Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-zeta CONF14 octanol 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=n-Octanol) 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:-3.1912,.9861,-1.8348;-4.7924,.5809,.531;1.6924,1.4541,-.3565;2.3113,1.8304,1.7535;1.1537,-3.5366,.5487;3.1424,.7484,-3.226;-.5406,3.5114,.4147;-1.0373,2.1193,.1349;.0828,2.3283,1.1289;.2057,4.2271,-.6833;-1.3679,4.4378,1.2712;-2.3357,1.6432,.6338;1.4638,1.8628,.8993;-3.2994,1.1369,-.1246;2.9658,.8872,-.623;3.1149,-.495,-.0267;3.0501,.819,-2.0836;2.0266,-1.3611,-.0437;4.33,-.8842,.5105;2.1642,-2.6288,.5028;4.4561,-2.1643,1.0367;3.3831,-3.0362,1.0403;-.0926,-3.1679,.0951;-1.0063,-2.6298,.9879;-.4219,-3.3683,-1.2364;-2.2751,-2.2935,.537;-1.693,-3.0253,-1.6764;-2.6205,-2.4878,-.7938;-.7432,1.7246,-.8305;-.1848,2.2517,2.1774;-.4933,4.8225,-1.2732;.7154,3.5545,-1.3704;.9481,4.9103,-.2661;-1.8422,3.9322,2.1117;-2.154,4.9058,.6758;-.7427,5.2341,1.6789;-2.5267,1.7025,1.699;3.7744,1.5387,-.2754;1.0856,-1.0429,-.4743;5.1682,-.1993,.5255;5.3997,-2.4818,1.4605;3.4801,-4.0293,1.4607;-.7302,-2.4808,2.0245;.3061,-3.7878,-1.9197;-2.9947,-1.8796,1.2312;-1.9572,-3.1797,-2.7146;-3.6105,-2.2245,-1.1419; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499860/Gau-2980569.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499860/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-zeta CONF14 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.7202 1.7228 1.3403 1.4192 1.2037 1.3591 1.3766 1.1483 1.5043 1.516 1.5083 1.5087 1.5121 1.4702 1.0837 1.4753 1.0849 1.0914 1.0881 1.0918 1.0895 1.0916 1.0915 1.3267 1.0838 1.5127 1.4646 1.095 1.391 1.3844 1.3873 1.0827 1.3898 1.0826 1.3931 1.3825 1.082 1.0828 1.3862 1.3861 1.388 1.083 1.3881 1.083 1.3885 1.0821 1.3886 1.0823 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 47 116.7951 118.8911 117.8478 119.5217 120.6471 115.9244 113.1587 121.8807 114.3998 118.419 115.7803 115.0949 123.9059 114.1406 123.1981 116.2846 111.042 109.5953 113.4624 110.8064 107.2142 107.4961 108.0344 113.0639 110.3936 110.2393 107.8337 107.4473 107.6637 124.8214 118.129 117.049 122.4526 113.6817 123.8586 113.8662 123.7858 122.3455 112.2972 104.9227 111.4249 110.1754 110.2248 107.5674 119.1443 119.76 121.091 119.1147 120.1241 120.7605 119.0496 120.4727 120.4768 123.3568 116.2469 120.3961 120.7557 119.8493 119.3906 119.5829 119.7579 120.6586 119.2405 119.5308 121.2126 119.1656 120.1263 120.7073 119.0995 120.1525 120.7479 120.3243 119.4767 120.1989 120.3874 119.4952 120.1174 119.8097 120.1282 120.0617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 181.3323 estimate D2E/DX2|estimate D2E/DX2 179.1683 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 4.2287 -174.8358 72.7493 -167.5767 -51.4649 -3.438 176.7182 -91.2435 90.1996 -141.9235 4.2355 2.2034 148.3624 5.1484 145.9808 -137.6293 3.2032 92.4918 -27.3075 -149.0407 162.4542 42.6549 -79.0782 -53.8249 -173.6243 64.6426 38.9387 -81.953 159.2245 -29.836 -150.7277 90.4498 -175.3622 63.7461 -55.0764 134.6039 -8.6929 -8.2309 -151.5276 124.7874 -55.4938 -164.2367 15.4821 -21.1559 158.5629 -61.9562 118.9943 11.2209 -167.8285 156.18 -22.8695 -1.3102 179.2918 178.9682 -0.4297 38.1084 -142.6714 -78.4556 100.7645 162.9857 -17.7941 179.9669 -0.3403 0.7575 -179.5498 -179.0625 1.2838 0.1421 -179.5115 179.0716 -1.0907 -0.6191 179.2185 -0.7233 -179.9524 178.9304 -0.2988 -179.625 0.0862 0.5263 -179.7626 0.3933 -179.3152 179.6259 -0.0826 -178.2066 1.472 0.3253 -179.9961 178.3448 -1.6116 -0.1829 179.8607 -0.3374 179.5725 179.986 -0.1042 0.0514 -179.962 -179.9924 -0.0058 0.2113 179.9982 -179.6979 0.089 -0.0667 -179.8537 179.9468 0.1598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2922.5372874349 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= 1.14D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 9.87D-07 NBFU= 743 Berny optimization. local minimum Step number 36 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00169 0.00264 0.00416 0.00670 0.01057 0.01579 0.01774 0.01966 0.02000 0.02149 0.02163 0.02193 0.02231 0.02234 0.02240 0.02247 0.02248 0.02254 0.02257 0.02261 0.02272 0.02277 0.02285 0.02303 0.02335 0.02387 0.02431 0.02871 0.03030 0.03288 0.03978 0.04248 0.04665 0.05103 0.05509 0.05582 0.05903 0.05923 0.06379 0.06912 0.07551 0.08001 0.08998 0.09464 0.10132 0.11478 0.12511 0.13411 0.15436 0.15636 0.15898 0.15921 0.15993 0.15995 0.15998 0.16004 0.16011 0.16028 0.16033 0.16039 0.16053 0.16075 0.16097 0.16143 0.16486 0.16926 0.18429 0.20797 0.21981 0.22030 0.22109 0.22556 0.23149 0.23529 0.23685 0.24036 0.24179 0.24732 0.25088 0.25097 0.25541 0.26301 0.27028 0.27567 0.29881 0.30562 0.31219 0.31483 0.32310 0.32603 0.33500 0.33803 0.34327 0.34604 0.34621 0.34650 0.34715 0.34980 0.35029 0.35406 0.35553 0.35562 0.35629 0.35652 0.35683 0.35714 0.35725 0.35747 0.35762 0.35771 0.35915 0.36222 0.36836 0.38888 0.40899 0.42807 0.43366 0.43596 0.44293 0.46778 0.46962 0.47684 0.47801 0.47824 0.48048 0.48123 0.48442 0.50307 0.53534 0.56673 0.60701 1.02516 1.35452 1.72876 -1.64270321e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 3.30321 3.31316 2.56544 2.72870 2.29325 2.60725 2.62996 2.17675 2.86447 2.89652 2.86545 2.86639 2.89126 2.78026 2.04526 2.78797 2.04687 2.06808 2.05888 2.06919 2.06159 2.06866 2.06772 2.51602 2.04879 2.87425 2.77525 2.06486 2.63521 2.63304 2.63119 2.04503 2.63608 2.04853 2.63673 2.62889 2.04842 2.04769 2.63504 2.62834 2.63331 2.04766 2.63546 2.04801 2.63741 2.04851 2.63445 2.04916 2.04666 2.03130 2.09957 2.05257 2.09365 2.10023 2.01960 1.97736 2.13421 1.99197 2.07392 1.99562 2.01660 2.15146 2.00108 2.13961 2.04315 1.93964 1.90772 1.96819 1.92554 1.88563 1.88229 1.89215 1.96888 1.92072 1.91683 1.88900 1.88179 1.88428 2.18914 2.06168 2.03235 2.13675 1.97901 2.16742 1.98519 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-0.00006 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 3.30320 3.31315 2.56545 2.72871 2.29324 2.60725 2.62996 2.17675 2.86449 2.89651 2.86546 2.86638 2.89125 2.78026 2.04526 2.78798 2.04687 2.06808 2.05887 2.06919 2.06159 2.06866 2.06773 2.51603 2.04879 2.87425 2.77525 2.06486 2.63522 2.63304 2.63119 2.04503 2.63608 2.04853 2.63674 2.62888 2.04842 2.04769 2.63504 2.62834 2.63331 2.04766 2.63546 2.04801 2.63741 2.04851 2.63446 2.04916 2.04666 2.03131 2.09959 2.05253 2.09369 2.10022 2.01963 1.97735 2.13420 1.99197 2.07392 1.99564 2.01660 2.15145 2.00109 2.13961 2.04316 1.93963 1.90772 1.96820 1.92554 1.88563 1.88229 1.89214 1.96889 1.92074 1.91683 1.88900 1.88178 1.88427 2.18915 2.06168 2.03235 2.13676 1.97900 2.16742 1.98519 2.16951 2.12844 1.95742 1.83376 1.91648 1.94833 1.92026 1.88463 2.08183 2.08969 2.11166 2.07620 2.10227 2.10457 2.08076 2.09876 2.10361 2.14132 2.03236 2.10852 2.10410 2.09222 2.08666 2.08467 2.07973 2.11875 2.12057 2.04406 2.11640 2.07643 2.09528 2.11147 2.08015 2.08224 2.12079 2.10281 2.08407 2.09628 2.10024 2.08577 2.09715 2.09027 2.09626 2.09664 3.16678 3.12487 0.01574 -3.12505 1.36214 -2.80133 -0.77855 -0.49710 2.69167 -0.89677 2.31433 -2.47410 0.09736 0.05187 2.62334 0.08036 2.53879 -2.40182 0.05660 1.59341 -0.50429 -2.62283 2.81414 0.71644 -1.40209 -0.97215 -3.06985 1.09480 0.67233 -1.43922 2.77192 -0.53210 -2.64365 1.56749 -3.06023 1.11141 -0.96064 2.35502 -0.15511 -0.12524 -2.63536 2.36925 -0.76776 -2.66745 0.47872 -0.19485 2.95133 -1.01737 2.12504 0.24383 -2.89694 2.78670 -0.35407 -0.00076 -3.13094 3.13632 0.00614 0.61860 -2.52704 -1.43399 1.70356 2.75715 -0.38848 -3.12333 0.00016 0.02236 -3.13734 -3.13528 0.01753 0.00220 -3.12818 -3.12266 -0.03026 0.03707 3.12947 -0.01943 -3.13950 3.11092 -0.00916 3.10885 -0.04103 0.01349 -3.13639 0.01171 -3.12141 3.13185 -0.00127 -3.07562 0.06803 -0.00641 3.13724 3.06900 -0.06883 -0.00326 -3.14109 0.01165 -3.13745 -3.13201 0.00207 0.00780 -3.14148 -3.13764 -0.00374 -0.00723 3.14146 -3.14126 0.00744 -0.00263 3.13186 -3.13648 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000586 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.149094e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.748 1.7532 1.3576 1.444 1.2135 1.3797 1.3917 1.1519 1.5158 1.5328 1.5163 1.5168 1.53 1.4712 1.0823 1.4753 1.0832 1.0944 1.0895 1.095 1.0909 1.0947 1.0942 1.3314 1.0842 1.521 1.4686 1.0927 1.3945 1.3933 1.3924 1.0822 1.395 1.084 1.3953 1.3911 1.084 1.0836 1.3944 1.3909 1.3935 1.0836 1.3946 1.0838 1.3957 1.084 1.3941 1.0844 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.3851 120.2967 117.6035 119.9572 120.3343 115.7146 113.2944 122.2812 114.1314 118.827 114.3407 115.5425 123.2694 114.6534 122.5905 117.0641 111.133 109.3043 112.7691 110.3251 108.0388 107.8475 108.4119 112.8085 110.0494 109.8263 108.2315 107.8187 107.9612 125.4285 118.1257 116.4453 122.427 113.3891 124.1839 113.7427 124.3036 121.9508 112.1514 105.0675 109.8062 111.6317 110.0221 107.9809 119.2796 119.7309 120.9891 118.9579 120.4516 120.5823 119.2187 120.2498 120.5284 122.6878 116.4468 120.8094 120.5565 119.8756 119.5565 119.4429 119.16 121.3954 121.5002 117.1162 121.2608 118.9709 120.0505 120.9785 119.1839 119.3039 121.5119 120.4822 119.4084 120.108 120.3347 119.5058 120.158 119.7637 120.1066 120.1285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 181.4446 -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 0.9005 -179.0523 78.0421 -160.5059 -44.6093 -28.4885 154.2162 -51.3807 132.6012 -141.7557 5.5795 2.9722 150.3073 4.6012 145.4595 -137.6169 3.2415 91.2964 -28.8929 -150.2758 161.2411 41.0518 -80.3311 -55.6985 -175.8878 62.7294 38.5204 -82.4614 158.8187 -30.4877 -151.4695 89.8106 -175.3383 63.6799 -55.0401 134.9312 -8.8889 -7.1759 -150.996 135.736 -44.0027 -152.8455 27.4158 -11.1769 169.0844 -58.2828 121.7654 13.978 -165.9738 159.674 -20.2778 -0.0458 -179.3936 179.6968 0.3491 35.4464 -144.7863 -82.1592 97.6081 157.9755 -22.2573 -178.9551 0.0076 1.2807 -179.7566 -179.6366 1.006 0.1266 -179.2308 -178.9137 -1.7333 2.125 179.3054 -1.1132 -179.8805 178.2424 -0.5249 178.1227 -2.3519 0.773 -179.7016 0.6705 -178.844 179.4417 -0.0728 -176.2207 3.8978 -0.3672 179.7513 175.8414 -3.9437 -0.1868 -179.9719 0.6673 -179.7622 -179.4522 0.1183 0.4472 -179.9937 -179.7725 -0.2135 -0.4139 179.9932 -179.9814 0.4257 -0.1511 179.4417 -179.7072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0579828255 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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5.222169 7.082464 6.831669 3.938338 5.602320 3.640641 6.239373 5.710063 6.701715 4.439737 6.753825 4.452127 6.751029 5.728966 2.392348 1.388028 2.781040 0.000000 4.285017 5.242520 5.767773 7.167662 3.649049 6.326370 6.959027 5.493350 6.299488 7.562257 8.030628 5.248337 6.363413 4.723590 6.174223 5.677945 6.118895 4.389781 6.755884 4.447855 6.775919 5.757351 2.391553 2.779653 1.388061 2.402768 0.000000 3.671121 3.986099 5.859223 7.032631 4.140909 7.042716 6.463414 4.959187 5.847995 7.286200 7.334577 4.379956 6.202913 3.747887 6.528908 6.120026 6.689860 4.840227 7.251344 4.959313 7.316731 6.301498 2.764639 2.408480 2.409360 1.388519 1.388624 0.000000 2.747040 4.422403 2.495990 4.002287 5.760219 4.667884 2.187259 1.083664 2.210441 2.680395 3.488392 2.164989 2.807559 2.716200 3.808042 4.523035 4.096282 4.220478 5.860152 5.402137 6.755992 6.572037 5.021588 4.726225 5.119128 4.512399 4.917199 4.611890 0.000000 5.170791 5.170270 3.252830 2.566670 6.160213 6.521266 2.195577 2.217235 1.084851 3.498342 2.645691 2.716490 2.121960 4.030224 4.430673 4.826061 5.538369 4.782856 5.744214 5.669384 6.506995 6.479570 5.806568 5.091067 6.579836 5.264887 6.706154 6.101071 3.104401 0.000000 4.723501 6.303036 4.118697 5.096973 8.712375 5.799122 2.137806 3.096160 3.510395 1.091401 2.717912 4.139968 4.160474 4.772532 5.279662 6.545893 5.407449 6.789580 7.681925 8.107938 8.868378 9.062982 8.116578 7.804698 8.191194 7.555711 7.949186 7.628545 3.139335 4.314022 0.000000 4.698256 6.541669 2.528693 3.908702 7.359242 4.148255 2.183073 2.719918 2.854831 1.088125 3.478249 4.120629 2.928030 4.849276 3.568987 4.895090 3.666444 5.257652 6.025387 6.621315 7.245171 7.507707 6.927581 6.839036 7.016934 6.839637 7.013423 6.926057 2.401605 3.885159 1.754449 0.000000 5.915549 7.234128 3.536606 3.927168 8.488552 5.558523 2.153350 3.448606 3.059656 1.091829 2.819698 4.718877 3.303191 5.683333 4.514859 5.828351 4.945760 6.367343 6.753987 7.675192 8.003354 8.413223 8.152953 7.889624 8.447130 7.932780 8.481633 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1.083047 5.240990 6.218601 8.080869 7.641036 8.743340 6.921716 7.544724 8.378386 4.655228 8.594751 5.267338 9.341539 9.396492 7.668197 4.303294 4.307798 2.482713 2.482492 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 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0.1840959 0.1348763 0.0929841 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= 