Gaussian 16 GINC-BELVIS18 VALENTIN Optimization Permethrin CONF4 gas EM64L-G16RevC.01 10-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 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:3.6561,-.1368,-1.6513;4.4347,.753,.9822;-2.0895,-2.2491,.9152;-1.4593,-2.0014,-1.2196;-2.368,2.7604,.775;1.2826,-3.0896,-.1582;1.3267,-1.591,-.2183;.1871,-2.2749,.4998;2.226,-3.8009,.7823;1.0272,-3.8516,-1.4349;2.3047,-.8136,.5631;-1.1773,-2.1623,-.0639;3.3328,-.1639,.0364;-3.4452,-2.0284,.5625;-3.7524,-.5819,.2769;-2.904,.432,.6908;-4.9276,-.2575,-.393;-3.2081,1.7543,.3955;-5.2442,1.0668,-.6428;-4.3804,2.0836,-.2628;-1.0572,2.7036,.3954;-.6392,2.0836,-.7772;-.1384,3.341,1.2183;.7043,2.1151,-1.1185;1.2002,3.3662,.86;1.6297,2.7545,-.308;1.0617,-1.1672,-1.1814;.2206,-2.2568,1.5839;3.2134,-3.8995,.3287;2.3531,-3.28,1.7309;1.8579,-4.8036,1.0044;1.978,-4.0636,-1.9266;.5443,-4.8078,-1.2246;.4015,-3.3069,-2.1365;2.1875,-.7552,1.6383;-3.7307,-2.6461,-.2927;-4.0158,-2.3717,1.4272;-1.9909,.2115,1.2291;-5.5943,-1.0428,-.7284;-6.1604,1.3117,-1.1633;-4.6042,3.1195,-.4798;-1.3478,1.5823,-1.4235;-.4797,3.8176,2.1279;1.0278,1.6341,-2.0323;1.9128,3.8646,1.5039;2.6748,2.7761,-.5841; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084650/Gau-26224.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084650/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/gas/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF4 gas 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 1.7186 1.7174 1.341 1.4181 1.2005 1.3646 1.3658 1.5004 1.5155 1.5102 1.5086 1.5107 1.4735 1.0851 1.4805 1.0848 1.0911 1.0897 1.0909 1.0913 1.0916 1.0865 1.3254 1.0832 1.5061 1.0929 1.0913 1.3853 1.3912 1.3886 1.0826 1.3844 1.0833 1.3842 1.3873 1.0818 1.0817 1.3907 1.3884 1.3866 1.0822 1.3859 1.0822 1.3864 1.0821 1.3867 1.082 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 117.3001 118.8734 118.4924 118.3998 115.7446 121.1017 113.2581 121.6805 114.7369 119.173 114.49 115.2576 122.8017 114.8718 118.6708 116.3699 114.0606 110.4212 112.9456 110.4226 107.4355 107.8762 107.5458 109.3831 110.7547 113.0009 107.5815 107.9499 107.9884 124.2477 118.8852 116.8665 123.4898 110.1179 126.3873 114.3137 122.9464 122.7256 113.0527 110.8777 104.7025 109.9464 110.2253 107.8011 121.4253 119.1808 119.3805 119.9525 121.0664 118.9715 120.2109 119.9948 119.7922 120.5399 118.5687 120.8767 120.6183 119.8034 119.557 118.8965 119.9001 121.2011 122.7746 116.8261 120.3645 119.2505 120.8827 119.8666 119.6257 119.4499 120.9229 120.8881 119.1704 119.9413 120.5854 119.3847 120.0292 119.2841 120.3401 120.3758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -5.276 173.9603 -72.8228 51.1718 167.1707 54.6869 -126.6925 29.694 -152.4471 3.0095 149.7709 -140.5276 6.2338 -144.1039 2.3468 -0.6956 145.755 -81.6598 38.6597 159.1213 -150.0916 -29.7721 90.6896 63.6583 -176.0223 -55.5606 89.4832 -152.1079 -30.7995 159.8933 -81.6978 39.6106 -55.8696 62.5393 -176.1523 134.77 -7.3903 -7.5356 -149.696 109.3233 -70.981 -179.3078 0.3879 -37.2785 142.4172 138.1177 -42.6734 -151.5691 27.6397 -8.5765 170.6323 0.3911 178.9368 -179.3102 -0.7645 -17.1992 164.1362 -141.7029 39.6325 99.592 -79.0726 179.1429 0.2809 -2.1952 178.9429 178.7006 -1.8178 0.0083 179.49 -178.7418 2.6697 0.144 -178.4445 1.762 -179.925 -177.7206 0.5923 -179.5214 1.023 -0.9056 179.6387 -1.3079 178.1404 -179.625 -0.1767 177.4532 -2.368 -0.3323 179.8465 -177.3959 2.1628 0.5176 -179.9236 -0.0044 -179.87 179.8186 -0.0469 -0.3683 179.9565 -179.9205 0.4044 0.152 -179.8276 -179.9835 0.0369 0.0357 -179.9847 179.7088 -0.3116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2663.0828916209 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= 707 1.00D-06 EigRej= 9.38D-07 NBFU= 707 Berny optimization. local minimum Step number 22 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00106 0.00350 0.00517 0.00928 0.01140 0.01609 0.01920 0.01998 0.02041 0.02126 0.02200 0.02237 0.02240 0.02246 0.02248 0.02258 0.02266 0.02268 0.02270 0.02271 0.02273 0.02279 0.02282 0.02287 0.02322 0.02399 0.02448 0.02660 0.02927 0.03166 0.03644 0.04027 0.04258 0.04576 0.05542 0.05610 0.05844 0.05923 0.06586 0.06890 0.08594 0.09247 0.10172 0.10612 0.11819 0.12798 0.15539 0.15703 0.15851 0.15980 0.15995 0.15998 0.15999 0.16000 0.16002 0.16004 0.16006 0.16015 0.16037 0.16054 0.16080 0.16084 0.16129 0.16608 0.17938 0.19677 0.21903 0.21998 0.22031 0.22226 0.22362 0.23437 0.23476 0.23642 0.24059 0.24421 0.24716 0.25035 0.25088 0.25755 0.26289 0.27371 0.29153 0.30747 0.31243 0.31756 0.32336 0.33189 0.33799 0.34373 0.34559 0.34637 0.34661 0.34679 0.34701 0.34777 0.34906 0.35151 0.35333 0.35409 0.35481 0.35610 0.35619 0.35702 0.35725 0.35745 0.35771 0.35781 0.35805 0.35838 0.35939 0.37248 0.41641 0.43051 0.43446 0.43610 0.44800 0.47122 0.47603 0.47751 0.47898 0.47934 0.48096 0.48607 0.49287 0.51828 0.56092 0.58231 0.61724 1.05999 6.21243 -4.43210263e-08 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 3.29935 3.30139 2.56726 2.72104 2.28327 2.60756 2.61661 2.86369 2.89098 2.86870 2.86601 2.88322 2.78713 2.04844 2.80231 2.04724 2.06777 2.06236 2.06709 2.06759 2.06898 2.05775 2.51539 2.04842 2.86142 2.06426 2.06221 2.62723 2.64329 2.63565 2.04301 2.63046 2.05055 2.62765 2.63460 2.04855 2.04607 2.63778 2.63212 2.63178 2.04579 2.63324 2.04696 2.63415 2.04766 2.63411 2.04871 2.04585 2.04174 2.09011 2.08174 2.05377 2.02627 2.09957 1.98098 2.13557 1.99174 2.08342 1.98460 2.01659 2.12897 2.01484 2.06942 2.04354 1.98739 1.92152 1.96888 1.92144 1.88142 1.88490 1.88319 1.90949 1.92637 1.95880 1.88259 1.89580 1.88898 2.18541 2.06857 2.02920 2.15666 1.92138 2.20513 1.99107 2.15778 2.13432 1.97441 1.90966 1.82166 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-0.00002 0.00009 0.00008 0.00004 0.00003 0.00003 0.00003 0.00006 0.00005 -0.00005 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 3.29936 3.30140 2.56731 2.72110 2.28325 2.60759 2.61664 2.86370 2.89105 2.86866 2.86602 2.88318 2.78714 2.04843 2.80228 2.04724 2.06777 2.06236 2.06709 2.06759 2.06898 2.05774 2.51537 2.04842 2.86142 2.06425 2.06220 2.62723 2.64328 2.63563 2.04300 2.63045 2.05055 2.62765 2.63460 2.04855 2.04607 2.63777 2.63212 2.63179 2.04579 2.63323 2.04696 2.63414 2.04767 2.63411 2.04871 2.04585 2.04170 2.09011 2.08177 2.05376 2.02629 2.09948 1.98103 2.13553 1.99176 2.08335 1.98464 2.01661 2.12898 2.01481 2.06943 2.04351 1.98741 1.92153 1.96888 1.92145 1.88141 1.88489 1.88320 1.90950 1.92636 1.95880 1.88258 1.89581 1.88897 2.18541 2.06857 2.02920 2.15664 1.92136 2.20518 1.99105 2.15777 2.13434 1.97439 1.90965 1.82162 1.91979 1.93148 1.90384 2.12006 2.07609 2.08703 2.09226 2.10847 2.08229 2.09491 2.09453 2.09372 2.12009 2.05145 2.11068 2.10540 2.09163 2.08599 2.07540 2.08135 2.12640 2.13765 2.03655 2.10756 2.07956 2.09785 2.10575 2.08480 2.07498 2.12340 2.10651 2.08370 2.09298 2.10183 2.08604 2.09529 2.08609 2.09776 2.09931 -0.05146 3.08650 -1.42096 0.72593 2.76140 0.74022 -2.44827 0.64123 -2.55728 0.05027 2.62382 -2.46512 0.10842 -2.49730 0.04429 0.00157 2.54316 -1.45445 0.64795 2.75258 -2.65576 -0.55337 1.55126 1.08550 -3.09529 -0.99066 1.52672 -2.68758 -0.57895 2.74535 -1.46895 0.63968 -1.02355 1.04534 -3.12922 2.35591 -0.13552 -0.12170 -2.61313 2.10541 -1.03340 -2.92673 0.21764 -0.46073 2.68364 2.34443 -0.80093 -2.71703 0.42079 -0.20569 2.93213 -0.00269 3.13065 3.13618 -0.01367 -0.05937 3.08362 -2.20063 0.94236 1.97766 -1.16254 3.11207 -0.00952 -0.03093 3.13067 -3.14140 -0.00721 0.00156 3.13575 3.13150 0.03840 -0.02979 -3.12290 0.02115 -3.14013 -3.11304 0.00887 -3.11070 0.03954 -0.01574 3.13450 -0.01405 3.11866 -3.13602 -0.00330 3.08556 -0.06375 0.00315 3.13703 -3.08291 0.05406 0.00281 3.13978 -0.00643 3.13505 -3.14028 0.00121 -0.00558 -3.14012 3.14077 0.00623 0.00372 3.13855 -3.13776 -0.00293 0.00235 -3.13247 3.13686 0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.001762 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.058889e-08 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 1.7459 1.747 1.3585 1.4399 1.2083 1.3799 1.3847 1.5154 1.5298 1.5181 1.5166 1.5257 1.4749 1.084 1.4829 1.0834 1.0942 1.0914 1.0939 1.0941 1.0949 1.0889 1.3311 1.084 1.5142 1.0924 1.0913 1.3903 1.3988 1.3947 1.0811 1.392 1.0851 1.3905 1.3942 1.084 1.0827 1.3959 1.3929 1.3927 1.0826 1.3934 1.0832 1.3939 1.0836 1.3939 1.0841 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 116.983 119.7544 119.2751 117.6726 116.0968 120.2965 113.502 122.3594 114.1184 119.3714 113.709 115.5423 121.9809 115.4416 118.5688 117.086 113.8691 110.0949 112.8084 110.0906 107.7974 107.9971 107.899 109.4055 110.3727 112.2309 107.8644 108.6211 108.2305 125.2148 118.5203 116.2648 123.5676 110.0872 126.3449 114.0797 123.6314 122.2874 113.1254 109.4154 104.3734 109.9964 110.6634 109.0797 121.4695 118.9521 119.5783 119.8782 120.8061 119.306 120.0288 120.0085 119.9613 121.4724 117.5394 120.9326 120.6313 119.8408 119.5183 118.9117 119.2522 121.8342 122.4767 116.6879 120.7541 119.1504 120.1962 120.6518 119.4499 118.8883 121.6612 120.6934 119.387 119.9196 120.4264 119.521 120.0514 119.5244 120.1926 120.2819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.9387 176.8553 -81.4226 41.587 158.2097 42.3944 -140.2933 36.7601 -146.5 2.8838 150.3365 -141.2313 6.2214 -143.0864 2.5355 0.0895 145.7114 -83.3281 37.131 157.7168 -152.1594 -31.7003 88.8854 62.1954 -177.3455 -56.7598 87.4463 -154.0145 -33.1978 157.2732 -84.1876 36.6291 -58.6674 59.8718 -179.3115 134.9839 -7.7638 -6.9731 -149.7209 120.648 -59.1878 -167.6722 12.492 -26.3807 153.7835 134.3322 -45.8809 -155.6688 24.1181 -11.779 168.0079 -0.1516 179.3763 179.6875 -0.7845 -3.4079 176.6759 -126.0953 53.9885 113.3068 -66.6094 178.3155 -0.541 -1.7688 179.3746 -179.9926 -0.4157 0.0895 179.6665 179.4171 2.1955 -1.7092 -178.9308 1.21 -179.9179 -178.3671 0.505 -178.227 2.2673 -0.8994 179.5949 -0.8042 178.6882 -179.6799 -0.1876 176.7907 -3.652 0.1803 179.7377 -176.6385 3.0971 0.1612 179.8969 -0.3686 179.6248 -179.9239 0.0695 -0.3201 -179.9153 179.9518 0.3567 0.213 179.8266 -179.7803 -0.1668 0.1352 -179.478 179.