949 1.0912 1.0943 1.0951 1.0899 1.0945 1.331 1.0842 1.5119 1.0913 1.0913 1.3933 1.3983 1.3939 1.0819 1.3936 1.0849 1.3917 1.394 1.0844 1.0835 1.3949 1.391 1.3925 1.0834 1.3955 1.0838 1.3962 1.0835 1.3944 1.0845 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.3414 119.3075 119.9654 117.2757 116.1679 120.0341 113.4473 122.0938 114.0749 119.0703 113.9216 115.8086 121.1459 115.1751 119.1649 117.1761 114.1235 110.104 112.866 109.8446 108.1611 107.9016 107.8108 110.3595 112.5569 109.4171 108.3351 107.866 108.1715 125.5346 118.0432 116.4212 123.0586 110.5524 126.3852 113.5849 124.2038 122.2113 112.9639 109.5793 103.9084 110.773 110.6442 108.6982 121.0561 119.1617 119.7632 119.6347 120.5292 119.8289 119.9193 119.9486 120.1308 121.7933 117.0273 121.1234 120.683 119.8555 119.4512 118.8513 119.5426 121.6035 121.3672 117.4022 121.1507 119.0673 120.0118 120.9194 119.2154 119.3214 121.4632 120.5225 119.2766 120.1991 120.369 119.4582 120.1719 119.6719 120.1057 120.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -2.1131 178.5605 -76.6686 47.3556 163.3709 33.767 -148.9268 49.4219 -133.7927 2.8261 150.2919 -141.6652 5.8006 -141.1807 3.0834 1.5868 145.8509 -82.4446 38.5249 158.8641 -151.5049 -30.5355 89.8038 63.312 -175.7186 -55.3794 -151.8552 -30.6923 89.6045 -82.2998 38.8631 159.1599 61.4073 -177.4298 -57.133 136.4482 -7.9065 -5.8799 -150.2346 132.024 -47.5931 -156.5667 23.8163 -14.9222 165.4607 124.8111 -54.4876 -165.1843 15.517 -19.798 160.9033 0.1635 -179.8257 179.786 -0.2031 -16.2048 165.3833 -139.5712 42.0169 99.8108 -78.6011 -179.6826 1.2963 -1.2801 179.6988 178.3198 -2.0908 -0.113 179.4764 178.9171 1.7202 -2.0549 -179.2517 1.1095 179.9368 -178.4792 0.3481 -178.0588 2.5149 -0.7333 179.8404 -0.6873 178.7267 -179.5193 -0.1053 177.1934 -3.2561 0.5283 -179.9211 -176.9067 3.0743 -0.114 179.867 -0.4595 -179.9638 179.9941 0.4898 -0.3745 179.9632 179.6449 -0.0174 -0.0183 -179.964 179.4814 -0.4643 0.4405 -179.6138 -179.8996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0542954296 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8519,.3282,-2.202;4.5067,.8258,.1074;-1.804,-2.1013,.9292;-1.2653,-2.3506,-1.228;-2.0637,2.8191,-.2814;1.4401,-3.4013,-.0057;1.5963,-1.9756,-.4491;.4405,-2.3642,.4582;2.3393,-3.9634,1.0695;1.0705,-4.4224,-1.0537;2.6513,-1.1029,.078;-.9364,-2.2826,-.0696;3.2441,-.1194,-.5875;-3.1779,-1.9246,.6127;-3.5239,-.5083,.2317;-2.5703,.4989,.1707;-4.8567,-.2142,-.0441;-2.9546,1.7932,-.1645;-5.2254,1.0786,-.3786;-4.2811,2.0923,-.4393;-.8467,2.7563,.3475;.2905,2.9448,-.4239;-.7526,2.569,1.7212;1.5367,2.9527,.1885;.4996,2.5638,2.3181;1.6469,2.7547,1.5574;1.3104,-1.7952,-1.4792;.5354,-2.0777,1.4994;3.307,-4.2502,.6537;2.5182,-3.2671,1.8879;1.8873,-4.8575,1.5026;.4617,-5.2197,-.6229;.5265,-4.0008,-1.8955;1.9789,-4.8807,-1.4489;2.9868,-1.2683,1.0949;-3.4915,-2.618,-.1706;-3.714,-2.2007,1.5213;-1.5308,.2931,.3875;-5.6057,-.9958,.0054;-6.2626,1.3058,-.589;-4.5675,3.104,-.6977;.2002,3.0905,-1.4931;-1.6446,2.43,2.3205;2.4234,3.1076,-.4124;.5757,2.4154,3.3878;2.6196,2.7525,2.0314; 0.000000 2.884261 0.000000 6.114337 7.004942 0.000000 5.007636 6.722267 2.237359 0.000000 5.835815 6.877125 5.073770 5.315923 0.000000 4.552556 5.223500 3.617815 3.149133 7.144609 0.000000 3.155431 4.077739 3.671264 2.989350 6.034337 1.501149 0.000000 4.487811 5.180071 2.308472 2.398560 5.803823 1.513254 1.519896 0.000000 5.420581 5.344079 4.544736 4.568665 8.198361 1.510173 2.609451 2.556672 0.000000 5.201982 6.379610 4.193126 3.127097 7.928358 1.509153 2.574646 2.630370 2.515641 0.000000 2.699377 2.676474 4.644484 4.312975 6.143470 2.599290 1.467080 2.573479 3.043428 3.846890 0.000000 5.071028 6.270689 1.335351 1.206075 5.229014 2.627466 2.579398 1.476900 3.853995 3.094365 3.779571 0.000000 1.720694 1.723519 5.631302 5.071763 6.074597 3.789884 2.485891 3.740622 4.282509 4.843307 1.327218 4.735420 0.000000 7.025471 8.177651 1.420892 2.688481 4.954117 4.887691 4.891203 3.648334 5.899628 5.202433 5.911071 2.370235 6.777990 0.000000 6.875641 8.141656 2.445833 3.259787 3.669736 5.750421 5.369702 4.383194 6.856906 6.171002 6.205662 3.151814 6.828461 1.506894 0.000000 5.921137 7.084877 2.814846 3.432040 2.417531 5.596944 4.885527 4.164717 6.695075 6.242893 5.462542 3.234778 5.896111 2.537254 1.388328 0.000000 8.023318 9.422208 3.718512 4.343273 4.130079 7.057546 6.701375 5.738936 8.190213 7.338952 7.561372 4.432537 8.119504 2.485007 1.392441 2.404587 0.000000 6.325627 7.528689 4.205569 4.599514 1.363773 6.805944 5.915731 5.403530 7.917455 7.458250 6.314424 4.549035 6.500791 3.804675 2.403710 1.391129 2.767982 0.000000 8.314487 9.747489 4.850541 5.306895 3.610353 8.039720 7.474559 6.682469 9.205616 8.387790 8.185900 5.457844 8.556281 3.767495 2.405360 2.772566 1.385314 2.390129 0.000000 7.556385 8.895390 5.059121 5.427366 2.338753 7.943498 7.147866 6.554317 9.098195 8.453298 7.650766 5.519313 7.844808 4.296396 2.790460 2.416149 2.409828 1.387252 1.386697 0.000000 5.106421 5.695954 4.985104 5.360757 1.371301 6.577998 5.384630 5.280975 7.471690 7.561280 5.215571 5.056921 5.087072 5.235989 4.223555 2.845710 5.005678 2.373379 4.744918 3.585320 0.000000 4.070543 4.748607 5.628577 5.577458 2.361818 6.462892 5.090816 5.383847 7.358706 7.435103 4.712670 5.381107 4.259085 6.067544 5.186822 3.810532 6.051137 3.453110 5.823126 4.650342 1.386980 0.000000 5.779662 5.770877 4.852264 5.758694 2.406630 6.590434 5.557050 5.230175 7.256446 7.739692 5.269621 5.174781 5.341353 5.225240 4.400967 3.161250 5.263648 3.001096 5.161022 4.164733 1.389587 2.414609 0.000000 3.785797 3.653987 6.103464 6.162996 3.633360 6.357688 4.969773 5.435424 7.018021 7.493521 4.207465 5.795808 3.599336 6.796730 6.131075 4.784253 7.138502 4.651956 7.039799 5.914412 2.396749 1.388556 2.781533 0.000000 5.564386 4.895410 5.385068 6.311942 3.659631 6.470446 5.428310 5.267617 6.895468 7.778291 4.805473 5.590228 4.813923 6.047962 5.475329 4.277782 6.479717 4.323016 6.500221 5.538940 2.394344 2.776204 1.387157 2.400427 0.000000 4.633886 3.741910 5.990375 6.504100 4.141715 6.354698 5.138547 5.372782 6.771265 7.659049 4.251908 5.890259 3.925794 6.787275 6.256352 4.979618 7.326366 5.006320 7.333840 6.290154 2.771643 2.408635 2.412193 1.387551 1.389755 0.000000 2.721704 4.427542 3.948865 2.646832 5.840415 2.183417 1.084118 2.198562 3.500747 2.672258 2.168379 2.696793 2.709689 4.953563 5.287126 4.800479 6.526237 5.726663 7.223981 6.888985 5.357765 4.961963 5.791680 5.037329 5.837550 5.480445 0.000000 4.985516 5.112703 2.408041 3.279585 5.822804 2.199068 2.221011 1.084111 2.644780 3.507476 2.729052 2.161043 3.940430 3.820782 4.532993 4.248477 5.910146 5.471034 6.831956 6.659253 5.157986 5.383732 4.826966 5.293993 4.713275 4.958937 3.090699 0.000000 5.415146 5.244372 5.551244 5.296704 8.927111 2.154247 3.052247 3.436845 1.091538 2.819009 3.265995 4.733015 4.313678 6.889443 7.800078 7.571632 9.133582 8.740660 10.112520 9.949894 8.150951 7.875809 8.007518 7.431847 7.555257 7.255418 3.816107 3.621704 0.000000 5.455717 4.886340 4.578234 4.986355 7.920953 2.183163 2.824793 2.678852 1.089320 3.476145 2.824399 4.090944 4.069679 5.989541 6.845539 6.559307 8.212343 7.731134 9.164363 8.964890 7.069454 6.992492 6.692208 6.522097 6.185409 6.093497 3.868144 2.344620 1.764037 0.000000 6.445628 6.411537 4.642326 4.866155 8.816034 2.143759 3.492714 3.066022 1.091531 2.718677 4.087786 4.132238 5.353375 5.920320 7.057736 7.094685 8.332710 8.393693 9.453364 9.493096 8.171824 8.193693 7.884709 7.927740 7.593798 7.616172 4.312954 3.091075 1.762116 1.753788 0.000000 6.243864 7.310472 4.155326 3.402988 8.433021 2.155156 3.441134 3.053333 2.822723 1.091712 4.715186 3.299608 5.809938 5.062747 6.229983 6.521096 7.326365 7.814166 8.489471 8.717378 8.140622 8.168678 8.223865 8.282617 8.320630 8.351580 3.630516 3.792295 3.265757 3.787568 2.584800 0.000000 4.923642 6.568873 4.125356 2.525744 7.471657 2.182989 2.708894 2.868068 3.475477 1.087364 4.099666 2.902849 4.915446 4.932035 5.755765 5.840108 6.837050 6.977453 7.822131 7.896805 7.250902 7.103730 7.607804 7.329071 7.800602 7.669104 2.377551 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0.2262305 0.1303498 0.0945428 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= 721 721 721 721 721 MxSgAt= 46 MxSgA2= 46. 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= 708 RedAO= T EigKep= 1.00D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 -1.78158818e-01 1.22538900e+00 1.76902352e+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 17 17 8 8 8 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 1 -0.003325672 0.003784955 -0.014006168 0.011030385 0.007818577 0.006422161 0.001281140 -0.000633362 0.013245420 -0.003552823 -0.001515961 -0.014940579 -0.002427953 0.010173832 -0.006684980 0.002458454 -0.006280393 -0.000349265 0.005434014 0.005393500 -0.005883686 -0.006134088 0.002663373 0.006486154 0.002099506 -0.001375639 0.003494583 -0.001134859 -0.002335417 -0.003516068 -0.001763354 -0.003062858 0.003549104 0.011062576 -0.000209200 0.003413268 -0.003700081 -0.004956283 0.003596561 -0.011601152 -0.001106816 -0.000901416 -0.000217537 -0.000969857 0.000373472 0.004976735 -0.001786644 0.001036307 -0.003662644 -0.003885790 0.000039429 -0.005624754 -0.004926385 0.001193465 -0.004757343 0.001347948 -0.001103067 -0.002640661 0.004191084 -0.001626756 0.007633165 -0.001029258 0.002736369 0.000488130 0.001519986 -0.004574869 -0.003511372 0.000252078 0.003904433 0.003974431 0.000349836 -0.002673304 0.000546412 -0.000716109 0.004652243 0.004235290 0.000113323 0.002270223 -0.001018857 -0.000078503 0.000890409 -0.001295344 0.000035388 -0.000850168 0.001756397 -0.000393431 -0.001442822 0.000049904 0.000987053 0.000805449 -0.001189716 -0.001750632 0.000365981 -0.001254919 -0.001360980 0.001444890 -0.001734566 0.001949000 -0.000211680 0.002193455 -0.000735932 -0.000334620 0.000032193 0.000134142 0.000158725 0.002268540 -0.000369824 -0.001253215 0.000434061 -0.000001362 0.001363158 -0.000301000 -0.000571365 -0.000320375 -0.000552867 -0.001028928 0.000110939 -0.001462306 0.000294322 -0.000410984 0.001192761 0.001000310 -0.000021899 -0.001503779 -0.000304453 -0.000553521 -0.000925886 -0.000198866 -0.001292218 0.000782000 -0.000178915 -0.000511829 0.000161983 -0.000102361 0.001480385 0.001202000 -0.000143185 0.000430359 0.014940579 0.003845062 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.71358657578 -1958.71358809169 -0.000001515909 -1958.71358808878 0.000000002909 -1958.71358810827 -0.000000019490 -1958.71358810924 -0.000000000974 -1958.71358810905 0.000000000191 -1958.71358810953 -0.000000000484 -1958.71358810933 0.000000000203 -1958.71358811 8 1.952060502091e+03 -9.828859634713e+03 3.306166815440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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) PT634349.700S 2023-05-12T14:17:22.000 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 Cl Cl O O O 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 H 0.073941 0.175183 0.062125 -0.268901 -0.026550 0.415696 0.302931 0.109821 -0.553029 -0.569481 -1.156009 -0.989199 0.393360 -0.005908 0.036426 0.512297 -0.264794 -0.339639 -0.149899 -0.454209 -0.231555 -0.101406 -0.103036 0.109347 -0.113752 -0.312449 0.189904 0.193090 0.165314 0.148981 0.166297 0.160499 0.161863 0.159829 0.188858 0.219731 0.209664 0.206349 0.150623 0.160942 0.156882 0.155829 0.166091 0.166605 0.159464 0.161874 -0.00000 -101.57367 -101.57221 -19.17717 -19.16845 -19.12189 -10.31392 -10.28777 -10.24260 -10.24005 -10.23492 -10.20818 -10.20196 -10.19909 -10.19655 -10.19391 -10.18073 -10.17960 -10.17904 -10.17766 -10.17715 -10.17692 -10.17513 -10.17396 -10.17353 -10.16231 -10.15899 -9.48818 -9.48669 -7.25294 -7.25154 -7.24290 -7.24258 -7.24130 -7.24112 -1.11749 -1.08526 -1.03183 -0.92407 -0.89327 -0.87199 -0.85821 -0.84407 -0.79149 -0.77411 -0.76508 -0.75504 -0.74594 -0.73507 -0.71556 -0.69411 -0.65666 -0.64011 -0.61964 -0.60995 -0.58921 -0.58344 -0.56186 -0.55524 -0.54970 -0.51982 -0.51236 -0.50002 -0.49256 -0.48793 -0.48053 -0.47948 -0.47575 -0.47071 -0.45205 -0.44840 -0.44179 -0.43719 -0.43591 -0.43008 -0.42013 -0.41101 -0.41035 -0.40461 -0.40358 -0.39763 -0.38683 -0.37995 -0.37941 -0.37490 -0.36815 -0.36103 -0.35944 -0.35512 -0.34856 -0.34733 -0.33726 -0.33164 -0.32602 -0.32245 -0.31987 -0.30041 -0.28800 -0.26729 -0.26084 -0.25544 -0.24638 -0.23006 -0.03063 -0.02620 -0.02154 -0.01920 -0.01244 -0.00787 -0.00517 0.00319 0.01282 0.01435 0.01806 0.02025 0.02676 0.02975 0.03620 0.03798 0.04297 0.04322 0.04621 0.04969 0.05355 0.05737 0.06155 0.06788 0.06894 0.06952 0.07185 0.07465 0.08050 0.08332 0.08559 0.08883 0.09528 0.09837 0.09948 0.10349 0.10455 0.10718 0.11021 0.11422 0.11665 0.11749 0.12093 0.12346 0.12677 0.12928 0.13151 0.13358 0.13411 0.13669 0.13994 0.14011 0.14640 0.14871 0.15039 0.15138 0.15570 0.15785 0.15873 0.16049 0.16424 0.16875 0.17090 0.17223 0.17565 0.18031 0.18102 0.18471 0.18717 0.19104 0.19420 0.19694 0.19926 0.20145 0.20274 0.20522 0.20619 0.20857 0.21075 0.21516 