761 761 761 761 761 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= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.87D-07 NBFU= 745 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 1 -7.99994966e-01 -7.01591383e-01 -1.24070767e+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 0.001108311 -0.001374117 -0.014713603 -0.012646943 -0.004708211 0.006262523 -0.010111594 0.003198462 -0.008728439 0.012340030 0.000157668 0.012530630 0.001905598 -0.011727950 0.004307875 0.000747132 -0.000676049 -0.008623708 -0.000442442 0.006983584 -0.001544326 -0.005143550 -0.005547667 -0.005146767 0.004352680 -0.003667893 0.006985617 0.002281938 0.001400111 -0.003773919 -0.002163420 0.002624582 0.003171180 0.002940440 0.000442367 0.003760547 -0.012010099 0.003484549 0.000892282 0.005207105 0.002713255 0.003986675 0.010816311 -0.002502756 -0.004478640 0.000583470 0.000162005 0.000591822 0.000454120 0.001782711 0.003499567 -0.004783442 0.001859268 -0.002419704 0.004446304 0.002672147 0.000038502 0.006460497 0.003924660 0.000489326 0.004378862 -0.001341862 0.001899842 0.001499990 -0.004302235 0.001928496 -0.007466314 0.002504953 -0.002852373 0.000250961 0.000419785 0.005035142 0.002421173 -0.002565316 -0.003531116 -0.003465959 0.002180987 0.002942051 -0.001577829 -0.000684438 -0.004673029 -0.004533664 0.001101596 -0.001330492 0.001262940 0.000088446 0.000981385 0.001462969 -0.000291416 -0.000456713 -0.001820713 0.001156779 -0.000714366 0.000988051 -0.002435132 0.000112092 0.001320174 0.001249119 0.001449500 -0.000706260 -0.001016845 0.000681602 -0.001404018 0.000698661 -0.001645035 0.001566577 0.001370376 0.000452731 -0.000276013 0.000069458 0.000276653 -0.001796426 0.000377880 0.001173350 0.000381310 0.000034192 0.000677946 0.000510230 0.000712712 0.000041581 0.001373652 -0.000373996 0.000634186 -0.001378229 -0.000851560 -0.000003907 0.001622212 -0.000189371 0.000335489 0.001457837 -0.000131026 0.000586099 -0.000942847 0.000764995 0.000698227 -0.000395482 -0.000206886 -0.001420720 -0.001075628 0.000459416 -0.000366060 0.014713603 0.003985764 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97123246554 -2050.97123439133 -0.000001925790 -2050.97123434939 0.000000041942 -2050.97123442839 -0.000000078997 -2050.97123442963 -0.000000001247 -2050.97123443021 -0.000000000576 -2050.97123443070 -0.000000000491 -2050.97123443019 0.000000000514 -2050.97123443068 -0.000000000495 -2050.97123443 9 2.043989383590e+03 -1.063842343206e+04 3.633467351399e+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) PT473394.400S Tue Oct 8 23:06:38 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 0.104133 0.240732 0.135747 -0.243058 -0.061356 -0.325796 0.520862 0.401805 -0.280917 -0.546137 -0.479150 -1.495727 -0.429672 0.262246 0.525677 0.850096 -0.483740 0.073135 -0.539435 -0.567564 -0.095156 -0.148337 0.037068 -0.249186 -0.299780 0.341662 -0.255249 -0.287348 0.206968 0.202229 0.162948 0.158349 0.164698 0.149165 0.164998 0.166557 0.192446 0.238331 0.204899 0.151208 0.164656 0.160091 0.161883 0.160508 0.159959 0.163049 0.161503 -0.00000 -101.57255 -101.57228 -19.19361 -19.17226 -19.13224 -14.33601 -10.32543 -10.29269 -10.28886 -10.24959 -10.24151 -10.23520 -10.21151 -10.20693 -10.20269 -10.20238 -10.20190 -10.18619 -10.18616 -10.18300 -10.18236 -10.18031 -10.17960 -10.17957 -10.17792 -10.17392 -10.16364 -10.16139 -9.48716 -9.48679 -7.25196 -7.25164 -7.24179 -7.24157 -7.24140 -7.24122 -1.13475 -1.08946 -1.04593 -0.93631 -0.92447 -0.89782 -0.88022 -0.86179 -0.84390 -0.81682 -0.77545 -0.77201 -0.75756 -0.75511 -0.74041 -0.72929 -0.69617 -0.67278 -0.64893 -0.63033 -0.61753 -0.60195 -0.59474 -0.58351 -0.56491 -0.55976 -0.54289 -0.51887 -0.51047 -0.50493 -0.49501 -0.49079 -0.48904 -0.48391 -0.47818 -0.46885 -0.45637 -0.44810 -0.44268 -0.44216 -0.43134 -0.42921 -0.42032 -0.41675 -0.41096 -0.40777 -0.40363 -0.39866 -0.39392 -0.38747 -0.38539 -0.38169 -0.37615 -0.37136 -0.36724 -0.36426 -0.36113 -0.35256 -0.35127 -0.34573 -0.33997 -0.33728 -0.33407 -0.33139 -0.32267 -0.30771 -0.29329 -0.27183 -0.26416 -0.26203 -0.24635 -0.23387 -0.04288 -0.03410 -0.02780 -0.02035 -0.01871 -0.01356 -0.00715 -0.00168 0.00257 0.00810 0.01385 0.01701 0.01717 0.01985 0.02812 0.02881 0.03262 0.03470 0.04051 0.04483 0.04702 0.04822 0.05299 0.05536 0.05995 0.06385 0.06695 0.06825 0.07014 0.07458 0.07984 0.08364 0.08587 0.08880 0.09017 0.09429 0.09688 0.09981 0.10291 0.10658 0.10725 0.11018 0.11230 0.11545 0.11998 0.12034 0.12244 0.12665 0.12835 0.13006 0.13335 0.13395 0.13738 0.14218 0.14508 0.14646 0.14964 0.15207 0.15416 0.15456 0.15574 0.15736 0.16282 0.16525 0.16701 0.16938 0.17025 0.17247 0.17885 0.17937 0.18139 0.18413 0.18636 0.19225 0.19330 0.19559 0.19842 0.19952 0.20266 0.20336 0.20753 0.20891 0.21132 0.21281 0.21683 0.21857 0.22101 0.22245 0.22376 0.22608 0.22691 0.22826 0.23071 0.23466 0.23574 0.23644 0.23996 0.24027 0.24327 0.24522 0.24658 0.24885 0.25004 0.25455 0.25761 0.25775 0.26252 0.26414 0.26794 0.26874 0.26936 0.27182 0.27340 0.27416 0.27525 0.27658 0.28108 0.28505 0.28824 0.29051 0.29193 0.29530 0.29929 0.30018 0.30527 0.30847 0.30968 0.31174 0.31588 0.31845 0.32401 0.32700 0.32839 0.33362 0.33404 0.33687 0.33905 0.34329 0.34908 0.34955 0.35480 0.35771 0.36103 0.36203 0.36269 0.37001 0.37240 0.37586 0.37908 0.38119 0.38559 0.39099 0.39522 0.40117 0.40733 0.41125 0.41320 0.42139 0.43014 0.44145 0.44433 0.45217 0.45984 0.46317 0.46851 0.47303 0.48466 0.48981 0.49413 0.49530 0.49951 0.50977 0.51557 0.51918 0.52652 0.53261 0.53362 0.54057 0.54509 0.55247 0.56283 0.56322 0.56815 0.57036 0.57485 0.57845 0.58316 0.58791 0.59350 0.59952 0.60160 0.60540 0.61056 0.61613 0.61991 0.62170 0.63250 0.63689 0.64257 0.64365 0.65124 0.65549 0.66000 0.66389 0.66453 0.66750 0.67103 0.67527 0.67986 0.68416 0.69045 0.69155 0.69250 0.70109 0.70322 0.70597 0.71037 0.71186 0.71599 0.72121 0.72471 0.72513 0.72599 0.73304 0.73943 0.74399 0.74855 0.75196 0.75743 0.76007 0.76258 0.76781 0.77043 0.77474 0.77871 0.77913 0.78877 0.79333 0.79860 0.80420 0.80996 0.81346 0.81518 0.82104 0.82503 0.83100 0.83643 0.83804 0.84454 0.84653 0.85283 0.85603 0.85911 0.86648 0.87317 0.87965 0.88858 0.89356 0.89661 0.90172 0.91247 0.91336 0.91830 0.92476 0.92801 0.93623 0.94247 0.94451 0.94978 0.95983 0.96037 0.96371 0.97434 0.98081 0.98742 0.99122 0.99348 0.99859 1.00769 1.01418 1.01572 1.02505 1.03337 1.03825 1.04457 1.04816 1.05032 1.05882 1.06507 1.06721 1.07817 1.08402 1.09470 1.09919 1.10435 1.10636 1.11167 1.12665 1.13077 1.13875 1.14411 1.15174 1.15850 1.17911 1.18626 1.19384 1.20495 1.20825 1.22280 1.23079 1.25078 1.25243 1.26943 1.28942 1.29915 1.30926 1.31828 1.32746 1.33217 1.34150 1.34781 1.36213 1.36373 1.37076 1.37541 1.39569 1.39861 1.41451 1.42940 1.43709 1.45478 1.46037 1.46733 1.47656 1.48596 1.49171 1.50413 1.50883 1.51343 1.51625 1.52055 1.52529 1.53092 1.53583 1.55059 1.55931 1.56563 1.57162 1.57268 1.57934 1.58411 1.59083 1.59665 1.60515 1.61409 1.62178 1.62524 1.62857 1.63752 1.65134 1.65876 1.66346 1.66480 1.67377 1.67927 1.68134 1.69361 1.69507 1.69782 1.71299 1.72050 1.72186 1.73281 1.73700 1.73827 1.75187 1.75632 1.76210 1.76556 1.77367 1.78569 1.79919 1.80570 1.81465 1.81538 1.82296 1.82497 1.84106 1.85350 1.85721 1.85868 1.86736 1.87994 1.88930 1.90502 1.91722 1.91913 1.92279 1.93081 1.94003 1.94546 1.94637 1.95746 1.96134 1.97528 1.97684 1.98507 1.99129 2.00011 2.00438 2.00902 2.01570 2.02670 2.02977 2.03615 2.04647 2.04962 2.05033 2.05928 2.06858 2.08199 2.08762 2.09762 2.09911 2.10018 2.11106 2.11478 2.12469 2.13727 2.16301 2.18532 2.20063 2.21542 2.21899 2.23481 2.24131 2.25396 2.26048 2.27497 2.28696 2.30912 2.31578 2.33312 2.34030 2.34559 2.34979 2.35698 2.37071 2.39132 2.40044 2.41201 2.41555 2.42018 2.44035 2.45198 2.45850 2.47783 2.48174 2.49059 2.50354 2.51077 2.51482 2.52849 2.53226 2.54958 2.56486 2.57536 2.59871 2.61633 2.62098 2.62922 2.63166 2.64650 2.65302 2.66118 2.66552 2.67171 2.68489 2.69513 2.71428 2.72006 2.72252 2.72711 2.73574 2.74228 2.75126 2.75941 2.76307 2.76817 2.77499 2.78643 2.78869 2.79367 2.79849 2.80641 2.80920 2.81488 2.82464 2.82864 2.83140 2.84329 2.85371 2.86169 2.86845 2.87410 2.88319 2.89334 2.90202 2.90666 2.91853 2.92216 2.92904 2.94505 2.94529 2.95488 2.97089 2.98309 2.99730 3.00262 3.00611 3.02137 3.03957 3.05050 3.06626 3.08136 3.09932 3.10571 3.11004 3.11751 3.12278 3.14786 3.15434 3.16268 3.17314 3.18048 3.18815 3.19144 3.21896 3.22910 3.25402 3.27002 3.27957 3.30994 3.34732 3.36123 3.36873 3.38385 3.39704 3.40472 3.41226 3.45609 3.46871 3.53148 3.54657 3.55647 3.57968 3.59444 3.62195 3.65448 3.65942 3.68906 3.70470 3.71827 3.72569 3.78929 3.80791 3.83095 3.84016 3.85724 3.90191 3.96687 3.97310 3.99697 4.01554 4.02709 4.04199 4.08370 4.10524 4.14763 4.15587 4.16648 4.18121 4.18462 4.23214 4.25234 4.31512 4.33375 4.53777 4.56159 4.63145 4.84349 4.85470 5.12538 5.14722 5.14901 5.24914 5.42409 5.43635 5.65846 5.88417 5.89762 9.79398 9.82134 23.53100 23.60261 23.62718 23.77364 23.79730 23.87175 23.89104 23.94756 23.96108 23.96544 23.97000 23.98365 23.99456 24.01334 24.07179 24.07839 24.09013 24.10063 24.18191 24.18826 24.19673 24.35737 25.93805 25.98366 26.08164 26.14436 26.63344 26.69804 35.87952 49.92718 49.98243 50.02363 215.79165 215.82337 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 0.156837 0.142992 0.138023 -0.242679 0.004917 -0.318074 0.491753 0.472800 -0.226637 -0.523269 -0.486223 -1.786571 -0.439058 0.507105 0.545910 1.159155 -0.501617 0.875234 -0.425874 -1.439235 -0.301088 -0.340644 -0.570078 -0.007198 -0.148881 0.308889 -0.139547 -0.230193 0.199469 0.201328 0.164491 0.158237 0.164454 0.149802 0.169424 0.169479 0.196752 0.242529 0.199121 0.155363 0.169035 0.165010 0.167335 0.160622 0.156555 0.163503 0.170740 -0.00000 -8.05640341e-01 -7.92877364e-01 -1.50353215e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0477 -2.0153 -3.8216 4.7811 -171.6980 -173.6376 -196.2210 8.5160 -4.6366 8.9399 8.8209 6.8813 -15.7022 8.5160 -4.6366 8.9399 76.4350 -50.7331 -54.3035 -47.4082 -13.4319 -75.5074 -78.6934 56.4480 14.6830 2.7583 -7930.2199 -6054.4870 -1793.7137 9.9221 -241.5028 -3.6806 193.1259 -157.7039 160.7975 -2307.3746 -1799.4999 -1376.6351 39.3138 -54.2887 159.5297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9712344 4.176E-9 3.439E-6 1.4454155,8.7749948,-10.2204103,-6.0325423,6.1708244,5.7128995 C01 [X(C22H19Cl2N1O3)] -0.5991895 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Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-zeta CONF14 octanol 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 CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.748 1.7532 1.3576 1.444 1.2135 1.3797 1.3917 1.1519 1.5158 1.5328 1.5163 1.5168 1.53 1.4712 1.0823 1.4753 1.0832 1.0944 1.0895 1.095 1.0909 1.0947 1.0942 1.3314 1.0842 1.521 1.4686 1.0927 1.3945 1.3933 1.3924 1.0822 1.395 1.084 1.3953 1.3911 1.084 1.0836 1.3944 1.3909 1.3935 1.0836 1.3946 1.0838 1.3957 1.084 1.3941 1.0844 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.3851 120.2967 117.6035 119.9572 120.3343 115.7146 113.2944 122.2812 114.1314 118.827 114.3407 115.5425 123.2694 114.6534 122.5905 117.0641 111.133 109.3043 112.7691 110.3251 108.0388 107.8475 108.4119 112.8085 110.0494 109.8263 108.2315 107.8187 107.9612 125.4285 118.1257 116.4453 122.427 113.3891 124.1839 113.7427 124.3036 121.9508 112.1514 105.0675 109.8062 111.6317 110.0221 107.9809 119.2796 119.7309 120.9891 118.9579 120.4516 120.5823 119.2187 120.2498 120.5284 122.6878 116.4468 120.8094 120.5565 119.8756 119.5565 119.4429 119.16 121.3954 121.5002 117.1162 121.2608 118.9709 120.0505 120.9785 119.1839 119.3039 121.5119 120.4822 119.4084 120.108 120.3347 119.5058 120.158 119.7637 120.1066 120.1285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 181.4446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0431 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 0.9005 -179.0523 78.0421 -160.5059 -44.6093 -28.4885 154.2162 -51.3807 132.6012 -141.7557 5.5795 2.9722 150.3073 4.6012 145.4595 -137.6169 3.2415 91.2964 -28.8929 -150.2758 161.2411 41.0518 -80.3311 -55.6985 -175.8878 62.7294 38.5204 -82.4614 158.8187 -30.4877 -151.4695 89.8106 -175.3383 63.6799 -55.0401 134.9312 -8.8889 -7.1759 -150.996 135.736 -44.0027 -152.8455 27.4158 -11.1769 169.0844 -58.2828 121.7654 13.978 -165.9738 159.674 -20.2778 -0.0458 -179.3936 179.6968 0.3491 35.4464 -144.7863 -82.1592 97.6081 157.9755 -22.2573 -178.9551 0.0076 1.2807 -179.7566 -179.6366 1.006 0.1266 -179.2308 -178.9137 -1.7333 2.125 179.3054 -1.1132 -179.8805 178.2424 -0.5249 178.1227 -2.3519 0.773 -179.7016 0.6705 -178.844 179.4417 -0.0728 -176.2207 3.8978 -0.3672 179.7513 175.8414 -3.9437 -0.1868 -179.9719 0.6673 -179.7622 -179.4522 0.1183 0.4472 -179.9937 -179.7725 -0.2135 -0.4139 179.9932 -179.9814 0.4257 -0.1511 179.4417 -179.7072 -0.1145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00101 0.00150 0.00200 0.00241 0.00455 0.01183 0.01524 0.01692 0.01742 0.01750 0.01762 0.01824 0.01839 0.01851 0.01942 0.01977 0.02105 0.02164 0.02252 0.02291 0.02345 0.02525 0.02541 0.02611 0.02683 0.02785 0.02801 0.02888 0.02974 0.03036 0.03150 0.03665 0.04300 0.04360 0.04541 0.04563 0.04677 0.05380 0.05937 0.06027 0.06309 0.06763 0.07393 0.07806 0.08129 0.09460 0.09744 0.10671 0.10821 0.11089 0.11177 0.11473 0.11711 0.11824 0.11888 0.12104 0.12153 0.12240 0.12382 0.12441 0.12467 0.12769 0.13607 0.14002 0.14780 0.15405 0.15864 0.16586 0.17309 0.17840 0.18095 0.18379 0.18927 0.19190 0.19298 0.19393 0.19485 0.19710 0.20686 0.21674 0.21939 0.22362 0.23281 0.24205 0.25238 0.25657 0.26773 0.28189 0.29289 0.29569 0.29722 0.30309 0.31611 0.31835 0.32361 0.32567 0.32897 0.33017 0.33126 0.33435 0.33649 0.34239 0.34648 0.35483 0.35496 0.35544 0.35653 0.35675 0.35742 0.35795 0.35878 0.35931 0.35950 0.36018 0.36081 0.36306 0.36463 0.38804 0.39611 0.40847 0.42892 0.43092 0.44564 0.46096 0.46256 0.46511 0.46613 0.47890 0.50762 0.51629 0.62014 0.81753 1.25291 1.87465 Angle between quadratic step and forces= 78.63 degrees. 