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0573089413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.2363248 0.1338997 0.0955749 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= 1.02D-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= 721 721 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 -1.92605359e-01 9.42330473e-01 -5.29464105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.002644680 0.000089834 -0.014219749 0.009084255 0.007522413 0.008691770 0.001187591 -0.003377886 0.013521226 -0.002646767 0.001691566 -0.014280538 -0.004174747 0.009688811 0.006845383 0.002669212 -0.006153906 -0.001984429 0.002909138 0.007472252 -0.003164621 -0.005879769 0.000655164 0.006419318 0.002230413 -0.002058086 0.003196355 -0.000680468 -0.001377969 -0.003777544 -0.003797418 -0.001019671 0.003444883 0.010468635 -0.001471036 0.002687135 -0.005117666 -0.002538284 0.002209618 -0.011907449 -0.001492130 -0.001432698 -0.000297555 -0.001290406 0.000701705 0.003891500 -0.001259458 0.003333116 -0.003587799 -0.003853124 -0.001650691 -0.004641904 -0.004978927 -0.002793542 -0.004575473 0.001113838 -0.002574000 -0.002245321 0.005122994 -0.000735047 0.006755953 -0.000722179 -0.000623492 -0.002874153 -0.002405197 -0.004461295 -0.000618670 0.003000765 0.004389935 0.001885899 -0.002323109 -0.004545780 0.003493796 0.002620706 0.003257660 0.005125508 0.000247977 -0.002054367 -0.000503419 -0.000519121 0.000214504 -0.001334529 0.000178433 -0.000726001 0.001788840 -0.000142391 -0.001311242 0.000091324 0.001084630 0.000950920 -0.000941662 -0.001971515 0.000040462 0.002062600 -0.000375021 -0.000581450 -0.001022183 -0.001821351 0.000797661 -0.001869766 0.001716523 0.000058163 0.000174999 -0.000236702 0.000609354 0.002099159 -0.000099477 -0.000918279 0.000425417 -0.000305406 0.001162007 0.000320455 -0.000346477 -0.000825104 -0.000604006 -0.001067528 -0.000410933 -0.001394916 0.000425391 -0.000798680 0.001017858 0.001133984 0.000255998 -0.001039184 -0.000084167 0.000857372 -0.001500620 -0.000074714 0.000489717 0.000587368 -0.000721451 -0.001103816 0.001120895 0.000703344 0.000972942 0.001219949 -0.000381936 -0.000133903 0.014280538 0.003795398 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.69050491137 -1958.69052472308 -0.000019811713 -1958.69052436072 0.000000362358 -1958.69052504809 -0.000000687369 -1958.69052506979 -0.000000021693 -1958.69052507274 -0.000000002952 -1958.69052507352 -0.000000000786 -1958.69052507362 -0.000000000093 -1958.69052507361 0.000000000008 -1958.69052507366 -0.000000000055 -1958.69052507383 -0.000000000172 -1958.69052507 11 1.952116114003e+03 -9.873033579093e+03 3.328042255513e+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) PT268336.099S 2023-05-10T23:08:46.000 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 0.077890 0.263715 0.111854 -0.159271 0.034055 0.513707 0.858131 -0.247229 -0.422770 -0.514864 -1.292475 -0.919329 -0.045750 -0.029678 0.353290 0.851778 -0.330060 -1.035944 -0.263064 0.036951 -0.894847 0.245889 -0.037868 0.227085 -0.366916 0.073040 0.173720 0.162647 0.151005 0.130113 0.149875 0.145218 0.144482 0.172321 0.157887 0.179451 0.183812 0.129741 0.114363 0.129144 0.126516 0.155900 0.125135 0.130936 0.125737 0.124677 -0.00000 -101.57596 -101.57384 -19.18031 -19.16660 -19.12210 -10.31490 -10.29363 -10.24520 -10.24368 -10.23997 -10.21850 -10.20906 -10.20866 -10.20725 -10.19878 -10.18666 -10.18138 -10.18093 -10.17989 -10.17966 -10.17936 -10.17868 -10.17706 -10.17634 -10.17202 -10.17035 -9.49058 -9.48834 -7.25538 -7.25328 -7.24528 -7.24492 -7.24291 -7.24271 -1.12052 -1.08610 -1.03567 -0.92908 -0.90296 -0.87488 -0.85835 -0.84701 -0.79643 -0.78083 -0.76869 -0.75551 -0.75350 -0.73900 -0.72205 -0.70766 -0.66271 -0.64379 -0.62238 -0.61271 -0.59571 -0.58797 -0.57093 -0.56150 -0.55342 -0.52674 -0.51796 -0.50575 -0.49741 -0.49293 -0.48698 -0.48020 -0.47953 -0.47221 -0.46244 -0.45302 -0.44852 -0.44613 -0.44425 -0.43074 -0.42700 -0.41736 -0.41514 -0.41166 -0.40958 -0.40484 -0.39820 -0.39142 -0.38411 -0.37955 -0.37071 -0.36618 -0.36423 -0.36200 -0.35154 -0.34744 -0.33981 -0.33369 -0.33094 -0.32445 -0.32163 -0.30673 -0.29292 -0.26762 -0.25962 -0.25732 -0.25227 -0.22778 -0.03408 -0.02849 -0.02431 -0.02091 -0.01352 -0.01169 -0.00574 -0.00383 0.00449 0.00889 0.01182 0.01580 0.01879 0.02294 0.03116 0.03355 0.03606 0.03761 0.04059 0.04868 0.04886 0.05344 0.05439 0.05817 0.06166 0.06361 0.06777 0.07110 0.07675 0.08058 0.08274 0.08535 0.08740 0.09138 0.09641 0.09728 0.10118 0.10586 0.10851 0.11098 0.11411 0.11545 0.11803 0.11956 0.12332 0.12440 0.12593 0.12878 0.12977 0.13312 0.13788 0.13930 0.14138 0.14478 0.14749 0.14898 0.15015 0.15506 0.15661 0.15821 0.16259 0.16364 0.16710 0.16878 0.17008 0.17196 0.17947 0.18099 0.18426 0.18621 0.18783 0.19186 0.19454 0.19553 0.19761 0.20017 0.20173 0.20500 0.20757 0.21019 0.21347 0.21434 0.21560 0.21732 0.22152 0.22384 0.22703 0.22789 0.22982 0.23231 0.23380 0.23525 0.23849 0.23956 0.24251 0.24587 0.24851 0.25064 0.25348 0.25723 0.25760 0.25940 0.26097 0.26507 0.26583 0.27079 0.27151 0.27586 0.27634 0.27747 0.28217 0.28340 0.28557 0.28713 0.29448 0.29527 0.29795 0.29931 0.30088 0.30600 0.30874 0.31193 0.31631 0.31985 0.32262 0.32557 0.32834 0.33062 0.33454 0.33882 0.34210 0.34691 0.35209 0.35316 0.35803 0.36278 0.36593 0.36709 0.37240 0.37958 0.38463 0.38592 0.38935 0.39154 0.39546 0.40295 0.40818 0.40944 0.42008 0.42202 0.44034 0.44466 0.44634 0.45893 0.46132 0.46763 0.47190 0.47600 0.47799 0.48465 0.49379 0.49683 0.49731 0.50986 0.51198 0.51644 0.52237 0.52835 0.53118 0.53858 0.54450 0.54762 0.55009 0.55411 0.56196 0.57098 0.57372 0.57638 0.58023 0.58362 0.58950 0.59507 0.59707 0.60103 0.60794 0.61328 0.61791 0.62088 0.62551 0.63311 0.63661 0.64282 0.64670 0.64950 0.65510 0.66030 0.66523 0.66828 0.67341 0.67924 0.68345 0.68628 0.68756 0.69339 0.69771 0.70016 0.70194 0.70374 0.71144 0.71320 0.71607 0.71724 0.72249 0.72712 0.73458 0.74134 0.74351 0.74831 0.74978 0.75224 0.75677 0.75819 0.76502 0.76613 0.77414 0.77712 0.78300 0.78741 0.79552 0.79814 0.80656 0.81046 0.81526 0.81744 0.82450 0.82606 0.83697 0.83997 0.84621 0.85270 0.85934 0.86463 0.87182 0.87788 0.88567 0.89234 0.89480 0.90218 0.90450 0.91032 0.92232 0.92801 0.93643 0.93832 0.94298 0.95123 0.95843 0.96060 0.96573 0.97192 0.98016 0.98690 0.99052 0.99827 1.01636 1.02002 1.02411 1.03069 1.03593 1.03834 1.04522 1.05353 1.05825 1.06322 1.07775 1.08254 1.08653 1.08722 1.09798 1.10352 1.10669 1.11949 1.13068 1.13416 1.14776 1.15183 1.15908 1.16606 1.18045 1.18819 1.20093 1.21392 1.21568 1.23145 1.23994 1.26238 1.28650 1.28820 1.30106 1.30515 1.31100 1.31656 1.33076 1.34231 1.34917 1.35594 1.36634 1.38035 1.39377 1.40392 1.41535 1.41953 1.43014 1.44188 1.44983 1.46658 1.47168 1.47308 1.48164 1.48786 1.50075 1.51437 1.51618 1.52350 1.53241 1.54020 1.54417 1.54943 1.55394 1.56031 1.56912 1.58214 1.58320 1.58850 1.59299 1.59580 1.60578 1.60847 1.62379 1.63064 1.63686 1.63776 1.65661 1.66036 1.66737 1.67233 1.67367 1.67987 1.68761 1.69395 1.69784 1.70532 1.71889 1.72420 1.72562 1.73290 1.74069 1.74830 1.75454 1.75944 1.76322 1.77092 1.78889 1.79165 1.79926 1.80776 1.81531 1.83240 1.83770 1.84945 1.85931 1.86176 1.87688 1.88195 1.89696 1.90083 1.90978 1.91044 1.92126 1.92719 1.93574 1.93952 1.94416 1.95154 1.95796 1.96260 1.97216 1.98371 1.98781 1.99264 2.00118 2.00462 2.01003 2.01400 2.02137 2.02950 2.03146 2.04256 2.05181 2.07196 2.07535 2.08334 2.09391 2.09826 2.11144 2.12344 2.13819 2.15166 2.15350 2.16357 2.18578 2.19951 2.22600 2.23024 2.24088 2.25856 2.26910 2.27977 2.28197 2.29999 2.30794 2.32550 2.33986 2.34546 2.34687 2.35142 2.36820 2.38949 2.39767 2.40553 2.41574 2.42112 2.43905 2.44995 2.46391 2.47673 2.48315 2.49352 2.50400 2.50901 2.51509 2.52219 2.52989 2.53784 2.54679 2.55225 2.57019 2.60633 2.61063 2.62271 2.62983 2.64221 2.64697 2.65543 2.66102 2.66627 2.66752 2.67961 2.70569 2.71181 2.71593 2.71709 2.73253 2.73577 2.74276 2.75096 2.75861 2.76533 2.77148 2.77622 2.78838 2.79575 2.79799 2.80667 2.81273 2.81568 2.82846 2.84048 2.84162 2.84815 2.86024 2.86462 2.86971 2.88686 2.89319 2.89766 2.91517 2.92262 2.93211 2.94108 2.94923 2.95367 2.97012 2.98250 2.99394 2.99817 3.00905 3.02560 3.04561 3.05806 3.07783 3.08902 3.10937 3.11039 3.11392 3.12012 3.15252 3.15706 3.17256 3.17756 3.18607 3.20301 3.21077 3.23394 3.24529 3.28055 3.28339 3.29992 3.35854 3.37653 3.38300 3.38655 3.40488 3.42020 3.46564 3.47574 3.53298 3.55205 3.56283 3.58316 3.61193 3.62103 3.64221 3.64721 3.66459 3.69261 3.71233 3.73800 3.77759 3.78930 3.81403 3.83176 3.84053 3.84640 3.93822 3.99376 4.00287 4.03524 4.04501 4.11168 4.13418 4.14482 4.16289 4.18095 4.18885 4.21645 4.25582 4.29838 4.31285 4.52619 4.54800 4.84720 4.85584 5.10608 5.14057 5.15740 5.28808 5.42592 5.44979 5.67332 5.89409 5.90102 9.78957 9.80959 23.53802 23.59678 23.63118 23.79188 23.83729 23.86735 23.88533 23.94866 23.95842 23.96815 23.96887 23.97949 23.98500 23.99760 24.07662 24.08048 24.09844 24.10765 24.18763 24.19007 24.20226 25.93620 25.98562 26.00336 26.12126 26.61919 26.71896 49.93140 49.99020 50.03646 215.78596 215.80890 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 0.078200 0.244341 0.108752 -0.156550 0.029674 0.422198 0.739768 -0.123669 -0.421498 -0.508004 -1.344329 -1.011023 0.134744 0.010060 0.422593 0.715386 -0.274909 -1.031959 -0.102386 -0.151834 -0.874461 0.289710 0.038614 0.159930 -0.477091 0.142375 0.174473 0.163599 0.150284 0.127976 0.153242 0.146303 0.143189 0.169717 0.155658 0.193754 0.183270 0.142099 0.117676 0.130184 0.128310 0.146493 0.126814 0.137674 0.128733 0.121920 -0.00000 -9.56937078e-02 1.07554553e+00 -5.81533453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2432 2.7338 -1.4781 3.1173 -162.1123 -162.8184 -167.8616 -1.4683 -3.9070 -1.3526 2.1518 1.4457 -3.5975 -1.4683 -3.9070 -1.3526 -73.9547 44.7663 -2.1861 13.8658 38.7207 19.5897 24.5709 -7.0295 -22.3256 6.8917 -8702.6508 -5011.9129 -970.0270 -85.5318 -156.4258 -112.4260 77.3530 35.8589 10.1168 -2214.7419 -1683.3115 -1007.6970 -19.0238 -7.8578 -9.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.6905251 3.191E-9 1.153E-5 2.0341564,0.9109058,-2.9450621,0.7210501,2.6771362,-1.2519823 C01 [X(C21H20Cl2O3)] -0.2765992 -1.0810866 0.5088038 -0.000001866 -0.000005235 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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:3.6466,.0413,-1.7549;4.5369,.7832,.937;-2.053,-2.1823,.8101;-1.3173,-1.9703,-1.3193;-2.4304,2.8499,.6467;1.3289,-3.1702,-.1003;1.4582,-1.6677,-.2498;.2524,-2.2514,.4805;2.2038,-3.894,.9072;1.0492,-3.981,-1.3512;2.4511,-.8818,.5063;-1.0866,-2.1185,-.1426;3.4085,-.1312,-.0339;-3.4131,-1.999,.3744;-3.7929,-.5427,.2075;-2.9072,.4797,.5285;-5.0655,-.2263,-.2793;-3.2788,1.8091,.3287;-5.4381,1.105,-.4416;-4.5444,2.1338,-.1469;-1.085,2.7606,.3317;-.6281,2.1532,-.8391;-.1947,3.3722,1.211;.736,2.1613,-1.1197;1.1666,3.3786,.9134;1.6376,2.7731,-.2504;1.2298,-1.3002,-1.2437;.2433,-2.1702,1.5608;3.1857,-4.1022,.4715;2.3599,-3.3194,1.8219;1.7474,-4.8488,1.1837;1.9954,-4.2398,-1.8357;.5373,-4.914,-1.0941;.4305,-3.4382,-2.0642;2.4152,-.9072,1.5894;-3.5692,-2.5356,-.5641;-4.0135,-2.4663,1.1567;-1.9224,.258,.9157;-5.7604,-1.0188,-.5371;-6.4256,1.3468,-.8178;-4.8064,3.1751,-.2857;-1.3276,1.6767,-1.5141;-.5824,3.8359,2.1099;1.0956,1.6855,-2.0244;1.8608,3.8532,1.5978;2.6967,2.7722,-.4751; Gaussian 16 GINC-BELVIS18 VALENTIN Optimization Permethrin CONF4 gas 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:3.6466,.0413,-1.7549;4.5369,.7832,.937;-2.053,-2.1823,.8101;-1.3173,-1.9703,-1.3193;-2.4304,2.8499,.6467;1.3289,-3.1702,-.1003;1.4582,-1.6677,-.2498;.2524,-2.2514,.4805;2.2038,-3.894,.9072;1.0492,-3.981,-1.3512;2.4511,-.8818,.5063;-1.0866,-2.1185,-.1426;3.4085,-.1312,-.0339;-3.4131,-1.999,.3744;-3.7929,-.5427,.2075;-2.9072,.4797,.5285;-5.0655,-.2263,-.2793;-3.2788,1.8091,.3287;-5.4381,1.105,-.4416;-4.5444,2.1338,-.1469;-1.085,2.7606,.3317;-.6281,2.1532,-.8391;-.1947,3.3722,1.211;.736,2.1613,-1.1197;1.1666,3.3786,.9134;1.6376,2.7731,-.2504;1.2298,-1.3002,-1.2437;.2433,-2.1702,1.5608;3.1857,-4.1022,.4715;2.3599,-3.3194,1.8219;1.7474,-4.8488,1.1837;1.9954,-4.2398,-1.8357;.5373,-4.914,-1.0941;.4305,-3.4382,-2.0642;2.4152,-.9072,1.5894;-3.5692,-2.5356,-.5641;-4.0135,-2.4663,1.1567;-1.9224,.258,.9157;-5.7604,-1.0188,-.5371;-6.4256,1.3468,-.8178;-4.8064,3.1751,-.2857;-1.3276,1.6767,-1.5141;-.5824,3.8359,2.1099;1.0956,1.6855,-2.0244;1.8608,3.8532,1.5978;2.6967,2.7722,-.4751; Optimization