0.21707 0.21955 0.22329 0.22404 0.22650 0.22737 0.23111 0.23227 0.23720 0.23787 0.24081 0.24328 0.24488 0.24653 0.24885 0.24992 0.25155 0.25535 0.25638 0.25882 0.26247 0.26661 0.26703 0.26728 0.27207 0.27374 0.27724 0.27790 0.28005 0.28056 0.28423 0.28648 0.28904 0.29540 0.29579 0.30022 0.30188 0.30442 0.30806 0.30899 0.31158 0.31378 0.31958 0.32490 0.32554 0.33153 0.33348 0.33575 0.33899 0.34210 0.34734 0.35222 0.35717 0.35998 0.36033 0.36415 0.36808 0.37283 0.37508 0.37938 0.38105 0.38557 0.39398 0.39604 0.39854 0.40259 0.40509 0.41610 0.41632 0.42282 0.44337 0.45183 0.45373 0.45853 0.46617 0.46897 0.47284 0.47911 0.48494 0.48859 0.49292 0.49957 0.50307 0.51603 0.51993 0.52285 0.53008 0.53629 0.53819 0.54260 0.54540 0.55260 0.55582 0.56049 0.56427 0.57306 0.57613 0.57951 0.58279 0.58814 0.59284 0.59381 0.60045 0.60111 0.61016 0.61632 0.61989 0.62579 0.63056 0.63464 0.64083 0.64385 0.64795 0.65458 0.66051 0.66764 0.66998 0.67356 0.67630 0.68033 0.68520 0.68853 0.69208 0.69578 0.69863 0.70191 0.70475 0.71105 0.71397 0.71665 0.72147 0.72325 0.72660 0.73145 0.73912 0.74169 0.74711 0.74977 0.75575 0.75847 0.75904 0.76696 0.77183 0.77868 0.78237 0.78429 0.79177 0.79470 0.80184 0.80521 0.80694 0.81225 0.81527 0.82606 0.83078 0.83764 0.84013 0.84272 0.85110 0.85260 0.85593 0.87348 0.87574 0.88240 0.88817 0.89789 0.90074 0.90595 0.90829 0.92021 0.92738 0.93342 0.93707 0.93864 0.94147 0.95416 0.95669 0.96378 0.96961 0.97510 0.97899 0.98484 0.99153 0.99642 1.00998 1.01336 1.01794 1.03169 1.04082 1.04265 1.05126 1.05146 1.05898 1.06593 1.07088 1.07651 1.07892 1.08903 1.09407 1.10316 1.10994 1.11865 1.13154 1.13403 1.14574 1.14971 1.15520 1.16086 1.18094 1.18999 1.19387 1.20422 1.22213 1.22890 1.23378 1.24948 1.27450 1.28470 1.29846 1.30724 1.31813 1.32413 1.33559 1.34840 1.35196 1.36029 1.37058 1.37728 1.40557 1.41449 1.42036 1.42915 1.43895 1.44741 1.45973 1.46865 1.48004 1.48252 1.49077 1.49982 1.50893 1.51866 1.52348 1.52617 1.53237 1.53744 1.55144 1.55469 1.56646 1.57304 1.57364 1.58229 1.58957 1.59626 1.59776 1.60125 1.61045 1.61631 1.62978 1.64260 1.64570 1.65181 1.66248 1.66277 1.66668 1.67134 1.67586 1.68674 1.68980 1.69593 1.70646 1.71132 1.71608 1.72594 1.73711 1.74366 1.74538 1.76047 1.76383 1.76588 1.76929 1.77278 1.79596 1.80014 1.80981 1.81450 1.82028 1.83581 1.84380 1.84769 1.85789 1.86910 1.87354 1.88387 1.89705 1.90991 1.91327 1.91477 1.92461 1.93287 1.93740 1.93827 1.94285 1.95885 1.96170 1.97569 1.97730 1.98288 1.98886 1.99152 2.00772 2.01306 2.01811 2.02604 2.02853 2.03299 2.03878 2.04286 2.05554 2.07212 2.08192 2.09234 2.09982 2.10820 2.11467 2.13058 2.13714 2.15651 2.15817 2.17720 2.19879 2.20357 2.23533 2.23990 2.24466 2.25250 2.27478 2.27690 2.28598 2.29880 2.31744 2.33202 2.34185 2.34642 2.34827 2.36063 2.36753 2.38877 2.40170 2.41329 2.41614 2.42371 2.43974 2.45268 2.47083 2.48000 2.49019 2.49861 2.50853 2.51757 2.52713 2.52806 2.54206 2.54818 2.55591 2.56570 2.58013 2.61824 2.62130 2.63027 2.63340 2.64270 2.65902 2.66283 2.66667 2.66984 2.67795 2.68093 2.71097 2.71835 2.72232 2.72904 2.73346 2.73573 2.75036 2.75575 2.76159 2.76882 2.77425 2.77978 2.78662 2.79282 2.80254 2.80463 2.81437 2.81810 2.82498 2.84005 2.84635 2.85673 2.85890 2.87434 2.88195 2.88990 2.89265 2.89755 2.90993 2.92361 2.93398 2.93926 2.95261 2.95577 2.97158 2.97723 2.99295 3.00516 3.02332 3.03344 3.05696 3.06843 3.07588 3.09319 3.10778 3.11512 3.11960 3.12177 3.15527 3.16478 3.17361 3.18099 3.18929 3.19556 3.22768 3.24083 3.25660 3.27946 3.28259 3.30996 3.35544 3.37456 3.38078 3.38582 3.40324 3.41371 3.45794 3.47227 3.53115 3.54881 3.56195 3.57769 3.61187 3.62238 3.65161 3.65366 3.67225 3.69024 3.71088 3.73147 3.78751 3.80508 3.82938 3.83979 3.85139 3.85806 3.95264 3.99786 4.00969 4.04142 4.04345 4.10805 4.13864 4.15131 4.15996 4.18324 4.18697 4.23188 4.24867 4.31524 4.32254 4.53745 4.55439 4.84598 4.85614 5.10392 5.14063 5.15830 5.29661 5.42223 5.44478 5.66851 5.88117 5.89768 9.77697 9.80937 23.53818 23.59884 23.62882 23.79928 23.84590 23.87503 23.88840 23.95078 23.96531 23.96709 23.97302 23.98453 23.99386 24.00996 24.07878 24.08118 24.09758 24.10643 24.18956 24.19139 24.19823 25.92726 25.94788 26.00014 26.10564 26.63465 26.69841 49.93357 49.98706 50.02631 215.77344 215.80754 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 Cl Cl O O O 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 H 0.189560 0.280600 0.052958 -0.271671 -0.009577 0.211371 0.180006 0.194120 -0.513510 -0.562054 -0.671942 -0.870887 -0.158911 -0.008643 0.467765 0.911172 -0.362731 -1.155063 -0.244287 -0.267713 -0.529008 0.011730 -0.129050 0.398382 -0.197276 -0.378936 0.189090 0.189957 0.163707 0.152068 0.167786 0.160217 0.157840 0.162627 0.190811 0.205564 0.214321 0.179030 0.153195 0.163904 0.159371 0.172486 0.160334 0.158431 0.162654 0.170203 -0.00000 -6.01628288e-02 1.44607791e+00 1.36421193e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1529 3.6756 3.4675 5.0554 -163.7143 -161.5567 -165.2280 2.2907 -7.7879 1.5348 -0.2146 1.9430 -1.7283 2.2907 -7.7879 1.5348 71.0147 62.0268 6.0619 -11.3848 66.5532 -14.3922 -10.7086 -13.6639 36.2945 5.2215 -8908.4270 -5047.4598 -1143.4212 121.1998 -266.2005 127.5904 -65.2314 41.2489 -9.5173 -2226.1403 -1663.4212 -1007.2042 8.1031 2.7951 -10.3810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.7135881 7.002E-9 2.331E-6 0.8276426,1.3988514,-2.226494,0.8567715,5.5820406,-1.9790968 C01 [X(C21H20Cl2O3)] -0.2676832 -1.6436961 1.0874024 0.000000460 0.000000357 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6551,-.0477,-2.0767;4.8876,.5893,.5051;-1.8398,-2.1706,.8495;-1.1479,-1.9367,-1.2866;-2.4359,2.8651,.8055;1.4338,-3.3017,-.0202;1.6793,-1.8407,-.3466;.4584,-2.234,.4814;2.2716,-3.9926,1.0386;1.0384,-4.2124,-1.1656;2.7568,-1.0675,.2911;-.8898,-2.0912,-.1098;3.6326,-.292,-.3438;-3.2175,-2.0168,.4348;-3.5941,-.5784,.161;-2.8005,.4718,.6177;-4.7762,-.3039,-.5338;-3.1793,1.7871,.354;-5.1564,1.0168,-.7642;-4.3578,2.0732,-.3288;-1.0526,2.7518,.8861;-.3,2.2699,-.1849;-.4402,3.2017,2.0512;1.0876,2.2316,-.0737;.9515,3.1662,2.1465;1.7184,2.6781,1.0891;1.4478,-1.5716,-1.3702;.4982,-2.0372,1.5455;3.2234,-4.322,.6095;2.4882,-3.3503,1.8937;1.7455,-4.8777,1.4094;.4289,-5.0446,-.7978;.4752,-3.6908,-1.9393;1.9391,-4.6328,-1.6239;2.8607,-1.1308,1.3685;-3.4077,-2.6401,-.4406;-3.7902,-2.411,1.276;-1.886,.2737,1.1607;-5.392,-1.1194,-.8981;-6.0727,1.2285,-1.304;-4.6287,3.1052,-.5177;-.7961,1.9252,-1.0843;-1.0537,3.5721,2.8642;1.6756,1.8585,-.9038;1.4331,3.5166,3.0529;2.7985,2.6458,1.1681; Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Permethrin CONF8 octanol EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6551,-.0477,-2.0767;4.8876,.5893,.5051;-1.8398,-2.1706,.8495;-1.1479,-1.9367,-1.2866;-2.4359,2.8651,.8055;1.4338,-3.3017,-.0202;1.6793,-1.8407,-.3466;.4584,-2.234,.4814;2.2716,-3.9926,1.0386;1.0384,-4.2124,-1.1656;2.7568,-1.0675,.2911;-.8898,-2.0912,-.1098;3.6326,-.292,-.3438;-3.2175,-2.0168,.4348;-3.5941,-.5784,.161;-2.8005,.4718,.6177;-4.7762,-.3039,-.5338;-3.1793,1.7871,.354;-5.1564,1.0168,-.7642;-4.3578,2.0732,-.3288;-1.0526,2.7518,.8861;-.3,2.2699,-.1849;-.4402,3.2017,2.0512;1.0876,2.2316,-.0737;.9515,3.1662,2.1465;1.7184,2.6781,1.0891;1.4478,-1.5716,-1.3702;.4982,-2.0372,1.5455;3.2234,-4.322,.6095;2.4882,-3.3503,1.8937;1.7455,-4.8777,1.4094;.4289,-5.0446,-.7978;.4752,-3.6908,-1.9393;1.9391,-4.6328,-1.6239;2.8607,-1.1308,1.3685;-3.4077,-2.6401,-.4406;-3.7902,-2.411,1.276;-1.886,.2737,1.1607;-5.392,-1.1194,-.8981;-6.0727,1.2285,-1.304;-4.6287,3.1052,-.5177;-.7961,1.9252,-1.0843;-1.0537,3.5721,2.8642;1.6756,1.8585,-.9038;1.4331,3.5166,3.0529;2.7985,2.6458,1.1681; Optimization Permethrin CONF8 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7502 1.7528 1.3524 1.447 1.2146 1.3851 1.3902 1.517 1.5307 1.5167 1.5158 1.5267 1.4716 1.0835 1.4791 1.0829 1.0949 1.0912 1.0943 1.0951 1.0899 1.0945 1.331 1.0842 1.5119 1.0913 1.0913 1.3933 1.3983 1.3939 1.0819 1.3936 1.0849 1.3917 1.394 1.0844 1.0835 1.3949 1.391 1.3925 1.0834 1.3955 1.0838 1.3962 1.0835 1.3944 1.0845 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.3414 119.3075 119.9654 117.2757 116.1679 120.0341 113.4473 122.0938 114.0749 119.0703 113.9216 115.8086 121.1459 115.1751 119.1649 117.1761 114.1235 110.104 112.866 109.8446 108.1611 107.9016 107.8108 110.3595 112.5569 109.4171 108.3351 107.866 108.1715 125.5346 118.0432 116.4212 123.0586 110.5524 126.3852 113.5849 124.2038 122.2113 112.9639 109.5793 103.9084 110.773 110.6442 108.6982 121.0561 119.1617 119.7632 119.6347 120.5292 119.8289 119.9193 119.9486 120.1308 121.7933 117.0273 121.1234 120.683 119.8555 119.4512 118.8513 119.5426 121.6035 121.3672 117.4022 121.1507 119.0673 120.0118 120.9194 119.2154 119.3214 121.4632 120.5225 119.2766 120.1991 120.369 119.4582 120.1719 119.6719 120.1057 120.2224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -2.1131 178.5605 -76.6686 47.3556 163.3709 33.767 -148.9268 49.4219 -133.7927 2.8261 150.2919 -141.6652 5.8006 -141.1807 3.0834 1.5868 145.8509 -82.4446 38.5249 158.8641 -151.5049 -30.5355 89.8038 63.312 -175.7186 -55.3794 -151.8552 -30.6923 89.6045 -82.2998 38.8631 159.1599 61.4073 -177.4298 -57.133 136.4482 -7.9065 -5.8799 -150.2346 132.024 -47.5931 -156.5667 23.8163 -14.9222 165.4607 124.8111 -54.4876 -165.1843 15.517 -19.798 160.9033 0.1635 -179.8257 179.786 -0.2031 -16.2048 165.3833 -139.5712 42.0169 99.8108 -78.6011 -179.6826 1.2963 -1.2801 179.6988 178.3198 -2.0908 -0.113 179.4764 178.9171 1.7202 -2.0549 -179.2517 1.1095 179.9368 -178.4792 0.3481 -178.0588 2.5149 -0.7333 179.8404 -0.6873 178.7267 -179.5193 -0.1053 177.1934 -3.2561 0.5283 -179.9211 -176.9067 3.0743 -0.114 179.867 -0.4595 -179.9638 179.9941 0.4898 -0.3745 179.9632 179.6449 -0.0174 -0.0183 -179.964 179.4814 -0.4643 0.4405 -179.6138 -179.8996 0.0461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00170 0.00218 0.00250 0.00293 0.00517 0.01385 0.01616 0.01708 0.01737 0.01744 0.01773 0.01832 0.01900 0.01942 0.01981 0.02089 0.02156 0.02205 0.02274 0.02307 0.02352 0.02435 0.02545 0.02685 0.02720 0.02780 0.02904 0.02938 0.02980 0.03109 0.03429 0.04005 0.04201 0.04427 0.04513 0.04574 0.04688 0.04830 0.05664 0.05897 0.06393 0.06429 0.07471 0.09444 0.09925 0.10126 0.10670 0.10742 0.11110 0.11393 0.11650 0.11798 0.11909 0.12080 0.12163 0.12300 0.12358 0.12465 0.12530 0.12830 0.13788 0.14243 0.14812 0.15094 0.15807 0.15909 0.17245 0.18034 0.18169 0.18284 0.18463 0.19027 0.19182 0.19300 0.19493 0.20340 0.20908 0.21292 0.21975 0.22358 0.22761 0.24351 0.25573 0.25668 0.26816 0.28707 0.29607 0.29771 0.30129 0.30662 0.31873 0.32142 0.32608 0.32859 0.32970 0.33127 0.33449 0.33574 0.33748 0.34288 0.34565 0.34881 0.35094 0.35368 0.35509 0.35595 0.35618 0.35730 0.35808 0.35866 0.35916 0.35942 0.36077 0.36268 0.36451 0.38092 0.38845 0.40125 0.41238 0.43006 0.45102 0.46042 0.46253 0.46473 0.46570 0.48163 0.50662 0.51514 0.62026 0.81315 1.69514 Angle between quadratic step and forces= 77.18 degrees. 1 2 0.00028273 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.30745 3.31232 2.55566 2.73443 2.29519 2.61754 2.62714 2.86673 2.89252 2.86607 2.86446 2.88504 2.78089 2.04744 2.79506 2.04640 2.06897 2.06206 2.06802 2.06941 2.05966 2.06837 2.51520 2.04879 2.85716 2.06231 2.06220 2.63286 2.64242 2.63412 2.04448 2.63344 2.05019 2.62991 2.63429 2.04925 2.04761 2.63598 2.62860 2.63153 2.04735 2.63703 2.04809 2.63847 2.04748 2.63512 2.04947 2.04747 2.04799 2.08231 2.09379 2.04685 2.02751 2.09499 1.98003 2.13094 1.99098 2.07817 1.98831 2.02124 2.11439 2.01018 2.07982 2.04511 1.99183 1.92168 1.96988 1.91715 1.88777 1.88324 1.88165 1.92614 1.96449 1.90969 1.89080 1.88262 1.88795 2.19099 2.06024 2.03193 2.14778 1.92950 2.20584 1.98243 2.16776 2.13299 1.97159 1.91252 1.81354 1.93335 1.93111 1.89714 2.11283 2.07976 2.09026 2.08802 2.10363 2.09141 2.09299 2.09350 2.09668 2.12569 2.04251 2.11400 2.10632 2.09187 2.08482 2.07435 2.08641 2.12238 2.11826 2.04905 2.11448 2.07812 2.09460 2.11044 2.08070 2.08255 2.11993 2.10351 2.08177 2.09787 2.10084 2.08494 2.09740 2.08867 2.09624 2.09828 -0.03688 3.11647 -1.33812 0.82651 2.85136 0.58935 -2.59926 0.86258 -2.33512 0.04933 2.62309 -2.47252 0.10124 -2.46407 0.05382 0.02769 2.54558 -1.43893 0.67239 2.77270 -2.64426 -0.53294 1.56737 1.10500 -3.06687 -0.96655 -2.65037 -0.53568 1.56389 -1.43640 0.67829 2.77786 1.07176 -3.09673 -0.99716 2.38147 -0.13800 -0.10262 -2.62209 2.30425 -0.83066 -2.73260 0.41567 -0.26044 2.88783 2.17836 -0.95099 -2.88301 0.27082 -0.34554 2.80829 0.00285 -3.13855 3.13786 -0.00355 -0.28283 2.88648 -2.43598 0.73333 1.74203 -1.37185 -3.13605 0.02263 -0.02234 3.13634 3.11227 -0.03649 -0.00197 3.13245 3.12269 0.03002 -0.03586 -3.12853 0.01936 3.14049 -3.11505 0.00608 -3.10771 0.04389 -0.01280 3.13881 -0.01200 3.11937 -3.13320 -0.00184 3.09261 -0.05683 0.00922 -3.14022 -3.08760 0.05366 -0.00199 3.13927 -0.00802 -3.14096 3.14149 0.00855 -0.00654 3.14095 3.13540 -0.00030 -0.00032 -3.14096 3.13254 -0.00810 0.00769 -3.13485 -3.13984 0.00080 