1 2 0.00066790 0.00000025 0.00000015 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 3.30321 3.31316 2.56544 2.72870 2.29325 2.60725 2.62996 2.17675 2.86447 2.89652 2.86545 2.86639 2.89126 2.78026 2.04526 2.78797 2.04687 2.06808 2.05888 2.06919 2.06159 2.06866 2.06772 2.51602 2.04879 2.87425 2.77525 2.06486 2.63521 2.63304 2.63119 2.04503 2.63608 2.04853 2.63673 2.62889 2.04842 2.04769 2.63504 2.62834 2.63331 2.04766 2.63546 2.04801 2.63741 2.04851 2.63445 2.04916 2.04666 2.03130 2.09957 2.05257 2.09365 2.10023 2.01960 1.97736 2.13421 1.99197 2.07392 1.99562 2.01660 2.15146 2.00108 2.13961 2.04315 1.93964 1.90772 1.96819 1.92554 1.88563 1.88229 1.89215 1.96888 1.92072 1.91683 1.88900 1.88179 1.88428 2.18914 2.06168 2.03235 2.13675 1.97901 2.16742 1.98519 2.16951 2.12844 1.95741 1.83377 1.91648 1.94834 1.92025 1.88462 2.08182 2.08970 2.11166 2.07621 2.10228 2.10456 2.08076 2.09875 2.10362 2.14131 2.03238 2.10852 2.10411 2.09222 2.08665 2.08467 2.07973 2.11875 2.12058 2.04406 2.11640 2.07643 2.09528 2.11147 2.08015 2.08225 2.12078 2.10281 2.08407 2.09628 2.10024 2.08577 2.09715 2.09027 2.09625 2.09664 3.16681 3.12489 0.01572 -3.12505 1.36209 -2.80136 -0.77858 -0.49722 2.69158 -0.89676 2.31433 -2.47410 0.09738 0.05187 2.62336 0.08031 2.53875 -2.40187 0.05657 1.59342 -0.50428 -2.62281 2.81419 0.71649 -1.40204 -0.97212 -3.06982 1.09483 0.67231 -1.43922 2.77191 -0.53211 -2.64364 1.56749 -3.06023 1.11142 -0.96063 2.35499 -0.15514 -0.12524 -2.63538 2.36904 -0.76799 -2.66766 0.47850 -0.19507 2.95108 -1.01723 2.12521 0.24396 -2.89679 2.78684 -0.35391 -0.00080 -3.13101 3.13630 0.00609 0.61866 -2.52700 -1.43395 1.70358 2.75719 -0.38846 -3.12336 0.00013 0.02235 -3.13734 -3.13525 0.01756 0.00221 -3.12817 -3.12263 -0.03025 0.03709 3.12947 -0.01943 -3.13951 3.11092 -0.00916 3.10883 -0.04105 0.01349 -3.13639 0.01170 -3.12142 3.13185 -0.00127 -3.07563 0.06803 -0.00641 3.13725 3.06901 -0.06883 -0.00326 -3.14110 0.01165 -3.13744 -3.13203 0.00206 0.00781 -3.14148 -3.13762 -0.00373 -0.00722 3.14147 -3.14127 0.00743 -0.00264 3.13185 -3.13648 -0.00200 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 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Displacement| 0.000009 0.000001 0.003076 0.000668 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.655408e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2910.0532186217 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 -0.0585173464 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.932091 0.000000 4.995124 6.626636 0.000000 6.506594 7.315336 2.254439 0.000000 6.160419 7.322894 5.114069 5.738767 0.000000 6.524888 8.984857 3.318682 5.165242 6.176489 0.000000 4.478088 5.237636 3.109259 3.604538 7.348388 5.778900 0.000000 3.178875 4.111203 2.855382 3.750784 6.167964 5.590854 1.515812 0.000000 4.621980 5.242873 2.368497 2.379305 6.143365 5.571436 1.532771 1.529989 0.000000 5.058359 6.393037 3.100625 4.044604 7.904086 4.981002 1.516332 2.593636 2.645050 0.000000 5.275662 5.323956 4.560452 4.575334 8.573601 7.249613 1.516827 2.625776 2.582187 2.533601 0.000000 2.729719 2.705023 4.172193 4.808974 6.414310 6.876562 2.616176 1.471248 2.583824 3.873389 3.060527 0.000000 5.374136 6.404349 1.357575 1.213534 5.516088 4.609076 2.647077 2.636113 1.475328 3.110500 3.857587 3.830784 0.000000 1.747983 1.753246 4.969066 5.912773 6.418502 7.276023 3.758864 2.491646 3.800845 4.799144 4.213141 1.331422 4.886639 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8.419026 7.380887 3.859990 3.401550 3.400269 2.153433 2.152258 1.083047 5.240990 6.218601 8.080869 7.641036 8.743340 6.921716 7.544724 8.378386 4.655228 8.594751 5.267338 9.341539 9.396492 7.668197 4.303294 4.307798 2.482713 2.482492 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 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0.1840959 0.1348763 0.0929841 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= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.87D-07 NBFU= 745 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97123443019 -2050.97123443049 -0.000000000304 -2050.97123443 2 2.043989383303e+03 -1.063842343229e+04 3.633467351912e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 760000000 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= 6.88D-14 1.00D-09 XBig12= 3.35D+02 5.44D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 5.98D+01 1.04D+00. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 2.04D+00 8.16D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 8.96D-03 6.84D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.45D-05 3.43D-04. 133 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 4.83D-08 1.06D-05. 58 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 7.19D-11 4.95D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 9.23D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 899 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 398.85 Bohr**3. 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0.71599 0.72121 0.72471 0.72513 0.72599 0.73304 0.73943 0.74399 0.74855 0.75196 0.75743 0.76007 0.76258 0.76781 0.77043 0.77474 0.77871 0.77913 0.78877 0.79333 0.79860 0.80420 0.80996 0.81346 0.81518 0.82104 0.82503 0.83100 0.83643 0.83804 0.84454 0.84653 0.85283 0.85603 0.85911 0.86648 0.87317 0.87965 0.88858 0.89356 0.89661 0.90172 0.91247 0.91336 0.91830 0.92476 0.92801 0.93623 0.94247 0.94451 0.94978 0.95983 0.96037 0.96371 0.97434 0.98081 0.98742 0.99122 0.99348 0.99859 1.00769 1.01418 1.01572 1.02505 1.03337 1.03825 1.04457 1.04816 1.05032 1.05882 1.06507 1.06721 1.07817 1.08402 1.09470 1.09919 1.10435 1.10636 1.11167 1.12665 1.13077 1.13875 1.14411 1.15174 1.15850 1.17911 1.18626 1.19384 1.20495 1.20825 1.22280 1.23079 1.25078 1.25243 1.26943 1.28942 1.29915 1.30926 1.31828 1.32746 1.33217 1.34150 1.34781 1.36213 1.36373 1.37076 1.37541 1.39569 1.39861 1.41451 1.42940 1.43709 1.45478 1.46037 1.46733 1.47656 1.48596 1.49171 1.50413 1.50883 1.51343 1.51625 1.52055 1.52529 1.53092 1.53583 1.55059 1.55931 1.56563 1.57162 1.57268 1.57934 1.58411 1.59083 1.59665 1.60515 1.61409 1.62178 1.62524 1.62857 1.63752 1.65134 1.65876 1.66346 1.66480 1.67377 1.67927 1.68134 1.69361 1.69507 1.69782 1.71299 1.72050 1.72186 1.73281 1.73700 1.73827 1.75187 1.75632 1.76210 1.76556 1.77367 1.78569 1.79919 1.80570 1.81465 1.81538 1.82296 1.82497 1.84106 1.85350 1.85721 1.85868 1.86736 1.87994 1.88930 1.90502 1.91722 1.91913 1.92279 1.93081 1.94003 1.94546 1.94637 1.95746 1.96134 1.97528 1.97684 1.98507 1.99129 2.00011 2.00438 2.00902 2.01570 2.02670 2.02977 2.03615 2.04647 2.04962 2.05033 2.05928 2.06858 2.08199 2.08762 2.09762 2.09911 2.10018 2.11106 2.11478 2.12469 2.13727 2.16301 2.18532 2.20063 2.21542 2.21899 2.23481 2.24131 2.25396 2.26048 2.27497 2.28696 2.30912 2.31578 2.33312 2.34030 2.34559 2.34979 2.35698 2.37071 2.39132 2.40044 2.41201 2.41555 2.42018 2.44035 2.45198 2.45850 2.47783 2.48174 2.49059 2.50354 2.51077 2.51482 2.52849 2.53226 2.54958 2.56486 2.57536 2.59871 2.61633 2.62098 2.62922 2.63166 2.64650 2.65302 2.66118 2.66552 2.67171 2.68489 2.69513 2.71428 2.72006 2.72252 2.72711 2.73574 2.74228 2.75126 2.75941 2.76307 2.76817 2.77499 2.78643 2.78869 2.79367 2.79849 2.80641 2.80920 2.81488 2.82464 2.82864 2.83140 2.84329 2.85371 2.86169 2.86845 2.87410 2.88319 2.89334 2.90202 2.90666 2.91853 2.92216 2.92904 2.94505 2.94529 2.95488 2.97089 2.98309 2.99730 3.00262 3.00611 3.02137 3.03957 3.05050 3.06626 3.08136 3.09932 3.10571 3.11004 3.11751 3.12278 3.14786 3.15434 3.16268 3.17314 3.18048 3.18815 3.19144 3.21896 3.22910 3.25402 3.27002 3.27957 3.30994 3.34732 3.36123 3.36873 3.38385 3.39704 3.40472 3.41226 3.45609 3.46871 3.53148 3.54657 3.55647 3.57968 3.59444 3.62195 3.65448 3.65942 3.68906 3.70470 3.71827 3.72569 3.78929 3.80791 3.83095 3.84016 3.85724 3.90191 3.96687 3.97310 3.99697 4.01554 4.02709 4.04199 4.08370 4.10524 4.14763 4.15587 4.16648 4.18121 4.18462 4.23214 4.25234 4.31512 4.33375 4.53777 4.56159 4.63145 4.84349 4.85470 5.12538 5.14722 5.14901 5.24914 5.42409 5.43635 5.65846 5.88417 5.89762 9.79398 9.82134 23.53100 23.60261 23.62718 23.77364 23.79730 23.87175 23.89104 23.94756 23.96108 23.96544 23.97000 23.98365 23.99456 24.01334 24.07179 24.07839 24.09013 24.10063 24.18191 24.18826 24.19673 24.35737 25.93805 25.98366 26.08164 26.14436 26.63344 26.69804 35.87952 49.92718 49.98243 50.02363 215.79165 215.82337 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 0.156837 0.142992 0.138023 -0.242679 0.004917 -0.318074 0.491753 0.472800 -0.226637 -0.523269 -0.486223 -1.786571 -0.439058 0.507105 0.545910 1.159155 -0.501617 0.875234 -0.425874 -1.439235 -0.301088 -0.340644 -0.570078 -0.007198 -0.148881 0.308889 -0.139547 -0.230193 0.199469 0.201328 0.164491 0.158237 0.164454 0.149802 0.169424 0.169479 0.196752 0.242529 0.199121 0.155363 0.169035 0.165010 0.167335 0.160622 0.156555 0.163503 0.170740 -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 0.156837 0.142992 0.138023 -0.242679 0.004917 -0.318074 0.491753 0.672269 -0.025309 -0.036087 0.002482 -1.589819 -0.439058 0.507105 0.788439 1.159155 -0.501617 1.074355 -0.270511 -1.439235 -0.132053 -0.175633 -0.570078 0.160138 0.011741 0.465444 0.023956 -0.059453 -0.00000 -8.05640308e-01 -7.92877282e-01 -1.50353195e+00 4.47820455e+02 -4.22228593e+01 3.98882415e+02 -1.55447211e+01 2.45081997e+01 3.49855102e+02 -12.2110 -7.3266 0.0020 0.0023 0.0024 8.1506 14.1831 15.3346 23.0330 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 12.1804 14.2542 22.7959 36.1500 41.2094 45.8634 53.8287 65.7694 72.9851 80.3063 85.7789 106.1506 125.0307 150.1649 175.5881 184.2653 206.5752 213.8936 219.3471 229.9148 242.8061 272.4046 299.3719 311.0480 312.0118 329.5618 347.9368 378.7805 393.2435 411.1820 421.8998 425.1632 435.7973 465.9959 473.3467 492.7351 496.8414 537.3783 566.9437 582.0563 593.8970 625.9062 632.6401 648.0298 655.2536 658.8377 704.8061 708.8141 720.4567 753.4155 765.8352 791.3100 800.4184 823.6400 843.3937 850.6222 858.4318 894.3533 900.4816 911.0998 926.9071 928.9895 954.0067 969.6213 978.9945 988.7950 994.9224 995.8631 1003.4335 1010.1951 1013.8795 1015.6364 1019.6980 1039.8447 1043.2515 1074.1087 1099.5645 1107.1488 1108.6977 1127.0815 1153.1271 1164.7573 1180.4998 1187.4522 1188.4099 1218.8932 1242.2336 1253.3637 1263.7270 1286.7881 1303.9825 1315.3843 1321.6504 1332.8258 1347.0237 1350.2784 1360.6463 1368.6300 1412.4693 1422.0832 1445.7744 1470.4528 1473.6559 1479.8350 1481.9706 1492.8769 1498.1666 1511.8835 1517.7988 1623.0910 1627.4749 1638.1081 1639.4492 1674.9587 1723.3430 2357.5896 3022.0680 3025.9547 3077.6895 3082.5992 3082.8545 3104.5946 3127.9394 3171.2832 3175.1318 3175.6508 3176.4270 3177.4221 3186.2031 3187.1743 3189.5745 3192.3899 3198.0603 3200.0653 3201.6026 8.1957 6.4660 6.7540 5.8395 7.4276 4.5058 9.2757 7.0334 9.0297 6.2581 8.6779 6.0010 4.0595 3.5023 4.0325 1.2982 2.3375 5.9385 3.8425 2.0206 4.7513 5.1200 4.0569 6.7375 4.0432 5.6096 9.6562 4.2743 3.2821 4.2033 3.7149 3.8227 5.2680 4.8941 3.8426 3.4519 3.9533 3.9840 6.0481 7.5113 5.6250 5.8727 6.1640 5.7115 4.5882 6.1448 2.2060 1.9271 4.9399 3.1829 5.2969 2.1372 1.6705 6.0725 1.2764 4.5473 5.0910 1.5327 1.6081 1.4903 1.8935 2.5312 2.7772 4.8196 1.4757 1.3626 1.5519 1.3851 1.8987 1.3169 5.7296 5.0207 2.4274 3.1769 2.0720 1.4331 1.5012 1.6656 1.6416 2.0772 2.8873 1.8453 1.1241 1.1562 1.1705 3.2554 2.5039 3.3273 2.6090 2.0902 1.8549 1.3227 2.4997 1.6005 1.8530 1.6625 1.9984 1.4681 1.3282 1.2448 1.8931 2.6730 1.0516 1.0516 2.3049 1.0478 1.1659 2.2821 