Permethrin CONF4 gas 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/gas/CONF4/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 1.7459 1.747 1.3585 1.4399 1.2083 1.3799 1.3847 1.5154 1.5298 1.5181 1.5166 1.5257 1.4749 1.084 1.4829 1.0834 1.0942 1.0914 1.0939 1.0941 1.0949 1.0889 1.3311 1.084 1.5142 1.0924 1.0913 1.3903 1.3988 1.3947 1.0811 1.392 1.0851 1.3905 1.3942 1.084 1.0827 1.3959 1.3929 1.3927 1.0826 1.3934 1.0832 1.3939 1.0836 1.3939 1.0841 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46 116.983 119.7544 119.2751 117.6726 116.0968 120.2965 113.502 122.3594 114.1184 119.3714 113.709 115.5423 121.9809 115.4416 118.5688 117.086 113.8691 110.0949 112.8084 110.0906 107.7974 107.9971 107.899 109.4055 110.3727 112.2309 107.8644 108.6211 108.2305 125.2148 118.5203 116.2648 123.5676 110.0872 126.3449 114.0797 123.6314 122.2874 113.1254 109.4154 104.3734 109.9964 110.6634 109.0797 121.4695 118.9521 119.5783 119.8782 120.8061 119.306 120.0288 120.0085 119.9613 121.4724 117.5394 120.9326 120.6313 119.8408 119.5183 118.9117 119.2522 121.8342 122.4767 116.6879 120.7541 119.1504 120.1962 120.6518 119.4499 118.8883 121.6612 120.6934 119.387 119.9196 120.4264 119.521 120.0514 119.5244 120.1926 120.2819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2.9387 176.8553 -81.4226 41.587 158.2097 42.3944 -140.2933 36.7601 -146.5 2.8838 150.3365 -141.2313 6.2214 -143.0864 2.5355 0.0895 145.7114 -83.3281 37.131 157.7168 -152.1594 -31.7003 88.8854 62.1954 -177.3455 -56.7598 87.4463 -154.0145 -33.1978 157.2732 -84.1876 36.6291 -58.6674 59.8718 -179.3115 134.9839 -7.7638 -6.9731 -149.7209 120.648 -59.1878 -167.6722 12.492 -26.3807 153.7835 134.3322 -45.8809 -155.6688 24.1181 -11.779 168.0079 -0.1516 179.3763 179.6875 -0.7845 -3.4079 176.6759 -126.0953 53.9885 113.3068 -66.6094 178.3155 -0.541 -1.7688 179.3746 -179.9926 -0.4157 0.0895 179.6665 179.4171 2.1955 -1.7092 -178.9308 1.21 -179.9179 -178.3671 0.505 -178.227 2.2673 -0.8994 179.5949 -0.8042 178.6882 -179.6799 -0.1876 176.7907 -3.652 0.1803 179.7377 -176.6385 3.0971 0.1612 179.8969 -0.3686 179.6248 -179.9239 0.0695 -0.3201 -179.9153 179.9518 0.3567 0.213 179.8266 -179.7803 -0.1668 0.1352 -179.478 179.7282 0.115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00100 0.00183 0.00242 0.00320 0.00498 0.01395 0.01573 0.01682 0.01729 0.01739 0.01756 0.01825 0.01889 0.01926 0.01993 0.02072 0.02133 0.02171 0.02262 0.02265 0.02304 0.02405 0.02591 0.02697 0.02728 0.02763 0.02801 0.02943 0.02970 0.03058 0.03173 0.03336 0.03952 0.04433 0.04543 0.04601 0.04733 0.05500 0.05802 0.06326 0.06439 0.06732 0.08214 0.09183 0.10084 0.10305 0.10778 0.10819 0.11212 0.11539 0.11770 0.11830 0.11978 0.12133 0.12190 0.12429 0.12514 0.12597 0.12648 0.12934 0.13875 0.14261 0.15049 0.15621 0.16052 0.16169 0.17623 0.18144 0.18451 0.18547 0.18879 0.19102 0.19354 0.19432 0.19630 0.20275 0.21321 0.21701 0.21822 0.22739 0.23229 0.24520 0.25622 0.26585 0.26941 0.28521 0.29786 0.29864 0.30013 0.31725 0.31753 0.32789 0.32847 0.32962 0.33037 0.33324 0.33483 0.33677 0.33943 0.34301 0.34511 0.34917 0.35268 0.35293 0.35448 0.35486 0.35556 0.35633 0.35734 0.35744 0.35950 0.36055 0.36134 0.36327 0.36795 0.38313 0.39528 0.40274 0.41510 0.43389 0.45028 0.46319 0.46504 0.46729 0.47075 0.50148 0.50963 0.55592 0.62394 0.84812 2.60465 Angle between quadratic step and forces= 80.81 degrees. 1 2 3 0.00165246 0.00000268 0.00000000 0.00000051 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.29935 3.30139 2.56726 2.72104 2.28327 2.60756 2.61661 2.86369 2.89098 2.86870 2.86601 2.88322 2.78713 2.04844 2.80231 2.04724 2.06777 2.06236 2.06709 2.06759 2.06898 2.05775 2.51539 2.04842 2.86142 2.06426 2.06221 2.62723 2.64329 2.63565 2.04301 2.63046 2.05055 2.62765 2.63460 2.04855 2.04607 2.63778 2.63212 2.63178 2.04579 2.63324 2.04696 2.63415 2.04766 2.63411 2.04871 2.04585 2.04174 2.09011 2.08174 2.05377 2.02627 2.09957 1.98098 2.13557 1.99174 2.08342 1.98460 2.01659 2.12897 2.01484 2.06942 2.04354 1.98739 1.92152 1.96888 1.92144 1.88142 1.88490 1.88319 1.90949 1.92637 1.95880 1.88259 1.89580 1.88898 2.18541 2.06857 2.02920 2.15666 1.92138 2.20513 1.99107 2.15778 2.13432 1.97441 1.90966 1.82166 1.91980 1.93144 1.90380 2.12004 2.07611 2.08703 2.09227 2.10846 2.08228 2.09490 2.09454 2.09372 2.12009 2.05145 2.11067 2.10541 2.09162 2.08599 2.07540 2.08134 2.12641 2.13762 2.03659 2.10756 2.07957 2.09782 2.10577 2.08479 2.07499 2.12339 2.10650 2.08370 2.09299 2.10184 2.08603 2.09529 2.08609 2.09776 2.09932 -0.05129 3.08671 -1.42109 0.72583 2.76128 0.73992 -2.44858 0.64159 -2.55691 0.05033 2.62387 -2.46495 0.10858 -2.49733 0.04425 0.00156 2.54314 -1.45435 0.64806 2.75268 -2.65568 -0.55328 1.55134 1.08551 -3.09526 -0.99065 1.52623 -2.68806 -0.57941 2.74494 -1.46935 0.63930 -1.02394 1.04496 -3.12958 2.35591 -0.13550 -0.12170 -2.61312 2.10571 -1.03302 -2.92643 0.21803 -0.46043 2.68403 2.34454 -0.80077 -2.71693 0.42094 -0.20558 2.93229 -0.00265 3.13071 3.13614 -0.01369 -0.05948 3.08358 -2.20078 0.94228 1.97758 -1.16255 3.11219 -0.00944 -0.03087 3.13068 -3.14146 -0.00726 0.00156 3.13577 3.13142 0.03832 -0.02983 -3.12293 0.02112 -3.14016 -3.11309 0.00881 -3.11065 0.03957 -0.01570 3.13452 -0.01404 3.11870 -3.13601 -0.00327 3.08558 -0.06374 0.00315 3.13701 -3.08292 0.05406 0.00281 3.13979 -0.00643 3.13504 -3.14026 0.00121 -0.00559 -3.14011 3.14075 0.00623 0.00372 3.13857 -3.13776 -0.00291 0.00236 -3.13248 3.13685 0.00201 -0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 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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:3.6711,-.6032,1.6674;4.3476,-1.6734,-.9758;-1.6143,2.4123,-.9747;-.8725,2.2198,1.1545;-2.8644,-2.4507,-.4446;1.9108,2.8466,-.1829;1.7783,1.3587,.0726;.6752,2.095,-.6817;2.8728,3.3335,-1.2515;1.8101,3.7777,1.01;2.5981,.3597,-.6382;-.6498,2.244,-.0328;3.4226,-.5096,-.0582;-2.9738,2.5026,-.5088;-3.5987,1.1513,-.2325;-2.9147,-.0312,-.4908;-4.8941,1.099,.2928;-3.5085,-1.257,-.1909;-5.4901,-.1312,.5554;-4.7988,-1.3194,.3236;-1.5165,-2.5793,-.1548;-.93,-1.9836,.963;-.7703,-3.3975,-.9996;.4183,-2.2135,1.2253;.576,-3.6242,-.7206;1.1758,-3.0333,.3903;1.5148,1.1063,1.0933;.624,1.9429,-1.7531;3.8869,3.3942,-.845;2.902,2.6792,-2.1244;2.584,4.3328,-1.5899;2.7993,3.8977,1.462;1.4634,4.7667,.6933;1.1244,3.403,1.7684;2.5393,.3168,-1.7197;-3.009,3.1214,.3907;-3.5029,3.014,-1.3146;-1.9167,-.0141,-.9061;-5.4323,2.0177,.5021;-6.4947,-.1681,.9612;-5.2357,-2.286,.5405;-1.5174,-1.3459,1.6113;-1.2564,-3.8458,-1.8576;.879,-1.7481,2.0886;1.1582,-4.2597,-1.3782;2.2241,-3.2042,.6002; 0.2363248 0.1338997 0.0955749 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= 1.02D-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= 718 717 717 717 718 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69052507341 -1958.69052507 1 1.952116114396e+03 -9.873033578913e+03 3.328042254940e+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 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= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.04% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 3.24D+02 6.38D+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= 6.66D+01 1.38D+00. 138 vectors produced by pass 2 Test12= 6.18D-14 1.00D-09 XBig12= 5.78D-01 5.22D-02. 138 vectors produced by pass 3 Test12= 6.18D-14 1.00D-09 XBig12= 2.56D-03 3.84D-03. 138 vectors produced by pass 4 Test12= 6.18D-14 1.00D-09 XBig12= 7.10D-06 2.12D-04. 132 vectors produced by pass 5 Test12= 6.18D-14 1.00D-09 XBig12= 1.28D-08 6.23D-06. 51 vectors produced by pass 6 Test12= 6.18D-14 1.00D-09 XBig12= 1.53D-11 1.99D-07. 3 vectors produced by pass 7 Test12= 6.18D-14 1.00D-09 XBig12= 2.00D-14 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.36D-15 Solved reduced A of dimension 876 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.279 -31.962 285.453 -6.256 10.627 212.852 463.006 -54.226 423.045 -5.394 24.066 381.484 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128966.300S 2023-05-11T03:37:43.000 -101.57596 -101.57384 -19.18031 -19.16660 -19.12210 -10.31490 -10.29363 -10.24520 -10.24368 -10.23997 -10.21850 -10.20906 -10.20866 -10.20725 -10.19878 -10.18666 -10.18138 -10.18093 -10.17989 -10.17966 -10.17936 -10.17868 -10.17706 -10.17634 -10.17202 -10.17035 -9.49058 -9.48834 -7.25538 -7.25328 -7.24528 -7.24492 -7.24291 -7.24271 -1.12052 -1.08610 -1.03567 -0.92908 -0.90296 -0.87488 -0.85835 -0.84701 -0.79643 -0.78083 -0.76869 -0.75551 -0.75350 -0.73900 -0.72205 -0.70766 -0.66271 -0.64379 -0.62238 -0.61271 -0.59571 -0.58797 -0.57093 -0.56150 -0.55342 -0.52674 -0.51796 -0.50575 -0.49741 -0.49293 -0.48698 -0.48020 -0.47953 -0.47221 -0.46244 -0.45302 -0.44852 -0.44613 -0.44425 -0.43074 -0.42700 -0.41736 -0.41514 -0.41166 -0.40958 -0.40484 -0.39820 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1.69784 1.70532 1.71889 1.72420 1.72562 1.73290 1.74069 1.74830 1.75454 1.75944 1.76322 1.77092 1.78889 1.79165 1.79926 1.80776 1.81531 1.83240 1.83770 1.84945 1.85931 1.86176 1.87688 1.88195 1.89696 1.90083 1.90978 1.91044 1.92126 1.92719 1.93574 1.93952 1.94416 1.95154 1.95796 1.96260 1.97216 1.98371 1.98781 1.99264 2.00118 2.00462 2.01003 2.01400 2.02137 2.02950 2.03146 2.04256 2.05181 2.07196 2.07535 2.08334 2.09391 2.09826 2.11144 2.12344 2.13819 2.15166 2.15350 2.16357 2.18578 2.19951 2.22600 2.23024 2.24088 2.25856 2.26910 2.27977 2.28197 2.29999 2.30794 2.32550 2.33986 2.34546 2.34687 2.35142 2.36820 2.38949 2.39767 2.40553 2.41574 2.42112 2.43905 2.44995 2.46391 2.47673 2.48315 2.49352 2.50400 2.50901 2.51509 2.52219 2.52989 2.53784 2.54679 2.55225 2.57019 2.60633 2.61063 2.62271 2.62983 2.64221 2.64697 2.65543 2.66102 2.66627 2.66752 2.67961 2.70569 2.71181 2.71593 2.71709 2.73253 2.73577 2.74276 2.75096 2.75861 2.76533 2.77148 2.77622 2.78838 2.79575 2.79799 2.80667 2.81273 2.81568 2.82846 2.84048 2.84162 2.84815 2.86024 2.86462 2.86971 2.88686 2.89319 2.89766 2.91517 2.92262 2.93211 2.94108 2.94923 2.95367 2.97012 2.98250 2.99394 2.99817 3.00905 3.02560 3.04561 3.05806 3.07783 3.08902 3.10937 3.11039 3.11392 3.12012 3.15252 3.15706 3.17256 3.17756 3.18607 3.20301 3.21077 3.23394 3.24529 3.28055 3.28339 3.29992 3.35854 3.37653 3.38300 3.38655 3.40488 3.42020 3.46564 3.47574 3.53298 3.55205 3.56283 3.58316 3.61193 3.62103 3.64221 3.64721 3.66459 3.69261 3.71233 3.73800 3.77759 3.78930 3.81403 3.83176 3.84053 3.84640 3.93822 3.99376 4.00287 4.03524 4.04501 4.11168 4.13418 4.14482 4.16289 4.18095 4.18885 4.21645 4.25582 4.29838 4.31286 4.52619 4.54800 4.84720 4.85584 5.10608 5.14057 5.15740 5.28808 5.42592 5.44979 5.67332 5.89409 5.90102 9.78957 9.80959 23.53802 23.59678 23.63118 23.79188 23.83729 23.86735 23.88533 23.94866 23.95842 23.96815 23.96887 23.97949 23.98500 23.99760 24.07662 24.08048 24.09844 24.10765 24.18763 24.19007 24.20226 25.93620 25.98562 26.00336 26.12126 26.61919 26.71896 49.93140 49.99020 50.03646 215.78596 215.80890 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 0.078200 0.244341 0.108752 -0.156550 0.029674 0.422198 0.739768 -0.123669 -0.421498 -0.508004 -1.344329 -1.011023 0.134744 0.010060 0.422593 0.715386 -0.274909 -1.031959 -0.102386 -0.151834 -0.874461 0.289710 0.038614 0.159930 -0.477091 0.142375 0.174473 0.163599 0.150284 0.127976 0.153242 0.146303 0.143189 0.169717 0.155658 0.193754 0.183270 0.142099 0.117676 0.130184 0.128310 0.146493 0.126814 0.137674 0.128733 0.121920 -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 0.078200 0.244341 0.108752 -0.156550 0.029674 0.422198 0.914241 0.039930 0.010003 -0.048794 -1.188671 -1.011023 0.134744 0.387084 0.422593 0.857486 -0.157234 -1.031959 0.027797 -0.023524 -0.874461 0.436203 0.165428 0.297604 -0.348358 0.264295 -0.00000 -9.56934686e-02 1.07554593e+00 -5.81533441e-01 3.33278675e+02 -3.19623381e+01 2.85452868e+02 -6.25622927e+00 1.06274646e+01 2.12851912e+02 -2.7799 -0.8450 -0.0020 -0.0010 -0.0008 2.5746 11.8994 21.4308 23.9237 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 11.8959 21.4288 23.9229 39.7886 41.5927 48.0832 71.8411 74.5204 79.7058 89.1242 138.1798 155.9393 177.3025 187.5019 202.9338 209.0590 230.6072 234.9453 248.7026 267.9539 288.4775 319.5489 321.8099 327.1958 356.0885 381.9852 394.0953 406.4631 422.9227 445.9676 450.2202 472.1438 497.3280 508.3252 544.3184 549.1079 583.3436 608.8762 627.3401 639.4023 643.5073 670.9004 703.0678 708.8433 731.2933 739.1708 767.5748 780.4435 799.2638 832.2118 840.2490 845.7993 864.5360 880.3733 887.2651 912.4372 922.5137 930.7543 953.9018 981.3572 982.2606 984.1722 985.6325 994.9915 1006.3605 1015.9297 1016.4319 1020.4819 1033.2666 1045.8256 1059.2577 1078.3385 1103.4392 1105.4340 1117.0441 1140.2877 1164.2120 1172.2605 1181.2014 1186.6628 1194.1312 1197.2537 1231.2740 1250.8574 1269.3640 1304.7703 1306.8786 1308.7564 1317.3478 1329.6061 1351.1543 1353.0795 1379.4954 1398.2274 1418.0746 1431.7537 1457.6738 1473.2331 1480.3214 1486.7735 1488.0028 1492.9379 1511.8137 1515.2463 1518.0968 1521.7508 1625.5922 1627.9068 1643.1153 1648.6217 1676.1172 1778.9628 3020.5164 3025.2950 3055.2048 3074.6376 3082.7322 3101.3189 3103.8372 3133.6819 3157.5094 3160.4327 3166.2178 3168.6960 3176.4616 3177.6241 3177.8838 3191.1810 3195.6347 3198.7373 3201.6423 3208.1794 6.6558 4.2332 6.8704 7.5122 4.3147 6.5726 8.0620 7.0897 7.6286 5.7487 3.5054 4.2427 4.4564 2.3132 5.0970 1.3581 4.9661 3.3883 1.8186 3.5016 4.3944 3.2154 4.8029 5.9049 3.8004 5.9675 3.3003 3.8238 3.0004 3.4637 3.1771 5.0812 3.3659 4.1441 3.8668 3.4295 7.7318 5.7829 5.5855 5.6628 6.6382 4.0990 2.3944 2.3182 3.8134 3.7990 3.9863 1.7189 1.7231 4.2233 1.4314 3.4953 3.4194 1.9180 1.4086 1.4985 1.5078 3.1362 3.4544 1.7537 1.4142 2.2355 1.3455 1.5782 1.2875 5.8049 5.9382 1.6510 2.1517 2.0573 2.0729 1.7342 1.5157 1.5815 1.8687 1.8331 2.0388 1.8174 3.0125 1.1476 1.1934 1.2422 3.2328 2.1124 4.1702 2.1565 1.3173 1.2372 2.0494 2.4002 1.8033 2.3786 1.4283 1.5350 1.3047 1.2492 2.0728 2.5076 1.1587 2.3005 1.0454 1.0496 1.0804 1.1033 2.2831 2.3839 6.0604 5.6505 6.2571 5.6330 7.9209 11.0543 1.0388 1.0371 1.0575 1.1012 1.1016 1.1077 1.1004 1.0976 1.0877 1.0898 1.0878 1.0867 1.0880 1.0882 1.0920 1.0920 1.0935 1.0948 1.0974 1.0900 0.0006 0.0011 0.0023 0.0070 0.0044 0.0090 0.0245 0.0232 0.0286 0.0269 0.0394 0.0608 0.0825 0.0479 0.1237 0.0350 0.1556 0.1102 0.0663 0.1481 0.2155 0.1934 0.2931 0.3725 0.2839 0.5130 0.3020 0.3722 0.3162 0.4059 0.3794 0.6674 0.4905 0.6309 0.6750 0.6093 1.5502 1.2632 1.2951 1.3641 1.6196 1.0870 0.6973 0.6863 1.2015 1.2229 1.3837 0.6168 0.6486 1.7233 0.5954 1.4732 1.5058 0.8759 0.6533 0.7350 0.7560 1.6008 1.8519 0.9951 0.8039 1.2758 0.7702 0.9206 0.7683 3.5300 3.6146 1.0130 1.3535 1.3258 1.3704 1.1881 1.0873 1.1387 1.3738 1.4043 1.6282 1.4715 2.4764 0.9521 1.0026 1.0491 2.8876 1.9473 3.9590 2.1630 1.3256 1.2485 2.0954 2.5001 1.9396 2.5657 1.6015 1.7681 1.5458 1.5088 2.5950 3.2066 1.4960 2.9961 1.3637 1.3784 1.4549 1.4925 3.1000 3.2526 9.4357 8.8226 9.9532 9.0206 13.1110 20.6117 5.5840 5.5925 5.8156 6.1335 6.1681 6.2773 6.2459 6.3506 6.3895 6.4132 6.4249 6.4288 6.4680 6.4740 6.4976 6.5519 6.5795 6.5999 6.6279 6.6102 0.2045 0.1729 0.2373 0.4002 0.1092 1.8691 0.0949 0.6044 0.6638 0.2124 0.8806 1.1400 0.4853 0.3104 1.3605 0.4818 0.8413 0.5530 0.3144 1.5519 1.9207 13.9420 1.2056 3.1414 5.6989 3.9527 1.2941 1.9804 0.3141 2.5614 8.4281 5.5548 13.1801 4.7515 3.4551 10.5286 0.2634 3.7276 1.0132 0.2389 14.2196 1.0795 24.7183 25.1896 3.1921 1.3315 6.5754 97.2258 26.6345 25.0550 8.8803 20.5428 77.7981 51.8148 8.0686 5.9032 3.5000 16.9707 17.1656 8.5678 2.0072 11.6071 0.6821 9.2198 0.6946 0.7289 0.6141 15.0574 3.8827 5.5741 6.6200 23.0427 7.8959 5.8472 13.9657 113.9778 52.0478 9.7489 260.1782 9.6801 5.4713 74.3444 141.1856 62.0756 297.8575 25.5504 15.9710 18.0379 34.5577 17.6822 5.5434 0.4498 59.7216 37.3149 13.5885 10.2884 63.8307 19.9430 44.1362 15.7598 2.1707 8.6938 7.3281 2.6744 137.7939 15.5101 90.7974 52.6736 9.1523 31.9545 15.1465 157.4640 20.2320 51.1808 23.2880 12.2478 29.6033 4.6962 23.3552 3.9685 5.6193 0.4856 1.9909 6.0045 2.3575 4.0712 18.4267 8.6880 7.2508 5.2151 2.9468 1.9966 0.04 -0.01 -0.11 -0.12 -0.05 -0.13 -0.02 0.06 0.03 -0.02 0.02 0.03 0.09 0.02 -0.03 0.01 -0.03 0.07 -0.05 -0.03 -0.01 -0.02 0.04 0.03 0.03 -0.01 0.09 0.04 -0.08 0.11 -0.09 -0.03 -0.05 -0.02 0.04 0.03 -0.06 -0.03 -0.09 -0.02 0.02 0.03 -0.01 0.00 -0.03 0.04 0.02 -0.00 -0.04 -0.03 -0.11 0.05 0.01 -0.06 -0.03 -0.05 -0.16 0.02 -0.03 -0.14 0.07 0.04 0.06 -0.01 0.04 0.09 0.13 0.04 0.11 -0.02 0.05 0.18 0.11 0.04 0.20 0.03 0.05 0.24 -0.06 -0.07 -0.02 -0.02 0.09 0.02 0.03 -0.07 0.10 0.01 0.02 0.06 0.06 0.01 0.13 0.04 -0.14 0.12 0.08 -0.05 0.15 0.02 -0.09 0.09 -0.15 -0.04 -0.05 -0.03 -0.02 0.06 -0.02 0.05 0.05 0.06 0.05 0.06 -0.07 -0.05 -0.14 -0.05 -0.08 -0.23 0.02 -0.04 -0.18 -0.05 0.05 0.05 0.19 0.03 0.08 -0.08 0.06 0.21 0.16 0.04 0.24 0.02 0.05 0.31 0.01 0.03 -0.01 -0.02 0.01 -0.01 -0.00 0.02 -0.10 -0.10 0.01 -0.08 0.03 0.02 -0.05 -0.02 -0.03 0.08 -0.07 -0.04 0.01 -0.01 0.02 -0.01 0.04 -0.01 0.15 -0.05 -0.08 0.12 -0.06 -0.03 -0.00 -0.04 0.02 -0.06 -0.03 -0.00 -0.01 -0.02 0.01 -0.15 0.02 0.02 -0.05 -0.01 0.02 -0.10 0.08 0.02 0.10 0.03 0.02 -0.01 0.11 0.02 0.18 0.09 0.02 0.13 0.02 0.00 -0.03 0.03 0.07 -0.08 -0.00 -0.09 0.04 0.03 0.04 -0.05 -0.01 -0.11 0.06 0.00 -0.04 0.01 -0.12 -0.08 -0.02 0.03 0.07 -0.02 0.03 -0.05 0.20 0.07 0.02 0.13 0.09 0.01 0.18 -0.07 -0.13 0.17 -0.01 -0.06 0.15 -0.09 -0.10 0.07 -0.08 -0.04 -0.00 -0.07 0.09 -0.21 -0.01 -0.08 -0.21 -0.05 0.01 -0.21 0.10 0.02 0.15 0.15 0.03 0.29 0.12 0.02 0.20 0.06 0.14 -0.12 -0.02 -0.14 0.07 0.04 0.09 -0.09 -0.03 -0.18 0.11 -0.00 -0.06 0.03 0.12 0.00 -0.04 0.14 0.07 -0.07 0.02 -0.07 -0.05 -0.04 -0.11 -0.04 -0.09 -0.04 0.22 -0.01 -0.05 0.09 0.01 -0.06 0.01 0.02 -0.04 0.01 0.02 0.01 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/gas/CONF4/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Permethrin CONF4 gas 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 2634.2410850218 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 -0.0564005185 0.000000 2.930766 0.000000 6.633958 7.227560 0.000000 5.373717 6.851637 2.262896 0.000000 7.112338 7.273184 5.048976 5.323350 0.000000 4.292210 5.195818 3.638977 3.150917 7.136633 0.000000 3.158367 4.110235 3.703620 2.989811 6.027734 1.515398 0.000000 4.666246 5.270070 2.329915 2.404720 5.766097 1.529842 1.525732 0.000000 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4.290026 0.000000 3.161923 3.055596 6.982725 6.270245 5.248943 6.109248 4.614907 5.667761 6.825771 7.006178 3.791391 6.192185 3.021751 7.798387 7.319074 6.137238 8.323484 6.105673 8.303886 7.276614 3.866818 3.401430 3.400445 2.152436 2.153360 1.082616 4.396199 5.881387 6.956434 6.518978 7.856999 7.177109 8.007697 6.799238 4.228344 8.212326 8.667820 5.439816 9.268097 9.239291 7.516303 4.298197 4.308829 2.478864 2.482735 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 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0.2363248 0.1338997 0.0955749 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= 1.02D-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= 721 721 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69052507386 -1958.69052507347 0.000000000387 -1958.69052507328 0.000000000196 -1958.69052507 3 1.952116114161e+03 -9.873033578926e+03 3.328042255189e+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. PT1807.500S 2023-05-11T03:41:33.000 -101.57596 -101.57384 -19.18031 -19.16660 -19.12210 -10.31490 -10.29363 -10.24520 -10.24368 -10.23997 -10.21850 -10.20906 -10.20866 -10.20725 -10.19878 -10.18666 -10.18138 -10.18093 -10.17989 -10.17966 -10.17936 -10.17868 -10.17706 -10.17634 -10.17202 -10.17035 -9.49058 -9.48834 -7.25538 -7.25328 -7.24528 -7.24492 -7.24291 -7.24271 -1.12052 -1.08610 -1.03567 -0.92908 -0.90296 -0.87488 -0.85835 -0.84701 -0.79643 -0.78083 -0.76869 -0.75551 -0.75350 -0.73900 -0.72205 -0.70766 -0.66271 -0.64379 -0.62238 -0.61271 -0.59571 -0.58797 -0.57093 -0.56150 -0.55342 -0.52674 -0.51796 -0.50575 -0.49741 -0.49293 -0.48698 -0.48020 -0.47953 -0.47221 -0.46244 -0.45302 -0.44852 -0.44613 -0.44425 -0.43074 -0.42700 -0.41736 -0.41514 -0.41166 -0.40958 -0.40484 -0.39820 -0.39142 -0.38411 -0.37955 -0.37071 -0.36618 -0.36423 -0.36200 -0.35154 -0.34744 -0.33981 -0.33369 -0.33094 -0.32445 -0.32163 -0.30673 -0.29292 -0.26762 -0.25962 -0.25732 -0.25227 -0.22778 -0.03408 -0.02849 -0.02431 -0.02091 -0.01352 -0.01169 -0.00574 -0.00383 0.00449 0.00889 0.01182 0.01580 0.01879 0.02294 0.03116 0.03355 0.03606 0.03761 0.04059 0.04868 0.04886 0.05344 0.05439 0.05817 0.06166 0.06361 0.06777 0.07110 0.07675 0.08058 0.08274 0.08535 0.08740 0.09138 0.09641 0.09728 0.10118 0.10586 0.10851 0.11098 0.11411 0.11545 0.11803 0.11956 0.12332 0.12440 0.12593 0.12878 0.12977 0.13312 0.13788 0.13930 0.14138 0.14478 0.14749 0.14898 0.15015 0.15506 0.15661 0.15821 0.16259 0.16364 0.16710 0.16878 0.17008 0.17196 0.17947 0.18099 0.18426 0.18621 0.18783 0.19186 0.19454 0.19553 0.19761 0.20017 0.20173 0.20500 0.20757 0.21019 0.21347 0.21434 0.21560 0.21732 0.22152 0.22384 0.22703 0.22789 0.22982 0.23231 0.23380 0.23525 0.23849 0.23956 0.24251 0.24587 0.24851 0.25064 0.25348 0.25723 0.25760 0.25940 0.26097 0.26507 0.26583 0.27079 0.27151 0.27586 0.27634 0.27747 0.28217 0.28340 0.28557 0.28713 0.29448 0.29527 0.29795 0.29931 0.30088 0.30600 0.30874 0.31193 0.31631 0.31985 0.32262 0.32557 0.32834 0.33062 0.33454 0.33882 0.34210 0.34691 0.35209 0.35316 0.35803 0.36278 0.36593 0.36709 0.37240 0.37958 0.38463 0.38592 0.38935 0.39154 0.39546 0.40295 0.40818 0.40944 0.42008 0.42202 0.44034 0.44466 0.44634 0.45893 0.46132 0.46763 0.47189 0.47600 0.47799 0.48465 0.49379 0.49683 0.49731 0.50986 0.51198 0.51644 0.52237 0.52835 0.53118 0.53858 0.54450 0.54762 0.55009 0.55411 0.56196 0.57098 0.57372 0.57638 0.58023 0.58362 0.58950 0.59507 0.59707 0.60103 0.60794 0.61328 0.61791 0.62088 0.62551 0.63311 0.63661 0.64282 0.64670 0.64950 0.65510 0.66030 0.66523 0.66828 0.67341 0.67924 0.68345 0.68628 0.68756 0.69339 0.69771 0.70016 0.70194 0.70374 0.71144 0.71320 0.71607 0.71724 0.72249 0.72712 0.73458 0.74134 0.74351 0.74831 0.74978 0.75224 0.75677 0.75819 0.76502 0.76613 0.77414 0.77712 0.78300 0.78741 0.79552 0.79814 0.80656 0.81046 0.81526 0.81744 0.82450 0.82606 0.83697 0.83997 0.84621 0.85270 0.85934 0.86463 0.87182 0.87788 0.88567 0.89234 0.89480 0.90218 0.90450 0.91032 