Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-zeta CONF35 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1581,-.055,-1.5799;-4.2129,.0905,.4397;2.0955,2.0392,-.1655;2.2391,1.9347,2.0586;.504,-2.709,-.9675;4.0945,1.5114,-2.739;-.4422,3.7063,.1935;-.7862,2.2543,.0465;.2163,2.6971,1.1086;.3112,4.3737,-.9312;-1.4126,4.6432,.8742;-2.0609,1.6784,.4864;1.6033,2.2098,1.0701;-2.7073,.6976,-.1325;3.2686,1.2419,-.2751;2.9604,-.2087,.0129;3.7185,1.4081,-1.6574;1.8705,-.8067,-.6126;3.7252,-.9207,.923;1.5602,-2.1201,-.3151;3.4046,-2.2429,1.2038;2.3199,-2.8488,.5915;-.6429,-2.9738,-.2646;-.9402,-2.3845,.958;-1.5348,-3.8576,-.8602;-2.1429,-2.6921,1.5808;-2.732,-4.1506,-.2258;-3.0423,-3.5741,.9996;-.3439,1.7811,-.8218;-.1594,2.7106,2.1254;-.4015,4.8769,-1.587;.8813,3.6814,-1.5454;.9939,5.1327,-.5448;-2.1852,4.9653,.1743;-.8873,5.5345,1.2208;-1.9051,4.1995,1.7385;-2.5147,2.07,1.389;4.0685,1.6051,.3775;1.2607,-.2616,-1.3244;4.5654,-.4474,1.4143;4.0002,-2.8024,1.9122;2.0659,-3.8777,.8134;-.2605,-1.6852,1.4274;-1.2924,-4.3075,-1.8151;-2.3746,-2.2294,2.5312;-3.4233,-4.8395,-.6938;-3.9765,-3.8072,1.4927; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499863/Gau-2980570.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499863/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Cypermethrin-zeta CONF35 water 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7214 1.7213 1.3409 1.4226 1.2071 1.374 1.371 1.1497 1.4994 1.5131 1.5093 1.5109 1.5262 1.4663 1.0833 1.4706 1.084 1.0914 1.087 1.0916 1.0911 1.0911 1.0892 1.3277 1.0835 1.5107 1.4632 1.0943 1.3916 1.3857 1.382 1.0842 1.3892 1.0824 1.3893 1.3851 1.0815 1.0828 1.3894 1.3897 1.3889 1.0823 1.3862 1.0831 1.3873 1.0822 1.3893 1.0824 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.421 118.8404 118.0126 119.8213 121.8968 114.8729 112.4646 123.3936 114.0729 118.4397 114.6032 115.0789 127.9984 114.0871 120.3428 115.3848 110.8263 109.0056 113.6534 110.8436 107.2617 107.488 108.3529 110.4182 109.9063 113.2837 107.6713 107.9992 107.3597 124.9958 118.17 116.832 122.1563 114.3588 123.4289 113.8489 124.0316 122.1031 110.8067 105.2306 111.7626 110.6032 110.7444 107.5095 119.1227 120.3941 120.4458 119.1715 121.3019 119.5263 119.6301 120.129 120.2406 118.5347 120.3583 121.0771 120.5111 119.8468 119.6398 119.1615 120.2589 120.5796 123.2456 116.1065 120.6301 119.0735 121.424 119.4991 119.5118 119.891 120.5966 120.9549 118.981 120.0637 120.5853 119.2262 120.1877 119.2432 120.3911 120.3652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 1 1 -1 -2 180.8018 estimate D2E/DX2|estimate D2E/DX2 178.3137 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 13.9396 -163.4243 69.9932 -170.4287 -54.0413 -109.0637 72.9056 17.2619 -164.2636 -140.978 7.2934 2.5184 150.7898 -0.4045 147.1026 -142.0905 5.4166 95.8307 -23.7397 -146.0552 167.2735 47.7031 -74.6125 -50.2186 -169.789 67.8955 -82.0108 159.35 39.2642 -151.3638 89.9971 -30.0887 63.357 -55.2821 -175.3679 127.0303 -10.1715 -14.0629 -151.2647 144.5453 -36.0123 -144.3549 35.0875 -3.4401 176.0024 -37.8812 144.7929 34.8178 -142.5081 173.767 -3.5589 -0.7717 -179.2064 179.7791 1.3445 48.2978 -129.4881 -68.0035 114.2105 172.9123 -4.8737 -177.7997 2.0114 -0.015 179.7962 178.201 -1.5994 0.4446 -179.3559 -178.2314 -0.2154 1.954 179.9701 -0.6524 179.8883 179.1479 -0.3115 177.9919 -1.9069 0.0119 -179.887 0.4249 -179.6766 179.8853 -0.2162 178.5013 -0.8274 0.0933 -179.2355 -178.4565 1.2764 0.0609 179.7938 0.009 -179.771 179.3509 -0.4291 -0.32 179.9958 179.949 0.2648 -0.2628 179.9955 179.5149 -0.2269 0.4192 -179.839 -179.8996 -0.1578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2966.6472846001 47 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= 746 RedAO= T EigKep= 1.25D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.22D-07 NBFU= 744 Berny optimization. local minimum Step number 28 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00205 0.00444 0.00531 0.00889 0.01174 0.01613 0.01823 0.01956 0.02122 0.02140 0.02215 0.02225 0.02239 0.02243 0.02244 0.02246 0.02249 0.02254 0.02258 0.02262 0.02268 0.02279 0.02316 0.02328 0.02418 0.02504 0.02650 0.02800 0.03065 0.03253 0.03943 0.04475 0.04535 0.05095 0.05553 0.05606 0.05912 0.05961 0.06630 0.07460 0.07886 0.08067 0.09001 0.09857 0.10402 0.12058 0.13056 0.14276 0.15121 0.15807 0.15881 0.15994 0.15997 0.16004 0.16005 0.16011 0.16023 0.16033 0.16069 0.16089 0.16148 0.16163 0.16244 0.16295 0.17009 0.18688 0.18962 0.21084 0.21698 0.22021 0.22092 0.22605 0.22771 0.23259 0.23670 0.23978 0.24536 0.24605 0.25134 0.25447 0.25600 0.26378 0.27268 0.28141 0.29146 0.31340 0.31545 0.32346 0.32598 0.33499 0.33902 0.34609 0.34640 0.34668 0.34695 0.34775 0.34961 0.35211 0.35512 0.35520 0.35535 0.35626 0.35659 0.35703 0.35718 0.35733 0.35768 0.35800 0.35827 0.35929 0.36389 0.36798 0.37842 0.40029 0.41910 0.42854 0.43206 0.43638 0.44444 0.45112 0.47553 0.47680 0.47794 0.47895 0.48142 0.48375 0.49783 0.50537 0.56106 0.59219 0.63337 1.00638 1.34548 7.33787 -2.44100032e-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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30300 3.31055 2.56437 2.72349 2.30023 2.62703 2.63340 2.18033 2.85176 2.89891 2.86672 2.86813 2.91087 2.77919 2.04530 2.78135 2.04572 2.06758 2.05703 2.06798 2.06788 2.06674 2.06150 2.51639 2.04771 2.87562 2.77348 2.06527 2.63115 2.63640 2.62888 2.04532 2.63296 2.04827 2.62876 2.63463 2.04749 2.04678 2.63561 2.63476 2.63726 2.04443 2.62976 2.04771 2.63260 2.04859 2.63737 2.04873 2.04598 2.03754 2.09883 2.05696 2.09727 2.10924 2.00926 1.96941 2.14421 1.99573 2.08484 1.97563 2.01232 2.17783 2.00430 2.11713 2.03574 1.94364 1.90204 1.96951 1.92450 1.88877 1.88327 1.89355 1.91940 1.91229 1.97139 1.88534 1.89206 1.88108 2.18322 2.06517 2.03468 2.13292 1.98194 2.16827 1.98474 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0.00046 0.00040 0.00054 0.00006 0.00023 -0.00009 0.00008 -0.00018 -0.00024 -0.00003 -0.00009 0.00024 0.00015 0.00008 -0.00002 0.00010 0.00014 0.00015 0.00019 -0.00018 -0.00026 -0.00008 -0.00017 -0.00004 0.00004 -0.00008 0.00001 0.00011 0.00011 0.00014 0.00014 -0.00010 -0.00010 -0.00013 -0.00013 -0.00003 -0.00010 -0.00003 -0.00010 0.00000 0.00005 0.00000 0.00005 -0.00009 -0.00013 -0.00002 -0.00006 0.00011 0.00015 0.00005 0.00009 -0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00009 -0.00002 0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00006 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00008 -0.00002 -0.00002 0.00010 0.00007 0.00010 0.00002 0.00004 0.00009 0.00012 -0.00003 -0.00005 0.00000 -0.00002 0.00016 -0.00000 0.00015 -0.00000 -0.00025 -0.00023 -0.00024 -0.00030 -0.00028 -0.00029 -0.00029 -0.00028 -0.00028 -0.00030 -0.00030 -0.00029 -0.00029 -0.00029 -0.00029 -0.00028 -0.00028 -0.00028 0.00010 -0.00007 0.00013 -0.00004 0.00041 0.00035 0.00044 0.00039 0.00042 0.00037 -0.00048 -0.00048 -0.00049 -0.00048 -0.00032 -0.00032 0.00001 -0.00014 0.00006 -0.00009 0.00034 0.00031 0.00038 0.00036 0.00033 0.00030 -0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00000 -0.00004 0.00000 -0.00001 0.00003 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 3.30297 3.31053 2.56438 2.72352 2.30022 2.62701 2.63341 2.18033 2.85175 2.89893 2.86671 2.86812 2.91081 2.77920 2.04530 2.78136 2.04572 2.06758 2.05703 2.06798 2.06788 2.06674 2.06150 2.51639 2.04771 2.87561 2.77347 2.06528 2.63116 2.63639 2.62888 2.04532 2.63297 2.04827 2.62877 2.63462 2.04749 2.04678 2.63562 2.63474 2.63725 2.04443 2.62977 2.04771 2.63261 2.04859 2.63735 2.04874 2.04598 2.03753 2.09884 2.05693 2.09732 2.10921 2.00928 1.96941 2.14423 1.99573 2.08483 1.97564 2.01230 2.17773 2.00428 2.11720 2.03576 1.94366 1.90205 1.96952 1.92450 1.88876 1.88327 1.89354 1.91941 1.91229 1.97139 1.88534 1.89206 1.88107 2.18322 2.06518 2.03467 2.13293 1.98191 2.16829 1.98475 2.16822 2.13013 1.95521 1.83436 1.92032 1.94748 1.92015 1.88349 2.08697 2.08845 2.10763 2.07384 2.11318 2.09521 2.08542 2.09521 2.10248 2.11266 2.05255 2.11702 2.10151 2.09291 2.08838 2.07955 2.08486 2.11871 2.16140 2.01146 2.10960 2.07534 2.11370 2.09413 2.08533 2.08046 2.11740 2.10982 2.07613 2.09723 2.10220 2.08333 2.09761 2.08402 2.09940 2.09968 3.16049 3.11420 0.04468 -3.08617 1.30725 -2.85811 -0.83452 -0.96397 2.22385 -0.26209 2.92003 -2.45226 0.13558 0.07115 2.65898 0.03074 2.54582 -2.43382 0.08126 1.61106 -0.48754 -2.60805 2.84886 0.75027 -1.37024 -0.95571 -3.05430 1.10838 -1.42515 2.78825 0.69107 -2.63789 1.57552 -0.52166 1.12686 -0.94292 -3.04010 2.30999 -0.15881 -0.14885 -2.61766 2.73392 -0.39090 -2.29438 0.86399 0.15085 -2.97397 -0.84525 2.30733 0.40405 -2.72655 2.90450 -0.22610 0.04793 -3.07914 -3.11018 0.04594 0.49062 -2.63299 -1.56070 1.59887 2.63248 -0.49113 -3.07590 0.01863 0.04751 -3.14114 3.11589 -0.01263 -0.00752 -3.13603 3.13685 -0.05269 0.04182 3.13547 -0.02864 -3.14041 3.09982 -0.01195 3.11266 -0.04088 0.01742 -3.13612 0.02379 -3.10562 3.13564 0.00623 -3.10600 0.04181 -0.00712 3.14070 3.10091 -0.04115 -0.00146 3.13966 0.01170 -3.12783 -3.13604 0.00761 0.00567 3.13705 -3.13545 -0.00406 -0.00762 -3.13602 3.13188 0.00349 -0.00118 3.12721 -3.13248 -0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.001590 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.220416e-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 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7479 1.7519 1.357 1.4412 1.2172 1.3902 1.3935 1.1538 1.5091 1.534 1.517 1.5178 1.5404 1.4707 1.0823 1.4718 1.0825 1.0941 1.0885 1.0943 1.0943 1.0937 1.0909 1.3316 1.0836 1.5217 1.4677 1.0929 1.3923 1.3951 1.3911 1.0823 1.3933 1.0839 1.3911 1.3942 1.0835 1.0831 1.3947 1.3943 1.3956 1.0819 1.3916 1.0836 1.3931 1.0841 1.3956 1.0841 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7422 120.2543 117.8549 120.1649 120.8505 115.1223 112.839 122.8542 114.3472 119.4523 113.1954 115.2975 124.7802 114.8377 121.3028 116.6391 111.3626 108.9788 112.8449 110.2655 108.2187 107.9033 108.4925 109.9738 109.5661 112.9522 108.022 108.407 107.778 125.0891 118.3256 116.5788 122.2074 113.5568 124.2327 113.7171 124.2298 122.0484 112.0284 105.1019 110.0255 111.582 110.0152 107.9143 119.5753 119.6578 120.7587 118.8217 121.0765 120.0468 119.4853 120.0466 120.4639 121.0454 117.6034 121.2968 120.4081 119.915 119.655 119.1488 119.454 121.3936 123.839 115.249 120.8709 118.9084 121.1054 119.9853 119.4808 119.2006 121.3186 120.8836 118.9532 120.1631 120.4472 119.3663 120.1839 119.4058 120.287 120.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 6 17 15 1 -1 181.0848 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 2.5613 -176.8236 74.8941 -163.7617 -47.8202 -55.2324 127.4153 -15.0219 167.2984 -140.5024 7.7707 4.0763 152.3494 1.7524 145.8647 -139.4566 4.6557 92.3208 -27.9205 -149.4164 163.2448 43.0035 -78.4924 -54.7414 -174.9828 63.5213 -81.6382 159.7722 39.6122 -151.1231 90.2872 -29.8728 64.5806 -54.009 -174.169 132.3467 -9.0954 -8.5363 -149.9784 156.6186 -22.417 -131.4836 49.4808 8.6187 -170.4169 -48.4014 132.2281 23.1783 -156.1922 166.4341 -12.9364 2.7458 -176.4138 -178.2034 2.637 28.0914 -150.8775 -89.4435 91.5876 150.8115 -28.1574 -176.2348 1.0678 2.7224 -179.975 178.5252 -0.7264 -0.4312 -179.6828 179.7277 -3.0183 2.3966 179.6506 -1.6405 -179.9311 177.6079 -0.6827 178.3426 -2.3437 0.9974 -179.6889 1.3631 -177.9369 179.6582 0.3582 -177.9633 2.3937 -0.4084 179.9486 177.6712 -2.3578 -0.0835 179.8875 0.6705 -179.2118 -179.6824 0.4354 0.325 179.7382 -179.6455 -0.2322 -0.4364 -179.6807 179.4444 0.2002 -0.0683 179.1758 -179.4767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0602495676 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1581,-.055,-1.5799;-4.2129,.0905,.4397;2.0955,2.0392,-.1655;2.2391,1.9347,2.0586;.504,-2.709,-.9675;4.0945,1.5114,-2.739;-.4422,3.7063,.1935;-.7862,2.2543,.0465;.2163,2.6971,1.1086;.3112,4.3737,-.9312;-1.4126,4.6432,.8742;-2.0609,1.6784,.4864;1.6033,2.2098,1.0701;-2.7072,.6976,-.1325;3.2686,1.2419,-.2751;2.9604,-.2087,.0129;3.7185,1.4081,-1.6574;1.8705,-.8067,-.6126;3.7251,-.9207,.923;1.5602,-2.1201,-.3151;3.4046,-2.2429,1.2038;2.3199,-2.8488,.5915;-.6429,-2.9738,-.2646;-.9402,-2.3845,.958;-1.5348,-3.8576,-.8602;-2.1429,-2.6921,1.5808;-2.732,-4.1506,-.2258;-3.0423,-3.5741,.9996;-.3439,1.7811,-.8218;-.1594,2.7106,2.1254;-.4015,4.8769,-1.587;.8813,3.6814,-1.5454;.9939,5.1327,-.5448;-2.1852,4.9653,.1743;-.8873,5.5345,1.2209;-1.9051,4.1995,1.7385;-2.5147,2.07,1.389;4.0685,1.6051,.3775;1.2607,-.2616,-1.3244;4.5654,-.4474,1.4144;4.0002,-2.8024,1.9122;2.0659,-3.8777,.8134;-.2605,-1.6852,1.4274;-1.2924,-4.3075,-1.8151;-2.3746,-2.2294,2.5312;-3.4233,-4.8395,-.6938;-3.9765,-3.8072,1.4927; 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4.805098 6.912801 3.788042 2.398624 4.649156 2.777679 1.389190 2.392446 0.000000 5.707288 7.165153 4.951304 5.004023 2.397390 5.766477 7.124392 5.998920 5.953985 7.649716 8.375066 6.300690 5.131451 6.194637 