Gaussian 16 GINC-CIBELES19 APULGAR Optimization Cypermethrin-zeta CONF16 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:-3.1364,.9762,-1.9167;-4.8025,.5513,.3997;1.7081,1.4438,-.3374;2.2876,1.7579,1.7937;1.1553,-3.5249,.5985;3.1995,.8122,-3.2012;-.5471,3.4671,.4559;-1.0342,2.0834,.1248;.0673,2.2643,1.1453;.2141,4.2209,-.6058;-1.3935,4.3628,1.3266;-2.3444,1.5985,.5827;1.4547,1.8123,.9264;-3.2911,1.1107,-.2086;2.9868,.8882,-.5981;3.1369,-.5069,-.0304;3.0919,.8541,-2.0587;2.0367,-1.3577,-.0132;4.3682,-.9209,.4492;2.1782,-2.6339,.5137;4.4977,-2.2092,.9534;3.4125,-3.0654,.9936;-.0969,-3.1429,.1746;-.9899,-2.614,1.0944;-.4533,-3.3187,-1.1541;-2.2649,-2.2605,.6742;-1.7298,-2.9582,-1.5634;-2.6367,-2.4293,-.6534;-.7216,1.7169,-.846;-.2181,2.1554,2.1862;.7411,3.5735,-1.3039;.9431,4.8967,-.1542;-.4794,4.8286,-1.1899;-.7788,5.1487,1.7692;-1.8789,3.8291,2.143;-2.1721,4.8456,.733;-2.5629,1.6397,1.6435;3.7879,1.5349,-.2245;1.0824,-1.0214,-.3984;5.2167,-.2484,.4373;5.4539,-2.546,1.3317;3.5124,-4.0644,1.3994;-.6922,-2.4849,2.1281;.2585,-3.7311,-1.8593;-2.9676,-1.8524,1.3899;-2.0146,-3.0917,-2.5994;-3.6311,-2.1533,-.9786; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499501/Gau-3997414.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499501/" 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 CONF16 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 1.7204 1.7227 1.3406 1.4184 1.2037 1.3591 1.3762 1.1483 1.5039 1.5164 1.5083 1.5089 1.5124 1.4702 1.0837 1.4754 1.0848 1.0882 1.0918 1.0915 1.0915 1.0895 1.0916 1.3267 1.0838 1.5137 1.4647 1.0952 1.3908 1.3847 1.3879 1.0827 1.3895 1.0828 1.3929 1.3829 1.0821 1.0828 1.3868 1.3868 1.3883 1.0834 1.3881 1.0836 1.389 1.0828 1.3894 1.0827 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 116.8319 118.9202 117.9262 119.4418 120.7965 115.8383 113.115 121.5709 114.5183 118.5774 115.7721 115.1202 123.8134 114.1556 123.2362 116.3481 111.0387 113.4929 110.8022 109.5315 108.0707 107.1977 107.5142 110.2062 113.052 110.4165 107.4437 107.6875 107.8376 124.8455 118.1591 116.9954 122.4117 113.6923 123.8898 113.8332 123.8333 122.3335 112.4235 104.8946 111.4327 110.2067 110.1083 107.5468 119.3416 119.5757 121.0788 119.1143 120.1904 120.693 119.059 120.4904 120.4495 123.3547 116.2494 120.3958 120.7636 119.8548 119.3768 119.5744 119.7811 120.6435 119.1733 119.5892 121.2233 119.1903 120.0909 120.7182 119.0705 120.2 120.7295 120.278 119.4649 120.2571 120.3995 119.4754 120.1251 119.8376 120.149 120.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 181.2812 estimate D2E/DX2|estimate D2E/DX2 179.2632 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 4.4454 -174.6773 72.0947 -168.1426 -52.0672 -1.6937 178.2118 -93.0123 88.3404 -141.4392 4.4476 2.5973 148.4841 5.1718 145.8805 -137.6173 3.0914 -27.5459 -149.3451 92.2075 42.5235 -79.2757 162.2769 -173.7616 64.4392 -54.0081 159.2796 39.0299 -81.875 90.5447 -29.7049 -150.6099 -55.0655 -175.3152 63.7799 135.178 -8.2889 -7.9332 -151.4001 125.0515 -54.8636 -163.9891 16.0958 -20.6461 159.4389 -61.974 118.9182 11.1333 -167.9745 156.2752 -22.8326 -0.3978 179.6424 179.5182 -0.4416 34.6709 -146.0419 -81.9563 97.3309 159.563 -21.1499 -179.7255 -0.2833 0.9984 -179.5595 -179.242 1.1316 0.0324 -179.5939 178.6041 -1.2976 -0.8351 179.2632 -0.7812 -179.9826 178.8453 -0.3561 -179.3381 0.3044 0.5703 -179.7872 0.4834 -179.1559 179.6886 0.0493 -178.3572 1.355 0.2673 179.9794 178.525 -1.5418 -0.0938 179.8393 -0.3212 179.6477 179.9685 -0.0626 -0.0269 179.9381 -179.9597 0.0053 0.2049 179.9873 -179.7638 0.0186 -0.0288 -179.8115 -179.9935 0.2237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2927.6691549991 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= 1.11D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 9.66D-07 NBFU= 743 Berny optimization. local minimum Step number 37 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00140 0.00267 0.00319 0.00629 0.00903 0.01644 0.01868 0.01965 0.01982 0.02124 0.02206 0.02212 0.02221 0.02232 0.02237 0.02242 0.02245 0.02253 0.02257 0.02264 0.02267 0.02276 0.02283 0.02314 0.02363 0.02439 0.02498 0.02908 0.03089 0.03635 0.03921 0.04289 0.04602 0.05145 0.05564 0.05580 0.05908 0.05948 0.06824 0.07328 0.07616 0.07879 0.09240 0.10114 0.10399 0.10959 0.12628 0.13840 0.15677 0.15897 0.15947 0.15973 0.15987 0.15999 0.16000 0.16003 0.16012 0.16018 0.16028 0.16042 0.16065 0.16083 0.16119 0.16251 0.17387 0.17999 0.19179 0.20477 0.22013 0.22032 0.22168 0.22801 0.23428 0.23517 0.23589 0.24375 0.24470 0.24866 0.25056 0.25328 0.25543 0.25602 0.27050 0.28203 0.29876 0.30386 0.31533 0.31798 0.32405 0.33407 0.34279 0.34490 0.34622 0.34631 0.34643 0.34683 0.35052 0.35293 0.35363 0.35456 0.35537 0.35562 0.35583 0.35624 0.35654 0.35675 0.35711 0.35718 0.35732 0.35768 0.35836 0.36516 0.38256 0.39746 0.41740 0.42926 0.43308 0.43723 0.45725 0.47180 0.47510 0.47691 0.47836 0.47883 0.48102 0.48555 0.50098 0.51493 0.54921 0.57717 0.62906 1.01768 1.35325 2.32017 -2.78330845e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30318 3.31313 2.56546 2.72881 2.29323 2.60724 2.62997 2.17675 2.86447 2.89647 2.86545 2.86640 2.89128 2.78023 2.04526 2.78800 2.04688 2.05888 2.06918 2.06809 2.06773 2.06161 2.06867 2.51604 2.04880 2.87418 2.77527 2.06485 