0.92232 0.92801 0.93643 0.93832 0.94298 0.95123 0.95843 0.96060 0.96573 0.97192 0.98016 0.98690 0.99052 0.99827 1.01636 1.02002 1.02411 1.03069 1.03593 1.03834 1.04522 1.05353 1.05825 1.06322 1.07775 1.08254 1.08653 1.08722 1.09798 1.10352 1.10669 1.11949 1.13068 1.13416 1.14776 1.15183 1.15908 1.16606 1.18045 1.18819 1.20093 1.21392 1.21568 1.23145 1.23994 1.26238 1.28650 1.28820 1.30106 1.30515 1.31100 1.31656 1.33076 1.34231 1.34917 1.35594 1.36634 1.38035 1.39377 1.40392 1.41535 1.41953 1.43014 1.44188 1.44983 1.46658 1.47168 1.47308 1.48164 1.48786 1.50075 1.51437 1.51618 1.52350 1.53241 1.54020 1.54417 1.54943 1.55394 1.56031 1.56912 1.58214 1.58320 1.58850 1.59299 1.59580 1.60578 1.60847 1.62379 1.63064 1.63686 1.63776 1.65661 1.66036 1.66737 1.67233 1.67367 1.67987 1.68761 1.69395 1.69784 1.70532 1.71889 1.72420 1.72562 1.73290 1.74069 1.74830 1.75454 1.75944 1.76322 1.77092 1.78889 1.79165 1.79926 1.80776 1.81531 1.83240 1.83770 1.84945 1.85931 1.86176 1.87688 1.88195 1.89696 1.90083 1.90978 1.91044 1.92126 1.92719 1.93574 1.93952 1.94416 1.95154 1.95796 1.96260 1.97216 1.98371 1.98781 1.99264 2.00118 2.00462 2.01003 2.01400 2.02137 2.02950 2.03146 2.04256 2.05181 2.07196 2.07535 2.08334 2.09391 2.09826 2.11144 2.12344 2.13819 2.15166 2.15350 2.16357 2.18578 2.19951 2.22600 2.23024 2.24088 2.25856 2.26910 2.27977 2.28197 2.29999 2.30794 2.32550 2.33986 2.34546 2.34687 2.35142 2.36820 2.38949 2.39767 2.40553 2.41574 2.42112 2.43905 2.44995 2.46391 2.47673 2.48315 2.49352 2.50400 2.50901 2.51509 2.52219 2.52989 2.53784 2.54679 2.55225 2.57019 2.60633 2.61063 2.62271 2.62983 2.64221 2.64697 2.65543 2.66102 2.66627 2.66752 2.67961 2.70569 2.71181 2.71593 2.71709 2.73253 2.73577 2.74276 2.75096 2.75861 2.76533 2.77148 2.77622 2.78838 2.79575 2.79799 2.80667 2.81273 2.81568 2.82846 2.84048 2.84162 2.84815 2.86024 2.86462 2.86971 2.88686 2.89319 2.89766 2.91517 2.92262 2.93211 2.94108 2.94923 2.95367 2.97012 2.98250 2.99394 2.99817 3.00905 3.02560 3.04561 3.05806 3.07783 3.08902 3.10937 3.11039 3.11392 3.12012 3.15252 3.15706 3.17256 3.17756 3.18607 3.20301 3.21077 3.23394 3.24529 3.28055 3.28339 3.29992 3.35854 3.37653 3.38300 3.38655 3.40488 3.42020 3.46564 3.47574 3.53298 3.55205 3.56283 3.58316 3.61193 3.62103 3.64221 3.64721 3.66459 3.69261 3.71233 3.73800 3.77759 3.78930 3.81403 3.83176 3.84053 3.84640 3.93822 3.99376 4.00287 4.03524 4.04501 4.11168 4.13418 4.14482 4.16289 4.18095 4.18885 4.21645 4.25582 4.29838 4.31285 4.52619 4.54800 4.84720 4.85584 5.10608 5.14057 5.15740 5.28808 5.42592 5.44979 5.67332 5.89409 5.90102 9.78957 9.80959 23.53802 23.59678 23.63118 23.79188 23.83729 23.86735 23.88533 23.94866 23.95842 23.96815 23.96887 23.97949 23.98500 23.99760 24.07662 24.08048 24.09844 24.10765 24.18763 24.19007 24.20226 25.93620 25.98562 26.00336 26.12126 26.61919 26.71896 49.93140 49.99020 50.03646 215.78596 215.80890 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 0.078200 0.244341 0.108752 -0.156550 0.029674 0.422198 0.739768 -0.123669 -0.421498 -0.508004 -1.344329 -1.011023 0.134744 0.010060 0.422593 0.715386 -0.274909 -1.031959 -0.102386 -0.151834 -0.874461 0.289710 0.038614 0.159930 -0.477091 0.142375 0.174473 0.163599 0.150284 0.127976 0.153242 0.146303 0.143189 0.169717 0.155658 0.193754 0.183270 0.142099 0.117676 0.130184 0.128310 0.146493 0.126814 0.137674 0.128733 0.121920 -0.00000 -0.2432 2.7338 -1.4781 3.1173 -162.1123 -162.8184 -167.8616 -1.4683 -3.9070 -1.3526 2.1518 1.4457 -3.5975 -1.4683 -3.9070 -1.3526 -73.9547 44.7663 -2.1861 13.8658 38.7207 19.5897 24.5709 -7.0295 -22.3256 6.8917 -8702.6508 -5011.9128 -970.0270 -85.5318 -156.4258 -112.4260 77.3530 35.8589 10.1168 -2214.7419 -1683.3115 -1007.6970 -19.0238 -7.8578 -9.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Permethrin CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.6905251 RMSD=3.151e-10 Dipole=-0.2765992,-1.0810867,0.5088038 Quadrupole=2.0341571,0.9109052,-2.9450623,0.7210515,2.677136,-1.2519824 PG=C01 [X(C21H20Cl2O3)] 0 3.6465812341 0.0413291912 -1.754899189 0 4.53693039 0.7831714118 0.9370031459 0 -2.0530105562 -2.1823307611 0.81013365 0 -1.3173376389 -1.9702872088 -1.319308182 0 -2.4304009706 2.849868636 0.6467126028 0 1.3289056101 -3.1701871898 -0.1003273236 0 1.4581918629 -1.6677303252 -0.2497915864 0 0.252441036 -2.2513685096 0.4805438162 0 2.2038223932 -3.893969898 0.9072159749 0 1.0492383854 -3.9809702257 -1.3511579546 0 2.4510794985 -0.8817518889 0.5063140536 0 -1.0866343968 -2.118545894 -0.1425840104 0 3.4085014953 -0.1312088829 -0.0338959292 0 -3.4131132019 -1.9989500203 0.3744259815 0 -3.7928965825 -0.5426846891 0.2075437653 0 -2.9071824995 0.4797375112 0.5284923093 0 -5.0654857642 -0.2263007331 -0.279253614 0 -3.2787525532 1.8091192105 0.3286555936 0 -5.4380640937 1.1050267921 -0.4415915437 0 -4.5444418034 2.1337575359 -0.1468607039 0 -1.0850232081 2.7605624549 0.331688147 0 -0.6280897803 2.1531784316 -0.8390803288 0 -0.1946863658 3.3721893222 1.2110397801 0 0.7360020064 2.1612539899 -1.1196845277 0 1.1665977571 3.3786388079 0.9134442036 0 1.6376390562 2.7731356078 -0.2503745552 0 1.2298175084 -1.3001917557 -1.243665151 0 0.2432709254 -2.1701553516 1.5608116171 0 3.1856880208 -4.1021914376 0.4714510278 0 2.3598595683 -3.3194245105 1.8218761646 0 1.7474161196 -4.8488242264 1.1837412818 0 1.9954477318 -4.2398054261 -1.8357118863 0 0.5373056674 -4.9139943632 -1.0940541892 0 0.4305286735 -3.4382248375 -2.0641540942 0 2.4152246105 -0.9071690925 1.5893993231 0 -3.5692356663 -2.5356223251 -0.5641132636 0 -4.0135237089 -2.4662906156 1.1567166443 0 -1.9224408687 0.2579965842 0.9156882168 0 -5.7604012225 -1.018815951 -0.5370528708 0 -6.4255625336 1.3467790142 -0.8178331362 0 -4.8064288955 3.1750978169 -0.2857261272 0 -1.3276132911 1.6767002679 -1.514084848 0 -0.5823731846 3.8358654031 2.1099472297 0 1.0955675747 1.6855318405 -2.0244160508 0 1.8607684133 3.8531644597 1.5977600402 0 2.6966773244 2.7721751446 -0.4750865058 Gaussian 16 11-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 geom=checkguess=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:3.6466,.0413,-1.7549;4.5369,.7832,.937;-2.053,-2.1823,.8101;-1.3173,-1.9703,-1.3193;-2.4304,2.8499,.6467;1.3289,-3.1702,-.1003;1.4582,-1.6677,-.2498;.2524,-2.2514,.4805;2.2038,-3.894,.9072;1.0492,-3.981,-1.3512;2.4511,-.8818,.5063;-1.0866,-2.1185,-.1426;3.4085,-.1312,-.0339;-3.4131,-1.999,.3744;-3.7929,-.5427,.2075;-2.9072,.4797,.5285;-5.0655,-.2263,-.2793;-3.2788,1.8091,.3287;-5.4381,1.105,-.4416;-4.5444,2.1338,-.1469;-1.085,2.7606,.3317;-.6281,2.1532,-.8391;-.1947,3.3722,1.211;.736,2.1613,-1.1197;1.1666,3.3786,.9134;1.6376,2.7731,-.2504;1.2298,-1.3002,-1.2437;.2433,-2.1702,1.5608;3.1857,-4.1022,.4715;2.3599,-3.3194,1.8219;1.7474,-4.8488,1.1837;1.9954,-4.2398,-1.8357;.5373,-4.914,-1.0941;.4305,-3.4382,-2.0642;2.4152,-.9072,1.5894;-3.5692,-2.5356,-.5641;-4.0135,-2.4663,1.1567;-1.9224,.258,.9157;-5.7604,-1.0188,-.5371;-6.4256,1.3468,-.8178;-4.8064,3.1751,-.2857;-1.3276,1.6767,-1.5141;-.5824,3.8359,2.1099;1.0956,1.6855,-2.0244;1.8608,3.8532,1.5978;2.6967,2.7722,-.4751; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/gas/CONF4/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF4 gas 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 2634.2410850218 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 -0.0564005185 0.000000 2.930766 0.000000 6.633958 7.227560 0.000000 5.373717 6.851637 2.262896 0.000000 7.112338 7.273184 5.048976 5.323350 0.000000 4.292210 5.195818 3.638977 3.150917 7.136633 0.000000 3.158367 4.110235 3.703620 2.989811 6.027734 1.515398 0.000000 4.666246 5.270070 2.329915 2.404720 5.766097 1.529842 1.525732 0.000000 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4.867067 2.138022 3.395628 1.083204 3.869491 2.167850 3.410127 6.396080 6.087325 8.938440 7.741957 9.039337 9.350393 9.385060 8.447572 5.634975 7.527802 7.238689 4.002897 7.575389 6.993591 4.900868 4.283805 0.000000 3.046919 4.628956 5.736600 4.436699 4.574173 5.228247 3.811188 4.741821 6.399495 5.706546 3.851357 4.772243 3.551391 6.297464 5.817532 4.898295 6.682759 4.968591 6.747641 5.961193 3.385542 2.143527 3.870109 1.083577 3.391560 2.150336 3.089036 5.333535 6.640459 6.437545 7.308556 5.996250 6.688122 5.166889 4.639316 6.458407 7.311638 4.448645 7.518647 7.624827 6.330514 2.476352 4.953017 0.000000 5.381407 4.125930 7.236382 7.247223 4.508351 7.245264 5.835734 6.410945 7.785411 8.410016 4.894809 6.883117 4.575261 7.972303 7.295212 5.937735 8.254587 5.674806 8.061276 6.857607 3.387389 3.875895 2.146109 3.392958 1.084129 2.152173 5.918520 6.236830 8.143198 7.193424 8.712570 8.792214 9.266094 8.283692 4.792522 8.658824 8.639290 5.263376 9.293861 8.987788 6.961237 4.958463 2.496312 4.290026 0.000000 3.161923 3.055596 6.982725 6.270245 5.248943 6.109248 4.614907 5.667761 6.825771 7.006178 3.791391 6.192185 3.021751 7.798387 7.319074 6.137238 8.323484 6.105673 8.303886 7.276614 3.866818 3.401430 3.400445 2.152436 2.153360 1.082616 4.396199 5.881387 6.956434 6.518978 7.856999 7.177109 8.007697 6.799238 4.228344 8.212326 8.667820 5.439816 9.268097 9.239291 7.516303 4.298197 4.308829 2.478864 2.482735 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:3.6711,-.6032,1.6674;4.3476,-1.6734,-.9758;-1.6143,2.4123,-.9747;-.8725,2.2198,1.1545;-2.8644,-2.4507,-.4446;1.9108,2.8466,-.1829;1.7783,1.3587,.0726;.6752,2.095,-.6817;2.8728,3.3335,-1.2515;1.8101,3.7777,1.01;2.5981,.3597,-.6382;-.6498,2.244,-.0328;3.4226,-.5096,-.0582;-2.9738,2.5026,-.5088;-3.5987,1.1513,-.2325;-2.9147,-.0312,-.4908;-4.8941,1.099,.2928;-3.5085,-1.257,-.1909;-5.4901,-.1312,.5554;-4.7988,-1.3194,.3236;-1.5165,-2.5793,-.1548;-.93,-1.9836,.963;-.7703,-3.3975,-.9996;.4183,-2.2135,1.2253;.576,-3.6242,-.7206;1.1758,-3.0333,.3903;1.5148,1.1063,1.0933;.624,1.9429,-1.7531;3.8869,3.3942,-.845;2.902,2.6792,-2.1244;2.584,4.3328,-1.5899;2.7993,3.8977,1.462;1.4634,4.7667,.6933;1.1244,3.403,1.7684;2.5393,.3168,-1.7197;-3.009,3.1214,.3907;-3.5029,3.014,-1.3146;-1.9167,-.0141,-.9061;-5.4323,2.0177,.5021;-6.4947,-.1681,.9612;-5.2357,-2.286,.5405;-1.5174,-1.3459,1.6113;-1.2564,-3.8458,-1.8576;.879,-1.7481,2.0886;1.1582,-4.2597,-1.3782;2.2241,-3.2042,.6002; 0.2363248 0.1338997 0.0955749 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= 1.02D-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= 721 721 721 721 721 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69052507385 -1958.69052507382 0.000000000032 -1958.69052507 2 1.952116114131e+03 -9.873033578414e+03 3.328042254706e+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 4.6697 265.51 0.0139 0.000 99 105 0.10736 100 105 -0.10156 102 103 -0.18744 102 104 0.64419 -1958.51891700 2 Singlet-A 4.7309 262.07 0.0060 0.000 102 103 0.67618 102 104 0.18394 3 Singlet-A 4.9266 251.66 0.1371 0.000 102 105 0.67066 102 106 -0.11141 4 Singlet-A 5.0756 244.27 0.0076 0.000 98 105 -0.17554 99 104 0.10032 99 110 0.14988 100 104 0.11443 101 104 0.10347 102 106 -0.26057 102 108 0.53938 5 Singlet-A 5.1135 242.46 0.0104 0.000 101 106 0.11380 102 106 0.60859 102 107 -0.13466 102 108 0.24046 6 Singlet-A 5.2527 236.04 0.0062 0.000 101 106 0.20896 102 107 0.63843 7 Singlet-A 5.2910 234.33 0.0084 0.000 100 106 -0.19771 