2.3497 5.8034 6.0056 5.8617 6.4437 7.2389 11.7954 12.6741 1.0381 1.0384 1.1019 1.1018 1.0840 1.1013 1.0982 1.0869 1.0910 1.0880 1.0892 1.0890 1.0865 1.0924 1.0921 1.0951 1.0970 1.0980 1.0916 0.0007 0.0008 0.0021 0.0045 0.0074 0.0056 0.0158 0.0179 0.0283 0.0238 0.0376 0.0398 0.0374 0.0465 0.0733 0.0260 0.0588 0.1601 0.1089 0.0629 0.1650 0.2238 0.2142 0.3841 0.2319 0.3590 0.6887 0.3613 0.2990 0.4187 0.3896 0.4071 0.5895 0.6262 0.5073 0.4938 0.5750 0.6778 1.1454 1.4993 1.1690 1.3555 1.4535 1.4132 1.1607 1.5715 0.6456 0.5705 1.5107 1.0645 1.8304 0.7885 0.6306 2.4271 0.5349 1.9385 2.2104 0.7223 0.7683 0.7289 0.9585 1.2870 1.4892 2.6697 0.8333 0.7849 0.9051 0.8094 1.1264 0.7918 3.4701 3.0513 1.4871 2.0239 1.3286 0.9742 1.0694 1.2029 1.1889 1.5546 2.2620 1.4750 0.9229 0.9606 0.9740 2.8496 2.2765 3.0796 2.4549 2.0392 1.8583 1.3484 2.5726 1.6751 1.9809 1.7859 2.1798 1.6202 1.5612 1.4833 2.3315 3.4052 1.3456 1.3568 2.9825 1.3759 1.5418 3.0735 3.1893 9.0078 9.3721 9.2673 10.2043 11.9656 20.6398 41.5054 5.5857 5.6019 6.1495 6.1686 6.0700 6.2544 6.3305 6.4402 6.4802 6.4647 6.4750 6.4779 6.4985 6.5377 6.5461 6.5755 6.6104 6.6249 6.5925 0.0392 0.7152 0.4705 1.9385 1.8567 0.1866 2.1758 1.8183 2.7478 0.0203 6.4063 5.7229 1.0837 4.8301 0.3772 1.3448 1.4370 2.0454 1.3648 0.5010 1.0969 10.3880 1.7635 7.5262 2.3928 3.5997 2.5682 4.1869 1.4633 3.1418 5.8033 7.2687 11.1758 2.0730 25.9577 30.4883 17.8982 16.1852 16.2457 1.6357 2.3538 5.7923 18.3472 20.0253 3.7730 7.1999 73.9048 42.7596 5.5157 24.8742 26.3241 121.2123 38.8534 65.4387 2.9290 72.4337 73.1120 46.1800 70.4135 13.5716 42.2762 34.9425 18.4724 38.1197 23.1298 0.0885 16.3837 6.2836 72.6011 2.0020 4.0901 1.5684 5.1123 210.7488 19.3224 83.0071 21.3364 12.6491 2.5085 187.6494 41.6282 36.6148 10.7094 35.5393 17.7919 204.5149 167.8945 461.6833 427.7402 55.0022 28.4834 36.1634 6.6243 17.7775 2.1542 4.1109 45.9229 20.9124 15.6629 5.2678 31.4640 63.5785 1.1160 8.6838 14.6755 13.5476 1.0563 233.9536 26.6338 194.1987 20.4961 50.0108 1.1552 25.4325 741.8365 22.8268 22.4008 69.1038 15.6519 54.9278 8.2280 35.1617 17.1952 5.5778 0.1208 3.1677 9.2943 6.1415 3.0344 8.9104 9.2475 9.5518 6.5844 6.5407 1.9322 0.23 0.13 -0.02 0.01 -0.01 0.12 -0.02 -0.04 -0.03 -0.03 0.06 -0.06 -0.06 -0.01 0.14 0.00 -0.17 -0.06 -0.00 -0.05 -0.02 -0.02 -0.05 0.02 -0.03 -0.02 -0.02 0.03 -0.06 -0.05 -0.00 -0.05 -0.01 -0.04 -0.05 0.06 -0.03 0.01 -0.04 0.06 0.01 0.05 -0.01 -0.04 -0.04 -0.02 -0.01 0.02 -0.01 -0.11 -0.05 -0.04 -0.03 0.05 -0.01 0.03 0.06 -0.05 -0.00 0.11 -0.01 0.05 0.12 -0.03 0.04 0.15 -0.06 -0.00 0.01 0.00 -0.05 -0.00 -0.12 0.08 -0.09 0.01 -0.02 -0.12 -0.11 0.12 -0.22 -0.05 0.06 -0.23 0.00 -0.07 0.01 -0.05 0.00 -0.01 0.04 -0.09 -0.04 0.03 -0.06 -0.04 0.04 -0.04 -0.07 -0.02 -0.05 -0.00 0.01 -0.08 -0.00 0.01 -0.04 -0.03 -0.14 -0.11 0.11 -0.01 -0.01 -0.09 -0.06 -0.05 0.02 0.01 0.04 0.05 0.00 0.08 0.16 -0.03 0.05 0.19 0.05 -0.12 0.08 -0.17 0.12 -0.07 0.06 -0.06 -0.14 -0.16 0.18 -0.30 -0.05 0.09 -0.33 -0.09 -0.03 0.07 -0.10 -0.02 0.08 0.00 0.06 -0.03 -0.03 0.10 -0.05 0.03 0.01 -0.15 0.01 -0.11 -0.06 0.00 0.06 0.01 -0.01 0.06 0.01 -0.02 0.07 -0.00 0.03 0.07 0.00 -0.01 0.05 0.04 -0.03 0.04 0.03 -0.02 0.08 -0.03 -0.07 0.01 0.06 -0.00 0.01 -0.04 0.04 0.02 0.01 0.00 -0.05 -0.05 0.01 0.01 -0.09 0.10 0.02 0.18 0.05 0.01 -0.03 0.14 0.02 0.23 0.12 0.01 0.13 0.03 -0.03 -0.12 0.04 0.01 -0.15 0.01 -0.12 -0.06 0.03 -0.04 -0.13 0.01 -0.16 -0.03 0.02 -0.12 -0.06 -0.00 0.07 0.00 -0.04 0.07 0.00 0.04 0.05 0.01 0.03 0.08 -0.00 0.04 0.08 -0.00 -0.03 0.04 0.04 0.01 0.04 0.05 -0.01 0.05 0.03 -0.03 0.06 0.03 -0.02 0.02 -0.08 -0.04 0.00 -0.21 0.13 0.03 0.26 0.20 0.03 0.36 0.15 0.01 0.17 0.06 0.08 -0.19 0.00 -0.15 -0.03 0.04 -0.00 -0.15 -0.01 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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:-2.8037,.5863,-2.1329;-4.8287,.5143,-.0136;1.7189,1.5127,-.2253;2.1057,1.7082,1.9871;1.2443,-3.5771,-.0761;3.6261,1.3519,-2.9364;-.5653,3.5295,.3931;-1.055,2.1455,.0156;-.04,2.3042,1.1494;.3222,4.2556,-.5991;-1.4617,4.4594,1.1884;-2.4117,1.6769,.3386;1.3507,1.823,1.044;-3.2183,1.0175,-.4905;3.0628,1.0142,-.3999;3.1889,-.4476,.0011;3.3616,1.2126,-1.824;2.1253,-1.3158,-.2428;4.3622,-.901,.6003;2.2393,-2.6477,.1469;4.4692,-2.2454,.9568;3.4104,-3.1211,.7395;-.0872,-3.1778,-.143;-.664,-2.3945,.8561;-.8421,-3.6636,-1.2054;-2.0218,-2.0913,.7765;-2.2024,-3.3623,-1.2668;-2.7947,-2.5761,-.2796;-.6371,1.7647,-.9072;-.4122,2.2043,2.1617;-.2998,4.8632,-1.2637;.91,3.5758,-1.2151;1.0087,4.928,-.0742;-2.0373,3.9386,1.955;-2.1635,4.9674,.5192;-.8562,5.2233,1.6854;-2.8011,1.8824,1.3293;3.7616,1.6226,.1794;1.2194,-.9552,-.7123;5.1768,-.213,.7957;5.3765,-2.6092,1.4254;3.4719,-4.1638,1.028;-.0582,-2.0297,1.6771;-.3614,-4.2699,-1.9642;-2.4766,-1.4796,1.5473;-2.796,-3.7384,-2.0927;-3.8495,-2.3367,-.3354; 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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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:-2.8037,.5863,-2.1329;-4.8287,.5143,-.0136;1.7189,1.5127,-.2253;2.1057,1.7082,1.9871;1.2443,-3.5771,-.0761;3.6261,1.3519,-2.9364;-.5653,3.5295,.3931;-1.055,2.1455,.0156;-.04,2.3042,1.1494;.3222,4.2556,-.5991;-1.4617,4.4594,1.1884;-2.4117,1.6769,.3386;1.3507,1.823,1.044;-3.2183,1.0175,-.4905;3.0628,1.0142,-.3999;3.1889,-.4476,.0011;3.3616,1.2126,-1.824;2.1253,-1.3158,-.2428;4.3622,-.901,.6003;2.2393,-2.6477,.1469;4.4692,-2.2454,.9568;3.4104,-3.1211,.7395;-.0872,-3.1778,-.143;-.664,-2.3945,.8561;-.8421,-3.6635,-1.2054;-2.0218,-2.0913,.7765;-2.2024,-3.3623,-1.2668;-2.7947,-2.5761,-.2796;-.6371,1.7647,-.9072;-.4122,2.2043,2.1617;-.2998,4.8632,-1.2637;.91,3.5758,-1.2151;1.0087,4.928,-.0742;-2.0373,3.9386,1.955;-2.1635,4.9674,.5192;-.8562,5.2233,1.6854;-2.8011,1.8824,1.3293;3.7616,1.6226,.1794;1.2194,-.9552,-.7123;5.1768,-.213,.7957;5.3765,-2.6092,1.4254;3.472,-4.1638,1.028;-.0582,-2.0297,1.6771;-.3614,-4.2699,-1.9642;-2.4766,-1.4796,1.5473;-2.796,-3.7384,-2.0927;-3.8495,-2.3367,-.3354; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-zeta CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2910.0532186217 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 -0.0585173464 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932091 0.000000 4.995124 6.626636 0.000000 6.506594 7.315336 2.254439 0.000000 6.160419 7.322894 5.114069 5.738767 0.000000 6.524888 8.984857 3.318682 5.165242 6.176489 0.000000 4.478088 5.237636 3.109259 3.604538 7.348388 5.778900 0.000000 3.178875 4.111203 2.855382 3.750784 6.167964 5.590854 1.515812 0.000000 4.621980 5.242873 2.368497 2.379305 6.143365 5.571436 1.532771 1.529989 0.000000 5.058359 6.393037 3.100625 4.044604 7.904086 4.981002 1.516332 2.593636 2.645050 0.000000 5.275662 5.323956 4.560452 4.575334 8.573601 7.249613 1.516827 2.625776 2.582187 2.533601 0.000000 2.729719 2.705023 4.172193 4.808974 6.414310 6.876562 2.616176 1.471248 2.583824 3.873389 3.060527 0.000000 5.374136 6.404349 1.357575 1.213534 5.516088 4.609076 2.647077 2.636113 1.475328 3.110500 3.857587 3.830784 0.000000 1.747983 1.753246 4.969066 5.912773 6.418502 7.276023 3.758864 2.491646 3.800845 4.799144 4.213141 1.331422 4.886639 0.000000 6.132067 7.916709 1.443968 2.663706 4.948912 2.620193 4.485395 4.290575 3.700201 4.249374 5.904506 5.563734 2.381253 6.281756 0.000000 6.444660 8.075035 2.460624 3.124855 3.685278 3.472486 5.483117 4.973416 4.395008 5.540537 6.864085 5.999504 3.101943 6.590893 1.520988 0.000000 6.204701 8.416965 2.311788 4.043184 5.520819 1.151886 5.069893 4.874524 4.647911 4.471881 6.548297 6.182527 3.555543 6.716490 1.468600 2.473270 0.000000 5.611187 7.194402 2.857647 3.757369 2.432531 4.077331 5.578625 4.707670 4.441983 5.866744 6.947525 5.466184 3.479703 5.836075 2.516479 1.394494 3.228270 0.000000 7.812351 9.319451 3.673500 3.717892 4.164183 4.257441 6.629690 6.242556 5.473015 6.659627 7.937100 7.252619 4.084881 7.895230 2.521273 1.393346 3.368389 2.426281 0.000000 6.409999 7.744703 4.209304 4.730553 1.379697 5.237014 6.788543 5.817623 5.542684 7.203252 8.080398 6.353836 4.645606 6.604962 3.792947 2.400720 4.477261 1.392366 2.786261 0.000000 8.394067 9.747239 4.804667 4.720003 3.638763 5.367328 7.682045 7.119216 6.408485 7.866464 8.954531 7.944457 5.126854 8.475811 3.800454 2.405176 4.573576 2.792362 1.394952 2.406330 0.000000 7.785314 9.036933 5.026384 5.155695 2.359057 5.793683 7.756127 6.942750 6.442623 8.108322 9.022381 7.555095 5.364671 7.910827 4.303488 2.782507 5.035427 2.423972 2.419571 1.395296 1.391148 0.000000 5.050514 6.010822 5.026911 5.763631 1.391714 6.489225 6.745667 5.412914 5.632478 7.458601 7.873274 5.404039 5.337107 5.246450 5.249901 4.267046 5.830604 2.893445 5.053092 2.403699 4.779145 3.607684 0.000000 4.732627 5.153852 4.702558 5.077697 2.430879 6.842778 5.942916 4.633703 4.749040 6.878508 6.908161 4.460824 4.677801 4.469865 5.204403 4.400705 6.033217 3.186101 5.249647 2.999386 5.136393 4.140336 1.394404 0.000000 4.771728 5.896385 5.857743 6.909232 2.374004 6.936583 7.373710 5.939815 6.465462 8.027171 8.490926 5.776498 6.322221 5.298077 6.146426 5.295944 6.467690 3.904323 6.162577 3.515080 5.907354 4.707531 1.390856 2.427282 0.000000 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6.115823 8.419026 7.380887 3.859990 3.401550 3.400269 2.153433 2.152258 1.083047 5.240990 6.218601 8.080869 7.641036 8.743340 6.921716 7.544724 8.378386 4.655228 8.594751 5.267338 9.341539 9.396492 7.668197 4.303294 4.307798 2.482713 2.482492 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:-2.9234,.6044,1.8164;-4.6875,1.198,-.4491;1.0994,-1.9415,.3042;1.5102,-2.4233,-1.8595;2.4087,2.9811,-.151;2.8022,-2.2321,3.1379;-1.7028,-3.1053,-.3747;-1.7067,-1.613,-.1093;-.7503,-2.1915,-1.1539;-1.1712,-4.012,.7183;-2.8212,-3.7336,-1.1842;-2.8015,-.7381,-.5572;.7136,-2.2037,-.9707;-3.3748,.2163,.1729;2.5217,-1.9163,.552;3.1624,-.6186,.0842;2.6597,-2.096,2.003;2.4502,.5746,.2014;4.4496,-.6364,-.449;3.0345,1.7554,-.2491;5.0299,.5611,-.8676;4.3261,1.7576,-.777;1.0194,3.063,-.1626;.2617,2.4484,-1.1589;.4229,3.8547,.8129;-1.1199,2.6303,-1.1649;-.9595,4.038,.7885;-1.7334,3.4268,-.1969;-1.2321,-1.3277,.8207;-1.0124,-2.0482,-2.195;-1.9976,-4.3207,1.366;-.4187,-3.5272,1.3394;-.7308,-4.9149,.2828;-3.1424,-3.1082,-2.0183;-3.6885,-3.9216,-.5432;-2.4897,-4.6929,-1.5931;-3.1856,-.8737,-1.5619;2.9984,-2.7675,.0598;1.4525,.5789,.6204;4.9876,-1.5725,-.546;6.0299,.5593,-1.2857;4.7566,2.6927,-1.1152;.7473,1.8389,-1.9117;1.0423,4.3178,1.5722;-1.7163,2.1526,-1.9339;-1.43,4.6543,1.5465;-2.8077,3.564,-.2074; 0.1840959 0.1348763 0.0929841 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= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.87D-07 NBFU= 745 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97123443062 -2050.97123443 1 2.043989383445e+03 -1.063842343332e+04 3.633467352805e+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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1.69782 1.71299 1.72050 1.72186 1.73281 1.73700 1.73827 1.75187 1.75632 1.76210 1.76556 1.77367 1.78569 1.79919 1.80570 1.81465 1.81538 1.82296 1.82497 1.84106 1.85350 1.85721 1.85868 1.86736 1.87994 1.88930 1.90502 1.91722 1.91913 1.92279 1.93081 1.94003 1.94546 1.94637 1.95746 1.96134 1.97528 1.97684 1.98507 1.99129 2.00011 2.00438 2.00902 2.01570 2.02670 2.02977 2.03615 2.04647 2.04962 2.05033 2.05928 2.06858 2.08199 2.08762 2.09762 2.09911 2.10018 2.11106 2.11478 2.12469 2.13727 2.16301 2.18532 2.20063 2.21542 2.21899 2.23481 2.24131 2.25396 2.26048 2.27497 2.28696 2.30912 2.31578 2.33312 2.34030 2.34559 2.34979 2.35698 2.37071 2.39132 2.40044 2.41201 2.41555 2.42018 2.44035 2.45198 2.45850 2.47783 2.48174 2.49059 2.50354 2.51077 2.51482 2.52849 2.53226 2.54958 2.56486 2.57536 2.59871 2.61633 2.62098 2.62922 2.63166 2.64650 2.65302 2.66118 2.66552 2.67171 2.68489 2.69513 2.71428 2.72006 2.72252 2.72711 2.73574 2.74228 2.75126 2.75941 2.76307 2.76817 2.77499 2.78643 2.78869 2.79367 2.79849 2.80641 2.80920 2.81488 2.82464 2.82864 2.83140 2.84329 2.85371 2.86169 2.86845 2.87410 2.88319 2.89334 2.90202 2.90666 2.91853 2.92216 2.92904 2.94505 2.94529 2.95488 2.97089 2.98309 2.99730 3.00262 3.00611 3.02137 3.03957 3.05050 3.06626 3.08136 3.09932 3.10571 3.11004 3.11751 3.12278 3.14786 3.15434 3.16268 3.17314 3.18048 3.18815 3.19144 3.21896 3.22910 3.25402 3.27002 3.27957 3.30994 3.34732 3.36123 3.36873 3.38385 3.39704 3.40472 3.41226 3.45609 3.46871 3.53148 3.54657 3.55647 3.57968 3.59444 3.62195 3.65448 3.65942 3.68906 3.70470 3.71827 3.72569 3.78929 3.80791 3.83095 3.84016 3.85724 3.90191 3.96687 3.97310 3.99697 4.01554 4.02709 4.04199 4.08370 4.10524 4.14763 4.15587 4.16648 4.18121 4.18462 4.23214 4.25234 4.31512 4.33375 4.53777 4.56159 4.63145 4.84349 4.85470 5.12538 5.14722 5.14901 5.24914 5.42409 5.43635 5.65846 