2.63524 2.63303 2.63118 2.04503 2.63610 2.04853 2.63674 2.62887 2.04842 2.04769 2.63505 2.62833 2.63331 2.04766 2.63547 2.04800 2.63742 2.04852 2.63444 2.04917 2.04666 2.03122 2.09964 2.05249 2.09371 2.10034 2.01954 1.97733 2.13430 1.99190 2.07407 1.99550 2.01658 2.15161 2.00103 2.13958 2.04314 1.93960 1.96820 1.92553 1.90773 1.89215 1.88562 1.88230 1.91681 1.96889 1.92077 1.88176 1.88427 1.88899 2.18919 2.06164 2.03234 2.13672 1.97905 2.16741 1.98518 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0.00009 -0.00003 -0.00009 0.00004 -0.00002 -0.00002 0.00003 -0.00009 -0.00004 -0.00011 0.00003 -0.00005 0.00009 0.00007 0.00005 0.00002 -0.00000 0.00008 0.00010 -0.00006 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 -0.00000 0.00003 -0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00004 0.00006 -0.00002 0.00008 -0.00014 0.00006 0.00000 0.00005 -0.00002 -0.00007 0.00004 0.00000 -0.00009 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 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-0.00033 -0.00042 -0.00030 -0.00039 -0.00029 -0.00038 -0.00006 -0.00007 0.00003 0.00002 0.00001 0.00002 -0.00008 -0.00007 -0.00005 0.00004 -0.00003 0.00005 0.00007 0.00005 0.00005 0.00003 0.00002 0.00004 -0.00006 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00004 0.00003 -0.00001 0.00003 0.00008 0.00001 0.00007 -0.00003 -0.00009 0.00000 -0.00005 3.30319 3.31314 2.56545 2.72877 2.29323 2.60722 2.62995 2.17675 2.86449 2.89644 2.86546 2.86638 2.89127 2.78023 2.04525 2.78799 2.04688 2.05888 2.06918 2.06808 2.06773 2.06160 2.06866 2.51604 2.04880 2.87421 2.77525 2.06485 2.63523 2.63303 2.63118 2.04503 2.63609 2.04853 2.63674 2.62887 2.04842 2.04769 2.63505 2.62833 2.63331 2.04766 2.63545 2.04801 2.63740 2.04851 2.63444 2.04916 2.04666 2.03125 2.09969 2.05248 2.09379 2.10021 2.01960 1.97734 2.13435 1.99188 2.07400 1.99554 2.01658 2.15151 2.00105 2.13961 2.04315 1.93960 1.96819 1.92554 1.90773 1.89214 1.88563 1.88230 1.91680 1.96890 1.92076 1.88176 1.88427 1.88900 2.18919 2.06165 2.03233 2.13678 1.97900 2.16741 1.98519 2.16953 2.12841 1.95741 1.83375 1.91645 1.94838 1.92028 1.88461 2.08184 2.08967 2.11166 2.07620 2.10227 2.10458 2.08076 2.09876 2.10361 2.14134 2.03235 2.10852 2.10410 2.09222 2.08666 2.08468 2.07972 2.11875 2.12065 2.04399 2.11639 2.07643 2.09531 2.11144 2.08016 2.08225 2.12077 2.10282 2.08406 2.09628 2.10024 2.08576 2.09716 2.09026 2.09626 2.09664 3.16683 3.12487 0.01569 -3.12506 1.36198 -2.80144 -0.77871 -0.49763 2.69119 -0.89594 2.31524 -2.47407 0.09746 0.05195 2.62348 0.08040 2.53883 -2.40169 0.05673 -0.50492 -2.62344 1.59278 0.71581 -1.40270 2.81351 -3.07056 1.09410 -0.97287 2.77145 0.67189 -1.43968 1.56697 -0.53258 -2.64416 -0.96107 -3.06063 1.11098 2.35479 -0.15529 -0.12540 -2.63548 2.37070 -0.76629 -2.66595 0.48024 -0.19344 2.95275 -1.01761 2.12484 0.24364 -2.89709 2.78647 -0.35426 -0.00072 -3.13085 3.13635 0.00621 0.61870 -2.52692 -1.43389 1.70367 2.75722 -0.38840 -3.12331 0.00018 0.02237 -3.13733 -3.13526 0.01756 0.00223 -3.12813 -3.12265 -0.03030 0.03707 3.12943 -0.01946 -3.13953 3.11087 -0.00920 3.10884 -0.04104 0.01353 -3.13635 0.01171 -3.12141 3.13185 -0.00127 -3.07555 0.06807 -0.00642 3.13720 3.06890 -0.06890 -0.00328 -3.14108 0.01169 -3.13741 -3.13194 0.00214 0.00783 -3.14148 -3.13764 -0.00376 -0.00727 3.14149 -3.14130 0.00746 -0.00263 3.13180 -3.13646 -0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001652 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.389976e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.748 1.7532 1.3576 1.444 1.2135 1.3797 1.3917 1.1519 1.5158 1.5327 1.5163 1.5168 1.53 1.4712 1.0823 1.4753 1.0832 1.0895 1.095 1.0944 1.0942 1.091 1.0947 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 47 116.3802 120.3005 117.5991 119.9606 120.3409 115.7112 113.2929 122.2866 114.1274 118.8352 114.3336 115.5413 123.278 114.6508 122.5891 117.0633 111.1307 112.7695 110.3245 109.3047 108.4122 108.038 107.8478 109.825 112.8091 110.0523 107.8172 107.9607 108.2313 125.4314 118.1236 116.4446 122.425 113.3914 124.1836 113.7427 124.305 121.9496 112.1505 105.0667 109.8038 111.636 110.0228 107.98 119.2806 119.7298 120.9891 118.9575 120.4516 120.5828 119.219 120.25 120.5278 122.6881 116.4462 120.8094 120.5558 119.8755 119.5573 119.4434 119.1592 121.3956 121.5034 117.113 121.2605 118.9707 120.0528 120.9763 119.1842 119.3047 121.5107 120.4825 119.408 120.1081 120.3349 119.5056 120.158 119.7633 120.1068 120.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 181.4448 -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 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-80.3982 161.1737 -175.9538 62.6631 -55.7649 158.7975 38.5018 -82.4822 89.7886 -30.5072 -151.4912 -55.0668 -175.3626 63.6534 134.9171 -8.8945 -7.189 -151.0006 135.8074 -43.9285 -152.7698 27.4942 -11.1043 169.1598 -58.2905 121.7614 13.9739 -165.9743 159.6622 -20.286 -0.032 -179.3887 179.7079 0.3512 35.4682 -144.7576 -82.1386 97.6356 157.9941 -22.2318 -178.9489 0.0145 1.2799 -179.7568 -179.6377 1.005 0.1325 -179.2248 -178.9121 -1.7382 2.1259 179.2998 -1.1186 -179.8845 178.2368 -0.529 178.122 -2.3536 0.7784 -179.6973 0.6703 -178.843 179.4401 -0.0733 -176.2149 3.8997 -0.3652 179.7494 175.8342 -3.9468 -0.1906 -179.9716 