101 103 -0.21531 101 105 0.22861 101 106 0.47248 102 106 -0.16508 102 107 -0.22330 8 Singlet-A 5.4202 228.74 0.0024 0.000 98 104 0.10114 98 105 -0.10843 99 104 0.15989 100 104 0.29948 100 105 0.11095 101 103 -0.21011 101 104 0.36250 101 106 -0.11190 102 108 -0.23477 102 109 0.12187 102 110 -0.22934 9 Singlet-A 5.4626 226.97 0.0588 0.000 99 103 0.15886 99 104 0.13092 100 103 0.18173 101 103 0.47962 101 106 0.11706 101 107 0.21091 102 109 0.22400 102 110 -0.17567 10 Singlet-A 5.5064 225.17 0.0306 0.000 98 105 -0.21732 99 105 -0.12530 100 103 -0.22564 100 104 0.15324 101 103 0.20286 101 104 0.12807 101 105 -0.11278 101 106 0.10214 101 107 0.14345 102 108 -0.12074 102 109 -0.24665 102 110 0.37183 PT56818.500S 2023-05-11T05:39:59.000 -101.57596 -101.57384 -19.18031 -19.16660 -19.12210 -10.31490 -10.29363 -10.24520 -10.24368 -10.23997 -10.21850 -10.20906 -10.20866 -10.20725 -10.19878 -10.18666 -10.18138 -10.18093 -10.17989 -10.17966 -10.17936 -10.17868 -10.17706 -10.17634 -10.17202 -10.17035 -9.49058 -9.48834 -7.25538 -7.25328 -7.24528 -7.24492 -7.24291 -7.24271 -1.12052 -1.08610 -1.03567 -0.92908 -0.90296 -0.87488 -0.85835 -0.84701 -0.79643 -0.78083 -0.76869 -0.75551 -0.75350 -0.73900 -0.72205 -0.70766 -0.66271 -0.64379 -0.62238 -0.61271 -0.59571 -0.58797 -0.57093 -0.56150 -0.55342 -0.52674 -0.51796 -0.50575 -0.49741 -0.49293 -0.48698 -0.48020 -0.47953 -0.47221 -0.46244 -0.45302 -0.44852 -0.44613 -0.44425 -0.43074 -0.42700 -0.41736 -0.41514 -0.41166 -0.40958 -0.40484 -0.39820 -0.39142 -0.38411 -0.37955 -0.37071 -0.36618 -0.36423 -0.36200 -0.35154 -0.34744 -0.33981 -0.33369 -0.33094 -0.32445 -0.32163 -0.30673 -0.29292 -0.26762 -0.25962 -0.25732 -0.25227 -0.22778 -0.03408 -0.02849 -0.02431 -0.02091 -0.01352 -0.01169 -0.00574 -0.00383 0.00449 0.00889 0.01182 0.01580 0.01879 0.02294 0.03116 0.03355 0.03606 0.03761 0.04059 0.04868 0.04886 0.05344 0.05439 0.05817 0.06166 0.06361 0.06777 0.07110 0.07675 0.08058 0.08274 0.08535 0.08740 0.09138 0.09641 0.09728 0.10118 0.10586 0.10851 0.11098 0.11411 0.11545 0.11803 0.11956 0.12332 0.12440 0.12593 0.12878 0.12977 0.13312 0.13788 0.13930 0.14138 0.14478 0.14749 0.14898 0.15015 0.15506 0.15661 0.15821 0.16259 0.16364 0.16710 0.16878 0.17008 0.17196 0.17947 0.18099 0.18426 0.18621 0.18783 0.19186 0.19454 0.19553 0.19761 0.20017 0.20173 0.20500 0.20757 0.21019 0.21347 0.21434 0.21560 0.21732 0.22152 0.22384 0.22703 0.22789 0.22982 0.23231 0.23380 0.23525 0.23849 0.23956 0.24251 0.24587 0.24851 0.25064 0.25348 0.25723 0.25760 0.25940 0.26097 0.26507 0.26583 0.27079 0.27151 0.27586 0.27634 0.27747 0.28217 0.28340 0.28557 0.28713 0.29448 0.29527 0.29795 0.29931 0.30088 0.30600 0.30874 0.31193 0.31631 0.31985 0.32262 0.32557 0.32834 0.33062 0.33454 0.33882 0.34210 0.34691 0.35209 0.35316 0.35803 0.36278 0.36593 0.36709 0.37240 0.37958 0.38463 0.38592 0.38935 0.39154 0.39546 0.40295 0.40818 0.40944 0.42008 0.42202 0.44034 0.44466 0.44634 0.45893 0.46132 0.46763 0.47189 0.47600 0.47799 0.48465 0.49379 0.49683 0.49731 0.50986 0.51198 0.51644 0.52237 0.52835 0.53118 0.53858 0.54450 0.54762 0.55009 0.55411 0.56196 0.57098 0.57372 0.57638 0.58023 0.58362 0.58950 0.59507 0.59707 0.60103 0.60794 0.61328 0.61791 0.62088 0.62551 0.63311 0.63661 0.64282 0.64670 0.64950 0.65510 0.66030 0.66523 0.66828 0.67341 0.67924 0.68345 0.68628 0.68756 0.69339 0.69771 0.70016 0.70194 0.70374 0.71144 0.71320 0.71607 0.71724 0.72249 0.72712 0.73458 0.74134 0.74351 0.74831 0.74978 0.75224 0.75677 0.75819 0.76502 0.76613 0.77414 0.77712 0.78300 0.78741 0.79552 0.79814 0.80656 0.81046 0.81526 0.81744 0.82450 0.82606 0.83697 0.83997 0.84621 0.85270 0.85934 0.86463 0.87182 0.87788 0.88567 0.89234 0.89480 0.90218 0.90450 0.91032 0.92232 0.92801 0.93643 0.93832 0.94298 0.95123 0.95843 0.96060 0.96573 0.97192 0.98016 0.98690 0.99052 0.99827 1.01636 1.02002 1.02411 1.03069 1.03593 1.03834 1.04522 1.05353 1.05825 1.06322 1.07775 1.08254 1.08653 1.08722 1.09798 1.10352 1.10669 1.11949 1.13068 1.13416 1.14776 1.15183 1.15908 1.16606 1.18045 1.18819 1.20093 1.21392 1.21568 1.23145 1.23994 1.26238 1.28650 1.28820 1.30106 1.30515 1.31100 1.31656 1.33076 1.34231 1.34917 1.35594 1.36634 1.38035 1.39377 1.40392 1.41535 1.41953 1.43014 1.44188 1.44983 1.46658 1.47168 1.47308 1.48164 1.48786 1.50075 1.51437 1.51618 1.52350 1.53241 1.54020 1.54417 1.54943 1.55394 1.56031 1.56912 1.58214 1.58320 1.58850 1.59299 1.59580 1.60578 1.60847 1.62379 1.63064 1.63686 1.63776 1.65661 1.66036 1.66737 1.67233 1.67367 1.67987 1.68761 1.69395 1.69784 1.70532 1.71889 1.72420 1.72562 1.73290 1.74069 1.74830 1.75454 1.75944 1.76322 1.77092 1.78889 1.79165 1.79926 1.80776 1.81531 1.83240 1.83770 1.84945 1.85931 1.86176 1.87688 1.88195 1.89696 1.90083 1.90978 1.91044 1.92126 1.92719 1.93574 1.93952 1.94416 1.95154 1.95796 1.96260 1.97216 1.98371 1.98781 1.99264 2.00118 2.00462 2.01003 2.01400 2.02137 2.02950 2.03146 2.04256 2.05181 2.07196 2.07535 2.08334 2.09391 2.09826 2.11144 2.12344 2.13819 2.15166 2.15350 2.16357 2.18578 2.19951 2.22600 2.23024 2.24088 2.25856 2.26910 2.27977 2.28197 2.29999 2.30794 2.32550 2.33986 2.34546 2.34687 2.35142 2.36820 2.38949 2.39767 2.40553 2.41574 2.42112 2.43905 2.44995 2.46391 2.47673 2.48315 2.49352 2.50400 2.50901 2.51509 2.52219 2.52989 2.53784 2.54679 2.55225 2.57019 2.60633 2.61063 2.62271 2.62983 2.64221 2.64697 2.65543 2.66102 2.66627 2.66752 2.67961 2.70569 2.71181 2.71593 2.71709 2.73253 2.73577 2.74276 2.75096 2.75861 2.76533 2.77148 2.77622 2.78838 2.79575 2.79799 2.80667 2.81273 2.81568 2.82846 2.84048 2.84162 2.84815 2.86024 2.86462 2.86971 2.88686 2.89319 2.89766 2.91517 2.92262 2.93211 2.94108 2.94923 2.95367 2.97012 2.98250 2.99394 2.99817 3.00905 3.02560 3.04561 3.05806 3.07783 3.08902 3.10937 3.11039 3.11392 3.12012 3.15252 3.15706 3.17256 3.17756 3.18607 3.20301 3.21077 3.23394 3.24529 3.28055 3.28339 3.29992 3.35854 3.37653 3.38300 3.38655 3.40488 3.42020 3.46564 3.47574 3.53298 3.55205 3.56283 3.58316 3.61193 3.62103 3.64221 3.64721 3.66459 3.69261 3.71233 3.73800 3.77759 3.78930 3.81403 3.83176 3.84053 3.84640 3.93822 3.99376 4.00287 4.03524 4.04501 4.11168 4.13418 4.14482 4.16289 4.18095 4.18885 4.21645 4.25582 4.29838 4.31285 4.52619 4.54800 4.84720 4.85584 5.10608 5.14057 5.15740 5.28808 5.42592 5.44979 5.67332 5.89409 5.90102 9.78957 9.80959 23.53802 23.59678 23.63118 23.79188 23.83729 23.86735 23.88533 23.94866 23.95842 23.96815 23.96887 23.97949 23.98500 23.99760 24.07662 24.08048 24.09844 24.10765 24.18763 24.19007 24.20226 25.93620 25.98562 26.00336 26.12126 26.61919 26.71896 49.93140 49.99020 50.03646 215.78596 215.80890 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 0.078200 0.244341 0.108752 -0.156550 0.029674 0.422198 0.739768 -0.123669 -0.421498 -0.508004 -1.344329 -1.011023 0.134744 0.010060 0.422593 0.715386 -0.274909 -1.031959 -0.102386 -0.151834 -0.874461 0.289710 0.038614 0.159930 -0.477091 0.142375 0.174473 0.163599 0.150284 0.127976 0.153242 0.146303 0.143189 0.169717 0.155658 0.193754 0.183270 0.142099 0.117676 0.130184 0.128310 0.146493 0.126814 0.137674 0.128733 0.121920 -0.00000 -0.2432 2.7338 -1.4781 3.1173 -162.1123 -162.8184 -167.8616 -1.4683 -3.9070 -1.3526 2.1518 1.4457 -3.5975 -1.4683 -3.9070 -1.3526 -73.9547 44.7663 -2.1861 13.8658 38.7207 19.5897 24.5709 -7.0295 -22.3256 6.8917 -8702.6508 -5011.9128 -970.0270 -85.5318 -156.4258 -112.4260 77.3530 35.8589 10.1168 -2214.7419 -1683.3115 -1007.6970 -19.0238 -7.8578 -9.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum Permethrin CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.6905251 RMSD=4.003e-09 PG=C01 [X(C21H20Cl2O3)] 0 3.6465812341 0.0413291912 -1.754899189 0 4.53693039 0.7831714118 0.9370031459 0 -2.0530105562 -2.1823307611 0.81013365 0 -1.3173376389 -1.9702872088 -1.319308182 0 -2.4304009706 2.849868636 0.6467126028 0 1.3289056101 -3.1701871898 -0.1003273236 0 1.4581918629 -1.6677303252 -0.2497915864 0 0.252441036 -2.2513685096 0.4805438162 0 2.2038223932 -3.893969898 0.9072159749 0 1.0492383854 -3.9809702257 -1.3511579546 0 2.4510794985 -0.8817518889 0.5063140536 0 -1.0866343968 -2.118545894 -0.1425840104 0 3.4085014953 -0.1312088829 -0.0338959292 0 -3.4131132019 -1.9989500203 0.3744259815 0 -3.7928965825 -0.5426846891 0.2075437653 0 -2.9071824995 0.4797375112 0.5284923093 0 -5.0654857642 -0.2263007331 -0.279253614 0 -3.2787525532 1.8091192105 0.3286555936 0 -5.4380640937 1.1050267921 -0.4415915437 0 -4.5444418034 2.1337575359 -0.1468607039 0 -1.0850232081 2.7605624549 0.331688147 0 -0.6280897803 2.1531784316 -0.8390803288 0 -0.1946863658 3.3721893222 1.2110397801 0 0.7360020064 2.1612539899 -1.1196845277 0 1.1665977571 3.3786388079 0.9134442036 0 1.6376390562 2.7731356078 -0.2503745552 0 1.2298175084 -1.3001917557 -1.243665151 0 0.2432709254 -2.1701553516 1.5608116171 0 3.1856880208 -4.1021914376 0.4714510278 0 2.3598595683 -3.3194245105 1.8218761646 0 1.7474161196 -4.8488242264 1.1837412818 0 1.9954477318 -4.2398054261 -1.8357118863 0 0.5373056674 -4.9139943632 -1.0940541892 0 0.4305286735 -3.4382248375 -2.0641540942 0 2.4152246105 -0.9071690925 1.5893993231 0 -3.5692356663 -2.5356223251 -0.5641132636 0 -4.0135237089 -2.4662906156 1.1567166443 0 -1.9224408687 0.2579965842 0.9156882168 0 -5.7604012225 -1.018815951 -0.5370528708 0 -6.4255625336 1.3467790142 -0.8178331362 0 -4.8064288955 3.1750978169 -0.2857261272 0 -1.3276132911 1.6767002679 -1.514084848 0 -0.5823731846 3.8358654031 2.1099472297 0 1.0955675747 1.6855318405 -2.0244160508 0 1.8607684133 3.8531644597 1.5977600402 0 2.6966773244 2.7721751446 -0.4750865058 Gaussian 16 11-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 geom=checkguess=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:3.6466,.0413,-1.7549;4.5369,.7832,.937;-2.053,-2.1823,.8101;-1.3173,-1.9703,-1.3193;-2.4304,2.8499,.6467;1.3289,-3.1702,-.1003;1.4582,-1.6677,-.2498;.2524,-2.2514,.4805;2.2038,-3.894,.9072;1.0492,-3.981,-1.3512;2.4511,-.8818,.5063;-1.0866,-2.1185,-.1426;3.4085,-.1312,-.0339;-3.4131,-1.999,.3744;-3.7929,-.5427,.2075;-2.9072,.4797,.5285;-5.0655,-.2263,-.2793;-3.2788,1.8091,.3287;-5.4381,1.105,-.4416;-4.5444,2.1338,-.1469;-1.085,2.7606,.3317;-.6281,2.1532,-.8391;-.1947,3.3722,1.211;.736,2.1613,-1.1197;1.1666,3.3786,.9134;1.6376,2.7731,-.2504;1.2298,-1.3002,-1.2437;.2433,-2.1702,1.5608;3.1857,-4.1022,.4715;2.3599,-3.3194,1.8219;1.7474,-4.8488,1.1837;1.9954,-4.2398,-1.8357;.5373,-4.914,-1.0941;.4305,-3.4382,-2.0642;2.4152,-.9072,1.5894;-3.5692,-2.5356,-.5641;-4.0135,-2.4663,1.1567;-1.9224,.258,.9157;-5.7604,-1.0188,-.5371;-6.4256,1.3468,-.8178;-4.8064,3.1751,-.2857;-1.3276,1.6767,-1.5141;-.5824,3.8359,2.1099;1.0956,1.6855,-2.0244;1.8608,3.8532,1.5978;2.6967,2.7722,-.4751; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin/gaussian/gas/CONF4/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Permethrin CONF4 gas 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 2634.2410850218 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 -0.0564005185 0.000000 2.930766 0.000000 6.633958 7.227560 0.000000 5.373717 6.851637 2.262896 0.000000 7.112338 7.273184 5.048976 5.323350 0.000000 4.292210 5.195818 3.638977 3.150917 7.136633 0.000000 3.158367 4.110235 3.703620 2.989811 6.027734 