4.287710 2.777550 5.013439 2.412910 2.408767 1.389255 1.385098 0.000000 3.541941 4.757165 5.712995 6.147879 1.370991 6.977257 6.698810 5.239343 5.897759 7.439109 7.740062 4.921208 5.804875 4.214078 5.750794 4.550374 6.337401 3.336876 4.970467 2.363242 4.367205 3.086547 0.000000 3.653912 4.135788 5.481468 5.474918 2.428711 7.361638 6.158794 4.730067 5.213775 7.128019 7.044116 4.241026 5.252582 3.716361 5.690774 4.565234 6.551928 3.585580 4.889711 2.818240 4.354011 3.313311 1.389398 0.000000 3.920010 4.944603 6.959429 7.504156 2.342600 8.002827 7.714728 6.224010 7.064511 8.436067 8.676833 5.721713 7.098399 4.759666 7.029920 5.855173 7.480690 4.578847 6.282720 3.590983 5.591501 4.240757 1.389724 2.414396 0.000000 4.116370 3.650968 6.587751 6.390443 3.674285 8.673809 6.764381 5.353683 5.901940 7.890400 7.405403 4.506252 6.190606 3.839797 6.942963 5.888010 7.852002 4.947054 6.164793 4.199333 5.578406 4.573836 2.394761 1.388894 2.772421 0.000000 4.351612 4.541181 7.849909 8.182962 3.619425 9.218177 8.194482 6.699465 7.573920 9.078628 8.960011 5.910581 7.805676 4.849154 8.067710 6.928056 8.634661 5.702145 7.310739 4.749081 6.583374 5.280590 2.398065 2.780470 1.386174 2.395391 0.000000 4.451923 3.887526 7.698236 7.704633 4.146606 9.527475 7.772683 6.322082 7.068144 8.839749 8.378316 5.368028 7.418887 4.431869 8.040241 6.952041 8.808542 5.864592 7.269431 5.002528 6.586042 5.426400 2.777719 2.415717 2.410716 1.387275 1.389331 0.000000 2.690241 4.406647 2.539287 3.872008 4.571798 4.842288 2.178746 1.083320 2.208960 2.676298 3.494330 2.161044 2.748611 2.689715 3.693198 3.946434 4.164228 3.412317 5.186655 4.370569 5.860629 5.525337 4.796778 4.569012 5.763248 5.386901 6.422076 6.267148 0.000000 5.037128 5.112448 3.283817 2.521825 6.275238 6.572360 2.191667 2.218746 1.084022 3.511403 2.621202 2.714316 2.114596 3.954936 4.435141 4.766360 5.571767 4.897797 5.451779 5.678812 6.171629 6.277501 6.185366 5.285182 7.344877 5.781071 7.695623 7.005456 3.095799 0.000000 5.235395 6.445417 4.038390 5.377738 7.664848 5.733115 2.131195 3.113535 3.521253 1.091390 2.670984 4.157214 4.265336 4.989813 5.329572 6.302838 5.386371 6.197948 7.545980 7.377289 8.542057 8.475757 7.964958 7.713329 8.837679 8.387915 9.422264 9.224065 3.189473 4.304956 0.000000 4.816609 6.541059 2.464791 4.228864 6.427525 4.056891 2.185396 2.711307 2.907678 1.086992 3.470080 4.098340 3.086699 4.876134 3.641963 4.677995 3.637364 4.689454 5.946381 5.969226 7.001566 7.019886 6.946566 6.810268 7.946285 7.716216 8.725616 8.632103 2.373944 3.936961 1.754064 0.000000 6.157836 7.314593 3.305704 4.307661 7.868380 5.248138 2.154524 3.435626 3.044735 1.091582 2.836202 4.725147 3.394551 5.791222 4.515076 5.719221 4.747113 6.004123 6.801350 7.278543 7.954195 8.170327 8.274860 7.906200 9.344517 8.693995 10.008164 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0.1868825 0.1474277 0.0984967 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= 768 768 768 768 768 MxSgAt= 47 MxSgA2= 47. 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.40D-07 NBFU= 744 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 1.27261504e-02 1.06304282e+00 -1.78684189e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004380944 -0.006739625 -0.012063733 -0.013146029 -0.005366903 0.005510218 -0.007207488 0.006771832 -0.009838254 0.009595493 -0.003816184 0.014951115 0.000667990 -0.002959721 -0.012711017 0.003062775 0.000812841 -0.008857962 -0.001460392 0.006339560 -0.002153679 -0.004971496 -0.006202243 -0.006029955 0.004844160 -0.001339016 0.008225108 0.002298525 0.001335817 -0.004114189 -0.002746479 0.002679742 0.002757027 0.001755860 0.003235330 0.003625725 -0.011621024 0.005361876 -0.001186783 0.003691229 0.005504145 0.002579527 0.011120901 -0.004061928 -0.002675513 0.000523175 -0.000043946 0.000470401 -0.000860583 0.000727735 0.005150993 -0.002779880 0.001864654 -0.004488328 0.004749206 0.001370233 0.002306716 0.006274396 0.004251941 0.004544360 0.002724691 -0.002298736 0.003325416 -0.000120777 -0.005283359 0.000935618 -0.006189470 -0.002761093 0.003469002 0.002508910 0.004165111 0.003299412 -0.000040495 -0.002204412 -0.004348340 -0.001190771 0.001638136 0.004489072 -0.003063930 -0.003321622 -0.002257429 -0.004117841 -0.000742214 0.002388921 0.001459848 0.000282252 0.001287994 0.001282302 -0.000539638 -0.000410518 -0.001638930 0.000910357 -0.000845168 0.001403607 -0.002105424 0.000768305 0.001070737 0.001102416 0.001240474 -0.001203296 0.000170111 -0.001841477 0.001455869 0.001567218 0.000316926 -0.000426420 -0.001114658 0.000817619 0.000069377 0.000275098 0.000098326 -0.002078874 0.000392841 0.000552838 -0.000017907 0.000164711 0.000736943 0.000540258 0.000811685 0.000403047 0.000896175 -0.000781920 0.000919616 -0.001497844 -0.000270773 -0.000604379 0.001115615 -0.000149178 -0.001431678 0.001377803 0.000528596 -0.000359598 -0.000337168 0.000822396 0.001039324 -0.000956845 -0.000857928 -0.000591833 -0.001195906 -0.000126113 0.000599788 0.014951115 0.004096862 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96039922418 -2050.96044323814 -0.000044013963 -2050.96044300903 0.000000229113 -2050.96044369279 -0.000000683763 -2050.96044371353 -0.000000020733 -2050.96044371887 -0.000000005341 -2050.96044371950 -0.000000000627 -2050.96044371978 -0.000000000281 -2050.96044371945 0.000000000324 -2050.96044371946 -0.000000000011 -2050.96044372 10 2.043979894200e+03 -1.074230430612e+04 3.685445531411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT395888.500S Tue Oct 8 18:16:03 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.139357 0.268841 0.128880 -0.294273 -0.061755 -0.338735 0.495424 0.396469 -0.199055 -0.586721 -0.567015 -1.814614 -0.375831 0.678145 0.460440 0.619009 -0.459039 -0.208134 -0.287200 -0.381457 -0.287075 0.263918 -0.308967 0.063530 -0.262880 -0.147444 -0.200647 -0.116967 0.199443 0.208319 0.164730 0.166032 0.169537 0.170346 0.168711 0.155311 0.200686 0.255955 0.187165 0.164986 0.172738 0.172307 0.180261 0.160239 0.162705 0.165472 0.158849 -0.00000 -101.57013 -101.56952 -19.19292 -19.17257 -19.13249 -14.33740 -10.32601 -10.29236 -10.28683 -10.24719 -10.24306 -10.23736 -10.20902 -10.20765 -10.20108 -10.20012 -10.19920 -10.18751 -10.18657 -10.18477 -10.18409 -10.17744 -10.17693 -10.17598 -10.17422 -10.16947 -10.16040 -10.15812 -9.48487 -9.48410 -7.24965 -7.24896 -7.23950 -7.23928 -7.23870 -7.23853 -1.13460 -1.08637 -1.04531 -0.93677 -0.92230 -0.89525 -0.88078 -0.85938 -0.84165 -0.81681 -0.77337 -0.77174 -0.75713 -0.75268 -0.73860 -0.72863 -0.69296 -0.67193 -0.64683 -0.63263 -0.61379 -0.59990 -0.59482 -0.58162 -0.56271 -0.55733 -0.54257 -0.51913 -0.50744 -0.50396 -0.49441 -0.48958 -0.48591 -0.48566 -0.47618 -0.46984 -0.45653 -0.44465 -0.44157 -0.43831 -0.42976 -0.42782 -0.42051 -0.41368 -0.41167 -0.40810 -0.40236 -0.39650 -0.39099 -0.38529 -0.38410 -0.37909 -0.37596 -0.37225 -0.36653 -0.36353 -0.36110 -0.35084 -0.34596 -0.34367 -0.33856 -0.33625 -0.33297 -0.32990 -0.32035 -0.31126 -0.28899 -0.27183 -0.26446 -0.26196 -0.24398 -0.23160 -0.04268 -0.03716 -0.02977 -0.01966 -0.01441 -0.00941 -0.00337 -0.00187 0.00338 0.01066 0.01404 0.01699 0.01819 0.02194 0.02886 0.03073 0.03503 0.03683 0.04081 0.04531 0.04948 0.05084 0.05431 0.05737 0.06135 0.06312 0.06851 0.07130 0.07342 0.07819 0.08092 0.08717 0.08890 0.09168 0.09421 0.09433 0.09718 0.09938 0.10418 0.10578 0.11125 0.11357 0.11473 0.11807 0.12140 0.12199 0.12603 0.12726 0.13220 0.13298 0.13592 0.13884 0.14161 0.14345 0.14714 0.14746 0.15058 0.15363 0.15717 0.15766 0.15941 0.16182 0.16691 0.16760 0.17101 0.17226 0.17646 0.17822 0.18036 0.18338 0.18533 0.18755 0.18971 0.19301 0.19583 0.19826 0.20138 0.20335 0.20518 0.20675 0.20867 0.21140 0.21380 0.21588 0.21771 0.21964 0.22142 0.22339 0.22593 0.22966 0.23054 0.23309 0.23577 0.23897 0.24064 0.24171 0.24298 0.24546 0.24575 0.24889 0.25279 0.25424 0.25582 0.25661 0.25714 0.26169 0.26453 0.26622 0.26785 0.27136 0.27232 0.27377 0.27604 0.27740 0.27929 0.28350 0.28441 0.28848 0.28963 0.29228 0.29589 0.29659 0.30179 0.30372 0.30734 0.31075 0.31277 0.31763 0.31924 0.32248 0.32524 0.32853 0.33328 0.33396 0.33923 0.34024 0.34510 0.34941 0.35533 0.35796 0.36101 0.36411 0.36452 0.37028 0.37205 0.37606 0.38165 0.38402 0.38573 0.38940 0.39430 0.40052 0.40361 0.40908 0.41222 0.41929 0.42910 0.43553 0.43827 0.44463 0.45359 0.46196 0.46869 0.47142 0.47623 0.48159 0.48346 0.49075 0.49676 0.50134 0.50971 0.51763 0.52156 0.52496 0.53468 0.53852 0.54719 0.54903 0.55731 0.55858 0.56263 0.56904 0.57774 0.58209 0.58363 0.58873 0.59116 0.59470 0.60212 0.60692 0.60876 0.61285 0.62074 0.62432 0.62690 0.63519 0.63773 0.64289 0.64536 0.64848 0.65546 0.65913 0.66489 0.66817 0.67442 0.67757 0.67891 0.68294 0.68454 0.68676 0.69116 0.69443 0.70114 0.70285 0.70893 0.71080 0.71244 0.71768 0.72178 0.72449 0.72813 0.73175 0.73518 0.73912 0.74425 0.74669 0.75187 0.76037 0.76404 0.76738 0.77022 0.77605 0.77732 0.78340 0.78679 0.79290 0.79960 0.80079 0.81054 0.81519 0.81735 0.82458 0.82568 0.82868 0.83169 0.83581 0.84057 0.84738 0.85031 0.85516 0.86016 0.86452 0.86816 0.88172 0.88818 0.89539 0.89744 0.90089 0.90925 0.91309 0.91474 0.92049 0.92872 0.92974 0.93934 0.94760 0.95029 0.95511 0.96143 0.96636 0.97069 0.98040 0.98378 0.99233 0.99658 1.00319 1.00486 1.01750 1.01930 1.02489 1.02915 1.03096 1.03785 1.04399 1.05844 1.06397 1.06854 1.07322 1.07990 1.08626 1.09106 1.09492 1.10356 1.11392 1.11794 1.12631 1.12843 1.13858 1.14596 1.15022 1.15985 1.16651 1.17208 1.18562 1.20017 1.21767 1.22247 1.23487 1.24291 1.25054 1.26496 1.26939 1.27673 1.28118 1.30466 1.31571 1.32070 1.33302 1.34293 1.34624 1.36145 1.37093 1.37960 1.38948 1.39756 1.40279 1.42146 1.43555 1.44865 1.46202 1.46725 1.47484 1.48145 1.48637 1.49422 1.51088 1.51176 1.51596 1.52327 1.52555 1.52861 1.53511 1.54585 1.54928 1.56078 1.56374 1.57570 1.57715 1.57874 1.58485 1.58854 1.59715 1.60628 1.61289 1.61915 1.62756 1.63847 1.64241 1.64695 1.65660 1.66977 1.67356 1.67862 1.68126 1.68389 1.69056 1.70121 1.71107 1.71173 1.72431 1.72791 1.73117 1.73274 1.74781 1.75155 1.76041 1.76830 1.77544 1.77801 1.79006 1.80063 1.80972 1.81185 1.82237 1.82948 1.83438 1.84800 1.85029 1.85945 1.86261 1.87358 1.88865 1.89911 1.90480 1.91946 1.92045 1.92225 1.93229 1.93412 1.94324 1.95020 1.95352 1.96469 1.97279 1.98579 1.98778 1.99203 1.99744 2.00669 2.01443 2.01959 2.02434 2.02716 2.03239 2.04752 2.05264 2.05723 2.07731 2.07820 2.08246 2.08559 2.09662 2.10252 2.11226 2.11786 2.12829 2.14396 2.14507 2.17376 2.19145 2.19612 2.21043 2.22192 2.23443 2.24259 2.25370 2.27131 2.27990 2.28536 2.31248 2.32578 2.33847 2.34410 2.34938 2.35462 2.36775 2.38562 2.39776 2.40277 2.41323 2.42322 2.43256 2.44919 2.45444 2.46205 2.47746 2.48926 2.49672 2.49835 2.51155 2.51949 2.53173 2.53969 2.54901 2.56603 2.57768 2.60506 2.62396 2.62759 2.63624 2.63852 2.64008 2.64720 2.66348 2.66871 2.67459 2.70338 2.71181 2.72418 2.72504 2.72766 2.73262 2.73973 2.74548 2.75871 2.76040 2.77207 2.77471 2.78003 2.78155 2.78819 2.79220 2.79299 2.80886 2.81926 2.82426 2.82868 2.83918 2.84083 2.84802 2.85339 2.86352 2.86516 2.87205 2.87626 2.89271 2.89877 2.90989 2.91911 2.92405 2.93526 2.94436 2.95392 2.96043 2.96803 2.97116 2.99852 3.00966 3.01190 3.02038 3.04573 3.05021 3.06774 3.08771 3.10076 3.10600 3.11168 3.11649 3.12333 3.13446 3.14677 3.16617 3.18229 3.18865 3.19984 3.20341 3.21561 3.23011 3.24112 3.27614 3.28815 3.32366 3.34525 3.36352 3.37849 3.38353 3.39210 3.40526 3.42411 3.45839 3.46325 3.53522 3.55199 3.56244 3.58036 3.60071 3.62645 3.64248 3.64999 3.69327 3.70217 3.71624 3.73154 3.79722 3.82136 3.83483 3.84793 3.85875 3.90201 3.97355 3.97794 3.99998 4.01514 4.02525 4.04127 4.08650 4.11683 4.14430 4.16331 4.17238 4.18041 4.18686 4.23399 4.25590 4.31247 4.33491 4.53694 4.56962 4.63079 4.84663 4.85490 5.12081 5.13514 5.15569 5.25371 5.42930 5.43403 5.65795 5.88089 5.89818 9.80442 9.84463 23.54079 23.60284 23.64487 23.77558 23.80453 23.86647 23.88851 23.94898 23.95845 23.96653 23.97498 23.98675 24.00018 24.02311 24.07216 24.07997 24.09240 24.10388 24.18230 24.18970 24.20033 24.35524 25.96129 26.02309 26.13224 26.24854 26.61301 26.70355 35.87459 49.93694 49.97739 50.02520 215.80322 215.85091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.026132 0.087128 0.159561 -0.265080 -0.067804 -0.332825 0.764045 -0.020369 -0.130705 -0.528764 -0.520463 -1.693506 -0.525720 0.882731 0.614758 1.079680 -0.493042 0.106458 -0.609267 -0.881499 -0.211911 0.044831 -0.416141 0.119595 -0.162872 0.026142 -0.376946 -0.112258 0.204378 0.213719 0.166544 0.158424 0.164792 0.174428 0.170566 0.157926 0.202854 0.256995 0.208790 0.167019 0.176151 0.169353 0.186617 0.162025 0.166091 0.167495 0.163946 -0.00000 6.80167521e-01 1.10610581e+00 -1.67087325e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7288 2.8114 -4.2469 5.3786 -173.8812 -168.0470 -198.4352 12.9570 7.4644 -9.3635 6.2399 