0.6696 -179.7618 -179.4461 0.1225 0.4488 -179.9911 -179.7752 -0.2151 -0.4184 179.989 -179.984 0.4234 -0.1486 179.444 -179.7058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0584974342 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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5.043155 8.546148 3.779378 2.391101 4.520234 2.777703 1.389509 2.398727 0.000000 8.227577 8.995552 5.000953 5.016947 2.337096 5.716445 7.657747 6.858439 6.294364 8.116591 8.853673 7.420452 5.256457 7.988949 4.283221 2.769571 4.978130 2.413052 2.410151 1.392889 1.382887 0.000000 5.529821 5.986673 4.955600 5.685532 1.376174 6.156727 6.631276 5.309897 5.496083 7.411595 7.703521 5.262943 5.246653 5.333167 5.133869 4.177086 5.579584 2.788354 4.995024 2.355882 4.752783 3.604580 0.000000 5.154045 5.003789 5.078857 5.508542 2.382794 6.909577 6.130531 4.796617 4.991776 7.145388 6.992341 4.454397 5.059318 4.568028 5.562766 4.768132 6.215327 3.459133 5.656132 3.220881 5.504270 4.426604 1.386813 0.000000 5.121244 6.025514 5.293401 6.478713 2.387818 5.882065 6.974817 5.581721 6.060354 7.588957 8.126728 5.547219 5.856329 5.344802 5.462793 4.696642 5.549688 3.368633 5.618461 3.189836 5.494069 4.429576 1.386771 2.416661 0.000000 4.236554 3.797437 5.525385 6.174617 3.647322 7.370241 5.983610 4.548139 5.112203 7.056377 6.712142 3.860845 5.521507 3.632789 6.254132 5.722855 6.772338 4.448828 6.770791 4.461656 6.768578 5.743111 2.393453 1.388299 2.782898 0.000000 4.193250 5.060852 5.718346 7.046315 3.649448 6.418456 6.838191 5.362034 6.151477 7.499035 7.877978 5.074154 6.252823 4.563944 6.162234 5.660664 6.166619 4.376218 6.736931 4.437470 6.758409 5.743897 2.391766 2.780246 1.388089 2.404172 0.000000 3.666492 3.831903 5.829080 6.911558 4.140940 7.145674 6.353313 4.851589 5.707598 7.235664 7.183224 4.223312 6.101384 3.627369 6.529436 6.117051 6.750734 4.837313 7.249831 4.958539 7.316424 6.301623 2.765010 2.408549 2.410206 1.388971 1.389403 0.000000 2.743404 4.423155 2.497354 4.003120 5.752035 4.662689 2.188290 1.083699 2.210679 2.683925 3.488905 2.165341 2.808307 2.715838 3.807993 4.527521 4.093625 4.213656 5.877197 5.402461 6.774428 6.583726 5.004918 4.753274 5.052147 4.529023 4.836068 4.571161 0.000000 5.171167 5.175136 3.253480 2.567198 6.055859 6.519795 2.196040 2.218251 1.084819 3.499784 2.644468 2.720789 2.122023 4.033544 4.430519 4.822539 5.537872 4.718398 5.789171 5.610406 6.542779 6.469975 5.668652 4.953277 6.417077 5.096640 6.518717 5.910388 3.104820 0.000000 4.707093 6.539749 2.530822 3.909397 7.360623 4.155516 2.183483 2.722748 2.857706 1.088179 3.478348 4.120757 2.930016 4.850106 3.571062 4.900171 3.673043 5.259407 6.035640 6.625776 7.255844 7.516034 6.928112 6.858120 6.996596 6.854542 6.988302 6.918594 2.407576 3.887382 0.000000 5.926109 7.225084 3.541403 3.931230 8.457871 5.572986 2.153287 3.449970 3.063556 1.091811 2.817365 4.714780 3.307977 5.680191 4.521282 5.833286 4.958519 6.350845 6.777896 7.660385 8.022217 8.414944 8.113272 7.855331 8.393026 7.886879 8.416034 8.169121 3.655275 3.786900 1.764440 0.000000 4.735922 6.285871 4.119357 5.097818 8.697841 5.806121 2.137068 3.093955 3.511093 1.091494 2.717587 4.129690 4.161389 4.763528 5.281279 6.549040 5.413473 6.781283 7.696923 8.102713 8.882341 9.068113 8.096499 7.802010 8.147466 7.544415 7.895429 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0.1840606 0.1349112 0.0929919 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 7.86064426e-01 6.76075405e-01 -1.28281944e+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 0.001471295 -0.000972320 -0.014643073 -0.012852273 -0.004659752 0.005938228 -0.010190446 0.003249414 -0.008775880 0.011826077 -0.000142023 0.012634798 0.002015086 -0.011821342 0.004320342 0.000881345 -0.000522793 -0.008508950 -0.000357513 0.007217385 -0.001281681 -0.005153271 -0.005580942 -0.005423041 0.004242938 -0.003705285 0.006755412 0.002363734 0.001436796 -0.003650767 -0.002165783 0.002587596 0.003227692 0.002807552 0.000255385 0.003896580 -0.011871016 0.003532446 0.000834803 0.005345543 0.002134836 0.004209053 0.010874658 -0.002341760 -0.004417922 0.000608409 0.000129557 0.000625730 0.000318942 0.001535010 0.003539465 -0.004848437 0.001983553 -0.002134390 0.004339100 0.002615400 -0.000038077 0.006658183 0.004067418 0.000161224 0.004327717 -0.001620021 0.001702552 0.001607231 -0.004291990 0.001826053 -0.008049701 0.002860530 -0.002689490 0.000690312 0.000179667 0.004834149 0.002389399 -0.002345103 -0.003413981 -0.003448092 0.001990583 0.002733752 -0.001966280 -0.000417407 -0.004364890 -0.004249830 0.000989215 -0.001255105 0.001214675 0.000161549 0.001043828 0.001465721 -0.000263788 -0.000432864 0.001028089 -0.002443665 0.000125871 0.001312757 0.001190441 0.001464567 -0.001743813 0.001163039 -0.000696024 0.001512959 0.001370187 0.000519665 -0.000663220 -0.000946608 0.000779902 -0.001340122 0.000733006 -0.001623321 -0.000285214 0.000271369 0.000013547 -0.001814073 0.000280127 0.001045613 0.000520376 0.000007802 0.000669183 0.000480606 0.000788980 0.000027422 0.001329450 -0.000354938 0.000580399 -0.001403861 -0.000847437 0.000013357 0.001568165 -0.000213411 0.000011938 0.001281201 -0.000035071 0.000841916 -0.000674315 0.000474714 0.000355580 -0.000439767 -0.000142948 -0.001127145 -0.000964494 0.000462598 -0.000256022 0.014643073 0.003975935 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97122520756 -2050.97123422563 -0.000009018070 -2050.97123400128 0.000000224345 -2050.97123441847 -0.000000417192 -2050.97123442295 -0.000000004472 -2050.97123442505 -0.000000002104 -2050.97123442573 -0.000000000678 -2050.97123442600 -0.000000000269 -2050.97123442557 0.000000000422 -2050.97123442571 -0.000000000133 -2050.97123443 10 2.043989295041e+03 -1.063851383787e+04 3.633513142816e+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) PT323830.300S Mon Oct 7 22:46:01 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 0.089430 0.221007 0.135976 -0.239358 -0.061288 -0.324555 0.493509 0.394576 -0.251560 -0.542187 -0.485849 -1.484168 -0.450085 0.310386 0.557928 0.814444 -0.503245 0.059581 -0.544234 -0.541220 -0.086610 -0.150096 0.016277 -0.281091 -0.285858 0.275441 -0.233170 -0.204630 0.204991 0.202263 0.158274 0.164623 0.163092 0.166768 0.149027 0.165139 0.193484 0.240207 0.206287 0.151513 0.164729 0.159833 0.161824 0.161073 0.162006 0.163061 0.162457 -0.00000 -101.57254 -101.57228 -19.19361 -19.17226 -19.13224 -14.33602 -10.32543 -10.29269 -10.28886 -10.24959 -10.24152 -10.23520 -10.21151 -10.20693 -10.20269 -10.20237 -10.20191 -10.18620 -10.18616 -10.18300 -10.18237 -10.18031 -10.17959 -10.17956 -10.17791 -10.17391 -10.16364 -10.16139 -9.48715 -9.48678 -7.25195 -7.25163 -7.24179 -7.24156 -7.24139 -7.24122 -1.13474 -1.08945 -1.04593 -0.93631 -0.92447 -0.89781 -0.88022 -0.86178 -0.84389 -0.81681 -0.77544 -0.77201 -0.75755 -0.75510 -0.74041 -0.72928 -0.69617 -0.67278 -0.64893 -0.63034 -0.61752 -0.60195 -0.59474 -0.58351 -0.56491 -0.55976 -0.54289 -0.51886 -0.51047 -0.50494 -0.49500 -0.49079 -0.48904 -0.48392 -0.47818 -0.46886 -0.45637 -0.44810 -0.44268 -0.44215 -0.43134 -0.42921 -0.42032 -0.41675 -0.41096 -0.40777 -0.40363 -0.39864 -0.39392 -0.38747 -0.38540 -0.38168 -0.37615 -0.37136 -0.36724 -0.36426 -0.36114 -0.35255 -0.35127 -0.34573 -0.33997 -0.33728 -0.33407 -0.33139 -0.32266 -0.30772 -0.29328 -0.27183 -0.26416 -0.26203 -0.24635 -0.23386 -0.04288 -0.03411 -0.02781 -0.02035 -0.01870 -0.01355 -0.00715 -0.00168 0.00257 0.00811 0.01385 0.01701 0.01717 0.01985 0.02812 0.02881 0.03262 0.03470 0.04051 0.04483 0.04702 0.04823 0.05300 0.05536 0.05995 0.06386 0.06694 0.06824 0.07014 0.07457 0.07984 0.08364 0.08588 0.08880 0.09017 0.09429 0.09689 0.09980 0.10290 0.10658 0.10724 0.11018 0.11230 0.11545 0.11998 0.12034 0.12243 0.12665 0.12836 0.13007 0.13336 0.13396 0.13737 0.14218 0.14508 0.14646 0.14963 0.15208 0.15417 0.15455 0.15573 0.15735 0.16280 0.16525 0.16701 0.16938 0.17027 0.17247 0.17886 0.17938 0.18139 0.18414 0.18636 0.19226 0.19330 0.19560 0.19843 0.19953 0.20266 0.20337 0.20754 0.20891 0.21132 0.21281 0.21682 0.21855 0.22101 0.22245 0.22377 0.22607 0.22691 0.22827 0.23070 0.23467 0.23575 0.23644 0.23996 0.24027 0.24327 0.24524 0.24657 0.24883 0.25004 0.25456 0.25760 0.25775 0.26252 0.26413 0.26793 0.26876 0.26938 0.27182 0.27338 0.27415 0.27526 0.27660 0.28109 0.28505 0.28825 0.29049 0.29192 0.29531 0.29931 0.30018 0.30526 0.30848 0.30968 0.31175 0.31590 0.31844 0.32401 0.32700 0.32841 0.33362 0.33404 0.33685 0.33907 0.34331 0.34906 0.34955 0.35479 0.35770 0.36103 0.36202 0.36270 0.37000 0.37240 0.37584 0.37906 0.38119 0.38560 0.39096 0.39525 0.40116 0.40733 0.41125 0.41322 0.42138 0.43014 0.44144 0.44433 0.45218 0.45983 0.46318 0.46851 0.47302 0.48467 0.48980 0.49411 0.49530 0.49948 0.50979 0.51554 0.51919 0.52653 0.53259 0.53361 0.54057 0.54508 0.55250 0.56284 0.56322 0.56814 0.57033 0.57485 0.57845 0.58317 0.58794 0.59352 0.59952 0.60157 0.60537 0.61052 0.61616 0.61989 0.62173 0.63250 0.63684 0.64253 0.64368 0.65120 0.65550 0.66002 0.66390 0.66454 0.66752 0.67100 0.67526 0.67988 0.68417 0.69043 0.69157 0.69251 0.70111 0.70323 0.70600 0.71041 0.71187 0.71597 0.72119 0.72471 0.72517 0.72595 0.73300 0.73943 0.74399 0.74852 0.75195 0.75744 0.76006 0.76259 0.76781 0.77042 0.77473 0.77873 0.77913 0.78877 0.79334 0.79860 0.80423 0.80997 0.81345 0.81516 0.82104 0.82500 0.83094 0.83641 0.83803 0.84452 0.84653 0.85282 0.85601 0.85909 0.86645 0.87319 0.87967 0.88858 0.89359 0.89664 0.90168 0.91252 0.91343 0.91828 0.92475 0.92801 0.93623 0.94245 0.94452 0.94985 0.95982 0.96039 0.96372 0.97433 0.98077 0.98747 0.99120 0.99347 0.99861 1.00771 1.01419 1.01570 1.02504 1.03334 1.03826 1.04463 1.04824 1.05036 1.05880 1.06507 1.06723 1.07819 1.08400 1.09472 1.09919 1.10435 1.10633 1.11167 1.12663 1.13077 1.13874 1.14412 1.15176 1.15847 1.17912 1.18630 1.19384 1.20490 1.20822 1.22283 1.23081 1.25081 1.25242 1.26944 1.28941 1.29920 1.30930 1.31831 1.32748 1.33216 1.34153 1.34778 1.36216 1.36366 1.37080 1.37545 1.39568 1.39858 1.41449 1.42940 1.43709 1.45486 1.46035 1.46730 1.47655 1.48599 1.49169 1.50413 1.50881 1.51345 1.51623 1.52054 1.52529 1.53091 1.53585 1.55061 1.55931 1.56566 1.57161 1.57263 1.57932 1.58414 1.59082 1.59663 1.60513 1.61408 1.62182 1.62518 1.62856 1.63752 1.65133 1.65869 1.66344 1.66481 1.67374 1.67928 1.68130 1.69354 1.69506 1.69782 1.71298 1.72053 1.72187 1.73279 1.73697 1.73826 1.75183 1.75632 1.76212 1.76557 1.77370 1.78573 1.79918 1.80566 1.81465 1.81538 1.82295 1.82496 1.84103 