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 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 0.00015 0.00016 0.00001 0.00001 0.00000 -0.00019 -0.00015 0.00012 0.00013 0.00002 0.00002 0.00007 0.00007 -0.00000 0.00002 0.00003 0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00001 0.00002 0.00001 -0.00031 -0.00030 -0.00031 -0.00029 -0.00028 -0.00028 -0.00026 -0.00025 -0.00025 -0.00005 -0.00001 -0.00006 -0.00002 -0.00017 -0.00016 -0.00018 -0.00017 -0.00017 -0.00016 0.00020 0.00020 0.00023 0.00024 0.00018 0.00019 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00007 0.00003 0.00007 0.00003 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 3.30746 3.31229 2.55563 2.73444 2.29520 2.61755 2.62714 2.86674 2.89249 2.86607 2.86446 2.88505 2.78089 2.04744 2.79507 2.04640 2.06897 2.06206 2.06802 2.06941 2.05966 2.06837 2.51522 2.04879 2.85716 2.06230 2.06220 2.63287 2.64242 2.63412 2.04448 2.63344 2.05019 2.62992 2.63429 2.04925 2.04761 2.63598 2.62860 2.63153 2.04735 2.63703 2.04809 2.63847 2.04748 2.63512 2.04947 2.04747 2.04801 2.08230 2.09378 2.04684 2.02750 2.09503 1.98002 2.13095 1.99097 2.07819 1.98829 2.02125 2.11444 2.01017 2.07984 2.04508 1.99182 1.92168 1.96988 1.91715 1.88777 1.88324 1.88164 1.92614 1.96449 1.90968 1.89081 1.88262 1.88795 2.19101 2.06024 2.03191 2.14778 1.92951 2.20582 1.98245 2.16776 2.13298 1.97162 1.91250 1.81353 1.93335 1.93111 1.89714 2.11283 2.07976 2.09026 2.08802 2.10363 2.09141 2.09299 2.09350 2.09668 2.12570 2.04250 2.11400 2.10631 2.09187 2.08482 2.07435 2.08641 2.12238 2.11825 2.04906 2.11448 2.07812 2.09460 2.11045 2.08070 2.08256 2.11993 2.10351 2.08177 2.09787 2.10084 2.08494 2.09739 2.08867 2.09624 2.09827 -0.03673 3.11663 -1.33811 0.82653 2.85136 0.58916 -2.59941 0.86270 -2.33500 0.04934 2.62311 -2.47245 0.10131 -2.46407 0.05383 0.02772 2.54563 -1.43886 0.67246 2.77276 -2.64419 -0.53287 1.56743 1.10502 -3.06685 -0.96654 -2.65068 -0.53598 1.56359 -1.43669 0.67801 2.77758 1.07150 -3.09698 -0.99741 2.38142 -0.13800 -0.10269 -2.62211 2.30408 -0.83082 -2.73278 0.41551 -0.26061 2.88768 2.17857 -0.95078 -2.88278 0.27106 -0.34536 2.80848 0.00285 -3.13854 3.13784 -0.00355 -0.28284 2.88649 -2.43598 0.73335 1.74202 -1.37184 -3.13608 0.02259 -0.02239 3.13629 3.11228 -0.03650 -0.00195 3.13246 3.12276 0.03006 -0.03579 -3.12850 0.01937 3.14050 -3.11502 0.00611 -3.10775 0.04386 -0.01280 3.13881 -0.01201 3.11935 -3.13323 -0.00187 3.09259 -0.05682 0.00920 -3.14021 -3.08760 0.05366 -0.00198 3.13928 -0.00801 -3.14094 3.14147 0.00854 -0.00653 3.14094 3.13541 -0.00031 -0.00031 -3.14097 3.13254 -0.00811 0.00767 -3.13486 -3.13984 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001203 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.419645e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7502 1.7528 1.3524 1.447 1.2146 1.3851 1.3902 1.517 1.5307 1.5167 1.5158 1.5267 1.4716 1.0835 1.4791 1.0829 1.0949 1.0912 1.0943 1.0951 1.0899 1.0945 1.331 1.0842 1.5119 1.0913 1.0913 1.3933 1.3983 1.3939 1.0819 1.3936 1.0849 1.3917 1.394 1.0844 1.0835 1.3949 1.391 1.3925 1.0834 1.3955 1.0838 1.3962 1.0835 1.3944 1.0845 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.3414 119.3075 119.9654 117.2757 116.1679 120.0341 113.4473 122.0938 114.0749 119.0703 113.9216 115.8086 121.1459 115.1751 119.1649 117.1761 114.1235 110.104 112.866 109.8446 108.1611 107.9016 107.8108 110.3595 112.5569 109.4171 108.3351 107.866 108.1715 125.5346 118.0432 116.4212 123.0586 110.5524 126.3852 113.5849 124.2038 122.2113 112.9639 109.5793 103.9084 110.773 110.6442 108.6982 121.0561 119.1617 119.7632 119.6347 120.5292 119.8289 119.9193 119.9486 120.1308 121.7933 117.0273 121.1234 120.683 119.8555 119.4512 118.8513 119.5426 121.6035 121.3672 117.4022 121.1507 119.0673 120.0118 120.9194 119.2154 119.3214 121.4632 120.5225 119.2766 120.1991 120.369 119.4582 120.1719 119.6719 120.1057 120.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -2.1131 178.5605 -76.6686 47.3556 163.3709 33.767 -148.9268 49.4219 -133.7927 2.8261 150.2919 -141.6652 5.8006 -141.1807 3.0834 1.5868 145.8509 -82.4446 38.5249 158.8641 -151.5049 -30.5355 89.8038 63.312 -175.7186 -55.3794 -151.8552 -30.6923 89.6045 -82.2998 38.8631 159.1599 61.4073 -177.4298 -57.133 136.4482 -7.9065 -5.8799 -150.2346 132.024 -47.5931 -156.5667 23.8163 -14.9222 165.4607 124.8111 -54.4876 -165.1843 15.517 -19.798 160.9033 0.1635 -179.8257 179.786 -0.2031 -16.2048 165.3833 -139.5712 42.0169 99.8108 -78.6011 -179.6826 1.2963 -1.2801 179.6988 178.3198 -2.0908 -0.113 179.4764 178.9171 1.7202 -2.0549 -179.2517 1.1095 179.9368 -178.4792 0.3481 -178.0588 2.5149 -0.7333 179.8404 -0.6873 178.7267 -179.5193 -0.1053 177.1934 -3.2561 0.5283 -179.9211 -176.9067 3.0743 -0.114 179.867 -0.4595 -179.9638 179.9941 0.4898 -0.3745 179.9632 179.6449 -0.0174 -0.0183 -179.964 179.4814 -0.4643 0.4405 -179.6138 -179.8996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2611.9757132587 46 46 46 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 -0.0546923089 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.930961 0.000000 6.577499 7.279630 0.000000 5.221300 6.783664 2.257470 0.000000 7.341101 7.674804 5.071014 5.393811 0.000000 4.444388 5.229236 3.570961 3.183039 7.327010 0.000000 3.179980 4.113805 3.731404 2.980927 6.356620 1.517010 0.000000 4.641439 5.252549 2.328332 2.407113 5.872171 1.530657 1.526697 0.000000 5.213602 5.303003 4.500954 4.617959 8.321175 1.516657 2.626775 2.586642 0.000000 5.002262 6.376847 4.063691 3.158041 8.126925 1.515808 2.589709 2.638780 2.535244 0.000000 2.730179 2.707580 4.759958 4.300186 6.534065 2.615163 1.471585 2.584491 3.057800 3.868540 0.000000 5.357366 6.398582 1.352395 1.214565 5.271856 2.621552 2.592172 1.479084 3.863775 3.054913 3.808785 0.000000 1.750229 1.752804 5.907586 5.142659 6.936408 3.741394 2.492754 3.811515 4.178250 4.772330 1.330989 4.872787 0.000000 7.577546 8.514105 1.446995 2.693169 4.957969 4.846900 4.961935 3.682639 5.865011 5.049260 6.051019 2.391726 7.106709 0.000000 7.605313 8.568630 2.467165 3.150346 3.689758 5.720918 5.446128 4.389380 6.843490 6.035431 6.371087 3.110470 7.249957 1.511945 0.000000 7.014664 7.689870 2.821166 3.486899 2.428191 5.707495 5.132903 4.237994 6.770100 6.313436 5.775858 3.278541 6.549254 2.529929 1.393252 0.000000 8.575174 9.760418 3.744366 4.049360 4.160930 6.914746 6.638543 5.670671 8.108591 7.034549 7.616416 4.298555 8.410907 2.510302 1.398310 2.414675 0.000000 7.482276 8.156750 4.207503 4.548085 1.385145 6.878683 6.103940 5.423863 7.974050 7.489490 6.587146 4.527440 7.156192 3.804976 2.409303 1.393916 2.776776 0.000000 8.972089 10.132860 4.874746 5.006417 3.644311 7.914082 7.420669 6.606409 9.138824 8.116715 8.250856 5.318916 8.895777 3.794694 2.416844 2.785022 1.393556 2.398399 0.000000 8.471159 9.400769 5.073298 5.224990 2.367988 7.907389 7.194841 6.511826 9.089101 8.326358 7.801676 5.423702 8.333070 4.314119 2.802477 2.425944 2.422364 1.391689 1.394006 0.000000 6.227214 6.333059 4.985025 5.168337 1.390221 6.606664 5.483968 5.225395 7.520626 7.555252 5.427043 4.946959 5.720832 5.256425 4.251451 2.885412 5.021774 2.395109 4.751219 3.586145 0.000000 4.959118 5.496471 4.812335 4.430378 2.428429 5.837411 4.565152 4.615600 6.879535 6.691274 4.550684 4.401391 4.696067 5.222270 4.368479 3.182787 5.175203 2.968859 5.048789 4.065137 1.394900 0.000000 6.661089 6.131949 5.680143 6.168052 2.376461 7.077897 5.972238 5.728736 7.754797 8.216032 5.616499 5.734671 5.876157 6.128525 5.273389 3.883086 6.145868 3.519098 5.911145 4.720672 1.390993 2.426522 0.000000 3.974858 4.179974 5.366685 4.883013 3.686352 5.544411 4.124146 4.543760 6.432712 6.536092 3.715343 4.753756 3.594202 6.069786 5.465327 4.323519 6.405060 4.311283 6.398408 5.453670 2.402574 1.392544 2.791148 0.000000 5.956072 4.982743 6.160764 6.498769 3.655594 6.838235 5.640462 5.672583 7.363336 8.088408 4.962483 6.010152 5.034768 6.868390 6.215068 4.865728 7.213346 4.709443 7.099164 5.959054 2.403540 2.793782 1.395455 2.412783 0.000000 4.604728 3.840322 6.018930 5.929269 4.168122 6.088485 4.741565 5.107391 6.693766 7.281860 3.967963 5.566526 3.812951 6.843512 6.299898 5.050822 7.328415 5.032071 7.311405 6.268666 2.779410 2.421472 2.420606 1.396218 1.394448 0.000000 2.773751 4.474181 4.011742 2.622591 6.284939 2.194575 1.083457 2.201390 3.513150 2.680235 2.174336 2.706132 2.732056 5.022142 5.362093 5.116198 6.406604 5.971904 7.119124 6.933531 5.480350 4.383633 6.168838 4.034217 5.921190 4.917435 0.000000 5.200486 5.219944 2.442989 3.277237 5.760924 2.219414 2.239123 1.082906 2.688047 3.517629 2.759557 2.160932 4.054571 3.878197 4.559802 4.247036 5.928426 5.437696 6.828988 6.632366 5.076777 4.709762 5.346207 4.603467 5.257567 4.891916 3.101615 0.000000 5.066744 5.186638 5.506572 5.328510 9.149889 2.154175 3.074920 3.467226 1.094852 2.817326 3.303143 4.734250 4.161403 6.843279 7.790704 7.698638 9.024736 8.853338 10.030498 9.962628 8.270399 7.516528 8.491588 6.926661 7.974827 7.176116 3.825832 3.677465 0.000000 5.294654 4.817245 4.605751 5.033195 8.003806 2.185662 2.819901 2.713050 1.091194 3.493485 2.802030 4.124358 3.958445 6.038305 6.905053 6.648823 8.242773 7.802784 9.196427 9.012231 7.126523 6.609102 7.178341 6.081936 6.700003 6.130346 3.859964 2.409466 1.770354 0.000000 6.255291 6.370079 4.527286 4.928442 8.820376 2.150517 3.508706 3.083350 1.094349 2.752002 4.097614 4.125290 5.259581 5.810881 6.968110 7.064739 8.199268 8.353869 9.333044 9.412039 8.143204 7.603497 8.394361 7.292090 8.116514 7.562583 4.329605 3.105293 1.769995 1.766019 0.000000 6.083839 7.301899 4.015031 3.519092 8.563907 2.156826 3.468686 3.088134 2.806099 1.095084 4.735175 3.306832 5.749495 4.897293 6.086982 6.547025 7.045341 7.811396 8.242407 8.590440 8.112558 7.376188 8.767730 7.341756 8.738391 8.053747 3.664376 3.813181 3.211183 3.788810 2.575501 0.000000 4.837647 6.615368 3.930312 2.477299 7.680310 2.180165 2.721996 2.825261 3.490812 1.089925 4.130623 2.787283 4.905746 4.698392 5.536922 5.881782 6.404929 6.972903 7.433473 7.692513 7.198826 6.261608 8.016709 6.239389 7.996185 7.160937 2.400158 3.857292 3.800989 4.342782 3.773150 1.771460 0.000000 4.916580 6.363624 5.143918 4.112426 9.014439 2.144481 3.081303 3.518331 2.758403 1.094535 4.128775 4.093297 4.832056 6.137802 7.088069 7.317481 8.063662 8.445409 9.110591 9.289701 8.353546 7.398004 8.974735 7.088574 8.718681 7.801127 3.110740 4.342611 2.594932 3.784082 3.049315 1.769933 1.769188 0.000000 3.697788 2.795047 4.842021 4.875232 6.658655 2.945782 2.200263 2.788399 2.940394 4.386235 1.084174 4.144212 2.056979 6.213046 6.590004 5.931436 7.913563 6.784182 8.569356 8.077927 5.533630 4.895636 5.489320 4.065658 4.765990 3.986277 3.113050 2.536639 3.300248 2.311037 3.909531 5.091578 4.815140 4.697578 0.000000 7.699470 8.951858 2.084026 2.513433 5.727509 4.904520 5.150328 3.995228 6.022575 4.771357 6.403918 2.598164 7.422190 1.091326 2.155780 3.342523 2.709079 4.503737 4.066396 4.809414 6.031494 5.816485 7.010091 6.639014 7.707755 7.543227 5.057890 4.423120 6.921247 6.380785 5.914841 4.541928 4.292691 5.827504 6.696577 0.000000 8.500522 9.214103 2.010917 3.711272 5.467408 5.455541 5.733529 4.325871 6.269169 5.702787 6.755595 3.230295 7.887400 1.091270 2.154129 3.118216 2.947425 4.341346 4.216496 4.796412 5.856651 6.018835 6.582180 6.867933 7.372013 7.501858 5.928208 4.313026 7.299790 6.378165 6.061875 5.388637 5.492679 6.794889 6.773612 1.773541 0.000000 6.425657 6.812607 2.464448 3.379382 2.672787 5.019874 4.410726 3.499488 5.958340 5.838619 4.910320 2.863447 5.747918 2.747051 2.154771 1.081893 3.399689 2.147966 3.866840 3.400928 2.628850 2.882892 3.384727 3.768282 4.170152 4.333372 4.574406 3.342543 6.894284 5.727476 6.307672 6.122013 5.558999 6.816099 4.954536 3.656493 3.293414 0.000000 9.186367 10.514745 4.096077 4.339569 5.245703 7.219754 7.129431 6.113358 8.410537 7.140661 8.235368 4.672862 9.079412 2.703838 2.155687 3.397848 1.084912 3.861565 2.153345 3.403903 6.082762 6.158343 7.203512 7.341324 8.238760 8.302313 6.871024 6.442695 9.314303 8.652669 8.390158 7.021478 6.490037 8.161913 8.558380 2.541556 2.993533 4.297872 0.000000 9.841622 11.127019 5.840294 5.854320 4.511688 8.861045 8.392321 7.604736 10.118033 8.954932 9.261610 6.269646 9.870508 4.659153 3.399175 3.869439 2.150012 3.381260 1.084418 2.146102 5.684945 5.971765 6.846598 7.334213 8.062328 8.278298 8.025165 7.871522 10.994914 10.221498 10.284608 9.048721 8.214496 9.932104 9.618469 4.776372 5.011220 4.951254 2.478002 0.000000 8.999661 9.896281 6.122178 6.174832 2.572359 8.834563 8.017654 7.442028 10.020699 9.278127 8.521277 6.414648 8.934209 5.397568 3.885813 3.400873 3.412337 2.144281 2.168045 1.083548 3.857981 4.421176 4.914439 5.799728 6.183908 6.561261 7.715127 7.548875 10.866932 9.906446 10.395716 9.595692 8.617190 10.209629 8.808677 5.874115 5.860777 4.284466 4.309808 2.495108 0.000000 4.968958 6.051021 4.648001 3.883188 2.672727 5.781414 4.566592 4.617749 6.995488 6.406415 4.844702 4.133926 5.007695 4.869349 3.955684 3.004455 