5.88417 5.89762 9.79398 9.82134 23.53100 23.60261 23.62718 23.77364 23.79730 23.87175 23.89104 23.94756 23.96108 23.96544 23.97000 23.98365 23.99456 24.01334 24.07179 24.07839 24.09013 24.10063 24.18191 24.18826 24.19673 24.35737 25.93805 25.98366 26.08164 26.14436 26.63344 26.69804 35.87952 49.92718 49.98243 50.02363 215.79165 215.82337 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 0.156837 0.142992 0.138023 -0.242679 0.004917 -0.318074 0.491753 0.472800 -0.226637 -0.523269 -0.486223 -1.786571 -0.439058 0.507105 0.545910 1.159155 -0.501617 0.875234 -0.425874 -1.439235 -0.301088 -0.340644 -0.570078 -0.007198 -0.148881 0.308889 -0.139547 -0.230193 0.199469 0.201328 0.164491 0.158237 0.164454 0.149802 0.169424 0.169479 0.196752 0.242529 0.199121 0.155363 0.169035 0.165010 0.167335 0.160622 0.156555 0.163503 0.170740 -0.00000 -2.0477 -2.0153 -3.8216 4.7811 -171.6980 -173.6376 -196.2210 8.5160 -4.6366 8.9399 8.8209 6.8813 -15.7022 8.5160 -4.6366 8.9399 76.4350 -50.7331 -54.3035 -47.4082 -13.4319 -75.5074 -78.6934 56.4480 14.6830 2.7583 -7930.2200 -6054.4870 -1793.7137 9.9222 -241.5028 -3.6805 193.1258 -157.7039 160.7975 -2307.3746 -1799.4999 -1376.6351 39.3138 -54.2887 159.5297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9712344 RMSD=5.316e-09 Dipole=-0.5991895,0.9398774,1.5152297 Quadrupole=1.4454132,8.7749966,-10.2204098,-6.0325433,6.170823,5.712898 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8036834146 0.5863101278 -2.1329240776 0 -4.8286619667 0.5143255372 -0.0136227326 0 1.718914025 1.5127064023 -0.225265153 0 2.1057339071 1.708195447 1.9871201415 0 1.2443138751 -3.5771080081 -0.0761222911 0 3.6261301455 1.3518597592 -2.9364093992 0 -0.5653136119 3.5295036453 0.3930578744 0 -1.0550225475 2.1455146948 0.0156364762 0 -0.0399742377 2.3041921242 1.1493760568 0 0.322187825 4.2555617434 -0.599133102 0 -1.4617237392 4.4593711434 1.1883941993 0 -2.4117404414 1.6769059192 0.3385827534 0 1.3506912406 1.8229976206 1.0440417644 0 -3.2182976597 1.0175160356 -0.4904864909 0 3.0628035574 1.014189393 -0.3998655497 0 3.1888649052 -0.4475667091 0.0011099313 0 3.3615905958 1.21262411 -1.823991689 0 2.1252837576 -1.3158449461 -0.2428167577 0 4.362206935 -0.9009998121 0.6003436936 0 2.2393145391 -2.647694376 0.14687231 0 4.4692366623 -2.2453809117 0.9568211881 0 3.4104091545 -3.1211431232 0.7395228745 0 -0.087211272 -3.1778128809 -0.1429874484 0 -0.6640017323 -2.3945254395 0.8560796929 0 -0.8421269456 -3.6635500818 -1.2053632872 0 -2.0217589674 -2.0912696218 0.7764905248 0 -2.2024495822 -3.3623309118 -1.266756198 0 -2.7947381382 -2.5760650972 -0.2796018529 0 -0.637093304 1.7646812902 -0.9072322104 0 -0.4121671845 2.2042594595 2.1616585065 0 -0.2997505819 4.8631500021 -1.2637371702 0 0.910045988 3.5758385923 -1.2151136289 0 1.0087064348 4.9279736151 -0.0742475703 0 -2.0372974046 3.9386487271 1.9550295226 0 -2.1634874754 4.9673983275 0.5192285991 0 -0.8562491883 5.2233332174 1.6854053325 0 -2.8011086878 1.8823824725 1.3293432535 0 3.7615642457 1.6226092574 0.1793559527 0 1.2194161763 -0.9551726157 -0.7123276324 0 5.1768068843 -0.2129711253 0.7957346656 0 5.3764924323 -2.6091666222 1.4253918067 0 3.4719498005 -4.1638128476 1.028000518 0 -0.0582423145 -2.0297316529 1.6771274635 0 -0.3614000488 -4.2698638772 -1.9641901235 0 -2.4766290323 -1.479636518 1.5472744547 0 -2.7959850835 -3.7384162305 -2.0926704594 0 -3.8495261452 -2.3366921286 -0.3354031792 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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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:-2.8037,.5863,-2.1329;-4.8287,.5143,-.0136;1.7189,1.5127,-.2253;2.1057,1.7082,1.9871;1.2443,-3.5771,-.0761;3.6261,1.3519,-2.9364;-.5653,3.5295,.3931;-1.055,2.1455,.0156;-.04,2.3042,1.1494;.3222,4.2556,-.5991;-1.4617,4.4594,1.1884;-2.4117,1.6769,.3386;1.3507,1.823,1.044;-3.2183,1.0175,-.4905;3.0628,1.0142,-.3999;3.1889,-.4476,.0011;3.3616,1.2126,-1.824;2.1253,-1.3158,-.2428;4.3622,-.901,.6003;2.2393,-2.6477,.1469;4.4692,-2.2454,.9568;3.4104,-3.1211,.7395;-.0872,-3.1778,-.143;-.664,-2.3945,.8561;-.8421,-3.6635,-1.2054;-2.0218,-2.0913,.7765;-2.2024,-3.3623,-1.2668;-2.7947,-2.5761,-.2796;-.6371,1.7647,-.9072;-.4122,2.2043,2.1617;-.2998,4.8632,-1.2637;.91,3.5758,-1.2151;1.0087,4.928,-.0742;-2.0373,3.9386,1.955;-2.1635,4.9674,.5192;-.8562,5.2233,1.6854;-2.8011,1.8824,1.3293;3.7616,1.6226,.1794;1.2194,-.9552,-.7123;5.1768,-.213,.7957;5.3765,-2.6092,1.4254;3.472,-4.1638,1.028;-.0582,-2.0297,1.6771;-.3614,-4.2699,-1.9642;-2.4766,-1.4796,1.5473;-2.796,-3.7384,-2.0927;-3.8495,-2.3367,-.3354; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-zeta CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2910.0532186217 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 -0.0585173464 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932091 0.000000 4.995124 6.626636 0.000000 6.506594 7.315336 2.254439 0.000000 6.160419 7.322894 5.114069 5.738767 0.000000 6.524888 8.984857 3.318682 5.165242 6.176489 0.000000 4.478088 5.237636 3.109259 3.604538 7.348388 5.778900 0.000000 3.178875 4.111203 2.855382 3.750784 6.167964 5.590854 1.515812 0.000000 4.621980 5.242873 2.368497 2.379305 6.143365 5.571436 1.532771 1.529989 0.000000 5.058359 6.393037 3.100625 4.044604 7.904086 4.981002 1.516332 2.593636 2.645050 0.000000 5.275662 5.323956 4.560452 4.575334 8.573601 7.249613 1.516827 2.625776 2.582187 2.533601 0.000000 2.729719 2.705023 4.172193 4.808974 6.414310 6.876562 2.616176 1.471248 2.583824 3.873389 3.060527 0.000000 5.374136 6.404349 1.357575 1.213534 5.516088 4.609076 2.647077 2.636113 1.475328 3.110500 3.857587 3.830784 0.000000 1.747983 1.753246 4.969066 5.912773 6.418502 7.276023 3.758864 2.491646 3.800845 4.799144 4.213141 1.331422 4.886639 0.000000 6.132067 7.916709 1.443968 2.663706 4.948912 2.620193 4.485395 4.290575 3.700201 4.249374 5.904506 5.563734 2.381253 6.281756 0.000000 6.444660 8.075035 2.460624 3.124855 3.685278 3.472486 5.483117 4.973416 4.395008 5.540537 6.864085 5.999504 3.101943 6.590893 1.520988 0.000000 6.204701 8.416965 2.311788 4.043184 5.520819 1.151886 5.069893 4.874524 4.647911 4.471881 6.548297 6.182527 3.555543 6.716490 1.468600 2.473270 0.000000 5.611187 7.194402 2.857647 3.757369 2.432531 4.077331 5.578625 4.707670 4.441983 5.866744 6.947525 5.466184 3.479703 5.836075 2.516479 1.394494 3.228270 0.000000 7.812351 9.319451 3.673500 3.717892 4.164183 4.257441 6.629690 6.242556 5.473015 6.659627 7.937100 7.252619 4.084881 7.895230 2.521273 1.393346 3.368389 2.426281 0.000000 6.409999 7.744703 4.209304 4.730553 1.379697 5.237014 6.788543 5.817623 5.542684 7.203252 8.080398 6.353836 4.645606 6.604962 3.792947 2.400720 4.477261 1.392366 2.786261 0.000000 8.394067 9.747239 4.804667 4.720003 3.638763 5.367328 7.682045 7.119216 6.408485 7.866464 8.954531 7.944457 5.126854 8.475811 3.800454 2.405176 4.573576 2.792362 1.394952 2.406330 0.000000 7.785314 9.036933 5.026384 5.155695 2.359057 5.793683 7.756127 6.942750 6.442623 8.108322 9.022381 7.555095 5.364671 7.910827 4.303488 2.782507 5.035427 2.423972 2.419571 1.395296 1.391148 0.000000 5.050514 6.010822 5.026911 5.763631 1.391714 6.489225 6.745667 5.412914 5.632478 7.458601 7.873274 5.404039 5.337107 5.246450 5.249901 4.267046 5.830604 2.893445 5.053092 2.403699 4.779145 3.607684 0.000000 4.732627 5.153852 4.702558 5.077697 2.430879 6.842778 5.942916 4.633703 4.749040 6.878508 6.908161 4.460824 4.677801 4.469865 5.204403 4.400705 6.033217 3.186101 5.249647 2.999386 5.136393 4.140336 1.394404 0.000000 4.771728 5.896385 5.857743 6.909232 2.374004 6.936583 7.373710 5.939815 6.465462 8.027171 8.490926 5.776498 6.322221 5.298077 6.146426 5.295944 6.467690 3.904323 6.162577 3.515080 5.907354 4.707531 1.390856 2.427282 0.000000 4.030575 3.910513 5.290065 5.739142 3.688075 7.585474 5.819050 4.411782 4.835969 6.904252 6.587427 3.813528 5.173634 3.563914 6.072929 5.518476 6.830715 4.340303 6.496367 4.343130 6.495329 5.529056 2.401768 1.393486 2.791298 0.000000 4.086991 4.847247 6.342538 7.406645 3.652933 7.680083 7.275478 5.770397 6.528666 8.053062 8.231371 5.292903 6.697181 4.562631 6.901327 6.258563 7.224906 4.895491 7.255269 4.715752 7.120623 5.965527 2.402319 2.794620 1.394625 2.413111 0.000000 3.665447 3.709192 6.090489 6.892572 4.166225 7.982153 6.534583 5.040545 5.783391 7.515880 7.309535 4.314696 6.187760 3.624597 6.871331 6.357107 7.391866 5.078988 7.402838 5.052593 7.375868 6.311860 2.776953 2.421315 2.419163 1.395656 1.394092 0.000000 2.754086 4.464434 2.465632 3.987928 5.724085 4.739521 2.193286 1.082306 2.208452 2.686937 3.511840 2.170053 2.786065 2.719292 3.809186 4.511882 4.139407 4.190682 5.862733 5.371584 6.754991 6.554797 5.031370 4.517631 5.440277 4.429512 5.372695 4.887886 0.000000 5.174993 5.205108 3.273707 2.572230 6.416837 6.559324 2.215327 2.241010 1.083157 3.516972 2.671019 2.756810 2.121815 4.039381 4.478068 4.966647 5.577634 4.960977 5.905505 5.884826 6.714092 6.707792 5.863761 4.787147 6.778856 4.791769 6.778353 5.872640 3.108361 0.000000 5.031553 6.402039 4.047086 5.129149 8.662131 5.526258 2.143387 3.097220 3.526877 1.094381 2.743386 4.144886 4.158405 4.889247 5.183391 6.478734 5.200543 6.715880 7.644218 8.052916 8.843378 9.029245 8.121474 7.569687 8.544132 7.449281 8.442678 7.907933 3.137101 4.337704 0.000000 4.855043 6.614319 2.427052 3.895133 7.250771 3.909738 2.182899 2.724347 2.847882 1.089510 3.490383 4.129671 2.893165 4.910532 3.443986 4.781214 3.459131 5.133296 5.937624 6.508020 7.160428 7.410937 6.910556 6.512504 7.448420 6.684167 7.604505 7.241997 2.401816 3.877121 1.767242 0.000000 6.133719 7.318390 3.491597 3.977396 8.508345 5.275554 2.156764 3.465420 3.079158 1.094966 2.813695 4.737017 3.317891 5.773430 4.432048 5.801310 4.733021 6.345111 6.758548 7.678153 8.030902 8.439116 8.179825 7.568517 8.861111 7.692675 8.970103 8.415400 3.661822 3.799576 1.769505 1.771886 0.000000 5.341993 4.836662 4.974737 4.705386 8.448737 7.917832 2.184924 2.818056 2.703669 3.491612 1.090948 2.805100 4.096870 3.988524 6.333168 7.097145 7.131634 7.054595 8.137016 8.058459 9.031812 8.999757 7.671280 6.572878 8.319251 6.144031 7.981947 6.928838 3.857363 2.385760 3.772828 4.343762 3.791420 0.000000 5.161172 5.216986 5.249972 5.568066 9.218250 7.650701 2.153513 3.073325 3.463966 2.817095 1.094690 3.304785 4.744696 4.211142 6.617153 7.631381 7.079230 7.645483 8.776637 8.804144 9.808603 9.825546 8.431721 7.520628 8.900196 7.064776 8.519134 7.611862 3.823881 3.660551 2.581347 3.793546 3.227473 1.770812 0.000000 6.314596 6.390736 4.904170 4.606579 9.217544 7.512736 2.150317 3.507222 3.078152 2.746709 1.094193 4.100077 4.104170 5.291756 6.117534 7.166513 6.796457 7.440997 8.118935 8.596666 9.201811 9.419626 8.632132 7.665280 9.345236 7.462436 9.178297 8.273428 4.328056 3.088500 3.022725 3.774526 2.581022 1.765782 1.770408 0.000000 3.696905 2.790360 4.794171 4.953798 6.938790 7.732238 2.930600 2.200882 2.798960 4.371039 2.907695 1.084175 4.162015 2.057625 6.174900 6.562976 6.954923 6.080270 7.719569 6.879368 8.368699 7.997882 5.927780 4.804492 6.404664 4.086923 5.882614 4.739884 3.114336 2.550175 4.676092 4.807777 5.075469 2.281035 3.252717 3.882166 0.000000 7.037260 8.663574 2.085238 2.452980 5.782636 3.130438 4.733264 4.847653 3.982109 4.400886 6.028940 6.175596 2.569075 7.037990 1.092675 2.155315 2.083619 3.389713 2.628042 4.533629 4.008316 4.789602 6.161252 6.015061 7.145271 6.899007 7.906347 7.799013 4.533106 4.657024 5.392393 3.727037 4.309057 6.491830 6.812442 6.046288 6.667730 0.000000 4.536474 6.263135 2.564596 3.894369 2.698133 4.007644 4.951713 3.913728 3.959225 5.288628 6.333920 4.606251 3.289422 4.861483 2.715529 2.155316 3.244079 1.082183 3.406343 2.154773 3.874536 3.405840 2.640370 2.842341 3.439237 3.743329 4.220304 4.350630 3.298821 4.572075 6.038609 4.569307 5.921398 6.455266 6.930917 6.944886 5.327735 3.728616 0.000000 8.538391 10.064464 3.997177 3.813367 5.248052 4.333843 6.865873 6.708704 5.803101 6.743943 8.127426 7.833688 4.341196 8.581739 2.721101 2.153689 3.491461 3.406863 1.084036 3.870111 2.158076 3.403055 6.114031 6.235212 7.220696 7.439605 8.284067 8.383680 6.372805 6.240624 7.746038 6.050111 6.675271 8.403762 8.988471 8.169620 8.265735 2.398372 4.299541 0.000000 9.475651 10.769036 5.752598 5.445458 4.501817 6.146447 8.605466 8.121502 7.318155 8.761803 9.837764 8.955900 5.999715 9.523331 4.670485 3.389219 5.405960 3.876333 2.151119 3.387917 1.083979 2.144299 5.712725 6.071059 6.834020 7.444690 8.078074 8.347281 7.793260 7.564373 9.761489 8.073147 8.839398 9.905487 10.727384 10.013128 9.330402 4.697715 4.958510 2.485577 0.000000 8.481668 9.584890 6.071794 6.104665 2.554539 6.794333 8.711473 7.831090 7.360940 9.135340 9.936104 8.319081 6.351527 8.597173 5.386827 3.865893 6.087045 