1.85349 1.85720 1.85871 1.86733 1.87991 1.88935 1.90503 1.91722 1.91914 1.92275 1.93082 1.94002 1.94538 1.94638 1.95745 1.96137 1.97529 1.97686 1.98506 1.99127 2.00013 2.00440 2.00904 2.01570 2.02672 2.02974 2.03615 2.04647 2.04963 2.05037 2.05927 2.06856 2.08198 2.08762 2.09762 2.09910 2.10017 2.11106 2.11480 2.12468 2.13728 2.16306 2.18532 2.20063 2.21544 2.21904 2.23481 2.24130 2.25397 2.26047 2.27495 2.28698 2.30911 2.31579 2.33306 2.34033 2.34559 2.34984 2.35698 2.37075 2.39130 2.40043 2.41201 2.41553 2.42017 2.44032 2.45200 2.45847 2.47784 2.48175 2.49056 2.50354 2.51079 2.51481 2.52853 2.53227 2.54958 2.56481 2.57536 2.59871 2.61628 2.62100 2.62921 2.63167 2.64646 2.65300 2.66116 2.66549 2.67175 2.68486 2.69507 2.71428 2.72004 2.72252 2.72714 2.73573 2.74225 2.75125 2.75946 2.76306 2.76815 2.77502 2.78645 2.78871 2.79367 2.79849 2.80648 2.80924 2.81486 2.82465 2.82861 2.83141 2.84336 2.85370 2.86168 2.86847 2.87408 2.88321 2.89330 2.90203 2.90669 2.91853 2.92213 2.92901 2.94509 2.94530 2.95486 2.97088 2.98314 2.99730 3.00257 3.00615 3.02138 3.03960 3.05048 3.06626 3.08134 3.09930 3.10571 3.11004 3.11748 3.12279 3.14788 3.15434 3.16271 3.17315 3.18048 3.18816 3.19143 3.21894 3.22908 3.25404 3.27002 3.27944 3.30993 3.34732 3.36123 3.36875 3.38387 3.39703 3.40472 3.41223 3.45609 3.46871 3.53147 3.54659 3.55647 3.57967 3.59449 3.62194 3.65445 3.65941 3.68911 3.70470 3.71827 3.72569 3.78929 3.80791 3.83095 3.84014 3.85722 3.90190 3.96684 3.97310 3.99699 4.01553 4.02709 4.04199 4.08370 4.10525 4.14761 4.15588 4.16649 4.18120 4.18460 4.23216 4.25232 4.31513 4.33376 4.53778 4.56158 4.63145 4.84350 4.85469 5.12537 5.14721 5.14901 5.24919 5.42406 5.43631 5.65841 5.88414 5.89762 9.79400 9.82142 23.53100 23.60259 23.62718 23.77365 23.79733 23.87175 23.89103 23.94757 23.96108 23.96543 23.96999 23.98366 23.99457 24.01331 24.07179 24.07839 24.09013 24.10064 24.18190 24.18822 24.19673 24.35736 25.93808 25.98368 26.08175 26.14438 26.63339 26.69803 35.87952 49.92719 49.98242 50.02362 215.79167 215.82346 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 0.156828 0.142677 0.137972 -0.242591 0.004892 -0.318095 0.491509 0.472340 -0.226272 -0.522932 -0.486283 -1.785978 -0.439612 0.507379 0.545742 1.159178 -0.501264 0.874277 -0.426428 -1.438261 -0.300870 -0.340239 -0.570242 -0.006658 -0.149599 0.308834 -0.139160 -0.230312 0.199460 0.201323 0.158190 0.164421 0.164507 0.169490 0.149801 0.169426 0.196731 0.242532 0.199107 0.155366 0.169034 0.165013 0.167353 0.160616 0.156556 0.163495 0.170747 -0.00000 8.05808873e-01 7.93903191e-01 -1.50428682e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0482 2.0179 -3.8235 4.7839 -171.6939 -173.6180 -196.2277 8.5157 4.6398 -8.9419 8.8193 6.8952 -15.7145 8.5157 4.6398 -8.9419 -76.3617 50.7276 -54.3241 47.4154 13.4151 -75.5431 78.6781 -56.4071 14.6771 2.7425 -7928.0108 -6055.3890 -1793.9195 9.8865 241.5813 -3.7161 -193.2591 157.7934 -160.8310 -2307.1353 -1799.1239 -1376.8800 -39.2837 54.3082 159.5539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 4.382E-9 5.028E-6 1.5279119,8.7067445,-10.2346563,-6.0329063,6.0597303,5.8741844 C01 [X(C22H19Cl2N1O3)] -0.5896895 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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:-2.812,.5864,-2.0817;-4.8246,.502,.049;1.7208,1.5039,-.1976;2.1217,1.685,2.0135;1.2478,-3.5869,-.0772;3.6106,1.36,-2.9219;-.5598,3.5165,.4487;-1.0516,2.135,.0651;-.0294,2.2863,1.1934;.321,4.2494,-.5444;-1.4511,4.4408,1.2561;-2.4062,1.6638,.3934;1.3606,1.8059,1.076;-3.2173,1.0086,-.4346;3.0636,1.0066,-.3839;3.1923,-.4575,.0073;3.3532,1.2139,-1.8087;2.1274,-1.3245,-.2355;4.3693,-.9144,.5967;2.2439,-2.6587,.1454;4.4787,-2.2609,.9443;3.4187,-3.1355,.7281;-.0843,-3.1877,-.1327;-.6546,-2.4104,.8747;-.8463,-3.6677,-1.1926;-2.013,-2.1073,.8061;-2.2071,-3.3668,-1.243;-2.793,-2.5865,-.2474;-.6394,1.7605,-.8629;-.3951,2.1795,2.2074;.9058,3.574,-1.168;1.01,4.9194,-.0196;-.3055,4.8604,-1.2016;-.8425,5.2013,1.7546;-2.0219,3.9148,2.0228;-2.1571,4.9535,.595;-2.7898,1.8636,1.3875;3.766,1.6116,.1945;1.2187,-.9612,-.6974;5.1849,-.2274,.7915;5.3888,-2.6273,1.4052;3.4821,-4.1799,1.0098;-.0434,-2.05,1.6937;-.3705,-4.2695,-1.9582;-2.4628,-1.5002,1.5835;-2.8061,-3.7385,-2.0669;-3.8482,-2.3473,-.2946; Gaussian 16 GINC-CIBELES19 APULGAR Optimization Cypermethrin-zeta CONF16 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 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:-2.812,.5864,-2.0817;-4.8246,.502,.049;1.7208,1.5039,-.1976;2.1217,1.685,2.0135;1.2478,-3.5869,-.0772;3.6106,1.36,-2.9219;-.5598,3.5165,.4487;-1.0516,2.135,.0651;-.0294,2.2863,1.1934;.321,4.2494,-.5444;-1.4511,4.4408,1.2561;-2.4062,1.6638,.3934;1.3606,1.8059,1.076;-3.2173,1.0086,-.4346;3.0636,1.0066,-.3839;3.1923,-.4575,.0073;3.3532,1.2139,-1.8087;2.1274,-1.3245,-.2355;4.3693,-.9144,.5967;2.2439,-2.6587,.1454;4.4787,-2.2609,.9443;3.4187,-3.1355,.7281;-.0843,-3.1877,-.1327;-.6546,-2.4104,.8747;-.8463,-3.6677,-1.1926;-2.013,-2.1073,.8061;-2.2071,-3.3668,-1.243;-2.793,-2.5865,-.2474;-.6394,1.7605,-.8629;-.3951,2.1795,2.2074;.9058,3.574,-1.168;1.01,4.9194,-.0196;-.3055,4.8604,-1.2016;-.8425,5.2013,1.7546;-2.0219,3.9148,2.0228;-2.1571,4.9535,.595;-2.7898,1.8636,1.3875;3.766,1.6116,.1945;1.2187,-.9612,-.6974;5.1849,-.2274,.7915;5.3888,-2.6273,1.4052;3.4821,-4.1799,1.0098;-.0434,-2.05,1.6937;-.3705,-4.2695,-1.9582;-2.4628,-1.5002,1.5835;-2.8061,-3.7385,-2.0669;-3.8482,-2.3473,-.2946; Optimization