12.0741 -18.3140 12.9570 7.4644 -9.3635 -29.5597 60.5726 -21.4678 31.6633 -49.9647 -99.9460 83.1355 -24.8814 -14.2142 0.9297 -7298.3521 -5951.4783 -1657.3981 143.2357 337.8613 109.9543 -165.4762 130.4889 -115.7622 -2170.1306 -1780.7945 -1351.1356 -104.1612 149.3636 143.5127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9604437 6.547E-9 5.479E-6 3.1851154,10.3841498,-13.5692652,-9.3289231,6.6035051,5.8416258 C01 [X(C22H19Cl2N1O3)] -0.6561394 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Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-zeta CONF35 water EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin-zeta CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7479 1.7519 1.357 1.4412 1.2172 1.3902 1.3935 1.1538 1.5091 1.534 1.517 1.5178 1.5404 1.4707 1.0823 1.4718 1.0825 1.0941 1.0885 1.0943 1.0943 1.0937 1.0909 1.3316 1.0836 1.5217 1.4677 1.0929 1.3923 1.3951 1.3911 1.0823 1.3933 1.0839 1.3911 1.3942 1.0835 1.0831 1.3947 1.3943 1.3956 1.0819 1.3916 1.0836 1.3931 1.0841 1.3956 1.0841 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7422 120.2543 117.8549 120.1649 120.8505 115.1223 112.839 122.8542 114.3472 119.4523 113.1954 115.2975 124.7802 114.8377 121.3028 116.6391 111.3626 108.9788 112.8449 110.2655 108.2187 107.9033 108.4925 109.9738 109.5661 112.9522 108.022 108.407 107.778 125.0891 118.3256 116.5788 122.2074 113.5568 124.2327 113.7171 124.2298 122.0484 112.0284 105.1019 110.0255 111.582 110.0152 107.9143 119.5753 119.6578 120.7587 118.8217 121.0765 120.0468 119.4853 120.0466 120.4639 121.0454 117.6034 121.2968 120.4081 119.915 119.655 119.1488 119.454 121.3936 123.839 115.249 120.8709 118.9084 121.1054 119.9853 119.4808 119.2006 121.3186 120.8836 118.9532 120.1631 120.4472 119.3663 120.1839 119.4058 120.287 120.3028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4262 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 2.5613 -176.8236 74.8941 -163.7617 -47.8202 -55.2324 127.4153 -15.0219 167.2984 -140.5024 7.7707 4.0763 152.3494 1.7524 145.8647 -139.4566 4.6557 92.3208 -27.9205 -149.4164 163.2448 43.0035 -78.4924 -54.7414 -174.9828 63.5213 -81.6382 159.7722 39.6122 -151.1231 90.2872 -29.8728 64.5806 -54.009 -174.169 132.3467 -9.0954 -8.5363 -149.9784 156.6186 -22.417 -131.4836 49.4808 8.6187 -170.4169 -48.4014 132.2281 23.1783 -156.1922 166.4341 -12.9364 2.7458 -176.4138 -178.2034 2.637 28.0914 -150.8775 -89.4435 91.5876 150.8115 -28.1574 -176.2348 1.0678 2.7224 -179.975 178.5252 -0.7264 -0.4312 -179.6828 179.7277 -3.0183 2.3966 179.6506 -1.6405 -179.9311 177.6079 -0.6827 178.3426 -2.3437 0.9974 -179.6889 1.3631 -177.9369 179.6582 0.3582 -177.9633 2.3937 -0.4084 179.9486 177.6712 -2.3578 -0.0835 179.8875 0.6705 -179.2118 -179.6824 0.4354 0.325 179.7382 -179.6455 -0.2322 -0.4364 -179.6807 179.4444 0.2002 -0.0683 179.1758 -179.4767 -0.2326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00164 0.00198 0.00232 0.00303 0.00482 0.01108 0.01538 0.01656 0.01695 0.01721 0.01765 0.01792 0.01800 0.01863 0.01967 0.02008 0.02122 0.02136 0.02261 0.02319 0.02342 0.02452 0.02531 0.02629 0.02691 0.02803 0.02868 0.02986 0.03023 0.03091 0.03361 0.03778 0.04265 0.04380 0.04463 0.04569 0.04665 0.05353 0.05914 0.06051 0.06241 0.06470 0.06942 0.07602 0.08567 0.09879 0.10093 0.10643 0.10804 0.11065 0.11093 0.11465 0.11732 0.11855 0.11901 0.12082 0.12119 0.12362 0.12408 0.12427 0.12509 0.13002 0.13956 0.14290 0.14812 0.16079 0.16116 0.16503 0.17417 0.18008 0.18280 0.18544 0.18695 0.18995 0.19254 0.19310 0.19435 0.19585 0.20501 0.21311 0.21805 0.23105 0.23811 0.24737 0.25968 0.26389 0.26662 0.26900 0.29298 0.29786 0.30120 0.30684 0.31251 0.31962 0.32543 0.32928 0.32988 0.33102 0.33533 0.33636 0.33742 0.34373 0.34812 0.35019 0.35524 0.35661 0.35699 0.35777 0.35846 0.35952 0.36004 0.36023 0.36081 0.36150 0.36166 0.36245 0.36626 0.39429 0.40355 0.41089 0.42642 0.43488 0.43903 0.45920 0.46432 0.46588 0.46894 0.49811 0.50986 0.54982 0.62215 0.79184 1.21042 2.24514 Angle between quadratic step and forces= 81.47 degrees. 1 2 0.00086419 0.00000043 0.00000023 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30300 3.31055 2.56437 2.72349 2.30023 2.62703 2.63340 2.18033 2.85176 2.89891 2.86672 2.86813 2.91087 2.77919 2.04530 2.78135 2.04572 2.06758 2.05703 2.06798 2.06788 2.06674 2.06150 2.51639 2.04771 2.87562 2.77348 2.06527 2.63115 2.63640 2.62888 2.04532 2.63296 2.04827 2.62876 2.63463 2.04749 2.04678 2.63561 2.63476 2.63726 2.04443 2.62976 2.04771 2.63260 2.04859 2.63737 2.04873 2.04598 2.03754 2.09883 2.05696 2.09727 2.10924 2.00926 1.96941 2.14421 1.99573 2.08484 1.97563 2.01232 2.17783 2.00430 2.11713 2.03574 1.94364 1.90204 1.96951 1.92450 1.88877 1.88327 1.89355 1.91940 1.91229 1.97139 1.88534 1.89206 1.88108 2.18322 2.06517 2.03468 2.13292 1.98194 2.16827 1.98474 2.16822 2.13015 1.95526 1.83437 1.92031 1.94747 1.92013 1.88346 2.08698 2.08842 2.10764 2.07383 2.11318 2.09521 2.08541 2.09521 2.10249 2.11264 2.05257 2.11703 2.10152 2.09291 2.08837 2.07954 2.08486 2.11872 2.16140 2.01147 2.10959 2.07534 2.11369 2.09414 2.08533 2.08044 2.11741 2.10982 2.07613 2.09724 2.10220 2.08334 2.09760 2.08402 2.09940 2.09968 3.16053 3.11412 0.04470 -3.08615 1.30715 -2.85818 -0.83462 -0.96399 2.22382 -0.26218 2.91991 -2.45223 0.13563 0.07114 2.65900 0.03059 2.54582 -2.43398 0.08126 1.61130 -0.48730 -2.60781 2.84916 0.75055 -1.36995 -0.95542 -3.05403 1.10866 -1.42485 2.78855 0.69136 -2.63760 1.57581 -0.52138 1.12714 -0.94264 -3.03982 2.30989 -0.15874 -0.14899 -2.61762 2.73351 -0.39125 -2.29482 0.86360 0.15042 -2.97434 -0.84476 2.30782 0.40454 -2.72607 2.90482 -0.22578 0.04792 -3.07900 -3.11024 0.04602 0.49029 -2.63331 -1.56108 1.59851 2.63216 -0.49144 -3.07588 0.01864 0.04752 -3.14116 3.11585 -0.01268 -0.00753 -3.13606 3.13684 -0.05268 0.04183 3.13549 -0.02863 -3.14039 3.09984 -0.01192 3.11267 -0.04090 0.01741 -3.13616 0.02379 -3.10558 3.13563 0.00625 -3.10605 0.04178 -0.00713 3.14070 3.10095 -0.04115 -0.00146 3.13963 0.01170 -3.12784 -3.13605 0.00760 0.00567 3.13702 -3.13540 -0.00405 -0.00762 -3.13602 3.13190 0.00349 -0.00119 3.12721 -3.13246 -0.00406 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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2.62703 2.63342 2.18033 2.85174 2.89896 2.86672 2.86811 2.91080 2.77921 2.04530 2.78137 2.04572 2.06758 2.05703 2.06798 2.06788 2.06674 2.06151 2.51638 2.04771 2.87561 2.77346 2.06527 2.63118 2.63638 2.62884 2.04531 2.63298 2.04827 2.62877 2.63461 2.04748 2.04678 2.63561 2.63474 2.63725 2.04442 2.62977 2.04771 2.63261 2.04859 2.63734 2.04874 2.04598 2.03755 2.09892 2.05696 2.09733 2.10919 2.00925 1.96942 2.14425 1.99574 2.08488 1.97562 2.01226 2.17766 2.00428 2.11716 2.03581 1.94371 1.90204 1.96952 1.92450 1.88876 1.88327 1.89354 1.91941 1.91228 1.97138 1.88534 1.89207 1.88108 2.18323 2.06519 2.03465 2.13293 1.98191 2.16830 1.98475 2.16823 2.13012 1.95516 1.83434 1.92032 1.94752 1.92017 1.88349 2.08695 2.08846 2.10763 2.07383 2.11316 2.09524 2.08542 2.09522 2.10247 2.11266 2.05254 2.11704 2.10150 2.09290 2.08840 2.07954 2.08485 2.11873 2.16148 2.01139 2.10960 2.07533 2.11373 2.09411 2.08533 2.08047 2.11738 2.10983 2.07613 2.09722 2.10220 2.08331 2.09763 2.08402 2.09939 2.09971 3.16045 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0.000053 0.000007 0.004321 0.000864 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.049073e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2961.9634156343 47 47 47 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 -0.0617325228 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.930415 0.000000 4.697309 6.592988 0.000000 5.941904 7.124817 2.254744 0.000000 4.583591 6.512979 5.044245 5.460268 0.000000 6.433794 9.002535 3.319082 5.185312 6.313513 0.000000 4.624776 5.282074 3.066173 3.673631 7.002059 5.755525 0.000000 3.170096 4.107441 2.861960 3.729856 5.764571 5.623281 1.509088 0.000000 4.424666 5.219019 2.367321 2.379836 5.852237 5.583803 1.534038 1.540364 0.000000 5.322426 6.447370 3.035462 4.173015 7.612451 4.927413 1.517003 2.591894 2.653541 0.000000 5.548875 5.432141 4.515447 4.651852 8.208177 7.213782 1.517752 2.623499 2.575616 2.528283 0.000000 2.728871 2.705177 4.195583 4.758738 5.930371 6.922307 2.616928 1.470683 2.600655 3.870039 3.071890 0.000000 4.970310 6.302430 1.357007 1.217228 5.291575 4.622338 2.663725 2.625805 1.471829 3.153150 3.870750 3.815914 0.000000 1.747871 1.751868 4.879098 5.647283 5.522755 7.278677 3.829124 2.487500 3.726108 4.903160 4.356947 1.331614 4.714784 0.000000 5.665659 7.801753 1.441207 2.667204 4.939501 2.621110 4.470279 4.276596 3.697551 4.241307 5.889459 5.549891 2.382984 6.104772 0.000000 5.589879 7.784406 2.457194 3.086115 3.679258 3.470878 5.416134 4.869260 4.355435 5.484463 6.811449 5.884675 3.073330 6.206847 1.521713 0.000000 5.955836 8.381567 2.309389 4.056442 5.604297 1.153783 5.046825 4.889080 4.653395 4.432203 6.517604 6.205260 3.563584 6.647513 1.467661 2.472375 0.000000 4.512185 6.751774 2.820711 3.582617 2.421270 4.168494 5.376215 4.469173 4.278434 5.690379 6.750648 5.210195 3.338885 5.279967 2.519070 1.392343 3.294334 0.000000 6.881319 9.014324 3.696125 3.776411 4.166748 4.182336 6.642661 6.186174 5.505165 6.682989 7.979132 7.174416 4.129181 7.498828 2.522489 1.395122 3.316176 2.423192 0.000000 5.066816 7.150177 4.174505 4.531833 1.390163 5.329952 6.566141 5.540005 5.360330 7.017033 7.859378 6.030110 4.497354 5.905395 3.791447 2.396134 4.538758 1.391146 2.777160 0.000000 7.244994 9.315000 4.817826 4.719547 3.656010 5.325178 7.648240 7.004575 6.399184 7.849327 8.950921 7.795065 5.132041 7.949847 3.802246 2.408559 4.547525 2.793046 1.393303 2.401699 0.000000 6.457775 8.466790 5.016817 5.041968 2.379016 5.830099 7.618599 6.731950 6.339123 8.000011 8.899466 7.295414 5.287664 7.248295 4.307015 2.785897 5.061389 2.425064 2.418985 1.391077 1.394187 0.000000 3.859016 5.317568 5.108941 5.349676 1.393535 6.961537 6.475026 5.142595 5.332803 7.319584 7.514806 5.012037 5.100904 4.521038 5.372303 4.338035 6.175950 3.021221 5.036059 2.413836 4.695514 3.501722 0.000000 3.923043 4.897335 4.589508 4.397279 2.460026 7.027515 5.613931 4.395785 4.346149 6.630140 6.517924 4.244579 4.240860 4.047760 5.057986 4.224796 6.098382 3.118153 4.986663 2.887431 4.857622 3.910592 1.394703 0.000000 3.802342 4.970902 6.219197 6.613005 2.354448 7.932486 7.242470 5.801636 6.262366 8.134843 8.184788 5.375765 6.249584 4.568445 6.588822 5.619177 7.254285 4.251214 6.349764 3.635337 5.947016 4.668114 1.394256 2.425837 0.000000 3.907929 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1393,-.3002,1.8867;4.6328,-.0688,.3648;-1.6995,1.7503,.1193;-1.8523,1.5242,-2.1189;-1.0539,-3.2434,.4202;-3.8327,1.9675,2.6528;.7843,3.4576,-.4438;1.143,2.0722,.0351;.2156,2.2399,-1.1833;-.0997,4.309,.4478;1.7909,4.277,-1.2305;2.4791,1.4857,-.1484;-1.1919,1.8118,-1.1377;2.9949,.5086,.595;-3.0523,1.2706,.2496;-3.1439,-.2367,.0617;-3.4726,1.6732,1.5969;-2.0493,-1.0366,.3788;-4.3152,-.7991,-.4463;-2.1215,-2.4028,.1269;-4.3842,-2.1763,-.6459;-3.2816,-2.9849,-.3736;.2099,-2.983,-.1062;.4456,-2.1001,-1.1599;1.253,-3.7126,.4627;1.7491,-1.9491,-1.6347;2.5453,-3.5577,-.0297;2.8008,-2.6751,-1.0801;.6196,1.7598,.9294;.6532,2.0532,-2.1557;.5337,4.9193,1.0984;-.7619,3.7162,1.0763;-.71,4.9855,-.1584;2.496,4.7596,-.5469;1.2697,5.0606,-1.7878;2.3584,3.6806,-1.9463;3.1097,1.8794,-.9368;-3.7,1.7773,-.4701;-1.1382,-.6058,.7736;-5.1586,-.165,-.6941;-5.2901,-2.6203,-1.0412;-3.3066,-4.0526,-.5541;-.3611,-1.5328,-1.6047;1.0395,-4.3896,1.2815;1.9351,-1.2534,-2.4451;3.3557,-4.1228,.4169;3.8093,-2.5466,-1.4526; 0.1868825 0.1474277 0.0984967 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.40D-07 NBFU= 744 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96044371971 -2050.96044372 1 2.043979893556e+03 -1.074230430699e+04 3.685445532932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.54D+02 5.22D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 5.95D+01 1.14D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.33D+00 6.71D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 5.96D-03 5.96D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 1.80D-05 2.42D-04. 133 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 3.56D-08 1.18D-05. 57 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 5.46D-11 6.13D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 8.15D-14 2.75D-08. 2 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 1.28D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 900 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 425.