4.594910 2.787002 4.465374 3.643960 2.152049 1.083412 3.403971 2.159490 3.877145 3.407790 4.164613 4.928579 7.619226 6.890927 7.678348 7.082399 5.821161 7.125956 5.359753 5.298769 5.773902 2.992550 5.516070 5.327001 4.050026 0.000000 7.725882 7.054207 6.136404 6.898224 2.578501 7.858542 6.861297 6.455631 8.462565 9.011959 6.532002 6.398793 6.869035 6.466851 5.566652 4.208377 6.358208 3.742431 6.043720 4.833096 2.141500 3.400179 1.083803 3.874755 2.168115 3.410980 7.116562 5.967516 9.257154 7.836201 9.019456 9.479235 8.840843 9.819359 6.298974 7.419881 6.768159 3.804492 7.415300 6.932348 4.943279 4.285945 0.000000 2.987973 3.729988 5.627184 4.745785 4.564961 5.240896 3.740953 4.488726 6.193800 6.109893 3.340437 4.776158 2.961064 6.383789 5.902705 4.926819 6.814573 5.015685 6.885012 6.064518 3.382994 2.142146 3.874607 1.083480 3.396883 2.155278 3.469122 4.749895 6.548623 5.968045 7.122623 7.015554 5.771261 6.536401 3.937440 6.803839 7.270122 4.411232 7.669385 7.784208 6.438001 2.479148 4.958166 0.000000 6.629831 5.195569 6.921771 7.431804 4.521541 7.478864 6.349650 6.374337 7.819754 8.814172 5.513051 6.844427 5.557006 7.687759 7.099653 5.755447 8.125024 5.616921 8.014993 6.859557 3.385101 3.878307 2.147573 3.397982 1.084533 2.154269 6.741934 5.830162 8.403543 7.043511 8.559336 9.440878 8.819618 9.409585 5.145241 8.575733 8.097925 5.011343 9.148004 8.975300 7.047278 4.961652 2.494587 4.296901 0.000000 4.303272 3.005552 6.694238 6.526840 5.251489 6.216745 4.865809 5.455300 6.660554 7.455206 3.815734 6.138095 3.407683 7.646612 7.230170 6.031479 8.305018 6.093802 8.346688 7.333553 3.862881 3.401843 3.402656 2.154283 2.153926 1.083474 5.104322 5.231089 7.003102 6.047814 7.600640 8.283849 7.430087 7.842938 3.782421 8.309410 8.306234 5.250894 9.248321 9.317691 7.629989 4.302752 4.309772 2.484693 2.484906 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5611,-.5194,-2.0894;-4.4748,-1.8672,.3476;1.4458,2.2988,1.1126;.7136,2.2827,-1.0228;3.1811,-2.3679,.1504;-2.0417,2.7591,.4982;-1.9616,1.3609,-.0848;-.8216,1.8812,.7873;-2.9584,3.0383,1.6737;-1.928,3.9219,-.4675;-2.7968,.2568,.4141;.4899,2.1653,.1652;-3.5031,-.5812,-.3412;2.7979,2.5487,.6619;3.4802,1.3097,.1278;2.9749,.0391,.3954;4.655,1.4466,-.618;3.6315,-1.0834,-.1064;5.316,.3134,-1.0881;4.8062,-.9606,-.8425;1.8152,-2.5998,.2654;.916,-2.1307,-.6923;1.3857,-3.3766,1.3363;-.4352,-2.4407,-.5608;.0302,-3.6875,1.4518;-.8836,-3.2182,.5088;-1.7292,1.3358,-1.1427;-.7583,1.499,1.7985;-3.982,3.2033,1.3219;-2.9756,2.2247,2.4006;-2.6312,3.9443,2.193;-1.5076,4.7975,.0383;-1.3019,3.6902,-1.3291;-2.9243,4.1909,-.8321;-2.855,.1058,1.4861;2.7927,3.3414,-.0881;3.3084,2.9147,1.5543;2.0696,-.0814,.9753;5.0464,2.4348,-.8353;6.2264,.4209,-1.6673;5.2968,-1.8506,-1.2182;1.2709,-1.528,-1.5197;2.1103,-3.7272,2.062;-1.1366,-2.0786,-1.303;-.309,-4.2935,2.2849;-1.9363,-3.4558,.6042; 0.2262305 0.1303498 0.0945428 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= 708 RedAO= T EigKep= 1.00D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71358810916 -1958.71358810922 -0.000000000060 -1958.71358811 2 1.952060501831e+03 -9.828859631433e+03 3.306166812419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14199 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 760000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.18D-14 1.00D-09 XBig12= 3.08D+02 5.84D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.18D-14 1.00D-09 XBig12= 4.51D+01 1.06D+00. 138 vectors produced by pass 2 Test12= 6.18D-14 1.00D-09 XBig12= 3.58D-01 4.75D-02. 138 vectors produced by pass 3 Test12= 6.18D-14 1.00D-09 XBig12= 1.38D-03 2.61D-03. 138 vectors produced by pass 4 Test12= 6.18D-14 1.00D-09 XBig12= 4.61D-06 1.96D-04. 129 vectors produced by pass 5 Test12= 6.18D-14 1.00D-09 XBig12= 9.70D-09 7.43D-06. 53 vectors produced by pass 6 Test12= 6.18D-14 1.00D-09 XBig12= 1.46D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 6.18D-14 1.00D-09 XBig12= 2.08D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 875 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 379.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.543 48.918 387.867 -20.225 -15.503 327.635 449.287 47.385 422.031 -19.276 -20.078 395.356 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT127566.200S 2023-05-12T18:43:22.000 -101.57367 -101.57221 -19.17717 -19.16845 -19.12189 -10.31392 -10.28777 -10.24260 -10.24005 -10.23492 -10.20818 -10.20196 -10.19909 -10.19655 -10.19391 -10.18073 -10.17960 -10.17904 -10.17766 -10.17715 -10.17692 -10.17513 -10.17396 -10.17353 -10.16231 -10.15899 -9.48818 -9.48669 -7.25294 -7.25154 -7.24290 -7.24258 -7.24130 -7.24112 -1.11749 -1.08526 -1.03183 -0.92407 -0.89327 -0.87199 -0.85821 -0.84407 -0.79149 -0.77411 -0.76508 -0.75504 -0.74594 -0.73507 -0.71556 -0.69411 -0.65666 -0.64011 -0.61964 -0.60995 -0.58921 -0.58344 -0.56186 -0.55524 -0.54970 -0.51982 -0.51236 -0.50002 -0.49256 -0.48793 -0.48053 -0.47948 -0.47575 -0.47071 -0.45205 -0.44840 -0.44179 -0.43719 -0.43591 -0.43008 -0.42013 -0.41101 -0.41035 -0.40461 -0.40358 -0.39763 -0.38683 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1.70646 1.71132 1.71608 1.72594 1.73711 1.74366 1.74538 1.76047 1.76383 1.76588 1.76929 1.77278 1.79596 1.80014 1.80981 1.81450 1.82028 1.83581 1.84380 1.84769 1.85789 1.86910 1.87354 1.88387 1.89705 1.90991 1.91327 1.91477 1.92461 1.93287 1.93740 1.93827 1.94285 1.95885 1.96170 1.97569 1.97730 1.98288 1.98886 1.99152 2.00772 2.01306 2.01811 2.02604 2.02853 2.03299 2.03878 2.04286 2.05554 2.07212 2.08192 2.09234 2.09982 2.10820 2.11467 2.13058 2.13714 2.15651 2.15817 2.17720 2.19879 2.20357 2.23533 2.23990 2.24466 2.25250 2.27478 2.27690 2.28598 2.29880 2.31744 2.33202 2.34185 2.34642 2.34827 2.36063 2.36753 2.38877 2.40170 2.41329 2.41614 2.42371 2.43974 2.45268 2.47083 2.48000 2.49019 2.49861 2.50853 2.51757 2.52713 2.52806 2.54206 2.54818 2.55591 2.56570 2.58013 2.61824 2.62130 2.63027 2.63340 2.64270 2.65902 2.66283 2.66667 2.66984 2.67795 2.68093 2.71097 2.71835 2.72232 2.72904 2.73346 2.73573 2.75036 2.75575 2.76159 2.76882 2.77425 2.77978 2.78662 2.79282 2.80254 2.80463 2.81437 2.81810 2.82498 2.84005 2.84635 2.85673 2.85890 2.87434 2.88195 2.88990 2.89265 2.89755 2.90993 2.92361 2.93398 2.93926 2.95261 2.95577 2.97158 2.97723 2.99295 3.00516 3.02332 3.03344 3.05696 3.06843 3.07588 3.09319 3.10778 3.11512 3.11960 3.12177 3.15527 3.16478 3.17361 3.18099 3.18929 3.19556 3.22768 3.24083 3.25660 3.27946 3.28259 3.30996 3.35544 3.37456 3.38078 3.38582 3.40324 3.41371 3.45794 3.47227 3.53115 3.54881 3.56195 3.57769 3.61187 3.62238 3.65161 3.65366 3.67225 3.69024 3.71088 3.73147 3.78751 3.80508 3.82938 3.83979 3.85139 3.85806 3.95264 3.99786 4.00969 4.04142 4.04345 4.10805 4.13864 4.15131 4.15996 4.18324 4.18697 4.23188 4.24867 4.31524 4.32254 4.53745 4.55439 4.84598 4.85614 5.10392 5.14063 5.15830 5.29661 5.42223 5.44478 5.66851 5.88117 5.89768 9.77697 9.80937 23.53818 23.59884 23.62882 23.79928 23.84590 23.87503 23.88840 23.95078 23.96531 23.96709 23.97302 23.98453 23.99386 24.00996 24.07878 24.08118 24.09758 24.10643 24.18956 24.19139 24.19823 25.92726 25.94788 26.00014 26.10564 26.63465 26.69841 49.93357 49.98706 50.02631 215.77344 215.80754 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 Cl Cl O O O 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 H 0.189560 0.280600 0.052958 -0.271671 -0.009577 0.211371 0.180006 0.194120 -0.513510 -0.562054 -0.671942 -0.870887 -0.158911 -0.008643 0.467765 0.911172 -0.362731 -1.155063 -0.244287 -0.267713 -0.529008 0.011730 -0.129050 0.398382 -0.197276 -0.378936 0.189090 0.189957 0.163707 0.152068 0.167786 0.160217 0.157840 0.162627 0.190811 0.205564 0.214321 0.179030 0.153195 0.163904 0.159371 0.172486 0.160334 0.158431 0.162654 0.170203 -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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C 0.189560 0.280600 0.052958 -0.271671 -0.009577 0.211371 0.369096 0.384077 -0.029949 -0.081369 -0.481131 -0.870887 -0.158911 0.411242 0.467765 1.090202 -0.209537 -1.155063 -0.080383 -0.108341 -0.529008 0.184216 0.031284 0.556812 -0.034622 -0.208733 0.00000 -6.01628661e-02 1.44607790e+00 1.36421226e+00 4.23542604e+02 4.89177303e+01 3.87867181e+02 -2.02245793e+01 -1.55034446e+01 3.27635050e+02 -3.7719 -0.0027 -0.0015 -0.0012 3.1933 8.4511 16.9821 23.8682 29.0674 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5590 23.7820 28.8739 37.2135 40.2823 47.0983 67.7948 74.8310 78.5635 84.3617 137.8732 153.3725 173.1883 182.4004 202.1932 222.7137 225.0303 232.4456 249.3356 270.9380 288.0552 316.7845 328.9338 333.6551 355.6021 380.4532 400.2923 406.1678 424.2415 445.6371 451.9907 469.8116 494.3816 504.3424 541.8682 546.7316 582.5491 606.9506 628.3419 638.0332 642.6888 662.1982 700.9669 706.5304 728.5962 734.9719 765.3071 781.6354 800.7345 828.7055 844.3591 847.3286 857.9988 885.3491 891.0018 911.2458 923.5485 925.8152 948.4282 978.3664 982.8980 988.7275 989.3412 990.7766 1008.6902 1012.1159 1013.7936 1015.3008 1027.2569 1042.1824 1053.8927 1075.0623 1098.9513 1102.9408 1110.9403 1131.4663 1164.9261 1168.6556 1177.9731 1179.4977 1184.2743 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Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF8 #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 Permethrin CONF8 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2611.9757132587 46 46 46 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 -0.0546923089 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930961 0.000000 6.577499 7.279630 0.000000 5.221300 6.783664 2.257470 0.000000 7.341101 7.674804 5.071014 5.393811 0.000000 4.444388 5.229236 3.570961 3.183039 7.327010 0.000000 3.179980 4.113805 3.731404 2.980927 6.356620 1.517010 0.000000 4.641439 5.252549 2.328332 2.407113 5.872171 1.530657 1.526697 0.000000 5.213602 5.303003 4.500954 4.617959 8.321175 1.516657 2.626775 2.586642 0.000000 5.002262 6.376847 4.063691 3.158041 8.126925 1.515808 2.589709 2.638780 2.535244 0.000000 2.730179 2.707580 4.759958 4.300186 6.534065 2.615163 1.471585 2.584491 3.057800 3.868540 0.000000 5.357366 6.398582 1.352395 1.214565 5.271856 2.621552 2.592172 1.479084 3.863775 3.054913 3.808785 0.000000 1.750229 1.752804 5.907586 5.142659 6.936408 3.741394 2.492754 3.811515 4.178250 4.772330 1.330989 4.872787 0.000000 7.577546 8.514105 1.446995 2.693169 4.957969 4.846900 4.961935 3.682639 5.865011 5.049260 6.051019 2.391726 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1.390221 6.606664 5.483968 5.225395 7.520626 7.555252 5.427043 4.946959 5.720832 5.256425 4.251451 2.885412 5.021774 2.395109 4.751219 3.586145 0.000000 4.959118 5.496471 4.812335 4.430378 2.428429 5.837411 4.565152 4.615600 6.879535 6.691274 4.550684 4.401391 4.696067 5.222270 4.368479 3.182787 5.175203 2.968859 5.048789 4.065137 1.394900 0.000000 6.661089 6.131949 5.680143 6.168052 2.376461 7.077897 5.972238 5.728736 7.754797 8.216032 5.616499 5.734671 5.876157 6.128525 5.273389 3.883086 6.145868 3.519098 5.911145 4.720672 1.390993 2.426522 0.000000 3.974858 4.179974 5.366685 4.883013 3.686352 5.544411 4.124146 4.543760 6.432712 6.536092 3.715343 4.753756 3.594202 6.069786 5.465327 4.323519 6.405060 4.311283 6.398408 5.453670 2.402574 1.392544 2.791148 0.000000 5.956072 4.982743 6.160764 6.498769 3.655594 6.838235 5.640462 5.672583 7.363336 8.088408 4.962483 6.010152 5.034768 6.868390 6.215068 4.865728 7.213346 4.709443 7.099164 5.959054 2.403540 2.793782 1.395455 2.412783 0.000000 4.604728 3.840322 6.018930 5.929269 4.168122 6.088485 4.741565 5.107391 6.693766 7.281860 3.967963 5.566526 3.812951 6.843512 6.299898 5.050822 7.328415 5.032071 7.311405 6.268666 2.779410 2.421472 2.420606 1.396218 1.394448 0.000000 2.773751 4.474181 4.011742 2.622591 6.284939 2.194575 1.083457 2.201390 3.513150 2.680235 2.174336 2.706132 2.732056 5.022142 5.362093 5.116198 6.406604 5.971904 7.119124 6.933531 5.480350 4.383633 6.168838 4.034217 5.921190 4.917435 0.000000 5.200486 5.219944 2.442989 3.277237 5.760924 2.219414 2.239123 1.082906 2.688047 3.517629 2.759557 2.160932 4.054571 3.878197 4.559802 4.247036 5.928426 5.437696 6.828988 6.632366 5.076777 4.709762 5.346207 4.603467 5.257567 4.891916 3.101615 0.000000 5.066744 5.186638 5.506572 5.328510 9.149889 2.154175 3.074920 3.467226 1.094852 2.817326 3.303143 4.734250 4.161403 6.843279 7.790704 7.698638 9.024736 8.853338 10.030498 9.962628 8.270399 7.516528 8.491588 6.926661 7.974827 7.176116 3.825832 3.677465 0.000000 5.294654 4.817245 4.605751 5.033195 8.003806 2.185662 2.819901 2.713050 1.091194 3.493485 2.802030 4.124358 3.958445 6.038305 6.905053 6.648823 8.242773 7.802784 9.196427 9.012231 7.126523 6.609102 7.178341 6.081936 6.700003 6.130346 3.859964 2.409466 1.770354 0.000000 6.255291 6.370079 4.527286 4.928442 8.820376 2.150517 3.508706 3.083350 1.094349 2.752002 4.097614 4.125290 5.259581 5.810881 6.968110 7.064739 8.199268 8.353869 9.333044 9.412039 8.143204 7.603497 8.394361 7.292090 8.116514 7.562583 4.329605 3.105293 