3.396970 3.409017 2.143453 2.163337 1.083590 3.874408 4.501781 4.883588 5.877034 6.173094 6.595616 7.468360 7.544792 10.048077 8.455597 9.483834 9.841802 10.742254 10.357799 8.717715 5.855489 4.289292 4.309250 2.490407 0.000000 5.375650 5.664607 4.396163 4.330241 2.676735 6.804005 5.728093 4.602913 4.365976 6.695596 6.657107 4.590187 4.150833 4.895939 4.829108 3.981958 5.870772 2.993928 4.687630 2.828838 4.589489 3.755240 2.152150 1.083577 3.404789 2.161095 3.878131 3.408178 4.627262 4.276297 7.497922 6.381619 7.253644 6.294081 7.398149 7.296837 4.790502 5.493072 2.914890 5.610990 5.471331 4.175874 0.000000 5.438349 6.830052 6.386680 7.578707 2.573524 6.960559 8.150358 6.749660 7.281196 8.661037 9.346071 6.698562 7.007402 6.187896 6.487950 5.574652 6.628574 4.227641 6.343386 3.721792 5.997157 4.780812 2.141153 3.400351 1.083759 3.874841 2.167832 3.409975 6.132610 7.677205 9.160042 7.983279 9.489430 9.249248 9.733545 10.182594 7.392542 7.504323 3.879861 7.399142 6.868085 4.864054 4.285941 0.000000 4.233079 3.456059 5.449642 5.599445 4.569488 8.084829 5.484234 4.184328 4.518071 6.732974 6.035780 3.380667 5.080257 3.307312 6.379329 5.962685 7.259374 4.940532 6.928288 5.056245 7.012849 6.164757 3.383800 2.144852 3.875318 1.084025 3.396834 2.154258 4.464761 4.267383 7.271281 6.682678 7.472240 5.451339 6.535992 6.897428 3.384664 7.100013 4.363670 7.793865 7.934873 6.546758 2.483558 4.958825 0.000000 4.324921 5.151701 7.172573 8.386723 4.518462 8.238105 7.998587 6.488186 7.390506 8.709612 8.930250 5.948475 7.613357 5.036292 7.731640 7.143671 7.905740 5.788756 8.157387 5.617781 8.019476 6.849940 3.384227 3.878985 2.147203 3.397735 1.084370 2.153667 6.029109 7.687477 8.994735 8.246399 9.677604 8.711877 9.111162 9.917126 6.580546 8.769501 5.076932 9.183521 8.968910 7.014739 4.962481 2.495225 4.295727 0.000000 3.587312 3.031592 6.770342 7.564414 5.249101 8.732473 6.762319 5.293643 6.185068 7.805803 7.362746 4.316301 6.800599 3.416608 7.681983 7.295271 8.173968 6.062100 8.388647 6.115823 8.419026 7.380887 3.859990 3.401550 3.400269 2.153433 2.152258 1.083047 5.240990 6.218601 8.080869 7.641036 8.743340 6.921716 7.544724 8.378386 4.655228 8.594751 5.267338 9.341539 9.396492 7.668197 4.303294 4.307798 2.482713 2.482492 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:-2.9234,.6044,1.8164;-4.6875,1.198,-.4491;1.0994,-1.9415,.3042;1.5102,-2.4233,-1.8595;2.4087,2.9811,-.151;2.8022,-2.2321,3.1379;-1.7028,-3.1053,-.3747;-1.7067,-1.613,-.1093;-.7503,-2.1915,-1.1539;-1.1712,-4.012,.7183;-2.8212,-3.7336,-1.1842;-2.8015,-.7381,-.5572;.7136,-2.2037,-.9707;-3.3748,.2163,.1729;2.5217,-1.9163,.552;3.1624,-.6186,.0842;2.6597,-2.096,2.003;2.4502,.5746,.2014;4.4496,-.6364,-.449;3.0345,1.7554,-.2491;5.0299,.5611,-.8676;4.3261,1.7576,-.777;1.0194,3.063,-.1626;.2617,2.4484,-1.1589;.4229,3.8547,.8129;-1.1199,2.6303,-1.1649;-.9595,4.038,.7885;-1.7334,3.4268,-.1969;-1.2321,-1.3277,.8207;-1.0124,-2.0482,-2.195;-1.9976,-4.3207,1.366;-.4187,-3.5272,1.3394;-.7308,-4.9149,.2828;-3.1424,-3.1082,-2.0183;-3.6885,-3.9216,-.5432;-2.4897,-4.6929,-1.5931;-3.1856,-.8737,-1.5619;2.9984,-2.7675,.0598;1.4525,.5789,.6204;4.9876,-1.5725,-.546;6.0299,.5593,-1.2857;4.7566,2.6927,-1.1152;.7473,1.8389,-1.9117;1.0423,4.3178,1.5722;-1.7163,2.1526,-1.9339;-1.43,4.6543,1.5465;-2.8077,3.564,-.2074; 0.1840959 0.1348763 0.0929841 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= 1.16D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.87D-07 NBFU= 745 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97123443063 -2050.97123443 1 2.043989383445e+03 -1.063842343332e+04 3.633467352805e+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 4.5098 274.92 0.0545 0.000 105 111 0.10166 108 109 0.67888 -2050.80550125 2 Singlet-A 4.8860 253.75 0.0018 0.000 108 110 0.68661 108 111 0.11124 3 Singlet-A 4.9583 250.05 0.1411 0.000 107 110 0.10437 108 110 -0.11841 108 111 0.66428 4 Singlet-A 5.0203 246.97 0.0248 0.000 107 109 0.53430 107 110 -0.27977 107 112 0.15621 108 112 -0.15367 108 113 -0.15086 5 Singlet-A 5.0477 245.63 0.0778 0.000 104 111 0.11933 106 109 -0.13707 106 111 0.13447 107 109 0.18039 107 110 -0.15545 108 112 0.43993 108 113 0.31716 108 114 0.12428 6 Singlet-A 5.1033 242.95 0.0678 0.000 107 109 0.41407 107 110 0.48784 107 112 -0.15381 107 113 0.12291 107 114 0.11915 7 Singlet-A 5.2051 238.20 0.0489 0.000 107 110 -0.21251 107 111 -0.10909 107 112 -0.39911 107 113 0.42714 107 114 -0.11874 107 115 -0.12788 108 113 0.15204 8 Singlet-A 5.2836 234.66 0.0136 0.000 104 109 -0.11947 104 111 -0.14492 105 109 -0.19943 105 111 0.12050 106 109 0.57021 108 112 0.14069 108 113 0.16922 9 Singlet-A 5.3311 232.57 0.0007 0.000 107 113 -0.10711 108 112 -0.46167 108 113 0.47848 108 114 0.11045 10 Singlet-A 5.3911 229.98 0.0016 0.000 104 109 -0.11318 106 109 0.11515 106 111 0.14593 107 111 0.21779 108 113 -0.21709 108 114 0.55717 PT56727.500S Wed Oct 9 14:08:10 2024 -101.57255 -101.57228 -19.19361 -19.17226 -19.13224 -14.33601 -10.32543 -10.29269 -10.28886 -10.24959 -10.24151 -10.23520 -10.21151 -10.20693 -10.20269 -10.20238 -10.20190 -10.18619 -10.18616 -10.18300 -10.18236 -10.18031 -10.17960 -10.17957 -10.17792 -10.17392 -10.16364 -10.16139 -9.48716 -9.48679 -7.25196 -7.25164 -7.24179 -7.24157 -7.24140 -7.24122 -1.13475 -1.08946 -1.04593 -0.93631 -0.92447 -0.89782 -0.88022 -0.86179 -0.84390 -0.81682 -0.77545 -0.77201 -0.75756 -0.75511 -0.74041 -0.72929 -0.69617 -0.67278 -0.64893 -0.63033 -0.61753 -0.60195 -0.59474 -0.58351 -0.56491 -0.55976 -0.54289 -0.51887 -0.51047 -0.50493 -0.49501 -0.49079 -0.48904 -0.48391 -0.47818 -0.46885 -0.45637 -0.44810 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0.21857 0.22101 0.22245 0.22376 0.22608 0.22691 0.22826 0.23071 0.23466 0.23574 0.23644 0.23996 0.24027 0.24327 0.24522 0.24658 0.24885 0.25004 0.25455 0.25761 0.25775 0.26252 0.26414 0.26794 0.26874 0.26936 0.27182 0.27340 0.27416 0.27525 0.27658 0.28108 0.28505 0.28824 0.29051 0.29193 0.29530 0.29929 0.30018 0.30527 0.30847 0.30968 0.31174 0.31588 0.31845 0.32401 0.32700 0.32839 0.33362 0.33404 0.33687 0.33905 0.34329 0.34908 0.34955 0.35480 0.35771 0.36103 0.36203 0.36269 0.37001 0.37240 0.37586 0.37908 0.38119 0.38559 0.39099 0.39522 0.40117 0.40733 0.41125 0.41320 0.42139 0.43014 0.44145 0.44433 0.45217 0.45984 0.46317 0.46851 0.47303 0.48466 0.48981 0.49413 0.49530 0.49951 0.50977 0.51557 0.51918 0.52652 0.53261 0.53362 0.54057 0.54509 0.55247 0.56283 0.56322 0.56815 0.57036 0.57485 0.57845 0.58316 0.58791 0.59350 0.59952 0.60160 0.60540 0.61056 0.61613 0.61991 0.62170 0.63250 0.63689 0.64257 0.64365 0.65124 0.65549 0.66000 0.66389 0.66453 0.66750 0.67103 0.67527 0.67986 0.68416 0.69045 0.69155 0.69250 0.70109 0.70322 0.70597 0.71037 0.71186 0.71599 0.72121 0.72471 0.72513 0.72599 0.73304 0.73943 0.74399 0.74855 0.75196 0.75743 0.76007 0.76258 0.76781 0.77043 0.77474 0.77871 0.77913 0.78877 0.79333 0.79860 0.80420 0.80996 0.81346 0.81518 0.82104 0.82503 0.83100 0.83643 0.83804 0.84454 0.84653 0.85283 0.85603 0.85911 0.86648 0.87317 0.87965 0.88858 0.89356 0.89661 0.90172 0.91247 0.91336 0.91830 0.92476 0.92801 0.93623 0.94247 0.94451 0.94978 0.95983 0.96037 0.96371 0.97434 0.98081 0.98742 0.99122 0.99348 0.99859 1.00769 1.01418 1.01572 1.02505 1.03337 1.03825 1.04457 1.04816 1.05032 1.05882 1.06507 1.06721 1.07817 1.08402 1.09470 1.09919 1.10435 1.10636 1.11167 1.12665 1.13077 1.13875 1.14411 1.15174 1.15850 1.17911 1.18626 1.19384 1.20495 1.20825 1.22280 1.23079 1.25078 1.25243 1.26943 1.28942 1.29915 1.30926 1.31828 1.32746 1.33217 1.34150 1.34781 1.36213 1.36373 1.37076 1.37541 1.39569 1.39861 1.41451 1.42940 1.43709 1.45478 1.46037 1.46733 1.47656 1.48596 1.49171 1.50413 1.50883 1.51343 1.51625 1.52055 1.52529 1.53092 1.53583 1.55059 1.55931 1.56563 1.57162 1.57268 1.57934 1.58411 1.59083 1.59665 1.60515 1.61409 1.62178 1.62524 1.62857 1.63752 1.65134 1.65876 1.66346 1.66480 1.67377 1.67927 1.68134 1.69361 1.69507 1.69782 1.71299 1.72050 1.72186 1.73281 1.73700 1.73827 1.75187 1.75632 1.76210 1.76556 1.77367 1.78569 1.79919 1.80570 1.81465 1.81538 1.82296 1.82497 1.84106 1.85350 1.85721 1.85868 1.86736 1.87994 1.88930 1.90502 1.91722 1.91913 1.92279 1.93081 1.94003 1.94546 1.94637 1.95746 1.96134 1.97528 1.97684 1.98507 1.99129 2.00011 2.00438 2.00902 2.01570 2.02670 2.02977 2.03615 2.04647 2.04962 2.05033 2.05928 2.06858 2.08199 2.08762 2.09762 2.09911 2.10018 2.11106 2.11478 2.12469 2.13727 2.16301 2.18532 2.20063 2.21542 2.21899 2.23481 2.24131 2.25396 2.26048 2.27497 2.28696 2.30912 2.31578 2.33312 2.34030 2.34559 2.34979 2.35698 2.37071 2.39132 2.40044 2.41201 2.41555 2.42018 2.44035 2.45198 2.45850 2.47783 2.48174 2.49059 2.50354 2.51077 2.51482 2.52849 2.53226 2.54958 2.56486 2.57536 2.59871 2.61633 2.62098 2.62922 2.63166 2.64650 2.65302 2.66118 2.66552 2.67171 2.68489 2.69513 2.71428 2.72006 2.72252 2.72711 2.73574 2.74228 2.75126 2.75941 2.76307 2.76817 2.77499 2.78643 2.78869 2.79367 2.79849 2.80641 2.80920 2.81488 2.82464 2.82864 2.83140 2.84329 2.85371 2.86169 2.86845 2.87410 2.88319 2.89334 2.90202 2.90666 2.91853 2.92216 2.92904 2.94505 2.94529 2.95488 2.97089 2.98309 2.99730 3.00262 3.00611 3.02137 3.03957 3.05050 3.06626 3.08136 3.09932 3.10571 3.11004 3.11751 3.12278 3.14786 3.15434 3.16268 3.17314 3.18048 3.18815 3.19144 3.21896 3.22910 3.25402 3.27002 3.27957 3.30994 3.34732 3.36123 3.36873 3.38385 3.39704 3.40472 3.41226 3.45609 3.46871 3.53148 3.54657 3.55647 3.57968 3.59444 3.62195 3.65448 3.65942 3.68906 3.70470 3.71827 3.72569 3.78929 3.80791 3.83095 3.84016 3.85724 3.90191 3.96687 3.97310 3.99697 4.01554 4.02709 4.04199 4.08370 4.10524 4.14763 4.15587 4.16648 4.18121 4.18462 4.23214 4.25234 4.31512 4.33375 4.53777 4.56159 4.63145 4.84349 4.85470 5.12538 5.14722 5.14901 5.24914 5.42409 5.43635 5.65846 5.88417 5.89762 9.79398 9.82134 23.53100 23.60261 23.62718 23.77364 23.79730 23.87175 23.89104 23.94756 23.96108 23.96544 23.97000 23.98365 23.99456 24.01334 24.07179 24.07839 24.09013 24.10063 24.18191 24.18826 24.19673 24.35737 25.93805 25.98366 26.08164 26.14436 26.63344 26.69804 35.87952 49.92718 49.98243 50.02363 215.79165 215.82337 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 0.156837 0.142992 0.138023 -0.242679 0.004917 -0.318074 0.491753 0.472800 -0.226637 -0.523269 -0.486223 -1.786571 -0.439058 0.507105 0.545910 1.159155 -0.501617 0.875234 -0.425874 -1.439235 -0.301088 -0.340644 -0.570078 -0.007198 -0.148881 0.308889 -0.139547 -0.230193 0.199469 0.201328 0.164491 0.158237 0.164454 0.149802 0.169424 0.169479 0.196752 0.242529 0.199121 0.155363 0.169035 0.165010 0.167335 0.160622 0.156555 0.163503 0.170740 -0.00000 -2.0477 -2.0153 -3.8216 4.7811 -171.6980 -173.6376 -196.2210 8.5160 -4.6366 8.9399 8.8209 6.8813 -15.7022 8.5160 -4.6366 8.9399 76.4350 -50.7331 -54.3035 -47.4082 -13.4319 -75.5074 -78.6934 56.4480 14.6830 2.7583 -7930.2200 -6054.4870 -1793.7137 9.9222 -241.5028 -3.6805 193.1258 -157.7039 160.7975 -2307.3746 -1799.4999 -1376.6351 39.3138 -54.2887 159.5297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9712344 RMSD=5.255e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8036834146 0.5863101278 -2.1329240776 0 -4.8286619667 0.5143255372 -0.0136227326 0 1.718914025 1.5127064023 -0.225265153 0 2.1057339071 1.708195447 1.9871201415 0 1.2443138751 -3.5771080081 -0.0761222911 0 3.6261301455 1.3518597592 -2.9364093992 0 -0.5653136119 3.5295036453 0.3930578744 0 -1.0550225475 2.1455146948 0.0156364762 0 -0.0399742377 2.3041921242 1.1493760568 0 0.322187825 4.2555617434 -0.599133102 0 -1.4617237392 4.4593711434 1.1883941993 0 -2.4117404414 1.6769059192 0.3385827534 0 1.3506912406 1.8229976206 1.0440417644 0 -3.2182976597 1.0175160356 -0.4904864909 0 3.0628035574 1.014189393 -0.3998655497 0 3.1888649052 -0.4475667091 0.0011099313 0 3.3615905958 1.21262411 -1.823991689 0 2.1252837576 -1.3158449461 -0.2428167577 0 4.362206935 -0.9009998121 0.6003436936 0 2.2393145391 -2.647694376 0.14687231 0 4.4692366623 -2.2453809117 0.9568211881 0 3.4104091545 -3.1211431232 0.7395228745 0 -0.087211272 -3.1778128809 -0.1429874484 0 -0.6640017323 -2.3945254395 0.8560796929 0 -0.8421269456 -3.6635500818 -1.2053632872 0 -2.0217589674 -2.0912696218 0.7764905248 0 -2.2024495822 -3.3623309118 -1.266756198 0 -2.7947381382 -2.5760650972 -0.2796018529 0 -0.637093304 1.7646812902 -0.9072322104 0 -0.4121671845 2.2042594595 2.1616585065 0 -0.2997505819 4.8631500021 -1.2637371702 0 0.910045988 3.5758385923 -1.2151136289 0 1.0087064348 4.9279736151 -0.0742475703 0 -2.0372974046 3.9386487271 1.9550295226 0 -2.1634874754 4.9673983275 0.5192285991 0 -0.8562491883 5.2233332174 1.6854053325 0 -2.8011086878 1.8823824725 1.3293432535 0 3.7615642457 1.6226092574 0.1793559527 0 1.2194161763 -0.9551726157 -0.7123276324 0 