1.515398 0.000000 4.666246 5.270070 2.329915 2.404720 5.766097 1.529842 1.525732 0.000000 4.965379 5.226847 4.589091 4.588740 8.186773 1.518053 2.617398 2.586132 0.000000 4.805007 6.332197 4.186912 3.105566 7.922104 1.516628 2.594481 2.642260 2.537890 0.000000 2.719262 2.703375 4.697940 4.326520 6.146019 2.619966 1.474884 2.590468 3.048822 3.875631 0.000000 5.446829 6.419498 1.358537 1.208257 5.207095 2.634875 2.586671 1.482920 3.883467 3.080784 3.803439 0.000000 1.745939 1.747023 5.894710 5.231448 6.591118 3.683004 2.492231 3.836723 4.061442 4.703399 1.331089 4.916052 0.000000 7.650886 8.441557 1.439913 2.694779 4.954887 4.907538 4.922293 3.675767 5.951885 5.178670 5.971121 2.386233 7.084463 0.000000 7.716093 8.466169 2.465514 3.240018 3.682212 5.764669 5.389695 4.399873 6.905164 6.139840 6.260309 3.151156 7.217184 1.514197 0.000000 6.953984 7.461486 2.809900 3.456095 2.420500 5.626883 4.926849 4.176657 6.737590 6.251741 5.528573 3.242810 6.370039 2.534481 1.390268 0.000000 8.840207 9.731635 3.753375 4.262841 4.154985 7.041784 6.681090 5.740953 8.228144 7.255093 7.585874 4.408007 8.478072 2.509964 1.398769 2.410232 0.000000 7.444900 7.906172 4.203087 4.565835 1.379862 6.797649 5.904382 5.383304 7.932124 7.421483 6.332719 4.522610 6.972495 3.810714 2.410393 1.394724 2.775771 0.000000 9.240509 10.074951 4.881816 5.216160 3.643476 8.011604 7.435275 6.670650 9.230801 8.293357 8.190507 5.423630 8.941824 3.794863 2.417210 2.781620 1.391977 2.398260 0.000000 8.605632 9.245008 5.074612 5.350889 2.368912 7.913925 7.105879 6.529399 9.109536 8.374335 7.645734 5.480742 8.269954 4.316354 2.802457 2.423325 2.420514 1.390495 1.394171 0.000000 5.842616 5.990229 5.059457 5.016044 1.384651 6.417747 5.139634 5.189453 7.445169 7.268790 5.079466 4.902105 5.356095 5.298565 4.273106 2.925946 5.013849 2.391172 4.720988 3.548164 0.000000 4.855043 5.631059 4.852520 4.208165 2.437475 5.719599 4.393083 4.681536 6.901977 6.379924 4.527932 4.352356 4.707528 5.144815 4.287085 3.140848 5.066144 2.916847 4.938874 3.977104 1.395852 0.000000 5.886150 5.400584 5.870842 6.017064 2.364255 6.844246 5.501529 5.688405 7.657821 7.885503 5.058926 5.725036 5.177512 6.317225 5.411133 4.023653 6.236569 3.568369 5.946783 4.722074 1.392855 2.424215 0.000000 3.656371 4.536092 5.510855 4.617974 3.690590 5.460301 3.992417 4.718665 6.551989 6.154561 3.852953 4.753253 3.684641 6.062575 5.439094 4.337831 6.329613 4.282516 6.300359 5.369379 2.404534 1.392677 2.786543 0.000000 4.940446 4.253957 6.426580 6.306039 3.645428 6.628816 5.186905 5.720146 7.346204 7.701042 4.468398 6.034177 4.271138 7.083979 6.361734 5.014729 7.297738 4.750422 7.115265 5.940534 2.406295 2.791773 1.393449 2.408537 0.000000 3.709745 3.711565 6.269148 5.689865 4.166486 5.953227 4.444490 5.262951 6.790499 6.868470 3.820009 5.600164 3.408524 6.976623 6.379269 5.149923 7.343659 5.043363 7.272189 6.215919 2.784214 2.421662 2.419094 1.393933 1.393911 0.000000 2.811011 4.475792 3.971551 2.634910 5.847540 2.194065 1.083985 2.198385 3.507515 2.689003 2.174626 2.692217 2.752585 4.966215 5.282753 4.839779 6.458651 5.698001 7.133656 6.807133 4.932540 3.942242 5.466803 3.498690 5.152531 4.212474 0.000000 5.240909 5.248503 2.415900 3.281850 5.760620 2.222172 2.237576 1.083355 2.691187 3.522528 2.765207 2.161682 4.088897 3.847852 4.557482 4.244169 5.945360 5.455042 6.856676 6.660481 5.252341 5.020953 5.570613 5.117514 5.662220 5.446171 3.097612 0.000000 4.726290 5.090124 5.589681 5.294249 8.938809 2.154809 3.070999 3.468366 1.094215 2.810874 3.303346 4.750224 4.009205 6.926559 7.838391 7.623674 9.147019 8.760878 10.115230 9.951094 8.084300 7.442583 8.236522 6.911109 7.761115 7.084321 3.823383 3.684737 0.000000 5.073819 4.727994 4.667979 5.020855 7.898594 2.186322 2.798733 2.716823 1.091354 3.496215 2.771511 4.144820 3.835135 6.096391 6.940660 6.621798 8.313718 7.766957 9.246982 9.015681 7.145217 6.779227 7.188638 6.428649 6.863904 6.475733 3.840812 2.422586 1.765889 0.000000 6.012989 6.289805 4.657576 4.893255 8.775672 2.154485 3.501146 3.078346 1.093855 2.768815 4.085549 4.152758 5.147596 5.950448 7.084551 7.105506 8.362040 8.385807 9.472126 9.492862 8.164035 7.665695 8.447341 7.447813 8.252367 7.756482 4.330474 3.095142 1.770154 1.766739 0.000000 4.589214 6.275140 5.255827 4.048695 8.718603 2.144743 3.069097 3.515252 2.772485 1.094121 4.119370 4.106781 4.703597 6.257689 7.165789 7.204119 8.269677 8.312110 9.261096 9.286801 7.949344 6.981867 8.486569 6.562961 8.141593 7.198796 3.094840 4.346257 2.599733 3.789175 3.090230 0.000000 5.887236 7.251199 4.218727 3.486524 8.492062 2.157542 3.478368 3.106458 2.796929 1.094857 4.741591 3.370016 5.678269 5.124425 6.289130 6.602234 7.350486 7.860449 8.506431 8.740260 7.972673 7.167154 8.631924 7.078084 8.555339 7.811178 3.682598 3.829285 3.181786 3.790383 2.580110 1.769397 0.000000 4.748255 6.609816 4.000846 2.400973 7.421175 2.176130 2.735444 2.813509 3.490174 1.088916 4.150360 2.781325 4.891485 4.774072 5.601972 5.763034 6.611240 6.857035 7.596988 7.711896 6.816298 5.821106 7.582844 5.686783 7.475127 6.582394 2.425541 3.844924 3.802768 4.340238 3.777937 1.773045 1.769291 0.000000 3.687848 2.790073 4.711520 4.850033 6.203554 3.025974 2.208390 2.777421 3.071000 4.467779 1.083977 4.090259 2.055189 6.052906 6.370490 5.601522 7.740573 6.433434 8.357512 7.790943 5.223584 4.952272 5.026699 4.424268 4.514879 4.187368 3.096112 2.512635 3.471540 2.424064 4.018354 4.797298 5.175147 4.867619 0.000000 7.754138 8.886938 2.076610 2.441509 5.636183 4.960802 5.111464 3.972068 6.110492 4.902935 6.334453 2.552440 7.399402 1.092359 2.148786 3.274828 2.766383 4.445019 4.094125 4.788344 5.918052 5.541732 7.031429 6.395653 7.719442 7.442640 5.001899 4.379963 7.011100 6.439058 6.055798 5.957089 4.775057 4.366111 6.565306 0.000000 8.569882 9.149729 2.011061 3.694068 5.570272 5.533279 5.705755 4.324564 6.384036 5.849380 6.687666 3.221147 7.871253 1.091274 2.156355 3.209009 2.861152 4.416413 4.163918 4.810575 6.047874 6.064970 6.976698 7.011003 7.813836 7.833718 5.883387 4.286174 7.414473 6.464541 6.234230 6.943178 5.636246 5.573891 6.629244 1.778610 0.000000 6.180048 6.480721 2.446096 3.213504 2.654839 4.832803 4.061458 3.349086 5.853627 5.651399 4.538094 2.732484 5.428825 2.758419 2.154336 1.081113 3.397228 2.142468 3.862548 3.394463 2.702806 2.888991 3.573593 3.851292 4.390965 4.512183 4.126438 3.316989 6.730644 5.653071 6.294388 6.568887 6.069506 5.298866 4.541678 3.564555 3.442741 0.000000 9.544547 10.557227 4.112593 4.610644 5.239935 7.421415 7.253392 6.221653 8.589603 7.470496 8.278636 4.817583 9.225497 2.702077 2.156896 3.394393 1.085103 3.860732 2.150284 3.401401 6.074337 6.040976 7.301639 7.256415 8.332158 8.318178 7.031474 6.463025 9.516134 8.763332 8.602175 8.497910 7.425886 6.820058 8.448380 2.665078 2.831187 4.297749 0.000000 10.199528 11.116355 5.850137 6.111331 4.512814 9.002754 8.459523 7.695985 10.242438 9.194672 9.247404 6.400671 9.975361 4.657278 3.398882 3.865663 2.148129 3.380918 1.084046 2.146661 5.642831 5.853326 6.858748 7.214048 8.047774 8.208028 8.111266 7.905702 11.123384 10.291995 10.449372 10.156742 9.367770 8.453139 9.435813 4.826595 4.925066 4.946579 2.473321 0.000000 9.134131 9.721869 6.122439 6.302145 2.573077 8.828326 7.918317 7.458275 10.026886 9.307701 8.352053 6.471478 8.858903 5.398880 3.884903 3.396330 3.411256 2.139429 2.169897 1.082733 3.794984 4.336939 4.852558 5.695780 6.095612 6.456689 7.575100 7.581616 10.835414 9.898308 10.464012 10.180804 9.728428 8.621170 8.504897 5.849827 5.876615 4.274373 4.308380 2.499496 0.000000 5.241664 6.418652 4.562928 3.652200 2.694719 5.705096 4.532589 4.680261 7.026101 6.138828 4.990612 4.042645 5.281125 4.628843 3.737285 2.846029 4.372403 2.687038 4.286357 3.525080 2.154179 1.082587 3.403603 2.156120 3.874349 3.404681 3.933887 5.169232 7.596567 7.048926 7.701723 6.793469 6.862332 5.436552 5.506072 4.865283 5.613526 2.875819 5.279205 5.155841 3.981987 0.000000 6.871652 6.074702 6.330164 6.783168 2.555084 7.590986 6.326282 6.356594 8.304204 8.703122 5.833471 6.386172 6.021696 6.713434 5.753112 4.378280 6.504443 3.814599 6.127443 4.867067 2.138022 3.395628 1.083204 3.869491 2.167850 3.410127 6.396080 6.087325 8.938440 7.741957 9.039337 9.350393 9.385060 8.447572 5.634975 7.527802 7.238689 4.002897 7.575389 6.993591 4.900868 4.283805 0.000000 3.046919 4.628956 5.736600 4.436699 4.574173 5.228247 3.811188 4.741821 6.399495 5.706546 3.851357 4.772243 3.551391 6.297464 5.817532 4.898295 6.682759 4.968591 6.747641 5.961193 3.385542 2.143527 3.870109 1.083577 3.391560 2.150336 3.089036 5.333535 6.640459 6.437545 7.308556 5.996250 6.688122 5.166889 4.639316 6.458407 7.311638 4.448645 7.518647 7.624827 6.330514 2.476352 4.953017 0.000000 5.381407 4.125930 7.236382 7.247223 4.508351 7.245264 5.835734 6.410945 7.785411 8.410016 4.894809 6.883117 4.575261 7.972303 7.295212 5.937735 8.254587 5.674806 8.061276 6.857607 3.387389 3.875895 2.146109 3.392958 1.084129 2.152173 5.918520 6.236830 8.143198 7.193424 8.712570 8.792214 9.266094 8.283692 4.792522 8.658824 8.639290 5.263376 9.293861 8.987788 6.961237 4.958463 2.496312 4.290026 0.000000 3.161923 3.055596 6.982725 6.270245 5.248943 6.109248 4.614907 5.667761 6.825771 7.006178 3.791391 6.192185 3.021751 7.798387 7.319074 6.137238 8.323484 6.105673 8.303886 7.276614 3.866818 3.401430 3.400445 2.152436 2.153360 1.082616 4.396199 5.881387 6.956434 6.518978 7.856999 7.177109 8.007697 6.799238 4.228344 8.212326 8.667820 5.439816 9.268097 9.239291 7.516303 4.298197 4.308829 2.478864 2.482735 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:3.6711,-.6032,1.6674;4.3476,-1.6734,-.9758;-1.6143,2.4123,-.9747;-.8725,2.2198,1.1545;-2.8644,-2.4507,-.4446;1.9108,2.8466,-.1829;1.7783,1.3587,.0726;.6752,2.095,-.6817;2.8728,3.3335,-1.2515;1.8101,3.7777,1.01;2.5981,.3597,-.6382;-.6498,2.244,-.0328;3.4226,-.5096,-.0582;-2.9738,2.5026,-.5088;-3.5987,1.1513,-.2325;-2.9147,-.0312,-.4908;-4.8941,1.099,.2928;-3.5085,-1.257,-.1909;-5.4901,-.1312,.5554;-4.7988,-1.3194,.3236;-1.5165,-2.5793,-.1548;-.93,-1.9836,.963;-.7703,-3.3975,-.9996;.4183,-2.2135,1.2253;.576,-3.6242,-.7206;1.1758,-3.0333,.3903;1.5148,1.1063,1.0933;.624,1.9429,-1.7531;3.8869,3.3942,-.845;2.902,2.6792,-2.1244;2.584,4.3328,-1.5899;2.7993,3.8977,1.462;1.4634,4.7667,.6933;1.1244,3.403,1.7684;2.5393,.3168,-1.7197;-3.009,3.1214,.3907;-3.5029,3.014,-1.3146;-1.9167,-.0141,-.9061;-5.4323,2.0177,.5021;-6.4947,-.1681,.9612;-5.2357,-2.286,.5405;-1.5174,-1.3459,1.6113;-1.2564,-3.8458,-1.8576;.879,-1.7481,2.0886;1.1582,-4.2597,-1.3782;2.2241,-3.2042,.6002; 0.2363248 0.1338997 0.0955749 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= 1.05D-06 NBF= 1210 NBsUse= 1206 1.00D-06 EigRej= 9.08D-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= 1334 1334 1334 1334 1334 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69605260868 -1958.77417517415 -0.078122565471 -1958.77368783976 0.000487334386 -1958.77472646568 -0.001038625921 -1958.77475520678 -0.000028741092 -1958.77476170617 -0.000006499390 -1958.77476280820 -0.000001102028 -1958.77476285888 -0.000000050684 -1958.77476286497 -0.000000006088 -1958.77476286677 -0.000000001798 -1958.77476286689 -0.000000000126 -1958.77476286622 