1.769995 1.766019 0.000000 6.083839 7.301899 4.015031 3.519092 8.563907 2.156826 3.468686 3.088134 2.806099 1.095084 4.735175 3.306832 5.749495 4.897293 6.086982 6.547025 7.045341 7.811396 8.242407 8.590440 8.112558 7.376188 8.767730 7.341756 8.738391 8.053747 3.664376 3.813181 3.211183 3.788810 2.575501 0.000000 4.837647 6.615368 3.930312 2.477299 7.680310 2.180165 2.721996 2.825261 3.490812 1.089925 4.130623 2.787283 4.905746 4.698392 5.536922 5.881782 6.404929 6.972903 7.433473 7.692513 7.198826 6.261608 8.016709 6.239389 7.996185 7.160937 2.400158 3.857292 3.800989 4.342782 3.773150 1.771460 0.000000 4.916580 6.363624 5.143918 4.112426 9.014439 2.144481 3.081303 3.518331 2.758403 1.094535 4.128775 4.093297 4.832056 6.137802 7.088069 7.317481 8.063662 8.445409 9.110591 9.289701 8.353546 7.398004 8.974735 7.088574 8.718681 7.801127 3.110740 4.342611 2.594932 3.784082 3.049315 1.769933 1.769188 0.000000 3.697788 2.795047 4.842021 4.875232 6.658655 2.945782 2.200263 2.788399 2.940394 4.386235 1.084174 4.144212 2.056979 6.213046 6.590004 5.931436 7.913563 6.784182 8.569356 8.077927 5.533630 4.895636 5.489320 4.065658 4.765990 3.986277 3.113050 2.536639 3.300248 2.311037 3.909531 5.091578 4.815140 4.697578 0.000000 7.699470 8.951858 2.084026 2.513433 5.727509 4.904520 5.150328 3.995228 6.022575 4.771357 6.403918 2.598164 7.422190 1.091326 2.155780 3.342523 2.709079 4.503737 4.066396 4.809414 6.031494 5.816485 7.010091 6.639014 7.707755 7.543227 5.057890 4.423120 6.921247 6.380785 5.914841 4.541928 4.292691 5.827504 6.696577 0.000000 8.500522 9.214103 2.010917 3.711272 5.467408 5.455541 5.733529 4.325871 6.269169 5.702787 6.755595 3.230295 7.887400 1.091270 2.154129 3.118216 2.947425 4.341346 4.216496 4.796412 5.856651 6.018835 6.582180 6.867933 7.372013 7.501858 5.928208 4.313026 7.299790 6.378165 6.061875 5.388637 5.492679 6.794889 6.773612 1.773541 0.000000 6.425657 6.812607 2.464448 3.379382 2.672787 5.019874 4.410726 3.499488 5.958340 5.838619 4.910320 2.863447 5.747918 2.747051 2.154771 1.081893 3.399689 2.147966 3.866840 3.400928 2.628850 2.882892 3.384727 3.768282 4.170152 4.333372 4.574406 3.342543 6.894284 5.727476 6.307672 6.122013 5.558999 6.816099 4.954536 3.656493 3.293414 0.000000 9.186367 10.514745 4.096077 4.339569 5.245703 7.219754 7.129431 6.113358 8.410537 7.140661 8.235368 4.672862 9.079412 2.703838 2.155687 3.397848 1.084912 3.861565 2.153345 3.403903 6.082762 6.158343 7.203512 7.341324 8.238760 8.302313 6.871024 6.442695 9.314303 8.652669 8.390158 7.021478 6.490037 8.161913 8.558380 2.541556 2.993533 4.297872 0.000000 9.841622 11.127019 5.840294 5.854320 4.511688 8.861045 8.392321 7.604736 10.118033 8.954932 9.261610 6.269646 9.870508 4.659153 3.399175 3.869439 2.150012 3.381260 1.084418 2.146102 5.684945 5.971765 6.846598 7.334213 8.062328 8.278298 8.025165 7.871522 10.994914 10.221498 10.284608 9.048721 8.214496 9.932104 9.618469 4.776372 5.011220 4.951254 2.478002 0.000000 8.999661 9.896281 6.122178 6.174832 2.572359 8.834563 8.017654 7.442028 10.020699 9.278127 8.521277 6.414648 8.934209 5.397568 3.885813 3.400873 3.412337 2.144281 2.168045 1.083548 3.857981 4.421176 4.914439 5.799728 6.183908 6.561261 7.715127 7.548875 10.866932 9.906446 10.395716 9.595692 8.617190 10.209629 8.808677 5.874115 5.860777 4.284466 4.309808 2.495108 0.000000 4.968958 6.051021 4.648001 3.883188 2.672727 5.781414 4.566592 4.617749 6.995488 6.406415 4.844702 4.133926 5.007695 4.869349 3.955684 3.004455 4.594910 2.787002 4.465374 3.643960 2.152049 1.083412 3.403971 2.159490 3.877145 3.407790 4.164613 4.928579 7.619226 6.890927 7.678348 7.082399 5.821161 7.125956 5.359753 5.298769 5.773902 2.992550 5.516070 5.327001 4.050026 0.000000 7.725882 7.054207 6.136404 6.898224 2.578501 7.858542 6.861297 6.455631 8.462565 9.011959 6.532002 6.398793 6.869035 6.466851 5.566652 4.208377 6.358208 3.742431 6.043720 4.833096 2.141500 3.400179 1.083803 3.874755 2.168115 3.410980 7.116562 5.967516 9.257154 7.836201 9.019456 9.479235 8.840843 9.819359 6.298974 7.419881 6.768159 3.804492 7.415300 6.932348 4.943279 4.285945 0.000000 2.987973 3.729988 5.627184 4.745785 4.564961 5.240896 3.740953 4.488726 6.193800 6.109893 3.340437 4.776158 2.961064 6.383789 5.902705 4.926819 6.814573 5.015685 6.885012 6.064518 3.382994 2.142146 3.874607 1.083480 3.396883 2.155278 3.469122 4.749895 6.548623 5.968045 7.122623 7.015554 5.771261 6.536401 3.937440 6.803839 7.270122 4.411232 7.669385 7.784208 6.438001 2.479148 4.958166 0.000000 6.629831 5.195569 6.921771 7.431804 4.521541 7.478864 6.349650 6.374337 7.819754 8.814172 5.513051 6.844427 5.557006 7.687759 7.099653 5.755447 8.125024 5.616921 8.014993 6.859557 3.385101 3.878307 2.147573 3.397982 1.084533 2.154269 6.741934 5.830162 8.403543 7.043511 8.559336 9.440878 8.819618 9.409585 5.145241 8.575733 8.097925 5.011343 9.148004 8.975300 7.047278 4.961652 2.494587 4.296901 0.000000 4.303272 3.005552 6.694238 6.526840 5.251489 6.216745 4.865809 5.455300 6.660554 7.455206 3.815734 6.138095 3.407683 7.646612 7.230170 6.031479 8.305018 6.093802 8.346688 7.333553 3.862881 3.401843 3.402656 2.154283 2.153926 1.083474 5.104322 5.231089 7.003102 6.047814 7.600640 8.283849 7.430087 7.842938 3.782421 8.309410 8.306234 5.250894 9.248321 9.317691 7.629989 4.302752 4.309772 2.484693 2.484906 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5611,-.5194,-2.0894;-4.4748,-1.8672,.3476;1.4458,2.2988,1.1126;.7136,2.2827,-1.0228;3.1811,-2.3679,.1504;-2.0417,2.7591,.4982;-1.9616,1.3609,-.0848;-.8216,1.8812,.7873;-2.9584,3.0383,1.6737;-1.928,3.9219,-.4675;-2.7968,.2568,.4141;.4899,2.1653,.1652;-3.5031,-.5812,-.3412;2.7979,2.5487,.6619;3.4802,1.3097,.1278;2.9749,.0391,.3954;4.655,1.4466,-.618;3.6315,-1.0834,-.1064;5.316,.3134,-1.0881;4.8062,-.9606,-.8425;1.8152,-2.5998,.2654;.916,-2.1307,-.6923;1.3857,-3.3766,1.3363;-.4352,-2.4407,-.5608;.0302,-3.6875,1.4518;-.8836,-3.2182,.5088;-1.7292,1.3358,-1.1427;-.7583,1.499,1.7985;-3.982,3.2033,1.3219;-2.9756,2.2247,2.4006;-2.6312,3.9443,2.193;-1.5076,4.7975,.0383;-1.3019,3.6902,-1.3291;-2.9243,4.1909,-.8321;-2.855,.1058,1.4861;2.7927,3.3414,-.0881;3.3084,2.9147,1.5543;2.0696,-.0814,.9753;5.0464,2.4348,-.8353;6.2264,.4209,-1.6673;5.2968,-1.8506,-1.2182;1.2709,-1.528,-1.5197;2.1103,-3.7272,2.062;-1.1366,-2.0786,-1.303;-.309,-4.2935,2.2849;-1.9363,-3.4558,.6042; 0.2262305 0.1303498 0.0945428 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= 708 RedAO= T EigKep= 1.00D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71358810925 -1958.71358810928 -0.000000000030 -1958.71358811 2 1.952060501798e+03 -9.828859631863e+03 3.306166812883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.33348 0.33575 0.33899 0.34210 0.34734 0.35222 0.35717 0.35998 0.36033 0.36415 0.36808 0.37283 0.37508 0.37938 0.38105 0.38557 0.39398 0.39604 0.39854 0.40259 0.40509 0.41610 0.41632 0.42282 0.44337 0.45183 0.45373 0.45853 0.46617 0.46897 0.47284 0.47911 0.48494 0.48859 0.49292 0.49957 0.50307 0.51603 0.51993 0.52285 0.53008 0.53629 0.53819 0.54260 0.54540 0.55260 0.55582 0.56049 0.56427 0.57306 0.57613 0.57951 0.58279 0.58814 0.59284 0.59381 0.60045 0.60111 0.61016 0.61632 0.61989 0.62579 0.63056 0.63464 0.64083 0.64385 0.64795 0.65458 0.66051 0.66764 0.66998 0.67356 0.67630 0.68033 0.68520 0.68853 0.69208 0.69578 0.69863 0.70191 0.70475 0.71105 0.71397 0.71665 0.72147 0.72325 0.72660 0.73145 0.73912 0.74169 0.74711 0.74977 0.75575 0.75847 0.75904 0.76696 0.77183 0.77868 0.78237 0.78429 0.79177 0.79470 0.80184 0.80521 0.80694 0.81225 0.81527 0.82606 0.83078 0.83764 0.84013 0.84272 0.85110 0.85260 0.85593 0.87348 0.87574 0.88240 0.88817 0.89789 0.90074 0.90595 0.90829 0.92021 0.92738 0.93342 0.93707 0.93864 0.94147 0.95416 0.95669 0.96378 0.96961 0.97510 0.97899 0.98484 0.99153 0.99642 1.00998 1.01336 1.01794 1.03169 1.04082 1.04265 1.05126 1.05146 1.05898 1.06593 1.07088 1.07651 1.07892 1.08903 1.09407 1.10316 1.10994 1.11865 1.13154 1.13403 1.14574 1.14971 1.15520 1.16086 1.18094 1.18999 1.19387 1.20422 1.22213 1.22890 1.23378 1.24948 1.27450 1.28470 1.29846 1.30724 1.31813 1.32413 1.33559 1.34840 1.35196 1.36029 1.37058 1.37728 1.40557 1.41449 1.42036 1.42915 1.43895 1.44741 1.45973 1.46865 1.48004 1.48252 1.49077 1.49982 1.50893 1.51866 1.52348 1.52617 1.53237 1.53744 1.55144 1.55469 1.56646 1.57304 1.57364 1.58229 1.58957 1.59626 1.59776 1.60125 1.61045 1.61631 1.62978 1.64260 1.64570 1.65181 1.66248 1.66277 1.66668 1.67134 1.67586 1.68674 1.68980 1.69593 1.70646 1.71132 1.71608 1.72594 1.73711 1.74366 1.74538 1.76047 1.76383 1.76588 1.76929 1.77278 1.79596 1.80014 1.80981 1.81450 1.82028 1.83581 1.84380 1.84769 1.85789 1.86910 1.87354 1.88387 1.89705 1.90991 1.91327 1.91477 1.92461 1.93287 1.93740 1.93827 1.94285 1.95885 1.96170 1.97569 1.97730 1.98288 1.98886 1.99152 2.00772 2.01306 2.01811 2.02604 2.02853 2.03299 2.03878 2.04286 2.05554 2.07212 2.08192 2.09234 2.09982 2.10820 2.11467 2.13058 2.13714 2.15651 2.15817 2.17720 2.19879 2.20357 2.23533 2.23990 2.24466 2.25250 2.27478 2.27690 2.28598 2.29880 2.31744 2.33202 2.34185 2.34642 2.34827 2.36063 2.36753 2.38877 2.40170 2.41329 2.41614 2.42371 2.43974 2.45268 2.47083 2.48000 2.49019 2.49861 2.50853 2.51757 2.52713 2.52806 2.54206 2.54818 2.55591 2.56570 2.58013 2.61824 2.62130 2.63027 2.63340 2.64270 2.65902 2.66283 2.66667 2.66984 2.67795 2.68093 2.71097 2.71835 2.72232 2.72904 2.73346 2.73573 2.75036 2.75575 2.76159 2.76882 2.77425 2.77978 2.78662 2.79282 2.80254 2.80463 2.81437 2.81810 2.82498 2.84005 2.84635 2.85673 2.85890 2.87434 2.88195 2.88990 2.89265 2.89755 2.90993 2.92361 2.93398 2.93926 2.95261 2.95577 2.97158 2.97723 2.99295 3.00516 3.02332 3.03344 3.05696 3.06843 3.07588 3.09319 3.10778 3.11512 3.11960 3.12177 3.15527 3.16478 3.17361 3.18099 3.18929 3.19556 3.22768 3.24083 3.25660 3.27946 3.28259 3.30996 3.35544 3.37456 3.38078 3.38582 3.40324 3.41371 3.45794 3.47227 3.53115 3.54881 3.56195 3.57769 3.61187 3.62238 3.65161 3.65366 3.67225 3.69024 3.71088 3.73147 3.78751 3.80508 3.82938 3.83979 3.85139 3.85806 3.95264 3.99786 4.00969 4.04142 4.04345 4.10805 4.13864 4.15131 4.15996 4.18324 4.18697 4.23188 4.24867 4.31524 4.32254 4.53745 4.55439 4.84598 4.85614 5.10392 5.14063 5.15830 5.29661 5.42223 5.44478 5.66851 5.88117 5.89768 9.77697 9.80937 23.53818 23.59884 23.62882 23.79928 23.84590 23.87503 23.88840 23.95078 23.96531 23.96709 23.97302 23.98453 23.99386 24.00996 24.07878 24.08118 24.09758 24.10643 24.18956 24.19139 24.19823 25.92726 25.94788 26.00014 26.10564 26.63465 26.69841 49.93357 49.98706 50.02631 215.77344 215.80754 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 Cl Cl O O O 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 H 0.189560 0.280600 0.052958 -0.271671 -0.009577 0.211371 0.180006 0.194120 -0.513510 -0.562054 -0.671942 -0.870887 -0.158911 -0.008643 0.467765 0.911172 -0.362731 -1.155063 -0.244287 -0.267713 -0.529008 0.011730 -0.129050 0.398382 -0.197276 -0.378936 0.189090 0.189957 0.163707 0.152068 0.167786 0.160217 0.157840 0.162627 0.190811 0.205564 0.214321 0.179030 0.153195 0.163904 0.159371 0.172486 0.160334 0.158431 0.162654 0.170203 -0.00000 -0.1529 3.6756 3.4675 5.0554 -163.7143 -161.5567 -165.2280 2.2907 -7.7879 1.5348 -0.2146 1.9430 -1.7283 2.2907 -7.7879 1.5348 71.0147 62.0269 6.0619 -11.3848 66.5532 -14.3922 -10.7086 -13.6639 36.2945 5.2215 -8908.4271 -5047.4598 -1143.4212 121.1998 -266.2005 127.5904 -65.2314 41.2489 -9.5173 -2226.1403 -1663.4212 -1007.2042 8.1031 2.7951 -10.3810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Wavefunction PermethrinCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7135881 RMSD=5.029e-10 Dipole=-0.2676832,-1.6436962,1.0874026 Quadrupole=0.8276404,1.3988522,-2.2264926,0.8567699,5.5820412,-1.9790958 PG=C01[X(C21H20Cl2O3)] 0 3.6551397157 -0.0476871117 -2.0767476282 0 4.8876052665 0.5892899864 0.5050775028 0 -1.8397656866 -2.1705788534 0.8494841987 0 -1.1478894848 -1.9367434481 -1.2865868649 0 -2.4358588802 2.8650862578 0.8054836139 0 1.4337542164 -3.3017119264 -0.02020916 0 1.6793207842 -1.8407219518 -0.3465925061 0 0.4584066311 -2.233988966 0.4813647039 0 2.2715741013 -3.9925886675 1.0385611357 0 1.0383930075 -4.2124313585 -1.1656151854 0 2.7568322808 -1.0675217125 0.2911324783 0 -0.8898391741 -2.0911687974 -0.1098411058 0 3.6325735219 -0.2919748951 -0.3437971744 0 -3.2175292134 -2.0168272781 0.4348470187 0 -3.5941158888 -0.5783688167 0.1609883946 0 -2.8005426376 0.4717957524 0.6176566961 0 -4.7761794382 -0.303928869 -0.5337620164 0 -3.1793023823 1.7870968488 0.3539778376 0 -5.1563508524 1.0168196188 -0.7641776297 0 -4.3577808925 2.0732043052 -0.3287589362 0 -1.0526096436 2.7517699445 0.8860773697 0 -0.2999529636 2.2698675265 -0.184915286 0 -0.440225707 3.2016914278 2.0511607304 0 1.0876189532 2.2316253752 -0.0737324572 0 0.9515153898 3.1662237206 2.1465202302 0 1.7183953782 2.6780894599 1.0891151604 0 1.4478056125 -1.5715655832 -1.3702305574 0 0.4981762757 -2.0371658445 1.545491216 0 3.2234413208 -4.322010803 