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.011 -30.656 419.093 8.951 -29.452 368.821 501.852 -30.022 436.623 11.761 -35.741 406.831 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT163797.600S Wed Oct 9 06:06:27 2024 -101.57013 -101.56952 -19.19292 -19.17257 -19.13249 -14.33740 -10.32601 -10.29236 -10.28683 -10.24719 -10.24306 -10.23736 -10.20902 -10.20765 -10.20108 -10.20012 -10.19920 -10.18751 -10.18657 -10.18477 -10.18409 -10.17744 -10.17693 -10.17598 -10.17422 -10.16947 -10.16040 -10.15812 -9.48487 -9.48410 -7.24965 -7.24896 -7.23950 -7.23928 -7.23870 -7.23853 -1.13460 -1.08637 -1.04531 -0.93677 -0.92230 -0.89525 -0.88078 -0.85938 -0.84165 -0.81681 -0.77337 -0.77174 -0.75713 -0.75268 -0.73860 -0.72863 -0.69296 -0.67193 -0.64683 -0.63263 -0.61379 -0.59990 -0.59482 -0.58162 -0.56271 -0.55733 -0.54257 -0.51913 -0.50744 -0.50396 -0.49441 -0.48958 -0.48591 -0.48566 -0.47618 -0.46984 -0.45653 -0.44465 -0.44157 -0.43831 -0.42976 -0.42782 -0.42051 -0.41368 -0.41167 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1.54928 1.56078 1.56374 1.57570 1.57715 1.57874 1.58485 1.58854 1.59715 1.60628 1.61289 1.61915 1.62756 1.63847 1.64241 1.64695 1.65660 1.66977 1.67356 1.67862 1.68126 1.68389 1.69056 1.70121 1.71107 1.71173 1.72431 1.72791 1.73117 1.73274 1.74781 1.75155 1.76041 1.76830 1.77544 1.77801 1.79006 1.80063 1.80972 1.81185 1.82237 1.82948 1.83438 1.84800 1.85029 1.85945 1.86261 1.87358 1.88865 1.89911 1.90480 1.91946 1.92045 1.92225 1.93229 1.93412 1.94324 1.95020 1.95352 1.96469 1.97279 1.98579 1.98778 1.99203 1.99744 2.00669 2.01443 2.01959 2.02434 2.02716 2.03239 2.04752 2.05264 2.05723 2.07731 2.07820 2.08246 2.08559 2.09662 2.10252 2.11226 2.11786 2.12829 2.14396 2.14507 2.17376 2.19145 2.19612 2.21043 2.22192 2.23443 2.24259 2.25370 2.27131 2.27990 2.28536 2.31248 2.32578 2.33847 2.34410 2.34938 2.35462 2.36775 2.38562 2.39776 2.40277 2.41323 2.42322 2.43256 2.44919 2.45444 2.46205 2.47746 2.48926 2.49672 2.49835 2.51155 2.51949 2.53173 2.53969 2.54901 2.56603 2.57768 2.60506 2.62396 2.62759 2.63624 2.63852 2.64008 2.64720 2.66348 2.66871 2.67459 2.70338 2.71181 2.72418 2.72504 2.72766 2.73262 2.73973 2.74548 2.75871 2.76040 2.77207 2.77471 2.78003 2.78155 2.78819 2.79220 2.79299 2.80886 2.81926 2.82426 2.82868 2.83918 2.84083 2.84802 2.85339 2.86352 2.86516 2.87205 2.87626 2.89271 2.89877 2.90989 2.91911 2.92405 2.93526 2.94436 2.95392 2.96043 2.96803 2.97116 2.99852 3.00966 3.01190 3.02038 3.04573 3.05021 3.06774 3.08771 3.10076 3.10600 3.11168 3.11649 3.12333 3.13446 3.14677 3.16617 3.18229 3.18865 3.19984 3.20341 3.21561 3.23011 3.24112 3.27614 3.28815 3.32366 3.34525 3.36352 3.37849 3.38353 3.39210 3.40526 3.42411 3.45839 3.46325 3.53522 3.55199 3.56244 3.58036 3.60071 3.62645 3.64248 3.64999 3.69327 3.70217 3.71624 3.73154 3.79722 3.82136 3.83483 3.84793 3.85875 3.90201 3.97355 3.97794 3.99998 4.01514 4.02525 4.04127 4.08650 4.11683 4.14430 4.16331 4.17238 4.18041 4.18686 4.23399 4.25590 4.31247 4.33491 4.53694 4.56962 4.63079 4.84663 4.85490 5.12081 5.13514 5.15569 5.25371 5.42930 5.43403 5.65795 5.88089 5.89818 9.80442 9.84463 23.54079 23.60284 23.64487 23.77558 23.80453 23.86647 23.88851 23.94898 23.95845 23.96653 23.97498 23.98675 24.00018 24.02311 24.07216 24.07997 24.09240 24.10388 24.18230 24.18970 24.20033 24.35524 25.96129 26.02309 26.13224 26.24854 26.61301 26.70355 35.87459 49.93694 49.97739 50.02520 215.80322 215.85091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.026132 0.087128 0.159561 -0.265080 -0.067804 -0.332825 0.764044 -0.020369 -0.130705 -0.528764 -0.520463 -1.693506 -0.525720 0.882731 0.614758 1.079680 -0.493042 0.106458 -0.609267 -0.881499 -0.211911 0.044831 -0.416141 0.119595 -0.162872 0.026142 -0.376946 -0.112258 0.204378 0.213719 0.166544 0.158424 0.164792 0.174428 0.170566 0.157926 0.202854 0.256995 0.208790 0.167019 0.176151 0.169353 0.186617 0.162025 0.166091 0.167495 0.163946 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.026132 0.087128 0.159561 -0.265080 -0.067804 -0.332825 0.764044 0.184009 0.083013 -0.039003 -0.017543 -1.490652 -0.525720 0.882731 0.871753 1.079680 -0.493042 0.315247 -0.442248 -0.881499 -0.035760 0.214184 -0.416141 0.306212 -0.000847 0.192234 -0.209451 0.051688 -0.00000 6.80167703e-01 1.10610555e+00 -1.67087319e+00 4.89011396e+02 -3.06559947e+01 4.19092699e+02 8.95149630e+00 -2.94521762e+01 3.68820811e+02 -4.6760 0.0009 0.0012 0.0018 6.2423 8.5709 12.2472 19.1922 26.4911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7655 18.2447 26.2861 36.2256 42.1105 49.8526 60.1997 69.6179 76.5023 84.7900 90.7860 105.5826 133.0520 156.3151 174.8252 194.8079 219.5363 223.8300 232.5993 241.3407 249.8362 256.1810 305.3015 311.1670 312.9858 324.3393 349.3551 383.6096 399.4000 416.4057 419.6511 431.7242 439.8567 468.9573 476.6903 501.1296 504.0830 518.0559 553.8226 580.7057 584.7681 626.7570 636.7475 647.7081 654.3438 667.1224 701.6953 713.6057 722.3092 759.5894 766.5410 775.5005 807.8044 822.5772 834.0667 846.4839 856.3949 885.2643 910.8748 914.0762 923.5801 932.7525 954.1626 969.0448 984.1321 985.2727 996.5497 1002.3794 1002.8497 1006.6988 1012.3033 1016.3736 1021.9216 1044.4556 1044.6044 1073.3975 1105.2638 1105.7797 1107.3675 1126.8946 1151.6482 1166.7734 1175.8960 1184.9228 1192.1559 1224.9173 1238.2385 1262.4993 1263.9878 1291.0683 1310.3951 1312.9356 1325.2971 1333.3926 1347.5341 1350.8668 1361.6474 1377.0456 1413.2050 1420.7013 1448.3124 1469.5397 1474.6821 1481.3203 1482.9714 1492.4889 1500.6040 1511.8794 1516.3256 1622.3327 1625.6226 1638.8937 1640.7498 1669.8015 1688.8465 2321.6573 3026.1230 3029.9219 3081.5480 3082.3832 3086.7113 3111.8348 3137.9622 3172.6676 3177.9099 3178.4017 3179.9189 3184.1189 3191.3369 3191.6531 3193.4450 3200.3063 3203.1230 3204.4871 3206.6184 7.0227 7.0151 6.1893 9.1358 5.2027 6.0398 7.1360 7.2216 8.2290 9.4289 8.4297 5.5189 3.4897 3.6873 3.1560 2.2376 5.3035 3.0027 2.3202 1.7611 5.3244 4.6637 3.9040 5.3392 4.1155 5.2972 7.7469 5.5709 3.0612 5.0919 3.0117 4.6053 4.9994 4.1451 3.9843 3.4949 3.5277 3.5309 5.9175 7.0725 7.4118 6.1817 5.7310 5.9645 5.2515 6.3057 2.1893 1.9773 5.1275 2.0005 5.6318 3.5826 1.7230 6.2223 1.2679 4.0153 2.9239 2.0984 1.4272 2.3263 2.1829 1.5161 3.2525 4.8446 1.3573 1.4753 1.4110 1.3467 1.2901 2.0439 5.2076 5.8818 2.2915 2.0989 3.1053 1.4861 1.5253 1.5718 1.6024 2.0710 2.9747 1.8616 1.1062 1.1426 1.1492 3.4116 3.0640 2.9559 2.7982 2.2528 1.3428 1.6363 2.4305 1.6620 2.1855 1.8017 1.5571 1.4228 1.3052 1.2406 1.7511 2.7202 1.0597 1.0491 2.3593 1.0864 1.1581 2.2964 2.3319 5.7755 6.1829 6.3966 5.9861 7.3449 11.3841 12.6659 1.0380 1.0386 1.1022 1.0839 1.1021 1.1012 1.0976 1.0868 1.0897 1.0902 1.0885 1.0880 1.0933 1.0927 1.0877 1.0950 1.0968 1.0935 1.0940 0.0005 0.0014 0.0025 0.0071 0.0054 0.0088 0.0152 0.0206 0.0284 0.0399 0.0409 0.0362 0.0364 0.0531 0.0568 0.0500 0.1506 0.0886 0.0740 0.0604 0.1958 0.1803 0.2144 0.3046 0.2375 0.3283 0.5571 0.4830 0.2877 0.5202 0.3125 0.5057 0.5699 0.5371 0.5334 0.5171 0.5281 0.5583 1.0694 1.4052 1.4933 1.4307 1.3690 1.4743 1.3248 1.6535 0.6351 0.5933 1.5762 0.6801 1.9497 1.2695 0.6624 2.4806 0.5197 1.6951 1.2635 0.9689 0.6977 1.1452 1.0971 0.7772 1.7447 2.6804 0.7745 0.8438 0.8256 0.7973 0.7644 1.2204 3.1442 3.5799 1.4099 1.3491 1.9965 1.0088 1.0978 1.1324 1.1577 1.5495 2.3245 1.4932 0.9012 0.9452 0.9623 3.0159 2.7679 2.7759 2.6340 2.2124 1.3585 1.6619 2.5152 1.7410 2.3382 1.9371 1.7009 1.5896 1.5358 1.4753 2.1642 3.4611 1.3577 1.3563 3.0571 1.4258 1.5365 3.0926 3.1590 8.9561 9.6268 10.1228 9.4946 12.0661 19.1307 40.2237 5.6004 5.6179 6.1669 6.0673 6.1865 6.2826 6.3680 6.4455 6.4837 6.4892 6.4848 6.4990 6.5604 6.5580 6.5355 6.6075 6.6301 6.6159 6.6278 0.0682 0.4617 1.3109 1.5636 0.2721 1.0471 1.1300 3.4456 4.9844 0.8929 5.5813 4.9260 0.4265 7.0298 0.3889 1.8887 3.6155 0.5019 0.8726 0.4534 5.2265 3.0583 6.8453 1.6777 12.1135 5.1477 3.8945 4.8379 4.8784 6.2426 0.7541 10.8090 14.3561 5.2587 23.8388 27.0943 27.6243 4.6198 8.1185 5.3148 3.2887 2.5565 27.9260 16.9718 18.3567 1.8125 66.6409 46.0656 8.5438 87.6116 36.8344 74.9911 43.7553 55.5719 2.2132 81.3345 36.5720 123.7674 16.2360 95.8627 12.6218 19.8221 72.0102 35.1812 0.4549 20.9671 23.8557 1.1575 0.9159 48.6246 1.8690 5.8920 6.4640 16.0646 239.1695 104.2068 28.1141 9.4382 0.6459 200.4079 32.2783 30.2498 5.9735 4.4380 32.5123 145.3740 327.0699 141.9185 706.2367 112.6105 45.3854 23.7109 29.8658 24.5338 2.4422 9.6493 42.4454 9.8336 12.1677 10.4604 29.8846 67.2932 3.5705 7.2223 16.7173 13.3951 6.6774 284.7460 44.8685 181.7429 66.6133 6.5156 38.6377 71.7489 963.3594 30.6937 22.7198 78.4503 24.3486 8.9962 61.1303 37.7588 19.0380 5.6476 12.0979 0.1195 2.3423 4.2455 17.1083 9.7842 9.5258 16.2982 4.2296 4.9333 0.6821 -0.08 0.00 0.09 -0.03 -0.07 0.16 0.00 -0.00 -0.01 0.03 -0.10 -0.01 0.07 0.03 -0.03 -0.02 0.09 -0.04 0.02 -0.05 -0.05 0.01 -0.03 0.01 0.02 -0.07 -0.01 0.02 -0.00 -0.10 0.04 -0.09 -0.07 0.00 -0.05 0.06 0.02 -0.06 -0.01 -0.03 -0.04 0.10 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.01 0.05 -0.03 0.03 0.01 -0.00 -0.02 -0.03 0.13 0.03 0.01 0.03 -0.02 -0.04 0.17 0.01 -0.02 0.11 0.04 0.06 -0.09 -0.04 0.06 -0.11 0.09 0.10 -0.13 -0.07 0.10 -0.17 0.06 0.14 -0.19 -0.02 0.14 -0.21 -0.01 0.01 0.02 0.04 -0.12 0.00 0.01 0.02 -0.12 0.00 0.03 -0.09 0.03 -0.02 -0.14 0.04 -0.06 -0.08 0.06 -0.11 -0.12 0.05 -0.13 -0.03 0.03 -0.07 0.07 0.01 -0.03 -0.03 0.05 0.03 -0.06 -0.04 -0.05 0.16 -0.04 -0.06 0.23 0.01 -0.02 0.14 -0.08 0.02 -0.08 0.15 0.10 -0.11 -0.13 0.10 -0.19 0.10 0.18 -0.22 -0.04 0.17 -0.26 -0.02 -0.04 0.00 -0.07 -0.09 -0.08 -0.08 0.08 -0.04 -0.01 0.04 -0.04 0.12 0.13 0.20 -0.16 0.09 -0.12 -0.01 0.00 0.08 -0.05 -0.04 0.00 -0.04 0.06 0.01 0.01 -0.02 0.13 0.01 0.02 0.13 -0.06 -0.06 -0.03 -0.04 0.06 -0.03 -0.05 -0.06 -0.03 -0.06 0.04 -0.07 0.01 0.03 -0.01 -0.12 0.07 -0.09 0.03 0.08 0.06 0.06 -0.04 -0.05 0.09 0.07 0.11 0.12 -0.05 -0.00 0.14 0.00 0.08 0.08 0.05 0.08 0.06 0.06 0.09 0.08 -0.04 -0.02 0.03 -0.03 -0.02 0.05 -0.12 -0.12 0.03 -0.11 -0.12 -0.06 -0.07 -0.02 -0.03 0.10 0.00 0.03 -0.07 0.15 0.00 -0.04 0.10 0.02 0.02 0.16 0.03 -0.04 0.16 0.04 0.07 0.17 -0.00 0.05 0.10 -0.08 -0.08 -0.05 -0.06 -0.01 -0.10 -0.01 0.13 0.09 0.04 -0.09 -0.11 0.16 -0.10 -0.03 0.20 -0.00 0.12 0.07 0.13 0.17 0.10 -0.05 -0.02 0.02 -0.02 -0.01 0.05 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1623,-.2128,-1.9903;-4.6763,.1997,-.5422;1.7448,1.6463,-.1619;1.8255,1.4619,2.0838;.8102,-3.3059,-.376;3.9522,1.6802,-2.6403;-.6465,3.5097,.2974;-1.0747,2.1375,-.162;-.171,2.2774,1.0775;.3096,4.2871,-.5873;-1.6225,4.4047,1.0392;-2.4478,1.6353,-.0029;1.2092,1.7659,1.0792;-3.0015,.674,-.7395;3.0694,1.0847,-.2452;3.066,-.4208,-.0235;3.5479,1.4314,-1.5887;1.9341,-1.1615,-.3536;4.188,-1.0399,.5279;1.9182,-2.5236,-.0713;4.1695,-2.4139,.758;3.028,-3.1619,.4727;-.449,-2.9596,.1101;-.6589,-2.0409,1.1383;-1.5186,-3.6388,-.4717;-1.963,-1.8024,1.5742;-2.8118,-3.3968,-.0181;-3.0414,-2.4773,1.0064;-.5478,1.7747,-1.0351;-.644,2.1388,2.0413;-.2691,4.9191,-1.2676;.9514,3.6422,-1.1849;.9433,4.9398,.0211;-2.2795,4.9126,.3266;-1.0701,5.1684,1.594;-2.2431,3.8591,1.7514;-3.074,2.0832,.7596;3.7273,1.5683,.4812;1.061,-.6865,-.782;5.061,-.4513,.7854;5.0366,-2.9017,1.1871;2.9846,-4.2248,.676;.1684,-1.5124,1.593;-1.3248,-4.3454,-1.27;-2.1282,-1.079,2.3644;-3.6425,-3.9228,-.4747;-4.0497,-2.281,1.3484; Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1623,-.2128,-1.9903;-4.6763,.1997,-.5422;1.7448,1.6463,-.1619;1.8255,1.4619,2.0838;.8102,-3.3059,-.376;3.9522,1.6802,-2.6403;-.6465,3.5097,.2974;-1.0747,2.1375,-.162;-.171,2.2774,1.0775;.3096,4.2871,-.5873;-1.6225,4.4047,1.0392;-2.4478,1.6353,-.0029;1.2092,1.7659,1.0792;-3.0015,.674,-.7395;3.0694,1.0847,-.2452;3.066,-.4208,-.0235;3.5479,1.4314,-1.5887;1.9341,-1.1615,-.3536;4.188,-1.0399,.5279;1.9182,-2.5236,-.0713;4.1695,-2.4139,.758;3.028,-3.1619,.4727;-.449,-2.9596,.1101;-.6589,-2.0409,1.1383;-1.5186,-3.6388,-.4717;-1.963,-1.8024,1.5742;-2.8118,-3.3968,-.0181;-3.0414,-2.4773,1.0064;-.5478,1.7747,-1.0351;-.644,2.1388,2.0412;-.2691,4.9191,-1.2675;.9514,3.6422,-1.1849;.9433,4.9398,.0211;-2.2795,4.9126,.3266;-1.0701,5.1684,1.594;-2.2431,3.8591,1.7514;-3.074,2.0832,.7596;3.7273,1.5683,.4812;1.061,-.6865,-.782;5.061,-.4513,.7854;5.0366,-2.9017,1.1871;2.9846,-4.2248,.676;.1684,-1.5124,1.593;-1.3248,-4.3454,-1.27;-2.1282,-1.079,2.3644;-3.6425,-3.9228,-.4747;-4.0497,-2.281,1.3484; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-zeta CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 774 A 746 A 746 1194 774 108 108 2961.9634156343 47 47 47 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 -0.0617325228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930415 0.000000 4.697309 6.592988 0.000000 5.941904 7.124817 2.254744 0.000000 4.583591 6.512979 5.044245 5.460268 0.000000 6.433794 9.002535 3.319082 5.185312 6.313513 0.000000 4.624776 5.282074 3.066173 3.673631 7.002059 5.755525 0.000000 3.170096 4.107441 2.861960 3.729856 5.764571 5.623281 1.509088 0.000000 4.424666 5.219019 2.367321 2.379836 5.852237 5.583803 1.534038 1.540364 0.000000 5.322426 6.447370 3.035462 4.173015 7.612451 4.927413 1.517003 2.591894 2.653541 0.000000 5.548875 5.432141 4.515447 4.651852 8.208177 7.213782 1.517752 