5.1768068843 -0.2129711253 0.7957346656 0 5.3764924323 -2.6091666222 1.4253918067 0 3.4719498005 -4.1638128476 1.028000518 0 -0.0582423145 -2.0297316529 1.6771274635 0 -0.3614000488 -4.2698638772 -1.9641901235 0 -2.4766290323 -1.479636518 1.5472744547 0 -2.7959850835 -3.7384162305 -2.0926704594 0 -3.8495261452 -2.3366921286 -0.3354031792 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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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:-2.8037,.5863,-2.1329;-4.8287,.5143,-.0136;1.7189,1.5127,-.2253;2.1057,1.7082,1.9871;1.2443,-3.5771,-.0761;3.6261,1.3519,-2.9364;-.5653,3.5295,.3931;-1.055,2.1455,.0156;-.04,2.3042,1.1494;.3222,4.2556,-.5991;-1.4617,4.4594,1.1884;-2.4117,1.6769,.3386;1.3507,1.823,1.044;-3.2183,1.0175,-.4905;3.0628,1.0142,-.3999;3.1889,-.4476,.0011;3.3616,1.2126,-1.824;2.1253,-1.3158,-.2428;4.3622,-.901,.6003;2.2393,-2.6477,.1469;4.4692,-2.2454,.9568;3.4104,-3.1211,.7395;-.0872,-3.1778,-.143;-.664,-2.3945,.8561;-.8421,-3.6635,-1.2054;-2.0218,-2.0913,.7765;-2.2024,-3.3623,-1.2668;-2.7947,-2.5761,-.2796;-.6371,1.7647,-.9072;-.4122,2.2043,2.1617;-.2998,4.8632,-1.2637;.91,3.5758,-1.2151;1.0087,4.928,-.0742;-2.0373,3.9386,1.955;-2.1635,4.9674,.5192;-.8562,5.2233,1.6854;-2.8011,1.8824,1.3293;3.7616,1.6226,.1794;1.2194,-.9552,-.7123;5.1768,-.213,.7957;5.3765,-2.6092,1.4254;3.472,-4.1638,1.028;-.0582,-2.0297,1.6771;-.3614,-4.2699,-1.9642;-2.4766,-1.4796,1.5473;-2.796,-3.7384,-2.0927;-3.8495,-2.3367,-.3354; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-zeta CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2910.0532186217 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 -0.0585173464 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932091 0.000000 4.995124 6.626636 0.000000 6.506594 7.315336 2.254439 0.000000 6.160419 7.322894 5.114069 5.738767 0.000000 6.524888 8.984857 3.318682 5.165242 6.176489 0.000000 4.478088 5.237636 3.109259 3.604538 7.348388 5.778900 0.000000 3.178875 4.111203 2.855382 3.750784 6.167964 5.590854 1.515812 0.000000 4.621980 5.242873 2.368497 2.379305 6.143365 5.571436 1.532771 1.529989 0.000000 5.058359 6.393037 3.100625 4.044604 7.904086 4.981002 1.516332 2.593636 2.645050 0.000000 5.275662 5.323956 4.560452 4.575334 8.573601 7.249613 1.516827 2.625776 2.582187 2.533601 0.000000 2.729719 2.705023 4.172193 4.808974 6.414310 6.876562 2.616176 1.471248 2.583824 3.873389 3.060527 0.000000 5.374136 6.404349 1.357575 1.213534 5.516088 4.609076 2.647077 2.636113 1.475328 3.110500 3.857587 3.830784 0.000000 1.747983 1.753246 4.969066 5.912773 6.418502 7.276023 3.758864 2.491646 3.800845 4.799144 4.213141 1.331422 4.886639 0.000000 6.132067 7.916709 1.443968 2.663706 4.948912 2.620193 4.485395 4.290575 3.700201 4.249374 5.904506 5.563734 2.381253 6.281756 0.000000 6.444660 8.075035 2.460624 3.124855 3.685278 3.472486 5.483117 4.973416 4.395008 5.540537 6.864085 5.999504 3.101943 6.590893 1.520988 0.000000 6.204701 8.416965 2.311788 4.043184 5.520819 1.151886 5.069893 4.874524 4.647911 4.471881 6.548297 6.182527 3.555543 6.716490 1.468600 2.473270 0.000000 5.611187 7.194402 2.857647 3.757369 2.432531 4.077331 5.578625 4.707670 4.441983 5.866744 6.947525 5.466184 3.479703 5.836075 2.516479 1.394494 3.228270 0.000000 7.812351 9.319451 3.673500 3.717892 4.164183 4.257441 6.629690 6.242556 5.473015 6.659627 7.937100 7.252619 4.084881 7.895230 2.521273 1.393346 3.368389 2.426281 0.000000 6.409999 7.744703 4.209304 4.730553 1.379697 5.237014 6.788543 5.817623 5.542684 7.203252 8.080398 6.353836 4.645606 6.604962 3.792947 2.400720 4.477261 1.392366 2.786261 0.000000 8.394067 9.747239 4.804667 4.720003 3.638763 5.367328 7.682045 7.119216 6.408485 7.866464 8.954531 7.944457 5.126854 8.475811 3.800454 2.405176 4.573576 2.792362 1.394952 2.406330 0.000000 7.785314 9.036933 5.026384 5.155695 2.359057 5.793683 7.756127 6.942750 6.442623 8.108322 9.022381 7.555095 5.364671 7.910827 4.303488 2.782507 5.035427 2.423972 2.419571 1.395296 1.391148 0.000000 5.050514 6.010822 5.026911 5.763631 1.391714 6.489225 6.745667 5.412914 5.632478 7.458601 7.873274 5.404039 5.337107 5.246450 5.249901 4.267046 5.830604 2.893445 5.053092 2.403699 4.779145 3.607684 0.000000 4.732627 5.153852 4.702558 5.077697 2.430879 6.842778 5.942916 4.633703 4.749040 6.878508 6.908161 4.460824 4.677801 4.469865 5.204403 4.400705 6.033217 3.186101 5.249647 2.999386 5.136393 4.140336 1.394404 0.000000 4.771728 5.896385 5.857743 6.909232 2.374004 6.936583 7.373710 5.939815 6.465462 8.027171 8.490926 5.776498 6.322221 5.298077 6.146426 5.295944 6.467690 3.904323 6.162577 3.515080 5.907354 4.707531 1.390856 2.427282 0.000000 4.030575 3.910513 5.290065 5.739142 3.688075 7.585474 5.819050 4.411782 4.835969 6.904252 6.587427 3.813528 5.173634 3.563914 6.072929 5.518476 6.830715 4.340303 6.496367 4.343130 6.495329 5.529056 2.401768 1.393486 2.791298 0.000000 4.086991 4.847247 6.342538 7.406645 3.652933 7.680083 7.275478 5.770397 6.528666 8.053062 8.231371 5.292903 6.697181 4.562631 6.901327 6.258563 7.224906 4.895491 7.255269 4.715752 7.120623 5.965527 2.402319 2.794620 1.394625 2.413111 0.000000 3.665447 3.709192 6.090489 6.892572 4.166225 7.982153 6.534583 5.040545 5.783391 7.515880 7.309535 4.314696 6.187760 3.624597 6.871331 6.357107 7.391866 5.078988 7.402838 5.052593 7.375868 6.311860 2.776953 2.421315 2.419163 1.395656 1.394092 0.000000 2.754086 4.464434 2.465632 3.987928 5.724085 4.739521 2.193286 1.082306 2.208452 2.686937 3.511840 2.170053 2.786065 2.719292 3.809186 4.511882 4.139407 4.190682 5.862733 5.371584 6.754991 6.554797 5.031370 4.517631 5.440277 4.429512 5.372695 4.887886 0.000000 5.174993 5.205108 3.273707 2.572230 6.416837 6.559324 2.215327 2.241010 1.083157 3.516972 2.671019 2.756810 2.121815 4.039381 4.478068 4.966647 5.577634 4.960977 5.905505 5.884826 6.714092 6.707792 5.863761 4.787147 6.778856 4.791769 6.778353 5.872640 3.108361 0.000000 5.031553 6.402039 4.047086 5.129149 8.662131 5.526258 2.143387 3.097220 3.526877 1.094381 2.743386 4.144886 4.158405 4.889247 5.183391 6.478734 5.200543 6.715880 7.644218 8.052916 8.843378 9.029245 8.121474 7.569687 8.544132 7.449281 8.442678 7.907933 3.137101 4.337704 0.000000 4.855043 6.614319 2.427052 3.895133 7.250771 3.909738 2.182899 2.724347 2.847882 1.089510 3.490383 4.129671 2.893165 4.910532 3.443986 4.781214 3.459131 5.133296 5.937624 6.508020 7.160428 7.410937 6.910556 6.512504 7.448420 6.684167 7.604505 7.241997 2.401816 3.877121 1.767242 0.000000 6.133719 7.318390 3.491597 3.977396 8.508345 5.275554 2.156764 3.465420 3.079158 1.094966 2.813695 4.737017 3.317891 5.773430 4.432048 5.801310 4.733021 6.345111 6.758548 7.678153 8.030902 8.439116 8.179825 7.568517 8.861111 7.692675 8.970103 8.415400 3.661822 3.799576 1.769505 1.771886 0.000000 5.341993 4.836662 4.974737 4.705386 8.448737 7.917832 2.184924 2.818056 2.703669 3.491612 1.090948 2.805100 4.096870 3.988524 6.333168 7.097145 7.131634 7.054595 8.137016 8.058459 9.031812 8.999757 7.671280 6.572878 8.319251 6.144031 7.981947 6.928838 3.857363 2.385760 3.772828 4.343762 3.791420 0.000000 5.161172 5.216986 5.249972 5.568066 9.218250 7.650701 2.153513 3.073325 3.463966 2.817095 1.094690 3.304785 4.744696 4.211142 6.617153 7.631381 7.079230 7.645483 8.776637 8.804144 9.808603 9.825546 8.431721 7.520628 8.900196 7.064776 8.519134 7.611862 3.823881 3.660551 2.581347 3.793546 3.227473 1.770812 0.000000 6.314596 6.390736 4.904170 4.606579 9.217544 7.512736 2.150317 3.507222 3.078152 2.746709 1.094193 4.100077 4.104170 5.291756 6.117534 7.166513 6.796457 7.440997 8.118935 8.596666 9.201811 9.419626 8.632132 7.665280 9.345236 7.462436 9.178297 8.273428 4.328056 3.088500 3.022725 3.774526 2.581022 1.765782 1.770408 0.000000 3.696905 2.790360 4.794171 4.953798 6.938790 7.732238 2.930600 2.200882 2.798960 4.371039 2.907695 1.084175 4.162015 2.057625 6.174900 6.562976 6.954923 6.080270 7.719569 6.879368 8.368699 7.997882 5.927780 4.804492 6.404664 4.086923 5.882614 4.739884 3.114336 2.550175 4.676092 4.807777 5.075469 2.281035 3.252717 3.882166 0.000000 7.037260 8.663574 2.085238 2.452980 5.782636 3.130438 4.733264 4.847653 3.982109 4.400886 6.028940 6.175596 2.569075 7.037990 1.092675 2.155315 2.083619 3.389713 2.628042 4.533629 4.008316 4.789602 6.161252 6.015061 7.145271 6.899007 7.906347 7.799013 4.533106 4.657024 5.392393 3.727037 4.309057 6.491830 6.812442 6.046288 6.667730 0.000000 4.536474 6.263135 2.564596 3.894369 2.698133 4.007644 4.951713 3.913728 3.959225 5.288628 6.333920 4.606251 3.289422 4.861483 2.715529 2.155316 3.244079 1.082183 3.406343 2.154773 3.874536 3.405840 2.640370 2.842341 3.439237 3.743329 4.220304 4.350630 3.298821 4.572075 6.038609 4.569307 5.921398 6.455266 6.930917 6.944886 5.327735 3.728616 0.000000 8.538391 10.064464 3.997177 3.813367 5.248052 4.333843 6.865873 6.708704 5.803101 6.743943 8.127426 7.833688 4.341196 8.581739 2.721101 2.153689 3.491461 3.406863 1.084036 3.870111 2.158076 3.403055 6.114031 6.235212 7.220696 7.439605 8.284067 8.383680 6.372805 6.240624 7.746038 6.050111 6.675271 8.403762 8.988471 8.169620 8.265735 2.398372 4.299541 0.000000 9.475651 10.769036 5.752598 5.445458 4.501817 6.146447 8.605466 8.121502 7.318155 8.761803 9.837764 8.955900 5.999715 9.523331 4.670485 3.389219 5.405960 3.876333 2.151119 3.387917 1.083979 2.144299 5.712725 6.071059 6.834020 7.444690 8.078074 8.347281 7.793260 7.564373 9.761489 8.073147 8.839398 9.905487 10.727384 10.013128 9.330402 4.697715 4.958510 2.485577 0.000000 8.481668 9.584890 6.071794 6.104665 2.554539 6.794333 8.711473 7.831090 7.360940 9.135340 9.936104 8.319081 6.351527 8.597173 5.386827 3.865893 6.087045 3.396970 3.409017 2.143453 2.163337 1.083590 3.874408 4.501781 4.883588 5.877034 6.173094 6.595616 7.468360 7.544792 10.048077 8.455597 9.483834 9.841802 10.742254 10.357799 8.717715 5.855489 4.289292 4.309250 2.490407 0.000000 5.375650 5.664607 4.396163 4.330241 2.676735 6.804005 5.728093 4.602913 4.365976 6.695596 6.657107 4.590187 4.150833 4.895939 4.829108 3.981958 5.870772 2.993928 4.687630 2.828838 4.589489 3.755240 2.152150 1.083577 3.404789 2.161095 3.878131 3.408178 4.627262 4.276297 7.497922 6.381619 7.253644 6.294081 7.398149 7.296837 4.790502 5.493072 2.914890 5.610990 5.471331 4.175874 0.000000 5.438349 6.830052 6.386680 7.578707 2.573524 6.960559 8.150358 6.749660 7.281196 8.661037 9.346071 6.698562 7.007402 6.187896 6.487950 5.574652 6.628574 4.227641 6.343386 3.721792 5.997157 4.780812 2.141153 3.400351 1.083759 3.874841 2.167832 3.409975 6.132610 7.677205 9.160042 7.983279 9.489430 9.249248 9.733545 10.182594 7.392542 7.504323 3.879861 7.399142 6.868085 4.864054 4.285941 0.000000 4.233079 3.456059 5.449642 5.599445 4.569488 8.084829 5.484234 4.184328 4.518071 6.732974 6.035780 3.380667 5.080257 3.307312 6.379329 5.962685 7.259374 4.940532 6.928288 5.056245 7.012849 6.164757 3.383800 2.144852 3.875318 1.084025 3.396834 2.154258 4.464761 4.267383 7.271281 6.682678 7.472240 5.451339 6.535992 6.897428 3.384664 7.100013 4.363670 7.793865 7.934873 6.546758 2.483558 4.958825 0.000000 4.324921 5.151701 7.172573 8.386723 4.518462 8.238105 7.998587 6.488186 7.390506 8.709612 8.930250 5.948475 7.613357 5.036292 7.731640 7.143671 7.905740 5.788756 8.157387 5.617781 8.019476 6.849940 3.384227 3.878985 2.147203 3.397735 1.084370 2.153667 6.029109 7.687477 8.994735 8.246399 9.677604 8.711877 9.111162 9.917126 6.580546 8.769501 5.076932 9.183521 8.968910 7.014739 4.962481 2.495225 4.295727 0.000000 3.587312 3.031592 6.770342 7.564414 5.249101 8.732473 6.762319 5.293643 6.185068 7.805803 7.362746 4.316301 6.800599 3.416608 7.681983 7.295271 8.173968 6.062100 8.388647 6.115823 8.419026 7.380887 3.859990 3.401550 3.400269 2.153433 2.152258 1.083047 5.240990 6.218601 8.080869 7.641036 8.743340 6.921716 7.544724 8.378386 4.655228 8.594751 5.267338 9.341539 9.396492 7.668197 4.303294 4.307798 2.482713 2.482492 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:-2.9234,.6044,1.8164;-4.6875,1.198,-.4491;1.0994,-1.9415,.3042;1.5102,-2.4233,-1.8595;2.4087,2.9811,-.151;2.8022,-2.2321,3.1379;-1.7028,-3.1053,-.3747;-1.7067,-1.613,-.1093;-.7503,-2.1915,-1.1539;-1.1712,-4.012,.7183;-2.8212,-3.7336,-1.1842;-2.8015,-.7381,-.5572;.7136,-2.2037,-.9707;-3.3748,.2163,.1729;2.5217,-1.9163,.552;3.1624,-.6186,.0842;2.6597,-2.096,2.003;2.4502,.5746,.2014;4.4496,-.6364,-.449;3.0345,1.7554,-.2491;5.0299,.5611,-.8676;4.3261,1.7576,-.777;1.0194,3.063,-.1626;.2617,2.4484,-1.1589;.4229,3.8547,.8129;-1.1199,2.6303,-1.1649;-.9595,4.038,.7885;-1.7334,3.4268,-.1969;-1.2321,-1.3277,.8207;-1.0124,-2.0482,-2.195;-1.9976,-4.3207,1.366;-.4187,-3.5272,1.3394;-.7308,-4.9149,.2828;-3.1424,-3.1082,-2.0183;-3.6885,-3.9216,-.5432;-2.4897,-4.6929,-1.5931;-3.1856,-.8737,-1.5619;2.9984,-2.7675,.0598;1.4525,.5789,.6204;4.9876,-1.5725,-.546;6.0299,.5593,-1.2857;4.7566,2.6927,-1.1152;.7473,1.8389,-1.9117;1.0423,4.3178,1.5722;-1.7163,2.1526,-1.9339;-1.43,4.6543,1.5465;-2.8077,3.564,-.2074; 