0.6094564843 0 2.4881528804 -3.3502835728 1.8936879668 0 1.7455499926 -4.8776574267 1.4094421278 0 0.4289410489 -5.0445871237 -0.7977919737 0 0.4752000073 -3.690751676 -1.9393082462 0 1.9391382629 -4.6327696493 -1.6238519626 0 2.8607281034 -1.1307748185 1.3684617934 0 -3.4077241194 -2.6401125819 -0.440557737 0 -3.7901610146 -2.4109918013 1.2760354042 0 -1.8860314104 0.2736993765 1.1607208175 0 -5.3920494772 -1.1193915989 -0.8981226584 0 -6.0727472362 1.228463957 -1.3039806547 0 -4.6287322716 3.1051833425 -0.5176537113 0 -0.7960761965 1.9251792259 -1.0842665929 0 -1.05369809 3.572099796 2.8642283009 0 1.6755942967 1.8585006209 -0.9037882228 0 1.4331266032 3.5166108223 3.0528816504 0 2.7985021023 2.645825039 1.1681429677 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6551,-.0477,-2.0767;4.8876,.5893,.5051;-1.8398,-2.1706,.8495;-1.1479,-1.9367,-1.2866;-2.4359,2.8651,.8055;1.4338,-3.3017,-.0202;1.6793,-1.8407,-.3466;.4584,-2.234,.4814;2.2716,-3.9926,1.0386;1.0384,-4.2124,-1.1656;2.7568,-1.0675,.2911;-.8898,-2.0912,-.1098;3.6326,-.292,-.3438;-3.2175,-2.0168,.4348;-3.5941,-.5784,.161;-2.8005,.4718,.6177;-4.7762,-.3039,-.5338;-3.1793,1.7871,.354;-5.1564,1.0168,-.7642;-4.3578,2.0732,-.3288;-1.0526,2.7518,.8861;-.3,2.2699,-.1849;-.4402,3.2017,2.0512;1.0876,2.2316,-.0737;.9515,3.1662,2.1465;1.7184,2.6781,1.0891;1.4478,-1.5716,-1.3702;.4982,-2.0372,1.5455;3.2234,-4.322,.6095;2.4882,-3.3503,1.8937;1.7455,-4.8777,1.4094;.4289,-5.0446,-.7978;.4752,-3.6908,-1.9393;1.9391,-4.6328,-1.6239;2.8607,-1.1308,1.3685;-3.4077,-2.6401,-.4406;-3.7902,-2.411,1.276;-1.886,.2737,1.1607;-5.392,-1.1194,-.8981;-6.0727,1.2285,-1.304;-4.6287,3.1052,-.5177;-.7961,1.9252,-1.0843;-1.0537,3.5721,2.8642;1.6756,1.8585,-.9038;1.4331,3.5166,3.0529;2.7985,2.6458,1.1681; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF8 #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 Permethrin CONF8 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2611.9757132587 46 46 46 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 -0.0546923089 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930961 0.000000 6.577499 7.279630 0.000000 5.221300 6.783664 2.257470 0.000000 7.341101 7.674804 5.071014 5.393811 0.000000 4.444388 5.229236 3.570961 3.183039 7.327010 0.000000 3.179980 4.113805 3.731404 2.980927 6.356620 1.517010 0.000000 4.641439 5.252549 2.328332 2.407113 5.872171 1.530657 1.526697 0.000000 5.213602 5.303003 4.500954 4.617959 8.321175 1.516657 2.626775 2.586642 0.000000 5.002262 6.376847 4.063691 3.158041 8.126925 1.515808 2.589709 2.638780 2.535244 0.000000 2.730179 2.707580 4.759958 4.300186 6.534065 2.615163 1.471585 2.584491 3.057800 3.868540 0.000000 5.357366 6.398582 1.352395 1.214565 5.271856 2.621552 2.592172 1.479084 3.863775 3.054913 3.808785 0.000000 1.750229 1.752804 5.907586 5.142659 6.936408 3.741394 2.492754 3.811515 4.178250 4.772330 1.330989 4.872787 0.000000 7.577546 8.514105 1.446995 2.693169 4.957969 4.846900 4.961935 3.682639 5.865011 5.049260 6.051019 2.391726 7.106709 0.000000 7.605313 8.568630 2.467165 3.150346 3.689758 5.720918 5.446128 4.389380 6.843490 6.035431 6.371087 3.110470 7.249957 1.511945 0.000000 7.014664 7.689870 2.821166 3.486899 2.428191 5.707495 5.132903 4.237994 6.770100 6.313436 5.775858 3.278541 6.549254 2.529929 1.393252 0.000000 8.575174 9.760418 3.744366 4.049360 4.160930 6.914746 6.638543 5.670671 8.108591 7.034549 7.616416 4.298555 8.410907 2.510302 1.398310 2.414675 0.000000 7.482276 8.156750 4.207503 4.548085 1.385145 6.878683 6.103940 5.423863 7.974050 7.489490 6.587146 4.527440 7.156192 3.804976 2.409303 1.393916 2.776776 0.000000 8.972089 10.132860 4.874746 5.006417 3.644311 7.914082 7.420669 6.606409 9.138824 8.116715 8.250856 5.318916 8.895777 3.794694 2.416844 2.785022 1.393556 2.398399 0.000000 8.471159 9.400769 5.073298 5.224990 2.367988 7.907389 7.194841 6.511826 9.089101 8.326358 7.801676 5.423702 8.333070 4.314119 2.802477 2.425944 2.422364 1.391689 1.394006 0.000000 6.227214 6.333059 4.985025 5.168337 1.390221 6.606664 5.483968 5.225395 7.520626 7.555252 5.427043 4.946959 5.720832 5.256425 4.251451 2.885412 5.021774 2.395109 4.751219 3.586145 0.000000 4.959118 5.496471 4.812335 4.430378 2.428429 5.837411 4.565152 4.615600 6.879535 6.691274 4.550684 4.401391 4.696067 5.222270 4.368479 3.182787 5.175203 2.968859 5.048789 4.065137 1.394900 0.000000 6.661089 6.131949 5.680143 6.168052 2.376461 7.077897 5.972238 5.728736 7.754797 8.216032 5.616499 5.734671 5.876157 6.128525 5.273389 3.883086 6.145868 3.519098 5.911145 4.720672 1.390993 2.426522 0.000000 3.974858 4.179974 5.366685 4.883013 3.686352 5.544411 4.124146 4.543760 6.432712 6.536092 3.715343 4.753756 3.594202 6.069786 5.465327 4.323519 6.405060 4.311283 6.398408 5.453670 2.402574 1.392544 2.791148 0.000000 5.956072 4.982743 6.160764 6.498769 3.655594 6.838235 5.640462 5.672583 7.363336 8.088408 4.962483 6.010152 5.034768 6.868390 6.215068 4.865728 7.213346 4.709443 7.099164 5.959054 2.403540 2.793782 1.395455 2.412783 0.000000 4.604728 3.840322 6.018930 5.929269 4.168122 6.088485 4.741565 5.107391 6.693766 7.281860 3.967963 5.566526 3.812951 6.843512 6.299898 5.050822 7.328415 5.032071 7.311405 6.268666 2.779410 2.421472 2.420606 1.396218 1.394448 0.000000 2.773751 4.474181 4.011742 2.622591 6.284939 2.194575 1.083457 2.201390 3.513150 2.680235 2.174336 2.706132 2.732056 5.022142 5.362093 5.116198 6.406604 5.971904 7.119124 6.933531 5.480350 4.383633 6.168838 4.034217 5.921190 4.917435 0.000000 5.200486 5.219944 2.442989 3.277237 5.760924 2.219414 2.239123 1.082906 2.688047 3.517629 2.759557 2.160932 4.054571 3.878197 4.559802 4.247036 5.928426 5.437696 6.828988 6.632366 5.076777 4.709762 5.346207 4.603467 5.257567 4.891916 3.101615 0.000000 5.066744 5.186638 5.506572 5.328510 9.149889 2.154175 3.074920 3.467226 1.094852 2.817326 3.303143 4.734250 4.161403 6.843279 7.790704 7.698638 9.024736 8.853338 10.030498 9.962628 8.270399 7.516528 8.491588 6.926661 7.974827 7.176116 3.825832 3.677465 0.000000 5.294654 4.817245 4.605751 5.033195 8.003806 2.185662 2.819901 2.713050 1.091194 3.493485 2.802030 4.124358 3.958445 6.038305 6.905053 6.648823 8.242773 7.802784 9.196427 9.012231 7.126523 6.609102 7.178341 6.081936 6.700003 6.130346 3.859964 2.409466 1.770354 0.000000 6.255291 6.370079 4.527286 4.928442 8.820376 2.150517 3.508706 3.083350 1.094349 2.752002 4.097614 4.125290 5.259581 5.810881 6.968110 7.064739 8.199268 8.353869 9.333044 9.412039 8.143204 7.603497 8.394361 7.292090 8.116514 7.562583 4.329605 3.105293 1.769995 1.766019 0.000000 6.083839 7.301899 4.015031 3.519092 8.563907 2.156826 3.468686 3.088134 2.806099 1.095084 4.735175 3.306832 5.749495 4.897293 6.086982 6.547025 7.045341 7.811396 8.242407 8.590440 8.112558 7.376188 8.767730 7.341756 8.738391 8.053747 3.664376 3.813181 3.211183 3.788810 2.575501 0.000000 4.837647 6.615368 3.930312 2.477299 7.680310 2.180165 2.721996 2.825261 3.490812 1.089925 4.130623 2.787283 4.905746 4.698392 5.536922 5.881782 6.404929 6.972903 7.433473 7.692513 7.198826 6.261608 8.016709 6.239389 7.996185 7.160937 2.400158 3.857292 3.800989 4.342782 3.773150 1.771460 0.000000 4.916580 6.363624 5.143918 4.112426 9.014439 2.144481 3.081303 3.518331 2.758403 1.094535 4.128775 4.093297 4.832056 6.137802 7.088069 7.317481 8.063662 8.445409 9.110591 9.289701 8.353546 7.398004 8.974735 7.088574 8.718681 7.801127 3.110740 4.342611 2.594932 3.784082 3.049315 1.769933 1.769188 0.000000 3.697788 2.795047 4.842021 4.875232 6.658655 2.945782 2.200263 2.788399 2.940394 4.386235 1.084174 4.144212 2.056979 6.213046 6.590004 5.931436 7.913563 6.784182 8.569356 8.077927 5.533630 4.895636 5.489320 4.065658 4.765990 3.986277 3.113050 2.536639 3.300248 2.311037 3.909531 5.091578 4.815140 4.697578 0.000000 7.699470 8.951858 2.084026 2.513433 5.727509 4.904520 5.150328 3.995228 6.022575 4.771357 6.403918 2.598164 7.422190 1.091326 2.155780 3.342523 2.709079 4.503737 4.066396 4.809414 6.031494 5.816485 7.010091 6.639014 7.707755 7.543227 5.057890 4.423120 6.921247 6.380785 5.914841 4.541928 4.292691 5.827504 6.696577 0.000000 8.500522 9.214103 2.010917 3.711272 5.467408 5.455541 5.733529 4.325871 6.269169 5.702787 6.755595 3.230295 7.887400 1.091270 2.154129 3.118216 2.947425 4.341346 4.216496 4.796412 5.856651 6.018835 6.582180 6.867933 7.372013 7.501858 5.928208 4.313026 7.299790 6.378165 6.061875 5.388637 5.492679 6.794889 6.773612 1.773541 0.000000 6.425657 6.812607 2.464448 3.379382 2.672787 5.019874 4.410726 3.499488 5.958340 5.838619 4.910320 2.863447 5.747918 2.747051 2.154771 1.081893 3.399689 2.147966 3.866840 3.400928 2.628850 2.882892 3.384727 3.768282 4.170152 4.333372 4.574406 3.342543 6.894284 5.727476 6.307672 6.122013 5.558999 6.816099 4.954536 3.656493 3.293414 0.000000 9.186367 10.514745 4.096077 4.339569 5.245703 7.219754 7.129431 6.113358 8.410537 7.140661 8.235368 4.672862 9.079412 2.703838 2.155687 3.397848 1.084912 3.861565 2.153345 3.403903 6.082762 6.158343 7.203512 7.341324 8.238760 8.302313 6.871024 6.442695 9.314303 8.652669 8.390158 7.021478 6.490037 8.161913 8.558380 2.541556 2.993533 4.297872 0.000000 9.841622 11.127019 5.840294 5.854320 4.511688 8.861045 8.392321 7.604736 10.118033 8.954932 9.261610 6.269646 9.870508 4.659153 3.399175 3.869439 2.150012 3.381260 1.084418 2.146102 5.684945 5.971765 6.846598 7.334213 8.062328 8.278298 8.025165 7.871522 10.994914 10.221498 10.284608 9.048721 8.214496 9.932104 9.618469 4.776372 5.011220 4.951254 2.478002 0.000000 8.999661 9.896281 6.122178 6.174832 2.572359 8.834563 8.017654 7.442028 10.020699 9.278127 8.521277 6.414648 8.934209 5.397568 3.885813 3.400873 3.412337 2.144281 2.168045 1.083548 3.857981 4.421176 4.914439 5.799728 6.183908 6.561261 7.715127 7.548875 10.866932 9.906446 10.395716 9.595692 8.617190 10.209629 8.808677 5.874115 5.860777 4.284466 4.309808 2.495108 0.000000 4.968958 6.051021 4.648001 3.883188 2.672727 5.781414 4.566592 4.617749 6.995488 6.406415 4.844702 4.133926 5.007695 4.869349 3.955684 3.004455 4.594910 2.787002 4.465374 3.643960 2.152049 1.083412 3.403971 2.159490 3.877145 3.407790 4.164613 4.928579 7.619226 6.890927 7.678348 7.082399 5.821161 7.125956 5.359753 5.298769 5.773902 2.992550 5.516070 5.327001 4.050026 0.000000 7.725882 7.054207 6.136404 6.898224 2.578501 7.858542 6.861297 6.455631 8.462565 9.011959 6.532002 6.398793 6.869035 6.466851 5.566652 4.208377 6.358208 3.742431 6.043720 4.833096 2.141500 3.400179 1.083803 3.874755 2.168115 3.410980 7.116562 5.967516 9.257154 7.836201 9.019456 9.479235 8.840843 9.819359 6.298974 7.419881 6.768159 3.804492 7.415300 6.932348 4.943279 4.285945 0.000000 2.987973 3.729988 5.627184 4.745785 4.564961 5.240896 3.740953 4.488726 6.193800 6.109893 3.340437 4.776158 2.961064 6.383789 5.902705 4.926819 6.814573 5.015685 6.885012 6.064518 3.382994 2.142146 3.874607 1.083480 3.396883 2.155278 3.469122 4.749895 6.548623 5.968045 7.122623 7.015554 5.771261 6.536401 3.937440 6.803839 7.270122 4.411232 7.669385 7.784208 6.438001 2.479148 4.958166 0.000000 6.629831 5.195569 6.921771 7.431804 4.521541 7.478864 6.349650 6.374337 7.819754 8.814172 5.513051 6.844427 5.557006 7.687759 7.099653 5.755447 8.125024 5.616921 8.014993 6.859557 3.385101 3.878307 2.147573 3.397982 1.084533 2.154269 6.741934 5.830162 8.403543 7.043511 8.559336 9.440878 8.819618 9.409585 5.145241 8.575733 8.097925 5.011343 9.148004 8.975300 7.047278 4.961652 2.494587 4.296901 0.000000 4.303272 3.005552 6.694238 6.526840 5.251489 6.216745 4.865809 5.455300 6.660554 7.455206 3.815734 6.138095 3.407683 7.646612 7.230170 6.031479 8.305018 6.093802 8.346688 7.333553 3.862881 3.401843 3.402656 2.154283 2.153926 1.083474 5.104322 5.231089 7.003102 6.047814 7.600640 8.283849 7.430087 7.842938 3.782421 8.309410 8.306234 5.250894 9.248321 9.317691 7.629989 4.302752 4.309772 2.484693 2.484906 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5611,-.5194,-2.0894;-4.4748,-1.8672,.3476;1.4458,2.2988,1.1126;.7136,2.2827,-1.0228;3.1811,-2.3679,.1504;-2.0417,2.7591,.4982;-1.9616,1.3609,-.0848;-.8216,1.8812,.7873;-2.9584,3.0383,1.6737;-1.928,3.9219,-.4675;-2.7968,.2568,.4141;.4899,2.1653,.1652;-3.5031,-.5812,-.3412;2.7979,2.5487,.6619;3.4802,1.3097,.1278;2.9749,.0391,.3954;4.655,1.4466,-.618;3.6315,-1.0834,-.1064;5.316,.3134,-1.0881;4.8062,-.9606,-.8425;1.8152,-2.5998,.2654;.916,-2.1307,-.6923;1.3857,-3.3766,1.3363;-.4352,-2.4407,-.5608;.0302,-3.6875,1.4518;-.8836,-3.2182,.5088;-1.7292,1.3358,-1.1427;-.7583,1.499,1.7985;-3.982,3.2033,1.3219;-2.9756,2.2247,2.4006;-2.6312,3.9443,2.193;-1.5076,4.7975,.0383;-1.3019,3.6902,-1.3291;-2.9243,4.1909,-.8321;-2.855,.1058,1.4861;2.7927,3.3414,-.0881;3.3084,2.9147,1.5543;2.0696,-.0814,.9753;5.0464,2.4348,-.8353;6.2264,.4209,-1.6673;5.2968,-1.8506,-1.2182;1.2709,-1.528,-1.5197;2.1103,-3.7272,2.062;-1.1366,-2.0786,-1.303;-.309,-4.2935,2.2849;-1.9363,-3.4558,.6042; 0.2262305 0.1303498 0.0945428 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= 708 RedAO= T EigKep= 1.00D-06 