2.623499 2.575616 2.528283 0.000000 2.728871 2.705177 4.195583 4.758738 5.930371 6.922307 2.616928 1.470683 2.600655 3.870039 3.071890 0.000000 4.970310 6.302430 1.357007 1.217228 5.291575 4.622338 2.663725 2.625805 1.471829 3.153150 3.870750 3.815914 0.000000 1.747871 1.751868 4.879098 5.647283 5.522755 7.278677 3.829124 2.487500 3.726108 4.903160 4.356947 1.331614 4.714784 0.000000 5.665659 7.801753 1.441207 2.667204 4.939501 2.621110 4.470279 4.276596 3.697551 4.241307 5.889459 5.549891 2.382984 6.104772 0.000000 5.589879 7.784406 2.457194 3.086115 3.679258 3.470878 5.416134 4.869260 4.355435 5.484463 6.811449 5.884675 3.073330 6.206847 1.521713 0.000000 5.955836 8.381567 2.309389 4.056442 5.604297 1.153783 5.046825 4.889080 4.653395 4.432203 6.517604 6.205260 3.563584 6.647513 1.467661 2.472375 0.000000 4.512185 6.751774 2.820711 3.582617 2.421270 4.168494 5.376215 4.469173 4.278434 5.690379 6.750648 5.210195 3.338885 5.279967 2.519070 1.392343 3.294334 0.000000 6.881319 9.014324 3.696125 3.776411 4.166748 4.182336 6.642661 6.186174 5.505165 6.682989 7.979132 7.174416 4.129181 7.498828 2.522489 1.395122 3.316176 2.423192 0.000000 5.066816 7.150177 4.174505 4.531833 1.390163 5.329952 6.566141 5.540005 5.360330 7.017033 7.859378 6.030110 4.497354 5.905395 3.791447 2.396134 4.538758 1.391146 2.777160 0.000000 7.244994 9.315000 4.817826 4.719547 3.656010 5.325178 7.648240 7.004575 6.399184 7.849327 8.950921 7.795065 5.132041 7.949847 3.802246 2.408559 4.547525 2.793046 1.393303 2.401699 0.000000 6.457775 8.466790 5.016817 5.041968 2.379016 5.830099 7.618599 6.731950 6.339123 8.000011 8.899466 7.295414 5.287664 7.248295 4.307015 2.785897 5.061389 2.425064 2.418985 1.391077 1.394187 0.000000 3.859016 5.317568 5.108941 5.349676 1.393535 6.961537 6.475026 5.142595 5.332803 7.319584 7.514806 5.012037 5.100904 4.521038 5.372303 4.338035 6.175950 3.021221 5.036059 2.413836 4.695514 3.501722 0.000000 3.923043 4.897335 4.589508 4.397279 2.460026 7.027515 5.613931 4.395785 4.346149 6.630140 6.517924 4.244579 4.240860 4.047760 5.057986 4.224796 6.098382 3.118153 4.986663 2.887431 4.857622 3.910592 1.394703 0.000000 3.802342 4.970902 6.219197 6.613005 2.354448 7.932486 7.242470 5.801636 6.262366 8.134843 8.184788 5.375765 6.249584 4.568445 6.588822 5.619177 7.254285 4.251214 6.349764 3.635337 5.947016 4.668114 1.394256 2.425837 0.000000 3.907929 3.981108 5.353074 5.026807 3.708719 8.054803 5.619760 4.396196 4.483605 6.849721 6.239375 3.813075 4.800080 3.544571 6.080343 5.454544 7.129627 4.394879 6.285788 4.276824 6.216683 5.288825 2.403054 1.395577 2.784865 0.000000 3.801210 4.084838 6.798239 7.037766 3.640759 8.854564 7.244849 5.802324 6.353773 8.313211 7.962099 5.045233 6.635199 4.138581 7.397536 6.588225 8.137833 5.256723 7.406102 4.810175 7.092678 5.865078 2.406292 2.794776 1.391607 2.407864 0.000000 3.857509 3.498120 6.424659 6.353368 4.175234 8.915882 6.487041 5.150648 5.554363 7.715275 7.026740 4.275935 6.006436 3.602774 7.183016 6.526078 8.088954 5.323243 7.386434 5.075517 7.215412 6.131170 2.785022 2.425756 2.419243 1.393113 1.395634 0.000000 2.733005 4.446113 2.456595 3.931682 5.300170 4.778738 2.189863 1.082325 2.203960 2.692173 3.517645 2.166728 2.749017 2.705397 3.766220 4.347781 4.147269 3.904594 5.726557 5.048305 6.558436 6.279332 4.871851 4.392560 5.528651 4.648289 5.736229 5.335214 0.000000 4.908007 5.166555 3.286767 2.561001 6.132140 6.576681 2.218177 2.244985 1.082548 3.526165 2.663782 2.772264 2.121082 3.928812 4.486509 4.957697 5.590119 4.824322 5.978537 5.724108 6.748605 6.636366 5.455337 4.276111 6.360849 4.182201 6.291479 5.303408 3.099271 0.000000 5.517508 6.497877 3.998581 5.250783 8.343289 5.494935 2.139619 3.099705 3.533735 1.094117 2.723467 4.138799 4.199344 5.075957 5.185852 6.417497 5.180407 6.531643 7.654983 7.849072 8.807762 8.899485 8.000225 7.374336 8.685147 7.491523 8.785226 8.219609 3.165227 4.338058 0.000000 5.020494 6.628385 2.378976 4.025224 6.996535 3.869460 2.183666 2.723178 2.870707 1.088532 3.486087 4.120659 2.951787 4.963264 3.451087 4.725302 3.434070 4.973172 5.944070 6.339716 7.127996 7.304514 6.871861 6.347293 7.721608 6.763914 8.066672 7.628395 2.399547 3.900519 1.768248 0.000000 6.343450 7.373273 3.394482 4.138654 8.256339 5.173175 2.156123 3.458083 3.073395 1.094328 2.811744 4.734935 3.356100 5.859697 4.410560 5.765708 4.656642 6.192517 6.822148 7.527310 8.064022 8.377751 8.021606 7.248747 8.938430 7.504352 9.143318 8.477054 3.654632 3.800801 1.769403 1.771471 0.000000 5.626015 5.358303 5.205960 5.643258 8.808245 7.621406 2.153057 3.064548 3.457517 2.816048 1.094274 3.298201 4.758030 4.429889 6.602348 7.559241 7.053119 7.423769 8.792159 8.548456 9.770058 9.663791 8.085147 7.185870 8.622263 6.837282 8.333611 7.460101 3.833972 3.648151 2.565775 3.786481 3.237325 0.000000 6.557182 6.500392 4.838528 4.728891 8.901144 7.437769 2.147437 3.502769 3.071342 2.727295 1.093672 4.114673 4.127555 5.419800 6.098755 7.138776 6.739485 7.272239 8.205308 8.418369 9.254373 9.351199 8.285596 7.235322 9.057272 7.027741 8.887858 7.917482 4.324496 3.091921 2.981954 3.760036 2.565142 1.770332 0.000000 5.530561 4.957044 4.945676 4.733938 8.073781 7.900391 2.187458 2.826649 2.692515 3.488392 1.090900 2.839849 4.092795 4.113940 6.317123 7.046511 7.112346 6.861926 8.176525 7.834306 9.025401 8.872039 7.239241 6.139628 7.853994 5.671172 7.490152 6.429736 3.870750 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7.185891 3.867670 3.405823 3.400426 2.152754 2.155192 1.082687 5.864517 5.622532 8.542648 8.155567 8.878655 7.478350 8.026869 6.412999 4.510533 8.720723 5.761992 9.309693 9.108933 7.328826 4.294509 4.306208 2.483854 2.487012 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1393,-.3002,1.8867;4.6328,-.0688,.3648;-1.6995,1.7503,.1193;-1.8523,1.5242,-2.1189;-1.0539,-3.2434,.4202;-3.8327,1.9675,2.6528;.7843,3.4576,-.4438;1.143,2.0722,.0351;.2156,2.2399,-1.1833;-.0997,4.309,.4478;1.7909,4.277,-1.2305;2.4791,1.4857,-.1484;-1.1919,1.8118,-1.1377;2.9949,.5086,.595;-3.0523,1.2706,.2496;-3.1439,-.2367,.0617;-3.4726,1.6732,1.5969;-2.0493,-1.0366,.3788;-4.3152,-.7991,-.4463;-2.1215,-2.4028,.1269;-4.3842,-2.1763,-.6459;-3.2816,-2.9849,-.3736;.2099,-2.983,-.1062;.4456,-2.1001,-1.1599;1.253,-3.7126,.4627;1.7491,-1.9491,-1.6347;2.5453,-3.5577,-.0297;2.8008,-2.6751,-1.0801;.6196,1.7598,.9294;.6532,2.0532,-2.1557;.5337,4.9193,1.0984;-.7619,3.7162,1.0763;-.71,4.9855,-.1584;2.496,4.7596,-.5469;1.2697,5.0606,-1.7878;2.3584,3.6806,-1.9463;3.1097,1.8794,-.9368;-3.7,1.7773,-.4701;-1.1382,-.6058,.7736;-5.1586,-.165,-.6941;-5.2901,-2.6203,-1.0412;-3.3066,-4.0526,-.5541;-.3611,-1.5328,-1.6047;1.0395,-4.3896,1.2815;1.9351,-1.2534,-2.4451;3.3557,-4.1228,.4169;3.8093,-2.5466,-1.4526; 0.1868825 0.1474277 0.0984967 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.40D-07 NBFU= 744 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96044371963 -2050.96044371978 -0.000000000149 -2050.96044372 2 2.043979893926e+03 -1.074230430787e+04 3.685445533444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.80886 2.81926 2.82426 2.82868 2.83918 2.84083 2.84802 2.85339 2.86352 2.86516 2.87205 2.87626 2.89271 2.89877 2.90989 2.91911 2.92405 2.93526 2.94436 2.95392 2.96043 2.96803 2.97116 2.99852 3.00966 3.01190 3.02038 3.04573 3.05021 3.06774 3.08771 3.10076 3.10600 3.11168 3.11649 3.12333 3.13446 3.14677 3.16617 3.18229 3.18865 3.19984 3.20341 3.21561 3.23011 3.24112 3.27614 3.28815 3.32366 3.34525 3.36352 3.37849 3.38353 3.39210 3.40526 3.42411 3.45839 3.46325 3.53522 3.55199 3.56244 3.58036 3.60071 3.62645 3.64248 3.64999 3.69327 3.70217 3.71624 3.73154 3.79722 3.82136 3.83483 3.84793 3.85875 3.90201 3.97355 3.97794 3.99998 4.01514 4.02525 4.04127 4.08650 4.11683 4.14430 4.16331 4.17238 4.18041 4.18686 4.23399 4.25590 4.31247 4.33491 4.53694 4.56962 4.63079 4.84663 4.85490 5.12081 5.13514 5.15569 5.25371 5.42930 5.43403 5.65795 5.88089 5.89818 9.80442 9.84463 23.54079 23.60284 23.64487 23.77558 23.80453 23.86647 23.88851 23.94898 23.95845 23.96653 23.97498 23.98675 24.00018 24.02311 24.07216 24.07997 24.09240 24.10388 24.18230 24.18970 24.20033 24.35524 25.96129 26.02309 26.13224 26.24854 26.61301 26.70355 35.87459 49.93694 49.97739 50.02520 215.80322 215.85091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.026132 0.087128 0.159561 -0.265080 -0.067804 -0.332825 0.764044 -0.020369 -0.130705 -0.528764 -0.520463 -1.693506 -0.525720 0.882731 0.614758 1.079680 -0.493042 0.106458 -0.609267 -0.881499 -0.211911 0.044831 -0.416141 0.119595 -0.162872 0.026142 -0.376946 -0.112258 0.204378 0.213719 0.166544 0.158424 0.164792 0.174428 0.170566 0.157926 0.202854 0.256995 0.208790 0.167019 0.176151 0.169353 0.186617 0.162025 0.166091 0.167495 0.163946 -0.00000 1.7288 2.8114 -4.2469 5.3786 -173.8812 -168.0470 -198.4352 12.9570 7.4644 -9.3635 6.2399 12.0741 -18.3140 12.9570 7.4644 -9.3635 -29.5597 60.5726 -21.4678 31.6633 -49.9647 -99.9460 83.1355 -24.8814 -14.2142 0.9297 -7298.3521 -5951.4782 -1657.3981 143.2357 337.8613 109.9543 -165.4762 130.4889 -115.7622 -2170.1306 -1780.7945 -1351.1356 -104.1612 149.3636 143.5127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cypermethrin-zeta CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9604437 RMSD=3.195e-09 Dipole=-0.6561395,1.1816113,1.6282477 Quadrupole=3.1851152,10.3841494,-13.5692646,-9.3289225,6.6035056,5.8416262 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.1623332654 -0.2128127877 -1.9902939356 0 -4.6763119073 0.1996808383 -0.5421605038 0 1.7447531506 1.6463429389 -0.1619265713 0 1.8255326425 1.4619447775 2.0838117973 0 0.8102048818 -3.3059477452 -0.3760331933 0 3.95222797 1.680167685 -2.6402760006 0 -0.6465368737 3.5097073225 0.2974460751 0 -1.074740946 2.1375311384 -0.1620330924 0 -0.1709562339 2.2773630025 1.0774599363 0 0.3096317973 4.2870896898 -0.587265889 0 -1.6224972892 4.4046521304 1.0391637014 0 -2.4477990328 1.6352518336 -0.0028580162 0 1.2091597731 1.7659357197 1.0791633784 0 -3.0014605632 0.6739929953 -0.7394969645 0 3.0693941214 1.0846817983 -0.2452353164 0 3.06597356 -0.4207845234 -0.0234946247 0 3.5479421479 1.4313990969 -1.588666322 0 1.9341479906 -1.1614670032 -0.3536168059 0 4.1880189844 -1.0398955777 0.5279405776 0 1.9181718639 -2.523574264 -0.0713146015 0 4.1694592065 -2.413940024 0.7580483489 0 3.0280090305 -3.1618779849 0.4726760525 0 -0.4490143789 -2.9595940919 0.1101198399 0 -0.6588678773 -2.0408830744 1.138286797 0 -1.5186303091 -3.6388028592 -0.4717273709 0 -1.9630069559 -1.8024108681 1.5741633808 0 -2.8117761638 -3.3968117051 -0.0180939938 0 -3.0414006967 -2.4772599541 1.0063533798 0 -0.5478472293 1.7747191891 -1.0350608395 0 -0.6440443245 2.1387778968 2.0412503793 0 -0.2690855815 4.919063333 -1.2675504287 0 0.9514003635 3.6422363371 -1.1849267265 0 0.9432545763 4.9397622787 0.0210878006 0 -2.2795066551 4.9126373885 0.3266157715 0 -1.070149595 5.1683539596 1.5939522075 0 -2.2430642503 3.8590683127 1.7514125558 0 -3.0739820497 2.0832241449 0.7596431365 0 3.7273146185 1.5682838438 0.4811885859 0 1.0610206037 -0.6865293666 -0.7820305871 0 5.0610392139 -0.4513411076 0.7853816612 0 5.0366100555 -2.9017299675 1.1870549652 0 2.984555768 -4.2248447967 0.6759986621 0 0.1683637771 -1.5123580245 1.5930228227 0 -1.3247682556 -4.3454364566 -1.2700279583 0 -2.1281751924 -1.0789521784 2.3644369605 0 -3.6425363884 -3.9228087221 -0.4747473344 0 -4.0497148523 -2.2809753704 1.3483868047 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1623,-.2128,-1.9903;-4.6763,.1997,-.5422;1.7448,1.6463,-.1619;1.8255,1.4619,2.0838;.8102,-3.3059,-.376;3.9522,1.6802,-2.6403;-.6465,3.5097,.2974;-1.0747,2.1375,-.162;-.171,2.2774,1.0775;.3096,4.2871,-.5873;-1.6225,4.4047,1.0392;-2.4478,1.6353,-.0029;1.2092,1.7659,1.0792;-3.0015,.674,-.7395;3.0694,1.0847,-.2452;3.066,-.4208,-.0235;3.5479,1.4314,-1.5887;1.9341,-1.1615,-.3536;4.188,-1.0399,.5279;1.9182,-2.5236,-.0713;4.1695,-2.4139,.758;3.028,-3.1619,.4727;-.449,-2.9596,.1101;-.6589,-2.0409,1.1383;-1.5186,-3.6388,-.4717;-1.963,-1.8024,1.5742;-2.8118,-3.3968,-.0181;-3.0414,-2.4773,1.0064;-.5478,1.7747,-1.0351;-.644,2.1388,2.0412;-.2691,4.9191,-1.2675;.9514,3.6422,-1.1849;.9433,4.9398,.0211;-2.2795,4.9126,.3266;-1.0701,5.1684,1.594;-2.2431,3.8591,1.7514;-3.074,2.0832,.7596;3.7273,1.5683,.4812;1.061,-.6865,-.782;5.061,-.4513,.7854;5.0366,-2.9017,1.1871;2.9846,-4.2248,.676;.1684,-1.5124,1.593;-1.3248,-4.3454,-1.27;-2.1282,-1.079,2.3644;-3.6425,-3.9228,-.4747;-4.0497,-2.281,1.3484; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Cypermethrin-zeta CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 774 A 746 A 746 1194 774 108 108 2961.9634156343 47 47 47 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 -0.0617325228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930415 0.000000 4.697309 6.592988 0.000000 5.941904 7.124817 2.254744 0.000000 4.583591 6.512979 5.044245 