Cypermethrin-zeta CONF16 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 1.5327 1.5163 1.5168 1.53 1.4712 1.0823 1.4753 1.0832 1.0895 1.095 1.0944 1.0942 1.091 1.0947 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 47 116.3802 120.3005 117.5991 119.9606 120.3409 115.7112 113.2929 122.2866 114.1274 118.8352 114.3336 115.5413 123.278 114.6508 122.5891 117.0633 111.1307 112.7695 110.3245 109.3047 108.4122 108.038 107.8478 109.825 112.8091 110.0523 107.8172 107.9607 108.2313 125.4314 118.1236 116.4446 122.425 113.3914 124.1836 113.7427 124.305 121.9496 112.1505 105.0667 109.8038 111.636 110.0228 107.98 119.2806 119.7298 120.9891 118.9575 120.4516 120.5828 119.219 120.25 120.5278 122.6881 116.4462 120.8094 120.5558 119.8755 119.5573 119.4434 119.1592 121.3956 121.5034 117.113 121.2605 118.9707 120.0528 120.9763 119.1842 119.3047 121.5107 120.4825 119.408 120.1081 120.3349 119.5056 120.158 119.7633 120.1068 120.1286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 181.4448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0447 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 0.9012 -179.048 78.018 -160.5258 -44.632 -28.538 154.1729 -51.3242 132.6614 -141.7382 5.5965 2.9849 150.3196 4.6041 145.467 -137.6157 3.2472 -28.9616 -150.3446 91.2273 40.9848 -80.3982 161.1737 -175.9538 62.6631 -55.7649 158.7975 38.5018 -82.4822 89.7886 -30.5072 -151.4912 -55.0668 -175.3626 63.6534 134.9171 -8.8945 -7.189 -151.0006 135.8074 -43.9285 -152.7698 27.4942 -11.1043 169.1598 -58.2905 121.7614 13.9739 -165.9743 159.6622 -20.286 -0.032 -179.3887 179.7079 0.3512 35.4682 -144.7576 -82.1386 97.6356 157.9941 -22.2318 -178.9489 0.0145 1.2799 -179.7568 -179.6377 1.005 0.1325 -179.2248 -178.9121 -1.7382 2.1259 179.2998 -1.1186 -179.8845 178.2368 -0.529 178.122 -2.3536 0.7784 -179.6973 0.6703 -178.843 179.4401 -0.0733 -176.2149 3.8997 -0.3652 179.7494 175.8342 -3.9468 -0.1906 -179.9716 0.6696 -179.7618 -179.4461 0.1225 0.4488 -179.9911 -179.7752 -0.2151 -0.4184 179.989 -179.984 0.4234 -0.1486 179.444 -179.7058 -0.1133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00101 0.00149 0.00200 0.00241 0.00456 0.01184 0.01525 0.01693 0.01742 0.01750 0.01762 0.01823 0.01839 0.01852 0.01942 0.01977 0.02105 0.02166 0.02251 0.02291 0.02345 0.02526 0.02541 0.02611 0.02685 0.02783 0.02800 0.02888 0.02974 0.03035 0.03150 0.03668 0.04300 0.04360 0.04542 0.04563 0.04677 0.05381 0.05938 0.06026 0.06310 0.06764 0.07393 0.07803 0.08140 0.09457 0.09742 0.10671 0.10821 0.11089 0.11178 0.11473 0.11711 0.11821 0.11887 0.12105 0.12153 0.12240 0.12382 0.12441 0.12468 0.12765 0.13611 0.14003 0.14782 0.15407 0.15864 0.16586 0.17309 0.17842 0.18095 0.18380 0.18927 0.19192 0.19298 0.19392 0.19484 0.19706 0.20684 0.21674 0.21937 0.22361 0.23264 0.24205 0.25234 0.25651 0.26775 0.28225 0.29289 0.29569 0.29721 0.30312 0.31620 0.31868 0.32366 0.32562 0.32897 0.33017 0.33131 0.33434 0.33649 0.34239 0.34647 0.35483 0.35498 0.35542 0.35655 0.35675 0.35742 0.35795 0.35878 0.35931 0.35949 0.36018 0.36079 0.36306 0.36471 0.38804 0.39612 0.40850 0.42928 0.43093 0.44664 0.46097 0.46261 0.46512 0.46621 0.47885 0.50762 0.51631 0.62013 0.81758 1.25291 1.87428 Angle between quadratic step and forces= 77.34 degrees. 1 2 0.00069453 0.00000046 0.00000014 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 3.30318 3.31313 2.56546 2.72881 2.29323 2.60724 2.62997 2.17675 2.86447 2.89647 2.86545 2.86640 2.89128 2.78023 2.04526 2.78800 2.04688 2.05888 2.06918 2.06809 2.06773 2.06161 2.06867 2.51604 2.04880 2.87418 2.77527 2.06485 2.63524 2.63303 2.63118 2.04503 2.63610 2.04853 2.63674 2.62887 2.04842 2.04769 2.63505 2.62833 2.63331 2.04766 2.63547 2.04800 2.63742 2.04852 2.63444 2.04917 2.04666 2.03122 2.09964 2.05249 2.09371 2.10034 2.01954 1.97733 2.13430 1.99190 2.07407 1.99550 2.01658 2.15161 2.00103 2.13958 2.04314 1.93960 1.96820 1.92553 1.90773 1.89215 1.88562 1.88230 1.91681 1.96889 1.92077 1.88176 1.88427 1.88899 2.18919 2.06164 2.03234 2.13672 1.97905 2.16741 1.98518 2.16953 2.12842 1.95739 1.83376 1.91644 1.94842 1.92026 1.88461 2.08184 2.08968 2.11166 2.07620 2.10228 2.10457 2.08076 2.09876 2.10361 2.14131 2.03237 2.10852 2.10410 2.09222 2.08667 2.08468 2.07972 2.11875 2.12063 2.04401 2.11640 2.07643 2.09532 2.11144 2.08016 2.08226 2.12076 2.10282 2.08406 2.09628 2.10024 2.08577 2.09715 2.09026 2.09626 2.09664 3.16681 3.12492 0.01573 -3.12498 1.36167 -2.80170 -0.77897 -0.49808 2.69082 -0.89578 2.31538 -2.47380 0.09768 0.05210 2.62357 0.08036 2.53888 -2.40185 0.05667 -0.50548 -2.62401 1.59222 0.71532 -1.40321 2.81301 -3.07097 1.09368 -0.97328 2.77154 0.67198 -1.43959 1.56711 -0.53245 -2.64402 -0.96110 -3.06065 1.11096 2.35475 -0.15524 -0.12547 -2.63546 2.37029 -0.76670 -2.66634 0.47986 -0.19381 2.95240 -1.01736 2.12514 0.24389 -2.89680 2.78663 -0.35406 -0.00056 -3.13092 3.13649 0.00613 0.61904 -2.52650 -1.43359 1.70406 2.75752 -0.38802 -3.12325 0.00025 0.02234 -3.13735 -3.13527 0.01754 0.00231 -3.12806 -3.12261 -0.03034 0.03710 3.12937 -0.01952 -3.13958 3.11082 -0.00923 3.10882 -0.04108 0.01359 -3.13631 0.01170 -3.12140 3.13182 -0.00128 -3.07553 0.06806 -0.00637 3.13722 3.06889 -0.06889 -0.00333 -3.14110 0.01169 -3.13743 -3.13193 0.00214 0.00783 -3.14144 -3.13767 -0.00375 -0.00730 3.14140 -3.14131 0.00739 -0.00259 3.13189 -3.13646 -0.00198 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 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0.000014 0.000004 0.002720 0.000694 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.622271e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2910.0979222707 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 -0.0585186978 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.932066 0.000000 4.993775 6.626171 0.000000 6.505279 7.315008 2.254419 0.000000 6.157648 7.321802 5.114182 5.738251 0.000000 6.523404 8.984120 3.318707 5.165278 6.176363 0.000000 4.478937 5.237869 3.109514 3.604596 7.348617 5.779572 0.000000 3.178962 4.111186 2.855421 3.750789 6.168250 5.590999 1.515811 0.000000 4.621569 5.242834 2.368551 2.379311 6.143283 5.571628 1.532745 1.530002 0.000000 5.059334 6.393132 3.101174 4.044914 7.904760 4.982215 1.516331 2.593574 2.645114 0.000000 5.277227 5.324579 4.560668 4.575294 8.573571 7.250401 1.516835 2.625828 2.582123 2.533585 0.000000 2.729729 2.705001 4.172113 4.809022 6.414274 6.876411 2.616229 1.471233 2.583931 3.873291 3.060725 0.000000 5.373017 6.404045 1.357584 1.213526 5.515907 4.609162 2.647177 2.636123 1.475346 3.110820 3.857617 3.830800 0.000000 1.747969 1.753232 4.968478 5.912272 6.417403 7.275317 3.759258 2.491672 3.800727 4.799430 4.213983 1.331430 4.886188 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0.1840606 0.1349112 0.0929919 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 -2050.97123442564 -2050.97123442573 -0.000000000087 -2050.97123443 2 2.043989294607e+03 -1.063851383526e+04 3.633513140639e+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 6.85D-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 1.07D-05. 59 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 7.22D-11 4.73D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 9.27D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 900 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 398.86 Bohr**3. 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1.53585 1.55061 1.55931 1.56566 1.57161 1.57263 1.57932 1.58414 1.59082 1.59663 1.60513 1.61408 1.62182 1.62518 1.62856 1.63752 1.65133 1.65869 1.66344 1.66481 1.67374 1.67928 1.68130 1.69354 1.69506 1.69782 1.71298 1.72053 1.72187 1.73279 1.73697 1.73826 1.75183 1.75632 1.76212 1.76557 1.77370 1.78573 1.79918 1.80566 1.81465 1.81538 1.82295 1.82496 1.84103 1.85349 1.85720 1.85871 1.86733 1.87991 1.88935 1.90503 1.91722 1.91914 1.92275 1.93082 1.94002 1.94538 1.94638 1.95745 1.96137 1.97529 1.97686 1.98506 1.99127 2.00013 2.00440 2.00904 2.01570 2.02672 2.02974 2.03615 2.04647 2.04963 2.05037 2.05927 2.06856 2.08198 2.08762 2.09762 2.09910 2.10017 2.11106 2.11480 2.12468 2.13728 2.16306 2.18532 2.20063 2.21544 2.21904 2.23481 2.24130 2.25397 2.26047 2.27495 2.28698 2.30911 2.31579 2.33306 2.34033 2.34559 2.34984 2.35698 2.37075 2.39130 2.40043 2.41201 2.41553 2.42017 2.44032 2.45200 2.45847 2.47784 2.48175 2.49056 2.50354 2.51079 2.51481 2.52853 2.53227 2.54958 2.56481 2.57536 2.59871 2.61628 2.62100 2.62921 2.63167 2.64646 2.65300 2.66116 2.66549 2.67175 2.68486 2.69507 2.71428 2.72004 2.72252 2.72714 2.73573 2.74225 2.75125 2.75946 2.76306 2.76815 2.77502 2.78645 2.78871 2.79367 2.79849 2.80648 2.80924 2.81486 2.82465 2.82861 2.83141 2.84336 2.85370 2.86168 2.86847 2.87408 2.88321 2.89330 2.90203 2.90669 2.91853 2.92213 2.92901 2.94509 2.94530 2.95486 2.97088 2.98314 2.99730 3.00257 3.00615 3.02138 3.03960 3.05048 3.06626 3.08134 3.09930 3.10571 3.11004 3.11748 3.12279 3.14788 3.15434 3.16271 3.17315 3.18048 3.18816 3.19143 3.21894 3.22908 3.25404 3.27002 3.27944 3.30993 3.34732 3.36123 3.36875 3.38387 3.39703 3.40472 3.41223 3.45609 3.46871 3.53147 3.54659 3.55647 3.57967 3.59449 3.62194 3.65445 3.65941 3.68911 3.70470 3.71827 3.72569 3.78929 3.80791 3.83095 3.84014 3.85722 3.90190 3.96684 3.97310 3.99699 4.01553 4.02709 4.04199 4.08370 4.10525 4.14761 4.15588 4.16649 4.18120 4.18460 4.23216 4.25232 4.31513 4.33376 4.53778 4.56158 4.63145 4.84350 4.85469 5.12537 5.14721 5.14901 5.24919 5.42406 5.43631 5.65841 5.88414 5.89762 9.79400 9.82142 23.53100 23.60259 23.62718 23.77365 23.79733 23.87175 23.89103 23.94757 23.96108 23.96543 23.96999 23.98366 23.99457 24.01331 24.07179 24.07839 24.09013 24.10064 24.18190 24.18822 24.19673 24.35736 25.93808 25.98368 26.08175 26.14438 26.63339 26.69803 35.87952 49.92719 49.98242 50.02362 215.79167 215.82346 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 0.156828 0.142677 0.137972 -0.242591 0.004892 -0.318095 0.491509 0.472340 -0.226272 -0.522932 -0.486283 -1.785978 -0.439612 0.507379 0.545742 1.159178 -0.501264 0.874277 -0.426428 -1.438261 -0.300870 -0.340239 -0.570242 -0.006658 -0.149599 0.308834 -0.139160 -0.230312 0.199460 0.201323 0.158190 0.164421 0.164507 0.169490 0.149801 0.169426 0.196731 0.242532 0.199107 0.155366 0.169034 0.165013 0.167353 0.160616 0.156556 0.163495 0.170747 -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 0.156828 