NBF= 708 NBsUse= 708 1.00D-06 EigRej= -1.00D+00 NBFU= 708 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71358810926 -1958.71358810901 0.000000000246 -1958.71358811 2 1.952060501798e+03 -9.828859631863e+03 3.306166812883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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 4.7064 263.44 0.0263 0.000 99 105 0.10885 100 105 0.13275 102 103 0.55580 102 104 -0.37486 -1958.54063276 2 Singlet-A 4.9524 250.35 0.0813 0.000 102 103 0.35933 102 104 0.52033 102 105 0.27159 3 Singlet-A 5.0325 246.37 0.1472 0.000 102 103 -0.18522 102 104 -0.21364 102 105 0.62912 4 Singlet-A 5.1057 242.83 0.0276 0.000 98 105 -0.20903 100 103 0.12694 100 105 0.12141 100 109 -0.12202 101 103 0.13730 102 107 0.54008 102 108 -0.16101 5 Singlet-A 5.1532 240.60 0.0085 0.000 101 103 0.22322 101 106 0.60745 102 106 -0.18805 6 Singlet-A 5.3001 233.93 0.0143 0.000 101 103 0.16160 101 106 0.11564 102 106 0.65012 102 108 0.12484 7 Singlet-A 5.3438 232.01 0.1163 0.000 100 103 0.10742 101 103 0.56748 101 106 -0.23372 101 108 0.14773 102 107 -0.19063 8 Singlet-A 5.4193 228.78 0.0670 0.000 99 103 0.12517 99 104 -0.10304 100 103 -0.16972 100 104 0.12804 101 103 0.10154 101 104 0.40989 101 107 0.11747 101 108 0.10612 102 106 -0.11515 102 107 0.26377 102 108 0.25855 102 109 -0.18131 9 Singlet-A 5.4696 226.68 0.0272 0.000 101 103 0.12037 101 104 -0.40464 101 107 -0.11013 102 108 0.49854 10 Singlet-A 5.4828 226.13 0.0039 0.000 99 103 -0.10930 100 103 0.42494 101 103 -0.12263 101 104 0.28329 102 108 0.22104 102 109 0.34709 PT49834.300S 2023-05-12T20:30:37.000 -101.57367 -101.57221 -19.17717 -19.16845 -19.12189 -10.31392 -10.28777 -10.24260 -10.24005 -10.23492 -10.20818 -10.20196 -10.19909 -10.19655 -10.19391 -10.18073 -10.17960 -10.17904 -10.17766 -10.17715 -10.17692 -10.17513 -10.17396 -10.17353 -10.16231 -10.15899 -9.48818 -9.48669 -7.25294 -7.25154 -7.24290 -7.24258 -7.24130 -7.24112 -1.11749 -1.08526 -1.03183 -0.92407 -0.89327 -0.87199 -0.85821 -0.84407 -0.79149 -0.77411 -0.76508 -0.75504 -0.74594 -0.73507 -0.71556 -0.69411 -0.65666 -0.64011 -0.61964 -0.60995 -0.58921 -0.58344 -0.56186 -0.55524 -0.54970 -0.51982 -0.51236 -0.50002 -0.49256 -0.48793 -0.48053 -0.47948 -0.47575 -0.47071 -0.45205 -0.44840 -0.44179 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0.23787 0.24081 0.24328 0.24488 0.24653 0.24885 0.24992 0.25155 0.25535 0.25638 0.25882 0.26247 0.26661 0.26703 0.26728 0.27207 0.27374 0.27724 0.27790 0.28005 0.28056 0.28423 0.28648 0.28904 0.29540 0.29579 0.30022 0.30188 0.30442 0.30806 0.30899 0.31158 0.31378 0.31958 0.32490 0.32554 0.33153 0.33348 0.33575 0.33899 0.34210 0.34734 0.35222 0.35717 0.35998 0.36033 0.36415 0.36808 0.37283 0.37508 0.37938 0.38105 0.38557 0.39398 0.39604 0.39854 0.40259 0.40509 0.41610 0.41632 0.42282 0.44337 0.45183 0.45373 0.45853 0.46617 0.46897 0.47284 0.47911 0.48494 0.48859 0.49292 0.49957 0.50307 0.51603 0.51993 0.52285 0.53008 0.53629 0.53819 0.54260 0.54540 0.55260 0.55582 0.56049 0.56427 0.57306 0.57613 0.57951 0.58279 0.58814 0.59284 0.59381 0.60045 0.60111 0.61016 0.61632 0.61989 0.62579 0.63056 0.63464 0.64083 0.64385 0.64795 0.65458 0.66051 0.66764 0.66998 0.67356 0.67630 0.68033 0.68520 0.68853 0.69208 0.69578 0.69863 0.70191 0.70475 0.71105 0.71397 0.71665 0.72147 0.72325 0.72660 0.73145 0.73912 0.74169 0.74711 0.74977 0.75575 0.75847 0.75904 0.76696 0.77183 0.77868 0.78237 0.78429 0.79177 0.79470 0.80184 0.80521 0.80694 0.81225 0.81527 0.82606 0.83078 0.83764 0.84013 0.84272 0.85110 0.85260 0.85593 0.87348 0.87574 0.88240 0.88817 0.89789 0.90074 0.90595 0.90829 0.92021 0.92738 0.93342 0.93707 0.93864 0.94147 0.95416 0.95669 0.96378 0.96961 0.97510 0.97899 0.98484 0.99153 0.99642 1.00998 1.01336 1.01794 1.03169 1.04082 1.04265 1.05126 1.05146 1.05898 1.06593 1.07088 1.07651 1.07892 1.08903 1.09407 1.10316 1.10994 1.11865 1.13154 1.13403 1.14574 1.14971 1.15520 1.16086 1.18094 1.18999 1.19387 1.20422 1.22213 1.22890 1.23378 1.24948 1.27450 1.28470 1.29846 1.30724 1.31813 1.32413 1.33559 1.34840 1.35196 1.36029 1.37058 1.37728 1.40557 1.41449 1.42036 1.42915 1.43895 1.44741 1.45973 1.46865 1.48004 1.48252 1.49077 1.49982 1.50893 1.51866 1.52348 1.52617 1.53237 1.53744 1.55144 1.55469 1.56646 1.57304 1.57364 1.58229 1.58957 1.59626 1.59776 1.60125 1.61045 1.61631 1.62978 1.64260 1.64570 1.65181 1.66248 1.66277 1.66668 1.67134 1.67586 1.68674 1.68980 1.69593 1.70646 1.71132 1.71608 1.72594 1.73711 1.74366 1.74538 1.76047 1.76383 1.76588 1.76929 1.77278 1.79596 1.80014 1.80981 1.81450 1.82028 1.83581 1.84380 1.84769 1.85789 1.86910 1.87354 1.88387 1.89705 1.90991 1.91327 1.91477 1.92461 1.93287 1.93740 1.93827 1.94285 1.95885 1.96170 1.97569 1.97730 1.98288 1.98886 1.99152 2.00772 2.01306 2.01811 2.02604 2.02853 2.03299 2.03878 2.04286 2.05554 2.07212 2.08192 2.09234 2.09982 2.10820 2.11467 2.13058 2.13714 2.15651 2.15817 2.17720 2.19879 2.20357 2.23533 2.23990 2.24466 2.25250 2.27478 2.27690 2.28598 2.29880 2.31744 2.33202 2.34185 2.34642 2.34827 2.36063 2.36753 2.38877 2.40170 2.41329 2.41614 2.42371 2.43974 2.45268 2.47083 2.48000 2.49019 2.49861 2.50853 2.51757 2.52713 2.52806 2.54206 2.54818 2.55591 2.56570 2.58013 2.61824 2.62130 2.63027 2.63340 2.64270 2.65902 2.66283 2.66667 2.66984 2.67795 2.68093 2.71097 2.71835 2.72232 2.72904 2.73346 2.73573 2.75036 2.75575 2.76159 2.76882 2.77425 2.77978 2.78662 2.79282 2.80254 2.80463 2.81437 2.81810 2.82498 2.84005 2.84635 2.85673 2.85890 2.87434 2.88195 2.88990 2.89265 2.89755 2.90993 2.92361 2.93398 2.93926 2.95261 2.95577 2.97158 2.97723 2.99295 3.00516 3.02332 3.03344 3.05696 3.06843 3.07588 3.09319 3.10778 3.11512 3.11960 3.12177 3.15527 3.16478 3.17361 3.18099 3.18929 3.19556 3.22768 3.24083 3.25660 3.27946 3.28259 3.30996 3.35544 3.37456 3.38078 3.38582 3.40324 3.41371 3.45794 3.47227 3.53115 3.54881 3.56195 3.57769 3.61187 3.62238 3.65161 3.65366 3.67225 3.69024 3.71088 3.73147 3.78751 3.80508 3.82938 3.83979 3.85139 3.85806 3.95264 3.99786 4.00969 4.04142 4.04345 4.10805 4.13864 4.15131 4.15996 4.18324 4.18697 4.23188 4.24867 4.31524 4.32254 4.53745 4.55439 4.84598 4.85614 5.10392 5.14063 5.15830 5.29661 5.42223 5.44478 5.66851 5.88117 5.89768 9.77697 9.80937 23.53818 23.59884 23.62882 23.79928 23.84590 23.87503 23.88840 23.95078 23.96531 23.96709 23.97302 23.98453 23.99386 24.00996 24.07878 24.08118 24.09758 24.10643 24.18956 24.19139 24.19823 25.92726 25.94788 26.00014 26.10564 26.63465 26.69841 49.93357 49.98706 50.02631 215.77344 215.80754 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 Cl Cl O O O 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 H 0.189560 0.280600 0.052958 -0.271671 -0.009577 0.211371 0.180006 0.194120 -0.513510 -0.562054 -0.671942 -0.870887 -0.158911 -0.008643 0.467764 0.911172 -0.362731 -1.155063 -0.244287 -0.267713 -0.529008 0.011730 -0.129050 0.398382 -0.197276 -0.378936 0.189090 0.189957 0.163707 0.152068 0.167786 0.160217 0.157840 0.162627 0.190811 0.205564 0.214321 0.179030 0.153195 0.163904 0.159371 0.172486 0.160334 0.158431 0.162654 0.170203 -0.00000 -0.1529 3.6756 3.4675 5.0554 -163.7143 -161.5567 -165.2280 2.2907 -7.7879 1.5348 -0.2146 1.9430 -1.7283 2.2907 -7.7879 1.5348 71.0147 62.0269 6.0619 -11.3848 66.5532 -14.3922 -10.7086 -13.6639 36.2945 5.2215 -8908.4271 -5047.4598 -1143.4212 121.1998 -266.2005 127.5904 -65.2314 41.2489 -9.5173 -2226.1403 -1663.4212 -1007.2042 8.1031 2.7951 -10.3810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Permethrin CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7135881 RMSD=5.302e-10 PG=C01 [X(C21H20Cl2O3)] 0 3.6551397157 -0.0476871117 -2.0767476282 0 4.8876052665 0.5892899864 0.5050775028 0 -1.8397656866 -2.1705788534 0.8494841987 0 -1.1478894848 -1.9367434481 -1.2865868649 0 -2.4358588802 2.8650862578 0.8054836139 0 1.4337542164 -3.3017119264 -0.02020916 0 1.6793207842 -1.8407219518 -0.3465925061 0 0.4584066311 -2.233988966 0.4813647039 0 2.2715741013 -3.9925886675 1.0385611357 0 1.0383930075 -4.2124313585 -1.1656151854 0 2.7568322808 -1.0675217125 0.2911324783 0 -0.8898391741 -2.0911687974 -0.1098411058 0 3.6325735219 -0.2919748951 -0.3437971744 0 -3.2175292134 -2.0168272781 0.4348470187 0 -3.5941158888 -0.5783688167 0.1609883946 0 -2.8005426376 0.4717957524 0.6176566961 0 -4.7761794382 -0.303928869 -0.5337620164 0 -3.1793023823 1.7870968488 0.3539778376 0 -5.1563508524 1.0168196188 -0.7641776297 0 -4.3577808925 2.0732043052 -0.3287589362 0 -1.0526096436 2.7517699445 0.8860773697 0 -0.2999529636 2.2698675265 -0.184915286 0 -0.440225707 3.2016914278 2.0511607304 0 1.0876189532 2.2316253752 -0.0737324572 0 0.9515153898 3.1662237206 2.1465202302 0 1.7183953782 2.6780894599 1.0891151604 0 1.4478056125 -1.5715655832 -1.3702305574 0 0.4981762757 -2.0371658445 1.545491216 0 3.2234413208 -4.322010803 0.6094564843 0 2.4881528804 -3.3502835728 1.8936879668 0 1.7455499926 -4.8776574267 1.4094421278 0 0.4289410489 -5.0445871237 -0.7977919737 0 0.4752000073 -3.690751676 -1.9393082462 0 1.9391382629 -4.6327696493 -1.6238519626 0 2.8607281034 -1.1307748185 1.3684617934 0 -3.4077241194 -2.6401125819 -0.440557737 0 -3.7901610146 -2.4109918013 1.2760354042 0 -1.8860314104 0.2736993765 1.1607208175 0 -5.3920494772 -1.1193915989 -0.8981226584 0 -6.0727472362 1.228463957 -1.3039806547 0 -4.6287322716 3.1051833425 -0.5176537113 0 -0.7960761965 1.9251792259 -1.0842665929 0 -1.05369809 3.572099796 2.8642283009 0 1.6755942967 1.8585006209 -0.9037882228 0 1.4331266032 3.5166108223 3.0528816504 0 2.7985021023 2.645825039 1.1681429677 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6551,-.0477,-2.0767;4.8876,.5893,.5051;-1.8398,-2.1706,.8495;-1.1479,-1.9367,-1.2866;-2.4359,2.8651,.8055;1.4338,-3.3017,-.0202;1.6793,-1.8407,-.3466;.4584,-2.234,.4814;2.2716,-3.9926,1.0386;1.0384,-4.2124,-1.1656;2.7568,-1.0675,.2911;-.8898,-2.0912,-.1098;3.6326,-.292,-.3438;-3.2175,-2.0168,.4348;-3.5941,-.5784,.161;-2.8005,.4718,.6177;-4.7762,-.3039,-.5338;-3.1793,1.7871,.354;-5.1564,1.0168,-.7642;-4.3578,2.0732,-.3288;-1.0526,2.7518,.8861;-.3,2.2699,-.1849;-.4402,3.2017,2.0512;1.0876,2.2316,-.0737;.9515,3.1662,2.1465;1.7184,2.6781,1.0891;1.4478,-1.5716,-1.3702;.4982,-2.0372,1.5455;3.2234,-4.322,.6095;2.4882,-3.3503,1.8937;1.7455,-4.8777,1.4094;.4289,-5.0446,-.7978;.4752,-3.6908,-1.9393;1.9391,-4.6328,-1.6239;2.8607,-1.1308,1.3685;-3.4077,-2.6401,-.4406;-3.7902,-2.411,1.276;-1.886,.2737,1.1607;-5.392,-1.1194,-.8981;-6.0727,1.2285,-1.304;-4.6287,3.1052,-.5177;-.7961,1.9252,-1.0843;-1.0537,3.5721,2.8642;1.6756,1.8585,-.9038;1.4331,3.5166,3.0529;2.7985,2.6458,1.1681; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/octanol/CONF8 #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 Permethrin CONF8 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 35 35 16 16 16 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 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2611.9757132587 46 46 46 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 -0.0546923089 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930961 0.000000 6.577499 7.279630 0.000000 5.221300 6.783664 2.257470 0.000000 7.341101 7.674804 5.071014 5.393811 0.000000 4.444388 5.229236 3.570961 3.183039 7.327010 0.000000 3.179980 4.113805 3.731404 2.980927 6.356620 1.517010 0.000000 4.641439 5.252549 2.328332 2.407113 5.872171 1.530657 1.526697 0.000000 5.213602 5.303003 4.500954 4.617959 8.321175 1.516657 2.626775 2.586642 0.000000 5.002262 6.376847 4.063691 3.158041 8.126925 1.515808 2.589709 2.638780 2.535244 0.000000 2.730179 2.707580 4.759958 4.300186 6.534065 2.615163 1.471585 2.584491 3.057800 3.868540 0.000000 5.357366 6.398582 1.352395 1.214565 5.271856 2.621552 2.592172 1.479084 3.863775 3.054913 3.808785 0.000000 1.750229 1.752804 5.907586 5.142659 6.936408 3.741394 2.492754 3.811515 4.178250 4.772330 1.330989 4.872787 0.000000 7.577546 8.514105 1.446995 2.693169 4.957969 4.846900 4.961935 3.682639 5.865011 5.049260 6.051019 2.391726 7.106709 0.000000 7.605313 8.568630 2.467165 3.150346 3.689758 5.720918 5.446128 4.389380 6.843490 6.035431 6.371087 3.110470 7.249957 1.511945 0.000000 7.014664 7.689870 2.821166 3.486899 2.428191 5.707495 5.132903 4.237994 6.770100 6.313436 5.775858 3.278541 6.549254 2.529929 1.393252 0.000000 8.575174 9.760418 3.744366 4.049360 4.160930 6.914746 6.638543 5.670671 8.108591 7.034549 7.616416 4.298555 8.410907 2.510302 1.398310 2.414675 0.000000 7.482276 8.156750 4.207503 4.548085 1.385145 6.878683 6.103940 5.423863 7.974050 7.489490 6.587146 4.527440 7.156192 3.804976 2.409303 1.393916 2.776776 0.000000 8.972089 10.132860 4.874746 5.006417 3.644311 7.914082 7.420669 6.606409 9.138824 8.116715 8.250856 5.318916 8.895777 3.794694 2.416844 2.785022 1.393556 2.398399 0.000000 8.471159 9.400769 5.073298 5.224990 2.367988 7.907389 7.194841 6.511826 9.089101 8.326358 7.801676 5.423702 8.333070 4.314119 2.802477 2.425944 2.422364 1.391689 1.394006 0.000000 6.227214 6.333059 4.985025 5.168337 1.390221 6.606664 5.483968 