0.1840959 0.1348763 0.0929841 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= 1.03D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.78D-07 NBFU= 1275 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= 1423 1423 1423 1423 1423 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97657632190 -2051.05964961135 -0.083073289441 -2051.05933165111 0.000317960234 -2051.06018275436 -0.000851103249 -2051.06022669954 -0.000043945181 -2051.06023160285 -0.000004903307 -2051.06023262003 -0.000001017179 -2051.06023270318 -0.000000083152 -2051.06023271895 -0.000000015769 -2051.06023271974 -0.000000000791 -2051.06023271992 -0.000000000181 -2051.06023271988 0.000000000036 -2051.06023272 12 2.043608840453e+03 -1.063855760081e+04 3.633893064996e+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. PT56046.500S Wed Oct 9 18:04:29 2024 -101.57040 -101.57014 -19.19257 -19.17169 -19.13035 -14.33379 -10.32189 -10.29023 -10.28651 -10.24744 -10.23950 -10.23342 -10.21038 -10.20512 -10.20100 -10.20065 -10.20016 -10.18458 -10.18432 -10.18120 -10.18055 -10.17874 -10.17818 -10.17789 -10.17626 -10.17236 -10.16240 -10.16026 -9.48499 -9.48459 -7.24903 -7.24869 -7.24007 -7.23981 -7.23962 -7.23944 -1.13062 -1.08624 -1.04193 -0.93240 -0.92051 -0.89564 -0.87788 -0.85976 -0.84083 -0.81427 -0.77336 -0.76986 -0.75574 -0.75335 -0.73890 -0.72748 -0.69550 -0.67091 -0.64681 -0.62845 -0.61594 -0.59996 -0.59309 -0.58170 -0.56333 -0.55796 -0.54109 -0.51741 -0.50886 -0.50322 -0.49356 -0.48921 -0.48741 -0.48212 -0.47667 -0.46716 -0.45487 -0.44695 -0.44134 -0.44110 -0.42993 -0.42775 -0.41949 -0.41593 -0.41017 -0.40693 -0.40264 -0.39761 -0.39279 -0.38686 -0.38417 -0.38096 -0.37484 -0.37050 -0.36618 -0.36324 -0.35994 -0.35154 -0.35020 -0.34475 -0.33921 -0.33655 -0.33336 -0.33036 -0.32163 -0.30678 -0.29272 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0.64285 0.64417 0.65272 0.65501 0.65845 0.66240 0.66489 0.66664 0.66993 0.67316 0.67656 0.67991 0.68279 0.68460 0.68689 0.69009 0.69803 0.70206 0.70474 0.70630 0.70751 0.71336 0.71512 0.71942 0.72452 0.72751 0.73143 0.73469 0.73876 0.74144 0.74733 0.74838 0.75072 0.75365 0.75953 0.76109 0.76280 0.76574 0.77862 0.78193 0.78386 0.78536 0.79222 0.79416 0.79558 0.80019 0.80278 0.80884 0.81269 0.81621 0.82212 0.82342 0.82845 0.82970 0.83627 0.83933 0.84216 0.84570 0.84786 0.85622 0.85763 0.86678 0.87216 0.87804 0.87918 0.88208 0.88719 0.89334 0.89781 0.90135 0.90853 0.91406 0.91721 0.92187 0.92728 0.92747 0.93601 0.94188 0.94690 0.95451 0.95979 0.96808 0.97047 0.97316 0.97546 0.97888 0.98567 0.98813 0.99723 1.00234 1.00591 1.01308 1.01453 1.01823 1.02637 1.02978 1.03812 1.04412 1.05113 1.05244 1.06022 1.06254 1.06663 1.07202 1.08143 1.08441 1.08700 1.09019 1.09183 1.09761 1.10378 1.10619 1.11162 1.11405 1.12272 1.13032 1.13107 1.13381 1.14100 1.14218 1.14519 1.14788 1.15331 1.16224 1.16492 1.16705 1.17260 1.17525 1.17702 1.18017 1.18080 1.18658 1.18867 1.19218 1.19324 1.19814 1.20352 1.20976 1.21065 1.21530 1.21613 1.21976 1.22403 1.22639 1.23109 1.23395 1.23704 1.24068 1.24249 1.24756 1.25210 1.25548 1.25864 1.26271 1.26458 1.27240 1.27392 1.27942 1.28499 1.28996 1.29418 1.29652 1.29977 1.30175 1.30803 1.31224 1.31591 1.31765 1.32132 1.32361 1.32963 1.33144 1.33898 1.34114 1.34486 1.34693 1.35377 1.35549 1.35740 1.35947 1.36272 1.36607 1.37111 1.37532 1.37932 1.38271 1.38703 1.38921 1.39329 1.39529 1.39931 1.40093 1.40323 1.40669 1.40991 1.41441 1.41468 1.42103 1.42221 1.42878 1.43278 1.43450 1.43935 1.44239 1.44469 1.45189 1.45616 1.46013 1.46299 1.46823 1.47089 1.47355 1.48036 1.48441 1.48795 1.48924 1.49292 1.49766 1.50724 1.51330 1.51745 1.52166 1.52284 1.53231 1.53446 1.53885 1.54400 1.55386 1.55864 1.56237 1.56560 1.57676 1.57762 1.58361 1.58707 1.58853 1.59960 1.60428 1.61143 1.61237 1.61524 1.62244 1.62867 1.63147 1.64220 1.65120 1.65273 1.65712 1.66091 1.66502 1.67538 1.67734 1.68086 1.69264 1.70133 1.70325 1.70947 1.71301 1.72376 1.72882 1.73441 1.75027 1.75262 1.75519 1.76736 1.77116 1.77539 1.78286 1.79334 1.79618 1.80732 1.81273 1.82276 1.82827 1.83073 1.83223 1.84315 1.84738 1.85536 1.86308 1.86674 1.87215 1.87455 1.88436 1.89028 1.90028 1.90227 1.91434 1.92702 1.93560 1.94055 1.95334 1.95524 1.96648 1.97566 1.97801 1.98036 1.98435 1.99963 2.00384 2.00991 2.01831 2.03268 2.03718 2.04570 2.04963 2.05087 2.05479 2.06157 2.06753 2.07039 2.08098 2.08211 2.08720 2.09360 2.10010 2.10148 2.11008 2.11691 2.12196 2.12814 2.13298 2.13927 2.14409 2.15111 2.15552 2.16760 2.17751 2.17900 2.18966 2.19796 2.20600 2.20865 2.21655 2.22293 2.23159 2.24581 2.24853 2.26038 2.26643 2.28289 2.28898 2.29291 2.29861 2.30497 2.31596 2.33592 2.33820 2.34737 2.36208 2.36874 2.37556 2.38657 2.39094 2.40014 2.40620 2.41467 2.41978 2.42485 2.42818 2.43840 2.44009 2.44946 2.45081 2.45837 2.46819 2.47720 2.48126 2.48530 2.49510 2.49898 2.51250 2.51751 2.53283 2.54064 2.54753 2.54908 2.56221 2.58891 2.60123 2.61882 2.62140 2.64515 2.65076 2.65389 2.66865 2.67421 2.68964 2.70001 2.70722 2.73370 2.74152 2.75458 2.76926 2.77311 2.79105 2.79665 2.79778 2.80819 2.81133 2.82190 2.82400 2.82699 2.83165 2.83726 2.84433 2.84780 2.85043 2.86361 2.86996 2.87748 2.88066 2.89002 2.89406 2.89801 2.90055 2.90615 2.90725 2.91020 2.91834 2.92230 2.92714 2.92959 2.93333 2.94304 2.94830 2.95248 2.95909 2.96686 2.96800 2.97437 2.98149 2.99024 2.99331 3.00089 3.00509 3.00982 3.01374 3.01580 3.02468 3.02974 3.04051 3.04390 3.04533 3.05576 3.05999 3.06260 3.06869 3.07200 3.08747 3.08913 3.09519 3.10240 3.10448 3.12138 3.12389 3.13020 3.13446 3.14492 3.15123 3.16418 3.17093 3.17754 3.18491 3.18841 3.19795 3.20112 3.20604 3.21379 3.21807 3.22490 3.23282 3.24075 3.24466 3.24780 3.25286 3.25706 3.26719 3.26768 3.27331 3.27669 3.28398 3.28928 3.29943 3.30295 3.30820 3.31329 3.31839 3.32037 3.32400 3.33809 3.34056 3.35484 3.35949 3.36577 3.37311 3.37683 3.38303 3.39277 3.39991 3.40059 3.40924 3.41381 3.41949 3.42263 3.43050 3.43739 3.44111 3.44993 3.46093 3.46482 3.47487 3.48158 3.48985 3.50050 3.50783 3.51932 3.52571 3.53019 3.53732 3.54103 3.54435 3.55319 3.56223 3.57042 3.57344 3.58697 3.59214 3.59834 3.60554 3.61223 3.62171 3.63262 3.63697 3.64004 3.64302 3.64722 3.65684 3.66280 3.66814 3.67812 3.68146 3.68433 3.69182 3.69880 3.70115 3.71446 3.72149 3.72685 3.73737 3.74911 3.75022 3.76242 3.76661 3.77309 3.78350 3.78550 3.79741 3.80900 3.81515 3.81558 3.82256 3.83847 3.84431 3.84908 3.85264 3.86532 3.86829 3.88883 3.89568 3.90343 3.91993 3.93071 3.93923 3.95651 3.97655 3.98305 4.00191 4.00379 4.00987 4.01713 4.03624 4.05861 4.07023 4.07558 4.10885 4.12752 4.14000 4.16899 4.18600 4.18934 4.19081 4.19775 4.21218 4.21497 4.22704 4.22925 4.24413 4.24526 4.26355 4.27353 4.27934 4.28433 4.29784 4.30017 4.30508 4.31722 4.33446 4.33856 4.34055 4.34692 4.34894 4.35892 4.36320 4.36483 4.37024 4.37515 4.37882 4.38804 4.38971 4.40021 4.40230 4.40716 4.41472 4.41695 4.42277 4.43248 4.43862 4.45907 4.46126 4.46847 4.47115 4.47707 4.48812 4.49269 4.50405 4.50770 4.51955 4.52000 4.53103 4.53983 4.54505 4.55226 4.56109 4.56620 4.57191 4.57859 4.58441 4.59271 4.60105 4.60797 4.61867 4.62763 4.63220 4.64415 4.65543 4.67010 4.70139 4.70738 4.71441 4.73851 4.74574 4.75393 4.76476 4.77724 4.78501 4.79244 4.81631 4.82286 4.83590 4.85665 4.87067 4.88231 4.89423 4.91903 4.94034 4.96636 4.99022 4.99135 4.99595 5.02160 5.08720 5.10000 5.13002 5.15747 5.17638 5.18493 5.19445 5.20637 5.21964 5.23285 5.23741 5.25060 5.26343 5.27910 5.29470 5.30587 5.31649 5.32667 5.34241 5.35536 5.37911 5.40683 5.44049 5.45187 5.46898 5.47554 5.50025 5.52518 5.54067 5.56041 5.56911 5.57853 5.60413 5.63332 5.65284 5.65794 5.68220 5.70467 5.71576 5.74478 5.75662 5.78574 5.79112 5.79449 5.80281 5.81151 5.82827 5.85225 5.86775 5.87217 5.88465 5.90377 5.92674 5.94105 5.94741 5.94985 5.97704 5.98234 6.00436 6.01192 6.01454 6.02622 6.10463 6.14452 6.20763 6.22166 6.30140 6.34239 6.47339 6.53778 6.61339 6.65819 6.69167 6.76902 6.85976 6.92006 7.05144 7.06456 7.09868 7.10295 7.10763 7.11207 7.13491 7.14421 7.15982 7.17956 7.18793 7.19226 7.20712 7.22313 7.23450 7.24582 7.25315 7.25768 7.26404 7.28732 7.29777 7.30184 7.30962 7.31390 7.32542 7.33082 7.33794 7.35061 7.36014 7.36759 7.37288 7.37521 7.39984 7.42179 7.44124 7.44751 7.45439 7.46089 7.46516 7.46747 7.48105 7.48851 7.49940 7.50874 7.51670 7.53470 7.56305 7.57133 7.58648 7.60204 7.62914 7.63647 7.64289 7.65171 7.65902 7.69542 7.69822 7.70073 7.71075 7.72178 7.74712 7.77012 7.81128 7.83574 7.86997 7.87209 7.90480 7.91270 7.91481 7.94681 7.95485 7.95565 7.96282 7.97638 7.97928 7.98428 8.01260 8.02284 8.02635 8.05305 8.06081 8.10497 8.11116 8.12313 8.13073 8.16752 8.19950 8.22744 8.25693 8.27191 8.28519 8.29758 8.30817 8.32020 8.33982 8.37294 8.41411 8.46485 8.46832 8.49630 8.51057 8.59102 8.60322 8.61627 8.71160 8.72180 8.73751 8.86591 9.04108 9.38399 9.40107 10.06144 10.08069 10.19856 10.20229 10.89085 10.90106 11.18203 14.41826 14.45557 14.47225 14.48296 14.49265 14.50099 14.58427 14.62538 14.68829 14.81082 14.97219 15.08048 15.10826 15.11165 15.24365 23.97830 24.08217 24.09804 24.33684 24.45181 24.57927 24.61716 24.66402 24.75112 24.96985 24.97341 24.97946 24.99377 25.15590 25.25996 25.38547 25.39518 25.40708 25.41343 25.71904 25.80247 25.81127 26.19547 26.30712 26.62730 26.71015 27.86807 28.42167 37.01793 50.25110 50.29445 50.50927 216.08287 216.11663 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 -0.844477 -0.754953 -0.379384 -0.769321 -0.804379 -1.148409 0.264945 0.395667 -0.316668 -0.484335 -0.474094 0.257200 0.680700 0.461148 0.842608 1.068847 0.726568 -0.591473 -0.810193 0.466097 -0.052359 -0.520713 0.552344 -0.281161 -0.419806 0.248670 -0.132078 -0.266300 0.176171 0.150688 0.151538 0.181652 0.158905 0.163119 0.158015 0.153184 0.179625 0.182027 0.190689 0.159464 0.155743 0.159634 0.168236 0.160615 0.131718 0.154482 0.149802 -0.00000 -2.0450 -1.8605 -3.7688 4.6741 -171.6239 -172.9982 -195.8389 9.0616 -4.8359 8.8340 8.5298 7.1555 -15.6853 9.0616 -4.8359 8.8340 72.9681 -47.9254 -54.3290 -46.1139 -11.9042 -73.8276 -78.3841 56.3149 13.7566 3.2037 -7925.5740 -6040.1520 -1791.4494 14.9415 -240.7861 2.8173 189.1575 -159.4664 160.0537 -2303.4378 -1795.7467 -1375.2841 40.5407 -55.0750 158.4377 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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-zeta CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0602327 RMSD=5.452e-09 Dipole=-0.6172921,0.8834971,1.4900079 Quadrupole=1.0038869,9.20318,-10.2070669,-6.2042687,6.2403184,5.5970391 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8036834146 0.5863101278 -2.1329240776 0 -4.8286619667 0.5143255372 -0.0136227326 0 1.718914025 1.5127064023 -0.225265153 0 2.1057339071 1.708195447 1.9871201415 0 1.2443138751 -3.5771080081 -0.0761222911 0 3.6261301455 1.3518597592 -2.9364093992 0 -0.5653136119 3.5295036453 0.3930578744 0 -1.0550225475 2.1455146948 0.0156364762 0 -0.0399742377 2.3041921242 1.1493760568 0 0.322187825 4.2555617434 -0.599133102 0 -1.4617237392 4.4593711434 1.1883941993 0 -2.4117404414 1.6769059192 0.3385827534 0 1.3506912406 1.8229976206 1.0440417644 0 -3.2182976597 1.0175160356 -0.4904864909 0 3.0628035574 1.014189393 -0.3998655497 0 3.1888649052 -0.4475667091 0.0011099313 0 3.3615905958 1.21262411 -1.823991689 0 2.1252837576 -1.3158449461 -0.2428167577 0 4.362206935 -0.9009998121 0.6003436936 0 2.2393145391 -2.647694376 0.14687231 0 4.4692366623 -2.2453809117 0.9568211881 0 3.4104091545 -3.1211431232 0.7395228745 0 -0.087211272 -3.1778128809 -0.1429874484 0 -0.6640017323 -2.3945254395 0.8560796929 0 -0.8421269456 -3.6635500818 -1.2053632872 0 -2.0217589674 -2.0912696218 0.7764905248 0 -2.2024495822 -3.3623309118 -1.266756198 0 -2.7947381382 -2.5760650972 -0.2796018529 0 -0.637093304 1.7646812902 -0.9072322104 0 -0.4121671845 2.2042594595 2.1616585065 0 -0.2997505819 4.8631500021 -1.2637371702 0 0.910045988 3.5758385923 -1.2151136289 0 1.0087064348 4.9279736151 -0.0742475703 0 -2.0372974046 3.9386487271 1.9550295226 0 -2.1634874754 4.9673983275 0.5192285991 0 -0.8562491883 5.2233332174 1.6854053325 0 -2.8011086878 1.8823824725 1.3293432535 0 3.7615642457 1.6226092574 0.1793559527 0 1.2194161763 -0.9551726157 -0.7123276324 0 5.1768068843 -0.2129711253 0.7957346656 0 5.3764924323 -2.6091666222 1.4253918067 0 3.4719498005 -4.1638128476 1.028000518 0 -0.0582423145 -2.0297316529 1.6771274635 0 -0.3614000488 -4.2698638772 -1.9641901235 0 -2.4766290323 -1.479636518 1.5472744547 0 -2.7959850835 -3.7384162305 -2.0926704594 0 -3.8495261452 -2.3366921286 -0.3354031792