0.000000000671 -1958.77476287 12 1.951770335570e+03 -9.873191559100e+03 3.328461776161e+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. PT46506.800S 2023-05-11T07:16:57.000 -101.57357 -101.57163 -19.17950 -19.16663 -19.11987 -10.31134 -10.29099 -10.24272 -10.24175 -10.23827 -10.21707 -10.20708 -10.20652 -10.20527 -10.19724 -10.18508 -10.17963 -10.17919 -10.17831 -10.17831 -10.17768 -10.17723 -10.17552 -10.17489 -10.17045 -10.16869 -9.48819 -9.48610 -7.25223 -7.25027 -7.24332 -7.24295 -7.24111 -7.24090 -1.11624 -1.08332 -1.03151 -0.92494 -0.90051 -0.87277 -0.85651 -0.84379 -0.79420 -0.77859 -0.76671 -0.75387 -0.75189 -0.73725 -0.71993 -0.70657 -0.66081 -0.64182 -0.62072 -0.61098 -0.59400 -0.58634 -0.56918 -0.55960 -0.55165 -0.52486 -0.51650 -0.50408 -0.49582 -0.49127 -0.48510 -0.47897 -0.47781 -0.47066 -0.46093 -0.45185 -0.44724 -0.44473 -0.44236 -0.42945 -0.42538 -0.41620 -0.41390 -0.41067 -0.40886 -0.40417 -0.39740 -0.39012 -0.38334 -0.37807 -0.36943 -0.36509 -0.36325 -0.36106 -0.35021 -0.34664 -0.33911 -0.33314 -0.33011 -0.32334 -0.32063 -0.30589 -0.29167 -0.26738 -0.25948 -0.25691 -0.25144 -0.22758 -0.03533 -0.02885 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0.71285 0.71510 0.71943 0.72119 0.72372 0.73085 0.73353 0.73713 0.74096 0.74202 0.74354 0.74961 0.75705 0.76216 0.76457 0.76653 0.77173 0.77560 0.77902 0.78215 0.78405 0.78889 0.79476 0.80003 0.80517 0.81009 0.81660 0.82014 0.82217 0.82789 0.83530 0.84157 0.84515 0.84862 0.85215 0.85704 0.85715 0.86179 0.86531 0.86827 0.87568 0.87898 0.88252 0.88978 0.89667 0.90343 0.90803 0.91252 0.91842 0.92652 0.92960 0.93568 0.94046 0.94430 0.94881 0.95728 0.96553 0.97058 0.97583 0.98027 0.98480 0.99065 0.99488 0.99902 1.00461 1.00631 1.01126 1.01715 1.02094 1.02765 1.03613 1.04072 1.04741 1.05012 1.06076 1.06398 1.07605 1.08069 1.08349 1.08913 1.09104 1.09408 1.10218 1.10358 1.10950 1.11206 1.11488 1.11799 1.12517 1.12669 1.13296 1.13543 1.14029 1.14104 1.14529 1.15441 1.15777 1.16244 1.16631 1.16847 1.17215 1.17360 1.17532 1.17907 1.18547 1.18763 1.19195 1.19586 1.19700 1.20038 1.20602 1.20881 1.21117 1.21501 1.22404 1.22534 1.22846 1.23132 1.23381 1.23924 1.24214 1.24705 1.24920 1.25269 1.25393 1.25938 1.26325 1.26575 1.26749 1.27068 1.27266 1.28305 1.28325 1.28918 1.29211 1.29679 1.30174 1.30650 1.30822 1.30929 1.31253 1.31452 1.31904 1.32313 1.33201 1.33770 1.34002 1.34603 1.34922 1.35234 1.35579 1.35686 1.36026 1.36642 1.36664 1.37433 1.37539 1.37935 1.38822 1.39015 1.39194 1.39956 1.40285 1.40392 1.40727 1.41295 1.41642 1.42042 1.42247 1.42638 1.43298 1.43390 1.43861 1.44426 1.45000 1.45243 1.45666 1.45855 1.46434 1.46593 1.47268 1.47710 1.48091 1.48465 1.48890 1.49225 1.49452 1.49976 1.50418 1.50809 1.51342 1.51588 1.52131 1.52637 1.52873 1.53952 1.54517 1.55462 1.55636 1.56381 1.56548 1.57110 1.57475 1.58105 1.58695 1.58994 1.59486 1.60182 1.60988 1.61937 1.62280 1.63084 1.63467 1.64186 1.64418 1.65388 1.66030 1.66087 1.67076 1.68071 1.68782 1.69437 1.69923 1.70336 1.71141 1.71321 1.72499 1.73325 1.74631 1.74866 1.75575 1.75862 1.76992 1.77662 1.78840 1.79175 1.80069 1.80656 1.81057 1.81563 1.83194 1.83608 1.84695 1.85098 1.85963 1.87041 1.87312 1.88090 1.89136 1.89931 1.90340 1.91429 1.92018 1.92664 1.93155 1.94014 1.94614 1.95441 1.97634 1.97981 1.98547 1.98884 2.00045 2.00450 2.00873 2.01571 2.01727 2.02428 2.02814 2.03709 2.04511 2.05418 2.06552 2.06687 2.07184 2.07370 2.08194 2.08706 2.08942 2.09441 2.10450 2.10621 2.11729 2.12191 2.12485 2.13462 2.14544 2.14811 2.15374 2.16260 2.16416 2.17148 2.17854 2.18772 2.19636 2.19920 2.21058 2.21444 2.22860 2.24070 2.24217 2.24599 2.26060 2.26959 2.27823 2.28658 2.29788 2.31115 2.31762 2.32570 2.33181 2.33874 2.36141 2.36487 2.38667 2.38998 2.39780 2.40408 2.40765 2.41915 2.42196 2.42855 2.43098 2.44425 2.44989 2.45460 2.46033 2.46510 2.47863 2.48873 2.49711 2.50249 2.50357 2.51269 2.52668 2.53922 2.54618 2.56089 2.57329 2.58476 2.60454 2.62356 2.63995 2.64839 2.65644 2.67233 2.67735 2.68608 2.69307 2.71646 2.73669 2.75167 2.75855 2.77547 2.78249 2.78809 2.79187 2.80696 2.81142 2.81403 2.81800 2.82331 2.82380 2.83233 2.83440 2.84965 2.85223 2.86346 2.86638 2.87269 2.87740 2.89038 2.89538 2.90225 2.90720 2.91080 2.91772 2.92001 2.92722 2.93122 2.93469 2.94093 2.94216 2.94784 2.96060 2.96217 2.96813 2.97478 2.97689 2.98233 2.98854 2.99701 2.99948 3.00475 3.00601 3.01602 3.02231 3.02611 3.03165 3.03547 3.04291 3.04913 3.05268 3.06383 3.07200 3.08376 3.08420 3.09135 3.09929 3.10495 3.11690 3.12034 3.12721 3.14144 3.14610 3.16014 3.16256 3.16508 3.17051 3.18175 3.18683 3.18934 3.20332 3.20528 3.21475 3.22216 3.22779 3.23071 3.23849 3.23933 3.24522 3.25573 3.26155 3.26439 3.27061 3.27331 3.28117 3.28786 3.29572 3.30533 3.31092 3.31297 3.32507 3.33009 3.33414 3.33974 3.34254 3.35068 3.35385 3.36191 3.37138 3.37789 3.38217 3.38501 3.39896 3.40643 3.41171 3.41900 3.42523 3.42982 3.43578 3.44042 3.46650 3.47075 3.48124 3.48956 3.49659 3.50647 3.51129 3.52044 3.52547 3.53344 3.53747 3.55045 3.55770 3.56188 3.56562 3.57350 3.57606 3.59070 3.60247 3.60413 3.60806 3.61499 3.62358 3.62765 3.63764 3.64339 3.65277 3.66682 3.66964 3.67929 3.68216 3.68256 3.68703 3.70277 3.71169 3.71428 3.72513 3.73122 3.74252 3.74948 3.75732 3.76699 3.77054 3.78589 3.79043 3.79376 3.80227 3.81421 3.82036 3.82351 3.84094 3.84303 3.85527 3.85979 3.86630 3.88285 3.89067 3.89255 3.90361 3.91520 3.92872 3.93416 3.94702 3.96473 3.98553 4.00167 4.00316 4.02555 4.03315 4.03949 4.04846 4.06398 4.09857 4.11812 4.13687 4.15331 4.16419 4.17697 4.17893 4.19407 4.20396 4.21312 4.21597 4.22815 4.24222 4.25034 4.27177 4.27904 4.29265 4.29942 4.30905 4.31599 4.32069 4.33151 4.33525 4.33705 4.34141 4.34988 4.35581 4.36144 4.36789 4.37339 4.37568 4.38318 4.38949 4.39349 4.39931 4.40742 4.41326 4.42871 4.43865 4.44604 4.46915 4.47271 4.47600 4.48142 4.49034 4.49366 4.50181 4.51155 4.51556 4.53016 4.53183 4.54076 4.55075 4.55165 4.55846 4.56656 4.57280 4.57607 4.59055 4.59305 4.60058 4.60904 4.62385 4.63345 4.64277 4.64829 4.66596 4.66936 4.68223 4.70070 4.71472 4.72564 4.73257 4.76430 4.76656 4.77278 4.78289 4.79651 4.80679 4.83602 4.84210 4.85781 4.88104 4.88750 4.90048 4.92554 4.96434 4.98087 4.99888 5.00020 5.02328 5.09375 5.11229 5.13313 5.16212 5.18020 5.19316 5.20263 5.20735 5.22234 5.22719 5.24821 5.25603 5.28313 5.29703 5.30411 5.31404 5.33000 5.33182 5.36226 5.37055 5.38450 5.40853 5.43605 5.48179 5.49598 5.50504 5.52103 5.52817 5.53671 5.56557 5.56816 5.58882 5.61927 5.63098 5.63817 5.68089 5.69774 5.72749 5.75321 5.75845 5.78256 5.79851 5.80864 5.82813 5.83350 5.84926 5.85255 5.88890 5.89571 5.92093 5.93983 5.94249 5.95011 5.96828 5.98322 5.99474 6.00308 6.02029 6.03168 6.03844 6.13140 6.16389 6.21267 6.22123 6.37661 6.43619 6.49660 6.54634 6.66040 6.69994 6.78423 6.86905 6.96242 7.05126 7.09777 7.11211 7.11951 7.14031 7.14599 7.16818 7.18065 7.18684 7.19329 7.19963 7.21354 7.22481 7.22880 7.23385 7.25031 7.27434 7.28458 7.28682 7.30927 7.31764 7.32057 7.33377 7.33926 7.34853 7.35133 7.35784 7.37451 7.38377 7.39547 7.40841 7.42680 7.43523 7.44514 7.45139 7.45904 7.46361 7.46963 7.48348 7.49370 7.50907 7.52105 7.53744 7.55321 7.56748 7.57781 7.59494 7.62217 7.62393 7.63528 7.64581 7.67001 7.67423 7.69415 7.70252 7.70694 7.72541 7.74579 7.80399 7.82601 7.83579 7.87326 7.87643 7.89663 7.91659 7.94398 7.94787 7.95441 7.96605 7.97096 7.97852 7.98555 8.00098 8.01874 8.03120 8.03641 8.06180 8.08598 8.10199 8.11257 8.12051 8.13292 8.16141 8.19492 8.21870 8.27068 8.28274 8.29002 8.30137 8.30587 8.33648 8.38574 8.42634 8.46192 8.48333 8.51850 8.53177 8.58926 8.60328 8.67501 8.70453 8.73378 8.76842 9.03315 9.38627 9.40594 10.06727 10.08481 14.43485 14.45183 14.47202 14.48179 14.48966 14.49734 14.58677 14.63274 14.70693 14.81820 14.96580 15.08412 15.10455 15.12549 15.21730 23.99657 24.03160 24.06049 24.32105 24.41460 24.43532 24.56560 24.66907 24.73881 24.97103 24.97929 24.98560 24.99476 25.17209 25.38483 25.39462 25.41486 25.42040 25.71382 25.80557 25.81553 26.20239 26.24675 26.62151 26.74067 27.91454 28.42914 50.24876 50.29936 50.52297 216.08512 216.11760 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 -0.922995 -0.733049 -0.517612 -0.705408 -0.789382 0.350914 0.392993 -0.084200 -0.442280 -0.517984 0.353302 0.266527 0.716924 0.261549 0.944467 -0.542182 -0.772821 0.601164 -0.089505 -0.337326 0.322217 -0.294736 -0.179518 0.476104 -0.219919 -0.469050 0.146441 0.124001 0.148871 0.144093 0.143556 0.142214 0.142815 0.177843 0.154991 0.179318 0.168590 0.169013 0.128037 0.132067 0.145476 0.157343 0.141100 0.133977 0.131139 0.120919 -0.00000 -0.2340 2.6224 -1.5110 3.0356 -161.9129 -162.4405 -167.3777 -1.0737 -3.5018 -1.5562 1.9975 1.4699 -3.4674 -1.0737 -3.5018 -1.5562 -67.7982 42.8131 -2.1451 13.2527 36.8183 18.5616 23.9546 -6.6340 -22.0178 6.6557 -8698.6113 -5004.9576 -968.9884 -81.0851 -145.6039 -107.6798 72.2542 36.4995 9.1390 -2213.8165 -1678.0752 -1006.3030 -18.3767 -5.5304 -10.4880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-11T00:00:00.000 0 Single Point Permethrin CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7747629 RMSD=5.527e-09 Dipole=-0.2651149,-1.0396156,0.5246282 Quadrupole=1.8128633,1.0400845,-2.8529478,0.4915113,2.3407,-1.3426242 PG=C01 [X(C21H20Cl2O3)] 0 3.6465812341 0.0413291912 -1.754899189 0 4.53693039 0.7831714118 0.9370031459 0 -2.0530105562 -2.1823307611 0.81013365 0 -1.3173376389 -1.9702872088 -1.319308182 0 -2.4304009706 2.849868636 0.6467126028 0 1.3289056101 -3.1701871898 -0.1003273236 0 1.4581918629 -1.6677303252 -0.2497915864 0 0.252441036 -2.2513685096 0.4805438162 0 2.2038223932 -3.893969898 0.9072159749 0 1.0492383854 -3.9809702257 -1.3511579546 0 2.4510794985 -0.8817518889 0.5063140536 0 -1.0866343968 -2.118545894 -0.1425840104 0 3.4085014953 -0.1312088829 -0.0338959292 0 -3.4131132019 -1.9989500203 0.3744259815 0 -3.7928965825 -0.5426846891 0.2075437653 0 -2.9071824995 0.4797375112 0.5284923093 0 -5.0654857642 -0.2263007331 -0.279253614 0 -3.2787525532 1.8091192105 0.3286555936 0 -5.4380640937 1.1050267921 -0.4415915437 0 -4.5444418034 2.1337575359 -0.1468607039 0 -1.0850232081 2.7605624549 0.331688147 0 -0.6280897803 2.1531784316 -0.8390803288 0 -0.1946863658 3.3721893222 1.2110397801 0 0.7360020064 2.1612539899 -1.1196845277 0 1.1665977571 3.3786388079 0.9134442036 0 1.6376390562 2.7731356078 -0.2503745552 0 1.2298175084 -1.3001917557 -1.243665151 0 0.2432709254 -2.1701553516 1.5608116171 0 3.1856880208 -4.1021914376 0.4714510278 0 2.3598595683 -3.3194245105 1.8218761646 0 1.7474161196 -4.8488242264 1.1837412818 0 1.9954477318 -4.2398054261 -1.8357118863 0 0.5373056674 -4.9139943632 -1.0940541892 0 0.4305286735 -3.4382248375 -2.0641540942 0 2.4152246105 -0.9071690925 1.5893993231 0 -3.5692356663 -2.5356223251 -0.5641132636 0 -4.0135237089 -2.4662906156 1.1567166443 0 -1.9224408687 0.2579965842 0.9156882168 0 -5.7604012225 -1.018815951 -0.5370528708 0 -6.4255625336 1.3467790142 -0.8178331362 0 -4.8064288955 3.1750978169 -0.2857261272 0 -1.3276132911 1.6767002679 -1.514084848 0 -0.5823731846 3.8358654031 2.1099472297 0 1.0955675747 1.6855318405 -2.0244160508 0 1.8607684133 3.8531644597 1.5977600402 0 2.6966773244 2.7721751446 -0.4750865058