5.225395 7.520626 7.555252 5.427043 4.946959 5.720832 5.256425 4.251451 2.885412 5.021774 2.395109 4.751219 3.586145 0.000000 4.959118 5.496471 4.812335 4.430378 2.428429 5.837411 4.565152 4.615600 6.879535 6.691274 4.550684 4.401391 4.696067 5.222270 4.368479 3.182787 5.175203 2.968859 5.048789 4.065137 1.394900 0.000000 6.661089 6.131949 5.680143 6.168052 2.376461 7.077897 5.972238 5.728736 7.754797 8.216032 5.616499 5.734671 5.876157 6.128525 5.273389 3.883086 6.145868 3.519098 5.911145 4.720672 1.390993 2.426522 0.000000 3.974858 4.179974 5.366685 4.883013 3.686352 5.544411 4.124146 4.543760 6.432712 6.536092 3.715343 4.753756 3.594202 6.069786 5.465327 4.323519 6.405060 4.311283 6.398408 5.453670 2.402574 1.392544 2.791148 0.000000 5.956072 4.982743 6.160764 6.498769 3.655594 6.838235 5.640462 5.672583 7.363336 8.088408 4.962483 6.010152 5.034768 6.868390 6.215068 4.865728 7.213346 4.709443 7.099164 5.959054 2.403540 2.793782 1.395455 2.412783 0.000000 4.604728 3.840322 6.018930 5.929269 4.168122 6.088485 4.741565 5.107391 6.693766 7.281860 3.967963 5.566526 3.812951 6.843512 6.299898 5.050822 7.328415 5.032071 7.311405 6.268666 2.779410 2.421472 2.420606 1.396218 1.394448 0.000000 2.773751 4.474181 4.011742 2.622591 6.284939 2.194575 1.083457 2.201390 3.513150 2.680235 2.174336 2.706132 2.732056 5.022142 5.362093 5.116198 6.406604 5.971904 7.119124 6.933531 5.480350 4.383633 6.168838 4.034217 5.921190 4.917435 0.000000 5.200486 5.219944 2.442989 3.277237 5.760924 2.219414 2.239123 1.082906 2.688047 3.517629 2.759557 2.160932 4.054571 3.878197 4.559802 4.247036 5.928426 5.437696 6.828988 6.632366 5.076777 4.709762 5.346207 4.603467 5.257567 4.891916 3.101615 0.000000 5.066744 5.186638 5.506572 5.328510 9.149889 2.154175 3.074920 3.467226 1.094852 2.817326 3.303143 4.734250 4.161403 6.843279 7.790704 7.698638 9.024736 8.853338 10.030498 9.962628 8.270399 7.516528 8.491588 6.926661 7.974827 7.176116 3.825832 3.677465 0.000000 5.294654 4.817245 4.605751 5.033195 8.003806 2.185662 2.819901 2.713050 1.091194 3.493485 2.802030 4.124358 3.958445 6.038305 6.905053 6.648823 8.242773 7.802784 9.196427 9.012231 7.126523 6.609102 7.178341 6.081936 6.700003 6.130346 3.859964 2.409466 1.770354 0.000000 6.255291 6.370079 4.527286 4.928442 8.820376 2.150517 3.508706 3.083350 1.094349 2.752002 4.097614 4.125290 5.259581 5.810881 6.968110 7.064739 8.199268 8.353869 9.333044 9.412039 8.143204 7.603497 8.394361 7.292090 8.116514 7.562583 4.329605 3.105293 1.769995 1.766019 0.000000 6.083839 7.301899 4.015031 3.519092 8.563907 2.156826 3.468686 3.088134 2.806099 1.095084 4.735175 3.306832 5.749495 4.897293 6.086982 6.547025 7.045341 7.811396 8.242407 8.590440 8.112558 7.376188 8.767730 7.341756 8.738391 8.053747 3.664376 3.813181 3.211183 3.788810 2.575501 0.000000 4.837647 6.615368 3.930312 2.477299 7.680310 2.180165 2.721996 2.825261 3.490812 1.089925 4.130623 2.787283 4.905746 4.698392 5.536922 5.881782 6.404929 6.972903 7.433473 7.692513 7.198826 6.261608 8.016709 6.239389 7.996185 7.160937 2.400158 3.857292 3.800989 4.342782 3.773150 1.771460 0.000000 4.916580 6.363624 5.143918 4.112426 9.014439 2.144481 3.081303 3.518331 2.758403 1.094535 4.128775 4.093297 4.832056 6.137802 7.088069 7.317481 8.063662 8.445409 9.110591 9.289701 8.353546 7.398004 8.974735 7.088574 8.718681 7.801127 3.110740 4.342611 2.594932 3.784082 3.049315 1.769933 1.769188 0.000000 3.697788 2.795047 4.842021 4.875232 6.658655 2.945782 2.200263 2.788399 2.940394 4.386235 1.084174 4.144212 2.056979 6.213046 6.590004 5.931436 7.913563 6.784182 8.569356 8.077927 5.533630 4.895636 5.489320 4.065658 4.765990 3.986277 3.113050 2.536639 3.300248 2.311037 3.909531 5.091578 4.815140 4.697578 0.000000 7.699470 8.951858 2.084026 2.513433 5.727509 4.904520 5.150328 3.995228 6.022575 4.771357 6.403918 2.598164 7.422190 1.091326 2.155780 3.342523 2.709079 4.503737 4.066396 4.809414 6.031494 5.816485 7.010091 6.639014 7.707755 7.543227 5.057890 4.423120 6.921247 6.380785 5.914841 4.541928 4.292691 5.827504 6.696577 0.000000 8.500522 9.214103 2.010917 3.711272 5.467408 5.455541 5.733529 4.325871 6.269169 5.702787 6.755595 3.230295 7.887400 1.091270 2.154129 3.118216 2.947425 4.341346 4.216496 4.796412 5.856651 6.018835 6.582180 6.867933 7.372013 7.501858 5.928208 4.313026 7.299790 6.378165 6.061875 5.388637 5.492679 6.794889 6.773612 1.773541 0.000000 6.425657 6.812607 2.464448 3.379382 2.672787 5.019874 4.410726 3.499488 5.958340 5.838619 4.910320 2.863447 5.747918 2.747051 2.154771 1.081893 3.399689 2.147966 3.866840 3.400928 2.628850 2.882892 3.384727 3.768282 4.170152 4.333372 4.574406 3.342543 6.894284 5.727476 6.307672 6.122013 5.558999 6.816099 4.954536 3.656493 3.293414 0.000000 9.186367 10.514745 4.096077 4.339569 5.245703 7.219754 7.129431 6.113358 8.410537 7.140661 8.235368 4.672862 9.079412 2.703838 2.155687 3.397848 1.084912 3.861565 2.153345 3.403903 6.082762 6.158343 7.203512 7.341324 8.238760 8.302313 6.871024 6.442695 9.314303 8.652669 8.390158 7.021478 6.490037 8.161913 8.558380 2.541556 2.993533 4.297872 0.000000 9.841622 11.127019 5.840294 5.854320 4.511688 8.861045 8.392321 7.604736 10.118033 8.954932 9.261610 6.269646 9.870508 4.659153 3.399175 3.869439 2.150012 3.381260 1.084418 2.146102 5.684945 5.971765 6.846598 7.334213 8.062328 8.278298 8.025165 7.871522 10.994914 10.221498 10.284608 9.048721 8.214496 9.932104 9.618469 4.776372 5.011220 4.951254 2.478002 0.000000 8.999661 9.896281 6.122178 6.174832 2.572359 8.834563 8.017654 7.442028 10.020699 9.278127 8.521277 6.414648 8.934209 5.397568 3.885813 3.400873 3.412337 2.144281 2.168045 1.083548 3.857981 4.421176 4.914439 5.799728 6.183908 6.561261 7.715127 7.548875 10.866932 9.906446 10.395716 9.595692 8.617190 10.209629 8.808677 5.874115 5.860777 4.284466 4.309808 2.495108 0.000000 4.968958 6.051021 4.648001 3.883188 2.672727 5.781414 4.566592 4.617749 6.995488 6.406415 4.844702 4.133926 5.007695 4.869349 3.955684 3.004455 4.594910 2.787002 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6.629831 5.195569 6.921771 7.431804 4.521541 7.478864 6.349650 6.374337 7.819754 8.814172 5.513051 6.844427 5.557006 7.687759 7.099653 5.755447 8.125024 5.616921 8.014993 6.859557 3.385101 3.878307 2.147573 3.397982 1.084533 2.154269 6.741934 5.830162 8.403543 7.043511 8.559336 9.440878 8.819618 9.409585 5.145241 8.575733 8.097925 5.011343 9.148004 8.975300 7.047278 4.961652 2.494587 4.296901 0.000000 4.303272 3.005552 6.694238 6.526840 5.251489 6.216745 4.865809 5.455300 6.660554 7.455206 3.815734 6.138095 3.407683 7.646612 7.230170 6.031479 8.305018 6.093802 8.346688 7.333553 3.862881 3.401843 3.402656 2.154283 2.153926 1.083474 5.104322 5.231089 7.003102 6.047814 7.600640 8.283849 7.430087 7.842938 3.782421 8.309410 8.306234 5.250894 9.248321 9.317691 7.629989 4.302752 4.309772 2.484693 2.484906 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5611,-.5194,-2.0894;-4.4748,-1.8672,.3476;1.4458,2.2988,1.1126;.7136,2.2827,-1.0228;3.1811,-2.3679,.1504;-2.0417,2.7591,.4982;-1.9616,1.3609,-.0848;-.8216,1.8812,.7873;-2.9584,3.0383,1.6737;-1.928,3.9219,-.4675;-2.7968,.2568,.4141;.4899,2.1653,.1652;-3.5031,-.5812,-.3412;2.7979,2.5487,.6619;3.4802,1.3097,.1278;2.9749,.0391,.3954;4.655,1.4466,-.618;3.6315,-1.0834,-.1064;5.316,.3134,-1.0881;4.8062,-.9606,-.8425;1.8152,-2.5998,.2654;.916,-2.1307,-.6923;1.3857,-3.3766,1.3363;-.4352,-2.4407,-.5608;.0302,-3.6875,1.4518;-.8836,-3.2182,.5088;-1.7292,1.3358,-1.1427;-.7583,1.499,1.7985;-3.982,3.2033,1.3219;-2.9756,2.2247,2.4006;-2.6312,3.9443,2.193;-1.5076,4.7975,.0383;-1.3019,3.6902,-1.3291;-2.9243,4.1909,-.8321;-2.855,.1058,1.4861;2.7927,3.3414,-.0881;3.3084,2.9147,1.5543;2.0696,-.0814,.9753;5.0464,2.4348,-.8353;6.2264,.4209,-1.6673;5.2968,-1.8506,-1.2182;1.2709,-1.528,-1.5197;2.1103,-3.7272,2.062;-1.1366,-2.0786,-1.303;-.309,-4.2935,2.2849;-1.9363,-3.4558,.6042; 0.2262305 0.1303498 0.0945428 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= 1210 RedAO= T EigKep= 1.07D-06 NBF= 1210 NBsUse= 1206 1.00D-06 EigRej= 9.28D-07 NBFU= 1206 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= 1326 1326 1326 1326 1326 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.71920858847 -1958.79570564117 -0.076497052698 -1958.79536950543 0.000336135736 -1958.79622068870 -0.000851183269 -1958.79625346941 -0.000032780715 -1958.79625814409 -0.000004674679 -1958.79625878121 -0.000000637117 -1958.79625880645 -0.000000025236 -1958.79625880830 -0.000000001858 -1958.79625880872 -0.000000000418 -1958.79625880878 -0.000000000060 -1958.79625880869 0.000000000090 -1958.79625881 12 1.951716940670e+03 -9.829015366142e+03 3.306583437590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1883681556 LenY= 1881814234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.08347 5.11716 5.13627 5.16560 5.18186 5.18900 5.19781 5.20365 5.21868 5.22652 5.24673 5.25602 5.28212 5.29410 5.29912 5.31326 5.32740 5.33681 5.35235 5.36648 5.38889 5.40187 5.44917 5.47798 5.48704 5.51069 5.52283 5.52528 5.55029 5.56713 5.57025 5.59300 5.62412 5.63568 5.64898 5.69150 5.70253 5.73134 5.75010 5.75706 5.79269 5.79546 5.80762 5.82979 5.83816 5.85412 5.85957 5.88319 5.90738 5.91833 5.93555 5.94445 5.94885 5.96167 5.98141 5.99980 6.00085 6.02097 6.02429 6.03610 6.13284 6.16717 6.21585 6.22152 6.36025 6.42908 6.48356 6.55230 6.65817 6.69056 6.77730 6.83256 6.95841 7.06952 7.09871 7.10089 7.11351 7.13504 7.14419 7.15996 7.18159 7.19155 7.19620 7.20372 7.22032 7.23033 7.23462 7.24257 7.24630 7.28141 7.29336 7.29645 7.30283 7.31514 7.31807 7.33245 7.33945 7.34658 7.35365 7.36330 7.36891 7.38243 7.40729 7.42170 7.42641 7.44530 7.45145 7.45769 7.46082 7.46298 7.47253 7.48598 7.49543 7.50125 7.51114 7.53488 7.56438 7.56569 7.58795 7.60030 7.62186 7.63008 7.63660 7.65046 7.67174 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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 Cl Cl O O O 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 H -0.792238 -0.687550 -0.574424 -0.792168 -0.822667 0.272916 0.294029 -0.122378 -0.451882 -0.553166 0.696211 0.488545 0.355498 0.272722 1.086211 -0.734929 -0.856229 0.654253 -0.071128 -0.408092 0.500420 -0.246848 -0.357711 0.178785 -0.227142 -0.314503 0.147022 0.136843 0.155943 0.159043 0.153464 0.155928 0.168410 0.149258 0.171463 0.173427 0.187277 0.173218 0.150421 0.151367 0.158844 0.167952 0.158936 0.167915 0.151464 0.175268 -0.00000 -0.1210 3.5364 3.4768 4.9607 -163.3287 -161.1960 -164.8069 1.6903 -7.2870 1.8278 -0.2182 1.9146 -1.6964 1.6903 -7.2870 1.8278 66.8393 59.2385 5.7951 -10.5980 63.7437 -13.7707 -10.6594 -13.0775 35.8122 5.2572 -8892.6369 -5040.9620 -1142.4560 111.9305 -251.5089 121.0129 -60.1918 42.9773 -7.8278 -2223.0396 -1660.4720 -1006.8000 8.5475 4.4681 -9.1565 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Permethrin CONF8octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7962588 RMSD=4.522e-09 Dipole=-0.266924,-1.5891096,1.1011898 Quadrupole=0.6103002,1.6209876,-2.2312879,0.5355708,5.1053211,-2.0636822 PG=C01 [X(C21H20Cl2O3)] 0 3.6551397157 -0.0476871117 -2.0767476282 0 4.8876052665 0.5892899864 0.5050775028 0 -1.8397656866 -2.1705788534 0.8494841987 0 -1.1478894848 -1.9367434481 -1.2865868649 0 -2.4358588802 2.8650862578 0.8054836139 0 1.4337542164 -3.3017119264 -0.02020916 0 1.6793207842 -1.8407219518 -0.3465925061 0 0.4584066311 -2.233988966 0.4813647039 0 2.2715741013 -3.9925886675 1.0385611357 0 1.0383930075 -4.2124313585 -1.1656151854 0 2.7568322808 -1.0675217125 0.2911324783 0 -0.8898391741 -2.0911687974 -0.1098411058 0 3.6325735219 -0.2919748951 -0.3437971744 0 -3.2175292134 -2.0168272781 0.4348470187 0 -3.5941158888 -0.5783688167 0.1609883946 0 -2.8005426376 0.4717957524 0.6176566961 0 -4.7761794382 -0.303928869 -0.5337620164 0 -3.1793023823 1.7870968488 0.3539778376 0 -5.1563508524 1.0168196188 -0.7641776297 0 -4.3577808925 2.0732043052 -0.3287589362 0 -1.0526096436 2.7517699445 0.8860773697 0 -0.2999529636 2.2698675265 -0.184915286 0 -0.440225707 3.2016914278 2.0511607304 0 1.0876189532 2.2316253752 -0.0737324572 0 0.9515153898 3.1662237206 2.1465202302 0 1.7183953782 2.6780894599 1.0891151604 0 1.4478056125 -1.5715655832 -1.3702305574 0 0.4981762757 -2.0371658445 1.545491216 0 3.2234413208 -4.322010803 0.6094564843 0 2.4881528804 -3.3502835728 1.8936879668 0 1.7455499926 -4.8776574267 1.4094421278 0 0.4289410489 -5.0445871237 -0.7977919737 0 0.4752000073 -3.690751676 -1.9393082462 0 1.9391382629 -4.6327696493 -1.6238519626 0 2.8607281034 -1.1307748185 1.3684617934 0 -3.4077241194 -2.6401125819 -0.440557737 0 -3.7901610146 -2.4109918013 1.2760354042 0 -1.8860314104 0.2736993765 1.1607208175 0 -5.3920494772 -1.1193915989 -0.8981226584 0 -6.0727472362 1.228463957 -1.3039806547 0 -4.6287322716 3.1051833425 -0.5176537113 0 -0.7960761965 1.9251792259 -1.0842665929 0 -1.05369809 3.572099796 2.8642283009 0 1.6755942967 1.8585006209 -0.9037882228 0 1.4331266032 3.5166108223 3.0528816504 0 2.7985021023 2.645825039 1.1681429677