5.460268 0.000000 6.433794 9.002535 3.319082 5.185312 6.313513 0.000000 4.624776 5.282074 3.066173 3.673631 7.002059 5.755525 0.000000 3.170096 4.107441 2.861960 3.729856 5.764571 5.623281 1.509088 0.000000 4.424666 5.219019 2.367321 2.379836 5.852237 5.583803 1.534038 1.540364 0.000000 5.322426 6.447370 3.035462 4.173015 7.612451 4.927413 1.517003 2.591894 2.653541 0.000000 5.548875 5.432141 4.515447 4.651852 8.208177 7.213782 1.517752 2.623499 2.575616 2.528283 0.000000 2.728871 2.705177 4.195583 4.758738 5.930371 6.922307 2.616928 1.470683 2.600655 3.870039 3.071890 0.000000 4.970310 6.302430 1.357007 1.217228 5.291575 4.622338 2.663725 2.625805 1.471829 3.153150 3.870750 3.815914 0.000000 1.747871 1.751868 4.879098 5.647283 5.522755 7.278677 3.829124 2.487500 3.726108 4.903160 4.356947 1.331614 4.714784 0.000000 5.665659 7.801753 1.441207 2.667204 4.939501 2.621110 4.470279 4.276596 3.697551 4.241307 5.889459 5.549891 2.382984 6.104772 0.000000 5.589879 7.784406 2.457194 3.086115 3.679258 3.470878 5.416134 4.869260 4.355435 5.484463 6.811449 5.884675 3.073330 6.206847 1.521713 0.000000 5.955836 8.381567 2.309389 4.056442 5.604297 1.153783 5.046825 4.889080 4.653395 4.432203 6.517604 6.205260 3.563584 6.647513 1.467661 2.472375 0.000000 4.512185 6.751774 2.820711 3.582617 2.421270 4.168494 5.376215 4.469173 4.278434 5.690379 6.750648 5.210195 3.338885 5.279967 2.519070 1.392343 3.294334 0.000000 6.881319 9.014324 3.696125 3.776411 4.166748 4.182336 6.642661 6.186174 5.505165 6.682989 7.979132 7.174416 4.129181 7.498828 2.522489 1.395122 3.316176 2.423192 0.000000 5.066816 7.150177 4.174505 4.531833 1.390163 5.329952 6.566141 5.540005 5.360330 7.017033 7.859378 6.030110 4.497354 5.905395 3.791447 2.396134 4.538758 1.391146 2.777160 0.000000 7.244994 9.315000 4.817826 4.719547 3.656010 5.325178 7.648240 7.004575 6.399184 7.849327 8.950921 7.795065 5.132041 7.949847 3.802246 2.408559 4.547525 2.793046 1.393303 2.401699 0.000000 6.457775 8.466790 5.016817 5.041968 2.379016 5.830099 7.618599 6.731950 6.339123 8.000011 8.899466 7.295414 5.287664 7.248295 4.307015 2.785897 5.061389 2.425064 2.418985 1.391077 1.394187 0.000000 3.859016 5.317568 5.108941 5.349676 1.393535 6.961537 6.475026 5.142595 5.332803 7.319584 7.514806 5.012037 5.100904 4.521038 5.372303 4.338035 6.175950 3.021221 5.036059 2.413836 4.695514 3.501722 0.000000 3.923043 4.897335 4.589508 4.397279 2.460026 7.027515 5.613931 4.395785 4.346149 6.630140 6.517924 4.244579 4.240860 4.047760 5.057986 4.224796 6.098382 3.118153 4.986663 2.887431 4.857622 3.910592 1.394703 0.000000 3.802342 4.970902 6.219197 6.613005 2.354448 7.932486 7.242470 5.801636 6.262366 8.134843 8.184788 5.375765 6.249584 4.568445 6.588822 5.619177 7.254285 4.251214 6.349764 3.635337 5.947016 4.668114 1.394256 2.425837 0.000000 3.907929 3.981108 5.353074 5.026807 3.708719 8.054803 5.619760 4.396196 4.483605 6.849721 6.239375 3.813075 4.800080 3.544571 6.080343 5.454544 7.129627 4.394879 6.285788 4.276824 6.216683 5.288825 2.403054 1.395577 2.784865 0.000000 3.801210 4.084838 6.798239 7.037766 3.640759 8.854564 7.244849 5.802324 6.353773 8.313211 7.962099 5.045233 6.635199 4.138581 7.397536 6.588225 8.137833 5.256723 7.406102 4.810175 7.092678 5.865078 2.406292 2.794776 1.391607 2.407864 0.000000 3.857509 3.498120 6.424659 6.353368 4.175234 8.915882 6.487041 5.150648 5.554363 7.715275 7.026740 4.275935 6.006436 3.602774 7.183016 6.526078 8.088954 5.323243 7.386434 5.075517 7.215412 6.131170 2.785022 2.425756 2.419243 1.393113 1.395634 0.000000 2.733005 4.446113 2.456595 3.931682 5.300170 4.778738 2.189863 1.082325 2.203960 2.692173 3.517645 2.166728 2.749017 2.705397 3.766220 4.347781 4.147269 3.904594 5.726557 5.048305 6.558436 6.279332 4.871851 4.392560 5.528651 4.648289 5.736229 5.335214 0.000000 4.908007 5.166555 3.286767 2.561001 6.132140 6.576681 2.218177 2.244985 1.082548 3.526165 2.663782 2.772264 2.121082 3.928812 4.486509 4.957697 5.590119 4.824322 5.978537 5.724108 6.748605 6.636366 5.455337 4.276111 6.360849 4.182201 6.291479 5.303408 3.099271 0.000000 5.517508 6.497877 3.998581 5.250783 8.343289 5.494935 2.139619 3.099705 3.533735 1.094117 2.723467 4.138799 4.199344 5.075957 5.185852 6.417497 5.180407 6.531643 7.654983 7.849072 8.807762 8.899485 8.000225 7.374336 8.685147 7.491523 8.785226 8.219609 3.165227 4.338058 0.000000 5.020494 6.628385 2.378976 4.025224 6.996535 3.869460 2.183666 2.723178 2.870707 1.088532 3.486087 4.120659 2.951787 4.963264 3.451087 4.725302 3.434070 4.973172 5.944070 6.339716 7.127996 7.304514 6.871861 6.347293 7.721608 6.763914 8.066672 7.628395 2.399547 3.900519 1.768248 0.000000 6.343450 7.373273 3.394482 4.138654 8.256339 5.173175 2.156123 3.458083 3.073395 1.094328 2.811744 4.734935 3.356100 5.859697 4.410560 5.765708 4.656642 6.192517 6.822148 7.527310 8.064022 8.377751 8.021606 7.248747 8.938430 7.504352 9.143318 8.477054 3.654632 3.800801 1.769403 1.771471 0.000000 5.626015 5.358303 5.205960 5.643258 8.808245 7.621406 2.153057 3.064548 3.457517 2.816048 1.094274 3.298201 4.758030 4.429889 6.602348 7.559241 7.053119 7.423769 8.792159 8.548456 9.770058 9.663791 8.085147 7.185870 8.622263 6.837282 8.333611 7.460101 3.833972 3.648151 2.565775 3.786481 3.237325 0.000000 6.557182 6.500392 4.838528 4.728891 8.901144 7.437769 2.147437 3.502769 3.071342 2.727295 1.093672 4.114673 4.127555 5.419800 6.098755 7.138776 6.739485 7.272239 8.205308 8.418369 9.254373 9.351199 8.285596 7.235322 9.057272 7.027741 8.887858 7.917482 4.324496 3.091921 2.981954 3.760036 2.565142 1.770332 0.000000 5.530561 4.957044 4.945676 4.733938 8.073781 7.900391 2.187458 2.826649 2.692515 3.488392 1.090900 2.839849 4.092795 4.113940 6.317123 7.046511 7.112346 6.861926 8.176525 7.834306 9.025401 8.872039 7.239241 6.139628 7.853994 5.671172 7.490152 6.429736 3.870750 2.366489 3.759564 4.344388 3.783458 1.772394 1.764866 0.000000 3.696626 2.794618 4.925481 5.113184 6.739424 7.815979 2.853239 2.202136 2.926817 4.256763 2.752084 1.083602 4.306747 2.058789 6.304597 6.677007 7.056154 6.070316 7.908490 6.843587 8.525956 8.051568 5.722093 4.794206 6.056153 4.122605 5.541157 4.567269 3.114080 2.747763 4.474253 4.734509 4.984322 2.970570 3.772193 2.197192 0.000000 6.630873 8.575620 2.085723 2.489274 5.744780 3.131556 4.788890 4.878270 4.006850 4.496004 6.080856 6.194418 2.595716 6.896829 1.092896 2.156031 2.082117 3.371036 2.648969 4.507944 4.016248 4.781583 6.170988 5.718082 7.452633 6.703427 8.225641 7.903020 4.540775 4.676327 5.500639 3.844856 4.396538 6.876809 6.100362 6.519708 6.826444 0.000000 3.474812 5.810326 2.508847 3.662441 2.662535 4.172938 4.657191 3.594606 3.709465 5.033826 6.036402 4.278971 3.082300 4.284458 2.731099 2.160054 3.364678 1.082338 3.408667 2.148153 3.875330 3.401571 2.871056 2.912028 3.932786 3.992691 4.788297 4.820259 2.951309 4.342870 5.781659 4.348857 5.684543 6.613538 6.668346 6.164233 5.210234 3.713358 0.000000 7.741988 9.848970 4.036759 3.976819 5.250453 4.184247 6.964511 6.726638 5.908038 6.849289 8.265273 7.833125 4.454167 8.282242 2.718122 2.153021 3.386780 3.402800 1.083899 3.860789 2.155796 3.402647 6.091634 5.947144 7.418375 7.196165 8.444086 8.354802 6.303092 6.390141 7.840026 6.126061 6.826734 9.103095 8.356209 8.535969 8.520754 2.439311 4.302586 0.000000 8.315684 10.341653 5.774170 5.491525 4.524283 6.067795 8.613715 8.035098 7.345322 8.784741 9.886799 8.832694 6.037228 9.005997 4.670425 3.391744 5.356936 3.876526 2.149643 3.383955 1.083483 2.147671 5.590636 5.760374 6.801912 7.095984 7.955794 8.091173 7.615323 7.642395 9.764236 8.070857 8.922110 10.739193 10.128392 9.950907 9.529646 4.711000 4.958803 2.483212 0.000000 7.049538 8.930243 6.058884 5.972005 2.584365 6.841289 8.552861 7.593419 7.238586 9.011331 9.789027 8.019480 6.261312 7.863500 5.389522 3.868694 6.118759 3.398198 3.407953 2.142422 2.165665 1.083110 3.702767 4.272930 4.683952 5.581511 5.896174 6.282940 7.169405 7.451600 9.898213 8.335930 9.412005 10.551114 10.272072 9.686804 8.746691 5.843799 4.283166 4.308489 2.494542 0.000000 4.467788 5.564258 3.942365 3.439994 2.739727 6.513883 5.250116 4.236416 3.839652 6.197355 6.206847 4.393016 3.477717 4.502062 4.305785 3.492965 5.496399 2.651514 4.185122 2.618092 4.185546 3.486211 2.162094 1.081867 3.410412 2.151099 3.876609 3.402617 4.269035 3.767188 7.052476 5.907622 6.685902 6.991167 6.794544 5.890016 4.912793 4.836596 2.668278 5.071126 5.078876 4.016149 0.000000 4.277719 5.693920 6.822849 7.409340 2.537297 8.126018 8.038673 6.581720 7.120636 8.812374 9.054560 6.215750 7.020567 5.318593 7.060102 6.019581 7.564170 4.647365 6.674587 3.908037 6.166872 4.835752 2.142968 3.399172 1.083604 3.868301 2.162966 3.408639 6.173744 7.312522 9.324453 8.306088 9.644990 9.443131 9.938784 8.791261 6.964696 7.972602 4.395194 7.756753 6.970558 4.729887 4.295676 0.000000 4.440163 4.071389 5.367431 4.708154 4.593883 8.344531 5.246284 4.223570 4.092905 6.591651 5.664095 3.615681 4.569805 3.670129 6.205355 5.754527 7.358478 4.888465 6.577884 4.938901 6.634974 5.873974 3.382062 2.141873 3.868877 1.084069 3.393558 2.152588 4.711418 3.558213 7.254222 6.661185 7.151915 6.330463 6.382938 4.977253 3.670051 6.696360 4.497246 7.387294 7.486180 6.235983 2.461100 4.952244 0.000000 4.272230 4.250665 7.754753 8.089597 4.496350 9.683145 8.050751 6.589316 7.273469 9.112339 8.701672 5.704570 7.636453 4.648834 8.377210 7.581023 9.033899 6.224073 8.404414 5.748225 8.051319 6.780325 3.386508 3.878892 2.142813 3.393367 1.084144 2.155141 6.507909 7.215541 9.496705 8.879106 9.991021 8.975809 9.671915 8.214129 6.157873 9.240163 5.717637 9.454694 8.895604 6.733037 4.960736 2.486591 4.294389 0.000000 4.357327 3.181265 7.161057 7.004915 5.257662 9.779119 6.798390 5.536699 5.991379 8.117274 7.119313 4.441715 6.641215 3.766953 8.034239 7.481670 8.951670 6.321134 8.371002 6.139225 8.241420 7.185891 3.867670 3.405823 3.400426 2.152754 2.155192 1.082687 5.864517 5.622532 8.542648 8.155567 8.878655 7.478350 8.026869 6.412999 4.510533 8.720723 5.761992 9.309693 9.108933 7.328826 4.294509 4.306208 2.483854 2.487012 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1393,-.3002,1.8867;4.6328,-.0688,.3648;-1.6995,1.7503,.1193;-1.8523,1.5242,-2.1189;-1.0539,-3.2434,.4202;-3.8327,1.9675,2.6528;.7843,3.4576,-.4438;1.143,2.0722,.0351;.2156,2.2399,-1.1833;-.0997,4.309,.4478;1.7909,4.277,-1.2305;2.4791,1.4857,-.1484;-1.1919,1.8118,-1.1377;2.9949,.5086,.595;-3.0523,1.2706,.2496;-3.1439,-.2367,.0617;-3.4726,1.6732,1.5969;-2.0493,-1.0366,.3788;-4.3152,-.7991,-.4463;-2.1215,-2.4028,.1269;-4.3842,-2.1763,-.6459;-3.2816,-2.9849,-.3736;.2099,-2.983,-.1062;.4456,-2.1001,-1.1599;1.253,-3.7126,.4627;1.7491,-1.9491,-1.6347;2.5453,-3.5577,-.0297;2.8008,-2.6751,-1.0801;.6196,1.7598,.9294;.6532,2.0532,-2.1557;.5337,4.9193,1.0984;-.7619,3.7162,1.0763;-.71,4.9855,-.1584;2.496,4.7596,-.5469;1.2697,5.0606,-1.7878;2.3584,3.6806,-1.9463;3.1097,1.8794,-.9368;-3.7,1.7773,-.4701;-1.1382,-.6058,.7736;-5.1586,-.165,-.6941;-5.2901,-2.6203,-1.0412;-3.3066,-4.0526,-.5541;-.3611,-1.5328,-1.6047;1.0395,-4.3896,1.2815;1.9351,-1.2534,-2.4451;3.3557,-4.1228,.4169;3.8093,-2.5466,-1.4526; 0.1868825 0.1474277 0.0984967 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.40D-07 NBFU= 744 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96044371963 -2050.96044371956 0.000000000075 -2050.96044372 2 2.043979893926e+03 -1.074230430787e+04 3.685445533444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.4778 276.89 0.0229 0.000 108 109 0.68155 -2050.79588753 2 Singlet-A 4.7113 263.16 0.0298 0.000 108 110 0.69168 3 Singlet-A 4.8107 257.72 0.0550 0.000 108 109 0.10418 108 111 0.66862 4 Singlet-A 4.8915 253.47 0.0854 0.000 107 109 0.60470 107 110 -0.25405 108 112 0.11396 5 Singlet-A 5.0366 246.17 0.0181 0.000 106 115 -0.12481 107 109 -0.23140 107 110 -0.28132 108 112 0.50319 108 113 -0.18792 6 Singlet-A 5.0633 244.87 0.1633 0.000 107 109 0.17143 107 110 0.54009 107 111 -0.12631 108 112 0.29308 7 Singlet-A 5.1757 239.55 0.0023 0.000 105 109 0.14584 107 109 -0.15715 107 111 -0.24584 107 112 0.45706 107 113 0.35222 108 113 0.12527 8 Singlet-A 5.2376 236.72 0.0137 0.000 104 110 0.12980 104 111 0.22853 105 109 0.52601 106 111 0.13807 108 113 -0.22197 9 Singlet-A 5.2499 236.16 0.0066 0.000 105 109 0.13579 107 111 0.21268 108 112 0.30907 108 113 0.55182 10 Singlet-A 5.3557 231.50 0.0017 0.000 106 109 0.16132 107 111 0.56886 107 112 0.17625 107 113 0.25112 108 113 -0.15587 PT60005.100S Wed Oct 9 10:23:38 2024 -101.57013 -101.56952 -19.19292 -19.17257 -19.13249 -14.33740 -10.32601 -10.29236 -10.28683 -10.24719 -10.24306 -10.23736 -10.20902 -10.20765 -10.20108 -10.20012 -10.19920 -10.18751 -10.18657 -10.18477 -10.18409 -10.17744 -10.17693 -10.17598 -10.17422 -10.16947 -10.16040 -10.15812 -9.48487 -9.48410 -7.24965 -7.24896 -7.23950 -7.23928 -7.23870 -7.23853 -1.13460 -1.08637 -1.04531 -0.93677 -0.92230 -0.89525 -0.88078 -0.85938 -0.84165 -0.81681 -0.77337 -0.77174 -0.75713 -0.75268 -0.73860 -0.72863 -0.69296 -0.67193 -0.64683 -0.63263 -0.61379 -0.59990 -0.59482 -0.58162 -0.56271 -0.55733 -0.54257 -0.51913 -0.50744 -0.50396 -0.49441 -0.48958 -0.48591 -0.48566 -0.47618 -0.46984 -0.45653 -0.44465 -0.44157 -0.43831 -0.42976 -0.42782 -0.42051 -0.41368 -0.41167 -0.40810 -0.40236 -0.39650 -0.39099 -0.38529 -0.38410 -0.37909 -0.37596 -0.37225 -0.36653 -0.36353 -0.36110 -0.35084 -0.34596 -0.34367 -0.33856 -0.33625 -0.33297 -0.32990 -0.32035 -0.31126 -0.28899 -0.27183 -0.26446 -0.26196 -0.24398 -0.23160 -0.04268 -0.03716 -0.02977 -0.01966 -0.01441 -0.00941 -0.00337 -0.00187 0.00338 0.01066 0.01404 0.01699 0.01819 0.02194 0.02886 0.03073 0.03503 0.03683 0.04081 0.04531 0.04948 0.05084 0.05431 0.05737 0.06135 0.06312 0.06851 0.07130 0.07342 0.07819 0.08092 0.08717 0.08890 0.09168 0.09421 0.09433 0.09718 0.09938 0.10418 0.10578 0.11125 0.11357 0.11473 0.11807 0.12140 0.12199 0.12603 0.12726 0.13220 0.13298 0.13592 0.13884 0.14161 0.14345 0.14714 0.14746 0.15058 0.15363 0.15717 0.15766 0.15941 0.16182 0.16691 0.16760 0.17101 0.17226 0.17646 0.17822 0.18036 0.18338 0.18533 0.18755 0.18971 0.19301 0.19583 0.19826 0.20138 0.20335 0.20518 0.20675 0.20867 0.21140 0.21380 0.21588 0.21771 0.21964 0.22142 0.22339 0.22593 0.22966 0.23054 0.23309 0.23577 0.23897 0.24064 0.24171 0.24298 0.24546 0.24575 0.24889 0.25279 0.25424 0.25582 0.25661 0.25714 0.26169 0.26453 0.26622 0.26785 0.27136 0.27232 0.27377 0.27604 0.27740 0.27929 0.28350 0.28441 0.28848 0.28963 0.29228 0.29589 0.29659 0.30179 0.30372 0.30734 0.31075 0.31277 0.31763 0.31924 0.32248 0.32524 0.32853 0.33328 0.33396 0.33923 0.34024 0.34510 0.34941 0.35533 0.35796 0.36101 0.36411 0.36452 0.37028 0.37205 0.37606 0.38165 0.38402 0.38573 0.38940 0.39430 0.40052 0.40361 0.40908 0.41222 0.41929 0.42910 0.43553 0.43827 0.44463 0.45359 0.46196 0.46869 0.47142 0.47623 0.48159 0.48346 0.49075 0.49676 0.50134 0.50971 0.51763 0.52156 0.52496 0.53468 0.53852 0.54719 0.54903 0.55731 0.55858 0.56263 0.56904 0.57774 0.58209 0.58363 0.58873 0.59116 0.59470 0.60212 0.60692 0.60876 0.61285 0.62074 0.62432 0.62690 0.63519 0.63773 0.64288 0.64536 0.64848 0.65546 0.65913 0.66489 0.66817 0.67442 0.67757 0.67891 0.68294 0.68454 0.68676 0.69116 0.69443 0.70114 0.70285 0.70893 0.71080 0.71244 0.71768 0.72178 0.72449 0.72813 0.73175 0.73518 0.73912 0.74425 0.74669 0.75187 0.76037 0.76404 0.76738 0.77022 0.77605 0.77732 0.78340 0.78679 0.79290 0.79960 0.80079 0.81054 0.81519 0.81735 0.82458 0.82568 0.82868 0.83169 0.83581 0.84057 0.84738 0.85031 0.85516 0.86016 0.86452 0.86816 0.88172 0.88818 0.89539 0.89744 0.90089 0.90925 0.91309 0.91474 0.92049 0.92872 0.92974 0.93934 0.94760 0.95029 0.95511 0.96143 0.96636 0.97069 0.98040 0.98378 0.99233 0.99658 1.00319 1.00486 1.01750 1.01930 1.02489 1.02915 1.03096 1.03785 1.04399 1.05844 1.06397 1.06854 1.07322 1.07990 1.08626 1.09106 1.09492 1.10356 1.11392 1.11794 1.12631 1.12843 1.13858 1.14596 1.15022 1.15985 1.16651 1.17208 1.18562 1.20017 1.21767 1.22247 1.23487 1.24291 1.25054 1.26496 1.26939 1.27673 1.28118 1.30466 1.31571 1.32070 1.33302 1.34293 1.34624 1.36145 1.37093 1.37960 1.38948 1.39756 1.40279 1.42146 1.43555 1.44865 1.46202 1.46725 1.47484 1.48145 1.48637 1.49422 1.51088 1.51176 1.51596 1.52327 1.52555 1.52861 1.53511 1.54585 1.54928 1.56078 1.56374 1.57570 1.57715 1.57874 1.58485 1.58854 1.59715 1.60628 1.61289 1.61915 1.62756 1.63847 1.64241 1.64695 1.65660 1.66977 1.67356 1.67862 1.68126 1.68389 1.69056 1.70121 1.71107 1.71173 1.72431 1.72791 1.73117 1.73274 1.74781 1.75155 1.76041 1.76830 1.77544 1.77801 1.79006 1.80063 1.80972 1.81185 1.82237 1.82948 1.83438 1.84800 1.85029 1.85945 1.86261 1.87358 1.88865 1.89911 1.90480 1.91946 1.92045 1.92225 1.93229 1.93412 1.94324 1.95020 1.95352 1.96469 1.97279 1.98579 1.98778 1.99203 1.99744 2.00669 2.01443 2.01959 2.02434 2.02716 2.03239 2.04752 2.05264 2.05723 2.07731 2.07820 2.08246 2.08559 2.09662 2.10252 2.11226 2.11786 2.12829 2.14396 2.14507 2.17376 2.19145 2.19612 2.21043 2.22192 2.23443 2.24259 2.25370 2.27131 2.27990 2.28536 2.31248 2.32578 2.33847 2.34410 2.34938 2.35462 2.36775 2.38562 2.39776 2.40277 2.41323 2.42322 2.43256 2.44919 2.45444 2.46205 2.47746 2.48926 2.49672 2.49835 2.51155 2.51949 2.53173 2.53969 2.54901 2.56603 2.57768 2.60506 2.62396 2.62759 2.63624 2.63852 2.64008 2.64720 2.66348 2.66871 2.67459 2.70338 2.71181 2.72418 2.72504 2.72766 2.73262 2.73973 2.74548 2.75871 2.76040 2.77207 2.77471 2.78003 2.78155 2.78819 2.79220 2.79299 2.80886 2.81926 2.82426 2.82868 2.83918 2.84083 2.84802 2.85339 2.86352 2.86516 2.87205 2.87626 2.89271 2.89877 2.90989 2.91911 2.92405 2.93526 2.94436 2.95392 2.96043 2.96803 2.97116 2.99852 3.00966 3.01190 3.02038 3.04573 3.05021 3.06774 3.08771 3.10076 3.10600 3.11168 3.11649 3.12333 3.13446 3.14677 3.16617 3.18229 3.18865 3.19984 3.20341 3.21561 3.23011 3.24112 3.27614 3.28815 3.32366 3.34525 3.36352 3.37849 3.38353 3.39210 3.40526 3.42411 3.45839 3.46325 3.53522 3.55199 3.56244 3.58036 3.60071 3.62645 3.64248 3.64999 3.69327 3.70217 3.71624 3.73154 3.79722 3.82136 3.83483 3.84793 3.85875 3.90201 3.97355 3.97794 3.99998 4.01514 4.02525 4.04127 4.08650 4.11683 4.14430 4.16331 4.17238 4.18041 4.18686 4.23399 4.25590 4.31247 4.33491 4.53694 4.56962 4.63079 4.84663 4.85490 5.12081 5.13514 5.15569 5.25371 5.42930 5.43403 5.65795 5.88089 5.89818 9.80442 9.84463 23.54079 23.60284 23.64487 23.77558 23.80453 23.86647 23.88851 23.94898 23.95845 23.96653 23.97498 23.98675 24.00018 24.02311 24.07216 24.07997 24.09240 24.10388 24.18230 24.18970 24.20033 24.35524 25.96129 26.02309 26.13224 26.24854 26.61301 26.70355 35.87459 49.93694 49.97739 50.02520 215.80322 215.85091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.026132 0.087128 0.159561 -0.265080 -0.067804 -0.332825 0.764044 -0.020369 -0.130705 -0.528764 -0.520463 -1.693506 -0.525720 0.882731 0.614758 1.079680 -0.493042 0.106458 -0.609267 -0.881499 -0.211911 0.044831 -0.416141 0.119595 -0.162872 0.026142 -0.376946 -0.112258 0.204378 0.213719 0.166544 0.158424 0.164792 0.174428 0.170566 0.157926 0.202854 0.256995 0.208790 0.167019 0.176151 0.169353 0.186617 0.162025 0.166091 0.167495 0.163946 -0.00000 1.7288 2.8114 -4.2469 5.3786 -173.8812 -168.0470 -198.4352 12.9570 7.4644 -9.3635 6.2399 12.0741 -18.3140 12.9570 7.4644 -9.3635 -29.5597 60.5726 -21.4678 31.6633 -49.9647 -99.9460 83.1355 -24.8814 -14.2142 0.9297 -7298.3521 -5951.4782 -1657.3981 143.2357 337.8613 109.9543 -165.4762 130.4889 -115.7622 -2170.1306 -1780.7945 -1351.1356 -104.1612 149.3636 143.5127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cypermethrin-zeta CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9604437 RMSD=3.130e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.1623332654 -0.2128127877 -1.9902939356 0 -4.6763119073 0.1996808383 -0.5421605038 0 1.7447531506 1.6463429389 -0.1619265713 0 1.8255326425 1.4619447775 2.0838117973 0 0.8102048818 -3.3059477452 -0.3760331933 0 3.95222797 1.680167685 -2.6402760006 0 -0.6465368737 3.5097073225 0.2974460751 0 -1.074740946 2.1375311384 -0.1620330924 0 -0.1709562339 2.2773630025 1.0774599363 0 0.3096317973 4.2870896898 -0.587265889 0 -1.6224972892 4.4046521304 1.0391637014 0 -2.4477990328 1.6352518336 -0.0028580162 0 1.2091597731 1.7659357197 1.0791633784 0 -3.0014605632 0.6739929953 -0.7394969645 0 3.0693941214 1.0846817983 -0.2452353164 0 3.06597356 -0.4207845234 -0.0234946247 0 3.5479421479 1.4313990969 -1.588666322 0 1.9341479906 -1.1614670032 -0.3536168059 0 4.1880189844 -1.0398955777 0.5279405776 0 1.9181718639 -2.523574264 -0.0713146015 0 4.1694592065 -2.413940024 0.7580483489 0 3.0280090305 -3.1618779849 0.4726760525 0 -0.4490143789 -2.9595940919 0.1101198399 0 -0.6588678773 -2.0408830744 1.138286797 0 -1.5186303091 -3.6388028592 -0.4717273709 0 -1.9630069559 -1.8024108681 1.5741633808 0 -2.8117761638 -3.3968117051 -0.0180939938 0 -3.0414006967 -2.4772599541 1.0063533798 0 -0.5478472293 1.7747191891 -1.0350608395 0 -0.6440443245 2.1387778968 2.0412503793 0 -0.2690855815 4.919063333 -1.2675504287 0 0.9514003635 3.6422363371 -1.1849267265 0 0.9432545763 4.9397622787 0.0210878006 0 -2.2795066551 4.9126373885 0.3266157715 0 -1.070149595 5.1683539596 1.5939522075 0 -2.2430642503 3.8590683127 1.7514125558 0 -3.0739820497 2.0832241449 0.7596431365 0 3.7273146185 1.5682838438 0.4811885859 0 1.0610206037 -0.6865293666 -0.7820305871 0 5.0610392139 -0.4513411076 0.7853816612 0 5.0366100555 -2.9017299675 1.1870549652 0 2.984555768 -4.2248447967 0.6759986621 0 0.1683637771 -1.5123580245 1.5930228227 0 -1.3247682556 -4.3454364566 -1.2700279583 0 -2.1281751924 -1.0789521784 2.3644369605 0 -3.6425363884 -3.9228087221 -0.4747473344 0 -4.0497148523 -2.2809753704 1.3483868047 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1623,-.2128,-1.9903;-4.6763,.1997,-.5422;1.7448,1.6463,-.1619;1.8255,1.4619,2.0838;.8102,-3.3059,-.376;3.9522,1.6802,-2.6403;-.6465,3.5097,.2974;-1.0747,2.1375,-.162;-.171,2.2774,1.0775;.3096,4.2871,-.5873;-1.6225,4.4047,1.0392;-2.4478,1.6353,-.0029;1.2092,1.7659,1.0792;-3.0015,.674,-.7395;3.0694,1.0847,-.2452;3.066,-.4208,-.0235;3.5479,1.4314,-1.5887;1.9341,-1.1615,-.3536;4.188,-1.0399,.5279;1.9182,-2.5236,-.0713;4.1695,-2.4139,.758;3.028,-3.1619,.4727;-.449,-2.9596,.1101;-.6589,-2.0409,1.1383;-1.5186,-3.6388,-.4717;-1.963,-1.8024,1.5742;-2.8118,-3.3968,-.0181;-3.0414,-2.4773,1.0064;-.5478,1.7747,-1.0351;-.644,2.1388,2.0412;-.2691,4.9191,-1.2675;.9514,3.6422,-1.1849;.9433,4.9398,.0211;-2.2795,4.9126,.3266;-1.0701,5.1684,1.594;-2.2431,3.8591,1.7514;-3.074,2.0832,.7596;3.7273,1.5683,.4812;1.061,-.6865,-.782;5.061,-.4513,.7854;5.0366,-2.9017,1.1871;2.9846,-4.2248,.676;.1684,-1.5124,1.593;-1.3248,-4.3454,-1.27;-2.1282,-1.079,2.3644;-3.6425,-3.9228,-.4747;-4.0497,-2.281,1.3484; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-zeta CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1447 A 1279 A 1279 1867 1447 108 108 2961.9634156343 47 47 47 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 -0.0617325228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930415 0.000000 4.697309 6.592988 0.000000 5.941904 7.124817 2.254744 0.000000 4.583591 6.512979 5.044245 5.460268 0.000000 6.433794 9.002535 3.319082 5.185312 6.313513 0.000000 4.624776 5.282074 3.066173 3.673631 7.002059 5.755525 0.000000 3.170096 4.107441 2.861960 3.729856 5.764571 5.623281 1.509088 0.000000 4.424666 5.219019 2.367321 2.379836 5.852237 5.583803 1.534038 1.540364 0.000000 5.322426 6.447370 3.035462 4.173015 7.612451 4.927413 1.517003 2.591894 2.653541 0.000000 5.548875 5.432141 4.515447 4.651852 8.208177 7.213782 1.517752 2.623499 2.575616 2.528283 0.000000 2.728871 2.705177 4.195583 4.758738 5.930371 6.922307 2.616928 1.470683 2.600655 3.870039 3.071890 0.000000 4.970310 6.302430 1.357007 1.217228 5.291575 4.622338 2.663725 2.625805 1.471829 3.153150 3.870750 3.815914 0.000000 1.747871 1.751868 4.879098 5.647283 5.522755 7.278677 3.829124 2.487500 3.726108 4.903160 4.356947 1.331614 4.714784 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1393,-.3002,1.8867;4.6328,-.0688,.3648;-1.6995,1.7503,.1193;-1.8523,1.5242,-2.1189;-1.0539,-3.2434,.4202;-3.8327,1.9675,2.6528;.7843,3.4576,-.4438;1.143,2.0722,.0351;.2156,2.2399,-1.1833;-.0997,4.309,.4478;1.7909,4.277,-1.2305;2.4791,1.4857,-.1484;-1.1919,1.8118,-1.1377;2.9949,.5086,.595;-3.0523,1.2706,.2496;-3.1439,-.2367,.0617;-3.4726,1.6732,1.5969;-2.0493,-1.0366,.3788;-4.3152,-.7991,-.4463;-2.1215,-2.4028,.1269;-4.3842,-2.1763,-.6459;-3.2816,-2.9849,-.3736;.2099,-2.983,-.1062;.4456,-2.1001,-1.1599;1.253,-3.7126,.4627;1.7491,-1.9491,-1.6347;2.5453,-3.5577,-.0297;2.8008,-2.6751,-1.0801;.6196,1.7598,.9294;.6532,2.0532,-2.1557;.5337,4.9193,1.0984;-.7619,3.7162,1.0763;-.71,4.9855,-.1584;2.496,4.7596,-.5469;1.2697,5.0606,-1.7878;2.3584,3.6806,-1.9463;3.1097,1.8794,-.9368;-3.7,1.7773,-.4701;-1.1382,-.6058,.7736;-5.1586,-.165,-.6941;-5.2901,-2.6203,-1.0412;-3.3066,-4.0526,-.5541;-.3611,-1.5328,-1.6047;1.0395,-4.3896,1.2815;1.9351,-1.2534,-2.4451;3.3557,-4.1228,.4169;3.8093,-2.5466,-1.4526; 0.1868825 0.1474277 0.0984967 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= 1279 RedAO= T EigKep= 1.07D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 8.65D-07 NBFU= 1274 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= 1410 1410 1410 1410 1410 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96576956226 -2051.04849822200 -0.082728659740 -2051.04820641508 0.000291806914 -2051.04901951485 -0.000813099767 -2051.04906302071 -0.000043505860 -2051.04906766397 -0.000004643257 -2051.04906853748 -0.000000873516 -2051.04906860990 -0.000000072416 -2051.04906862477 -0.000000014870 -2051.04906862581 -0.000000001040 -2051.04906862572 0.000000000094 -2051.04906862560 0.000000000113 -2051.04906863 12 2.043601320526e+03 -1.074242144957e+04 3.685852623637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 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. PT58869.900S Wed Oct 9 14:25:13 2024 -101.56792 -101.56743 -19.19172 -19.17181 -19.13055 -14.33519 -10.32241 -10.28988 -10.28446 -10.24486 -10.24109 -10.23559 -10.20784 -10.20579 -10.19945 -10.19840 -10.19739 -10.18548 -10.18494 -10.18294 -10.18219 -10.17593 -10.17551 -10.17426 -10.17256 -10.16797 -10.15915 -10.15697 -9.48263 -9.48197 -7.24665 -7.24607 -7.23770 -7.23745 -7.23699 -7.23682 -1.13040 -1.08300 -1.04130 -0.93287 -0.91835 -0.89305 -0.87840 -0.85732 -0.83860 -0.81422 -0.77122 -0.76962 -0.75511 -0.75099 -0.73703 -0.72686 -0.69229 -0.67003 -0.64465 -0.63068 -0.61217 -0.59786 -0.59313 -0.57973 -0.56111 -0.55549 -0.54078 -0.51762 -0.50598 -0.50203 -0.49293 -0.48785 -0.48436 -0.48377 -0.47473 -0.46808 -0.45507 -0.44345 -0.44000 -0.43706 -0.42853 -0.42648 -0.41967 -0.41264 -0.41062 -0.40737 -0.40131 -0.39541 -0.39009 -0.38419 -0.38332 -0.37832 -0.37466 -0.37132 -0.36537 -0.36230 -0.35994 -0.34969 -0.34493 -0.34275 -0.33772 -0.33562 -0.33212 -0.32890 -0.31931 -0.31034 -0.28839 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0.27810 0.27972 0.28439 0.28752 0.29123 0.29244 0.29431 0.29922 0.30409 0.30637 0.30798 0.31292 0.31313 0.31695 0.31774 0.32169 0.32336 0.32717 0.33149 0.33417 0.33610 0.33629 0.33984 0.34140 0.34654 0.34926 0.35100 0.35246 0.35383 0.35751 0.35859 0.36197 0.36483 0.36814 0.36974 0.37455 0.37526 0.38276 0.38384 0.38910 0.39236 0.39575 0.39686 0.39977 0.40231 0.40499 0.40851 0.41468 0.41715 0.42059 0.42319 0.42435 0.43081 0.43274 0.43572 0.44168 0.44348 0.44748 0.44871 0.45301 0.45491 0.45957 0.46578 0.46915 0.47010 0.47201 0.47498 0.47981 0.48356 0.48439 0.49097 0.49347 0.49779 0.50200 0.50301 0.50637 0.50763 0.50962 0.51220 0.51790 0.52293 0.52616 0.52762 0.53182 0.53733 0.53974 0.54315 0.54734 0.54979 0.55283 0.55795 0.56012 0.56047 0.56435 0.56665 0.56800 0.56934 0.57575 0.57670 0.57832 0.57910 0.58069 0.58448 0.58533 0.59151 0.59222 0.59364 0.59595 0.59915 0.60490 0.60916 0.61043 0.61246 0.61326 0.61603 0.61842 0.62272 0.62580 0.62910 0.63125 0.63385 0.63683 0.63835 0.64259 0.64465 0.64674 0.65331 0.66056 0.66222 0.66497 0.66694 0.67265 0.67420 0.67705 0.67790 0.68027 0.68492 0.68794 0.69247 0.69524 0.69984 0.70190 0.70562 0.70815 0.71760 0.71985 0.71994 0.72321 0.72677 0.73105 0.73403 0.73644 0.73865 0.74171 0.74908 0.75210 0.75402 0.76310 0.76652 0.77056 0.77192 0.78074 0.78253 0.78614 0.78867 0.79120 0.79374 0.79941 0.80114 0.80345 0.81038 0.81517 0.81571 0.81919 0.82201 0.82390 0.82685 0.83292 0.83667 0.84658 0.85225 0.85446 0.86096 0.86632 0.86717 0.87137 0.87565 0.88046 0.88464 0.88957 0.89301 0.89570 0.89937 0.90692 0.91043 0.91383 0.92483 0.93067 0.93476 0.94226 0.94357 0.94739 0.95398 0.96313 0.96732 0.96966 0.97623 0.97877 0.98047 0.99058 0.99367 0.99745 1.00255 1.00621 1.01291 1.01533 1.02131 1.02686 1.03098 1.03851 1.04287 1.04897 1.05321 1.05376 1.06428 1.06667 1.07097 1.07546 1.08056 1.08151 1.08987 1.09299 1.09776 1.10190 1.11129 1.12012 1.12090 1.12334 1.12868 1.13361 1.13434 1.14399 1.14637 1.14839 1.15102 1.15393 1.15860 1.16324 1.16972 1.17165 1.17487 1.17724 1.18299 1.18354 1.18505 1.18952 1.19260 1.19590 1.20388 1.20566 1.21042 1.21409 1.21849 1.22258 1.22515 1.22675 1.22911 1.23279 1.23734 1.24010 1.24422 1.24613 1.25374 1.25613 1.26034 1.26230 1.26616 1.26679 1.27147 1.27303 1.28552 1.28782 1.28864 1.29379 1.29520 1.29742 1.29952 1.30503 1.30883 1.31411 1.31570 1.31863 1.32648 1.32845 1.32970 1.33183 1.33899 1.34061 1.34780 1.34821 1.35498 1.35574 1.36036 1.36501 1.36661 1.36845 1.37529 1.38275 1.38746 1.38815 1.39049 1.39138 1.39718 1.40045 1.40487 1.40731 1.40907 1.40987 1.41630 1.42142 1.42323 1.42503 1.43043 1.43476 1.43773 1.44067 1.44621 1.44937 1.45248 1.45562 1.46218 1.46550 1.47138 1.47339 1.47638 1.48159 1.48810 1.49191 1.49846 1.50102 1.50456 1.50964 1.51226 1.51742 1.52837 1.53228 1.53543 1.53780 1.54929 1.55164 1.55676 1.56140 1.56745 1.57406 1.57707 1.58061 1.58783 1.59526 1.59891 1.60481 1.61096 1.61334 1.61411 1.61621 1.63227 1.63671 1.63748 1.64351 1.64995 1.66042 1.66199 1.66391 1.66946 1.68176 1.68520 1.68818 1.69804 1.69879 1.70547 1.70835 1.71316 1.72031 1.73073 1.73413 1.74102 1.74639 1.74806 1.76333 1.76574 1.78138 1.78779 1.78900 1.79778 1.80053 1.81279 1.81645 1.82333 1.82906 1.84062 1.84691 1.85516 1.85594 1.86575 1.86795 1.87282 1.87537 1.88600 1.89059 1.89613 1.90139 1.91424 1.92154 1.93536 1.94253 1.95047 1.95786 1.95902 1.96806 1.97666 1.98128 1.98593 1.98833 1.99637 2.01004 2.01485 2.02819 2.03328 2.03766 2.04059 2.04939 2.05556 2.06120 2.06892 2.07195 2.07727 2.08245 2.09187 2.09221 2.09680 2.10359 2.10557 2.10931 2.11861 2.12356 2.13965 2.13988 2.14596 2.14688 2.15593 2.16314 2.16480 2.17821 2.17923 2.18551 2.19927 2.20406 2.21479 2.22277 2.22811 2.23001 2.23688 2.24925 2.26271 2.26881 2.27873 2.30190 2.30286 2.31427 2.31559 2.32845 2.34493 2.35382 2.35760 2.37294 2.38259 2.38794 2.39192 2.40450 2.40883 2.41653 2.41693 2.41823 2.42471 2.43274 2.43696 2.45096 2.45426 2.45622 2.46098 2.46797 2.47545 2.47925 2.48676 2.49443 2.50284 2.51378 2.53016 2.53528 2.54662 2.55474 2.56389 2.58148 2.59490 2.60669 2.62794 2.63423 2.64100 2.65013 2.66169 2.67142 2.68172 2.69571 2.71378 2.72193 2.73896 2.75164 2.75563 2.76653 2.77276 2.79151 2.79689 2.80192 2.81345 2.81691 2.82825 2.82932 2.83503 2.84056 2.84718 2.85097 2.85613 2.86433 2.86638 2.86874 2.87533 2.88046 2.88481 2.88886 2.89375 2.90091 2.90448 2.90901 2.91545 2.92514 2.93289 2.93773 2.94185 2.94906 2.95564 2.95949 2.96005 2.96400 2.96729 2.97474 2.97686 2.98082 2.98285 2.99124 3.00005 3.00518 3.01109 3.01682 3.02612 3.02896 3.03175 3.03906 3.04826 3.04986 3.06308 3.06823 3.07933 3.08300 3.09158 3.09438 3.10012 3.10100 3.11010 3.11693 3.12023 3.12839 3.13475 3.13932 3.14913 3.15088 3.16038 3.16550 3.17180 3.18393 3.18951 3.19282 3.19712 3.20980 3.21599 3.22714 3.23246 3.23391 3.24270 3.25168 3.25369 3.26186 3.26967 3.27582 3.27894 3.28259 3.28877 3.29466 3.29932 3.30443 3.31120 3.31403 3.31988 3.32518 3.33176 3.33623 3.34157 3.34601 3.35028 3.35393 3.37059 3.37282 3.38592 3.38746 3.39002 3.39742 3.40560 3.41468 3.42000 3.42260 3.42938 3.43521 3.44201 3.45208 3.45783 3.46378 3.47489 3.48090 3.48885 3.50121 3.50347 3.51516 3.51870 3.52586 3.53586 3.54046 3.55227 3.55523 3.55991 3.56821 3.57576 3.58127 3.58732 3.59801 3.60174 3.60660 3.61783 3.62157 3.62325 3.62954 3.63708 3.64176 3.64941 3.65968 3.66076 3.66846 3.67333 3.68568 3.68924 3.69303 3.70166 3.70724 3.71190 3.73171 3.73735 3.74875 3.75970 3.76494 3.77038 3.77771 3.77890 3.78198 3.78918 3.79935 3.80183 3.81306 3.81963 3.82857 3.84788 3.85233 3.85605 3.85932 3.86670 3.87954 3.89959 3.90477 3.91064 3.93197 3.93854 3.95062 3.95412 3.97867 3.99292 3.99811 4.00883 4.01799 4.03716 4.05097 4.06186 4.07845 4.08017 4.11412 4.11569 4.13729 4.17523 4.17840 4.18993 4.19721 4.20451 4.21701 4.22128 4.22791 4.23747 4.24630 4.25559 4.26549 4.27451 4.28196 4.28401 4.29624 4.30777 4.31609 4.32942 4.33402 4.33691 4.34603 4.34936 4.35331 4.36013 4.36427 4.36616 4.37511 4.37751 4.38243 4.38337 4.39429 4.40030 4.40539 4.40924 4.41377 4.41872 4.42613 4.43479 4.44476 4.45562 4.45955 4.47120 4.47254 4.47896 4.48706 4.49900 4.50938 4.51293 4.51936 4.52254 4.52800 4.53891 4.54880 4.55290 4.56230 4.57559 4.58036 4.58470 4.58914 4.59679 4.60218 4.61076 4.62732 4.63313 4.64289 4.64697 4.65375 4.66988 4.69220 4.69935 4.71654 4.74014 4.75199 4.76258 4.77377 4.78121 4.78705 4.79896 4.82205 4.83286 4.84492 4.85912 4.87511 4.88136 4.89282 4.91176 4.95018 4.97195 4.98229 5.00156 5.00858 5.02389 5.08688 5.09584 5.13096 5.16482 5.18686 5.18931 5.21507 5.21658 5.22891 5.24011 5.25661 5.26018 5.27120 5.29074 5.30623 5.30932 5.31964 5.32978 5.35519 5.36121 5.37440 5.40425 5.43611 5.45515 5.46853 5.48585 5.49230 5.52920 5.55270 5.56270 5.57312 5.58372 5.61285 5.64048 5.65298 5.66025 5.69329 5.71751 5.72860 5.74634 5.75779 5.78501 5.79110 5.80275 5.81253 5.82020 5.84166 5.85794 5.87151 5.87336 5.88844 5.90284 5.90920 5.93608 5.95782 5.96256 5.96957 5.98750 5.99823 6.01090 6.02212 6.02926 6.10848 6.14688 6.21237 6.22594 6.29795 6.33897 6.46261 6.54323 6.61669 6.64714 6.70247 6.76845 6.84369 6.91918 7.04262 7.06773 7.10061 7.10510 7.11072 7.12423 7.14377 7.14978 7.16412 7.18383 7.19151 7.19826 7.20774 7.23541 7.23706 7.24382 7.25395 7.25631 7.27240 7.27943 7.28591 7.30632 7.30879 7.32088 7.32906 7.33594 7.33873 7.35459 7.36099 7.37143 7.37749 7.39418 7.41553 7.42095 7.43298 7.44328 7.45946 7.46885 7.47262 7.47558 7.48227 7.48677 7.50273 7.50809 7.52244 7.55206 7.56294 7.57337 7.59594 7.61315 7.62827 7.64005 7.64753 7.65628 7.66496 7.68403 7.69223 7.70464 7.71229 7.72266 7.74628 7.77623 7.81246 7.84283 7.86909 7.87280 7.91029 7.91947 7.92398 7.95641 7.95978 7.96526 7.96987 7.97217 7.98591 7.99195 8.01401 8.02211 8.02884 8.04592 8.05570 8.11339 8.11884 8.12543 8.13298 8.17629 8.19806 8.22305 8.26102 8.26898 8.28786 8.30364 8.30724 8.31810 8.35496 8.37022 8.42248 8.46417 8.47095 8.49503 8.52628 8.59671 8.60551 8.62414 8.71255 8.72341 8.74055 8.86791 9.03406 9.38499 9.40031 10.06841 10.10886 10.19650 10.19834 10.88591 10.89577 11.17991 14.42627 14.45613 14.46283 14.49205 14.49747 14.50337 14.58951 14.61411 14.68553 14.80459 14.98243 15.06285 15.10991 15.11874 15.24348 24.02767 24.07939 24.09186 24.33839 24.45460 24.58595 24.62003 24.65354 24.76487 24.97096 24.97421 24.98215 24.99498 25.15568 25.25419 25.38364 25.39794 25.41203 25.41424 25.72020 25.80581 25.81395 26.24383 26.42966 26.65008 26.78019 27.93140 28.43811 37.00878 50.25375 50.28827 50.49970 216.09083 216.14615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.867049 -0.798959 -0.367931 -0.793878 -0.858201 -1.151093 0.388332 0.244548 -0.452123 -0.499222 -0.478163 -0.077938 0.728219 1.005339 1.009825 0.893859 0.677329 -0.489411 -0.799953 0.508946 -0.130612 -0.422967 0.614154 -0.567003 -0.233507 0.020230 -0.193350 -0.058950 0.175206 0.160517 0.154565 0.181076 0.159726 0.162405 0.155375 0.170121 0.177319 0.191833 0.200657 0.164413 0.160339 0.165145 0.176513 0.157082 0.145732 0.156016 0.135492 -0.00000 1.7533 2.6890 -4.1306 5.2313 -174.2939 -167.3755 -197.9376 13.1541 7.5642 -9.3926 5.5751 12.4935 -18.0686 13.1541 7.5642 -9.3926 -26.9490 58.3350 -21.2802 30.9593 -49.5411 -98.4936 82.7814 -25.1948 -13.5858 1.8116 -7306.2652 -5940.9977 -1654.2826 144.3190 337.9260 111.9156 -165.0202 132.6508 -115.4292 -2170.8966 -1776.7368 -1348.7358 -105.0846 148.1974 143.2231 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Single Point Cypermethrin-zetaCONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0490686 RMSD=4.314e-09 Dipole=-0.6674182,1.1330949,1.5832362 Quadrupole=2.6728036,10.7111494,-13.383953,-9.4254892,6.6630178,5.853116 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.1623332654 -0.2128127877 -1.9902939356 0 -4.6763119073 0.1996808383 -0.5421605038 0 1.7447531506 1.6463429389 -0.1619265713 0 1.8255326425 1.4619447775 2.0838117973 0 0.8102048818 -3.3059477452 -0.3760331933 0 3.95222797 1.680167685 -2.6402760006 0 -0.6465368737 3.5097073225 0.2974460751 0 -1.074740946 2.1375311384 -0.1620330924 0 -0.1709562339 2.2773630025 1.0774599363 0 0.3096317973 4.2870896898 -0.587265889 0 -1.6224972892 4.4046521304 1.0391637014 0 -2.4477990328 1.6352518336 -0.0028580162 0 1.2091597731 1.7659357197 1.0791633784 0 -3.0014605632 0.6739929953 -0.7394969645 0 3.0693941214 1.0846817983 -0.2452353164 0 3.06597356 -0.4207845234 -0.0234946247 0 3.5479421479 1.4313990969 -1.588666322 0 1.9341479906 -1.1614670032 -0.3536168059 0 4.1880189844 -1.0398955777 0.5279405776 0 1.9181718639 -2.523574264 -0.0713146015 0 4.1694592065 -2.413940024 0.7580483489 0 3.0280090305 -3.1618779849 0.4726760525 0 -0.4490143789 -2.9595940919 0.1101198399 0 -0.6588678773 -2.0408830744 1.138286797 0 -1.5186303091 -3.6388028592 -0.4717273709 0 -1.9630069559 -1.8024108681 1.5741633808 0 -2.8117761638 -3.3968117051 -0.0180939938 0 -3.0414006967 -2.4772599541 1.0063533798 0 -0.5478472293 1.7747191891 -1.0350608395 0 -0.6440443245 2.1387778968 2.0412503793 0 -0.2690855815 4.919063333 -1.2675504287 0 0.9514003635 3.6422363371 -1.1849267265 0 0.9432545763 4.9397622787 0.0210878006 0 -2.2795066551 4.9126373885 0.3266157715 0 -1.070149595 5.1683539596 1.5939522075 0 -2.2430642503 3.8590683127 1.7514125558 0 -3.0739820497 2.0832241449 0.7596431365 0 3.7273146185 1.5682838438 0.4811885859 0 1.0610206037 -0.6865293666 -0.7820305871 0 5.0610392139 -0.4513411076 0.7853816612 0 5.0366100555 -2.9017299675 1.1870549652 0 2.984555768 -4.2248447967 0.6759986621 0 0.1683637771 -1.5123580245 1.5930228227 0 -1.3247682556 -4.3454364566 -1.2700279583 0 -2.1281751924 -1.0789521784 2.3644369605 0 -3.6425363884 -3.9228087221 -0.4747473344 0 -4.0497148523 -2.2809753704 1.3483868047