0.142677 0.137972 -0.242591 0.004892 -0.318095 0.491509 0.671800 -0.024948 -0.035814 0.002433 -1.589247 -0.439612 0.507379 0.788274 1.159178 -0.501264 1.073384 -0.271062 -1.438261 -0.131836 -0.175226 -0.570242 0.160695 0.011017 0.465390 0.024336 -0.059565 0.00000 8.05809130e-01 7.93903093e-01 -1.50428685e+00 4.47807924e+02 -4.22209778e+01 3.98947531e+02 1.55307253e+01 -2.45321860e+01 3.49828284e+02 -12.2050 -7.3030 0.0010 0.0012 0.0020 8.2638 14.1883 15.2648 22.9439 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 12.2626 14.2001 22.7115 36.1734 41.2204 45.9444 53.7858 65.7701 72.9669 80.3013 85.7987 106.1438 124.9857 150.2058 175.5535 184.2042 206.5222 213.9058 219.3467 229.9077 242.7262 272.3424 299.4249 311.0650 311.8225 329.5268 347.9096 378.7455 393.2568 411.1873 421.8971 425.1686 435.7795 466.0079 473.3274 492.7479 496.8454 537.2670 566.9232 582.0642 593.8778 625.9087 632.6455 648.0487 655.2275 658.8314 704.8031 708.8229 720.4384 753.4221 765.8378 791.2867 800.4269 823.6272 843.3959 850.6116 858.4695 894.2093 900.4555 911.1244 926.8952 928.9666 954.0387 969.6000 979.0740 988.8064 994.8949 995.8544 1003.4080 1010.2132 1013.8767 1015.6341 1019.6969 1039.7634 1043.2488 1074.1273 1099.5829 1107.1824 1108.7154 1127.0934 1153.1126 1164.7486 1180.5186 1187.4494 1188.4095 1218.8689 1242.2232 1253.3803 1263.7005 1286.7710 1304.0305 1315.3046 1321.6660 1332.8247 1347.0247 1350.2696 1360.6414 1368.6459 1412.5565 1422.1226 1445.8070 1470.4510 1473.6470 1479.8615 1481.9747 1492.8515 1498.2098 1511.8787 1517.7953 1623.0851 1627.4750 1638.1045 1639.4478 1674.9033 1723.3768 2357.5893 3022.0639 3025.9507 3077.6900 3082.5947 3082.8886 3104.5417 3127.9189 3171.2765 3175.0859 3175.6383 3176.4186 3177.3918 3186.1982 3187.1602 3189.5832 3192.3978 3198.0575 3200.0655 3201.5911 8.2553 6.4516 6.7419 5.8334 7.4312 4.5022 9.2755 7.0343 9.0376 6.2588 8.6811 6.0064 4.0558 3.5049 4.0369 1.2964 2.3425 5.9405 3.8361 2.0193 4.7584 5.1249 4.0490 6.7238 4.0513 5.6103 9.6465 4.2790 3.2814 4.2042 3.7147 3.8223 5.2710 4.8932 3.8427 3.4511 3.9536 3.9817 6.0486 7.5129 5.6256 5.8730 6.1629 5.7126 4.5903 6.1446 2.2065 1.9275 4.9390 3.1824 5.2971 2.1363 1.6704 6.0691 1.2766 4.5433 5.0876 1.5334 1.6085 1.4906 1.8937 2.5290 2.7831 4.8265 1.4748 1.3626 1.5551 1.3838 1.8974 1.3172 5.7310 5.0206 2.4262 3.1732 2.0720 1.4321 1.5012 1.6652 1.6421 2.0775 2.8875 1.8455 1.1240 1.1566 1.1703 3.2549 2.5056 3.3247 2.6070 2.0912 1.8543 1.3230 2.4998 1.5997 1.8529 1.6632 1.9996 1.4675 1.3279 1.2449 1.8925 2.6728 1.0516 1.0515 2.3049 1.0479 1.1660 2.2821 2.3497 5.8031 6.0056 5.8609 6.4450 7.2405 11.7954 12.6741 1.0380 1.0384 1.1019 1.1018 1.0840 1.1014 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 0.0020 0.0045 0.0074 0.0056 0.0158 0.0179 0.0284 0.0238 0.0377 0.0399 0.0373 0.0466 0.0733 0.0259 0.0589 0.1601 0.1087 0.0629 0.1652 0.2240 0.2139 0.3833 0.2321 0.3589 0.6879 0.3616 0.2990 0.4188 0.3896 0.4071 0.5898 0.6261 0.5072 0.4937 0.5750 0.6772 1.1454 1.4997 1.1690 1.3556 1.4533 1.4135 1.1611 1.5714 0.6458 0.5706 1.5104 1.0643 1.8305 0.7881 0.6306 2.4257 0.5350 1.9368 2.2091 0.7224 0.7684 0.7291 0.9586 1.2859 1.4925 2.6734 0.8330 0.7849 0.9069 0.8086 1.1255 0.7920 3.4710 3.0513 1.4863 2.0212 1.3287 0.9735 1.0694 1.2027 1.1893 1.5549 2.2621 1.4751 0.9229 0.9609 0.9738 2.8491 2.2781 3.0772 2.4529 2.0401 1.8579 1.3486 2.5728 1.6743 1.9809 1.7866 2.1811 1.6196 1.5611 1.4835 2.3308 3.4050 1.3455 1.3568 2.9825 1.3759 1.5421 3.0734 3.1893 9.0072 9.3721 9.2661 10.2063 11.9673 20.6406 41.5054 5.5856 5.6019 6.1495 6.1687 6.0700 6.2543 6.3305 6.4402 6.4799 6.4647 6.4750 6.4778 6.4985 6.5376 6.5461 6.5755 6.6104 6.6249 6.5925 0.0471 0.7117 0.4727 1.9424 1.8483 0.1883 2.1646 1.8217 2.7472 0.0208 6.4072 5.7395 1.0772 4.8296 0.3765 1.3373 1.4420 2.0396 1.3702 0.5027 1.0982 10.3905 1.7657 7.5023 2.4107 3.6138 2.5639 4.1832 1.4660 3.1457 5.7942 7.2560 11.2021 2.0742 25.9766 30.5080 17.9031 16.1643 16.2164 1.6295 2.3495 5.7967 18.3508 20.0197 3.7936 7.1810 73.8662 42.7634 5.4866 24.8878 26.2925 121.2533 38.8543 65.3706 2.9467 72.1172 73.3216 46.3274 70.4383 13.5929 42.3121 34.9364 18.4853 38.1439 23.1592 0.0894 16.5885 6.1379 72.7202 1.9903 4.0810 1.5718 5.1106 210.7219 19.2665 82.8299 21.3427 12.5951 2.5432 187.5873 41.6785 36.5704 10.6996 36.0212 17.4285 204.8725 168.5295 461.3423 426.8561 55.0916 28.5245 36.2323 6.6399 17.8300 2.1643 4.1070 46.0565 20.7848 15.5757 5.3324 31.4613 63.5590 1.1008 8.6786 14.6754 13.5277 1.0615 234.0387 26.6258 194.1633 20.5327 49.9887 1.1260 25.3955 741.8096 22.8172 22.3768 69.1394 15.6046 54.9438 8.2660 35.1738 17.1923 5.5723 0.1085 3.1614 9.3356 6.1169 3.0479 8.9090 9.2562 9.5412 6.5830 6.5366 1.9322 0.24 0.13 0.03 0.02 -0.01 -0.11 -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 0.00 0.04 0.06 0.01 -0.05 -0.02 -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 -0.14 -0.06 0.00 -0.02 0.00 -0.05 -0.00 -0.12 0.09 0.09 0.01 -0.02 0.12 -0.11 0.12 0.21 -0.05 0.07 0.23 0.00 -0.07 -0.01 -0.05 0.00 0.01 0.03 -0.06 0.04 0.04 -0.04 0.07 0.04 -0.10 0.05 0.01 -0.04 0.03 -0.02 -0.05 0.00 0.01 -0.08 0.01 -0.14 -0.11 -0.11 -0.01 -0.01 0.08 -0.05 -0.05 -0.02 0.01 0.04 -0.04 -0.00 0.08 -0.15 -0.04 0.05 -0.19 0.04 -0.12 -0.08 -0.17 0.13 0.07 0.06 -0.06 0.13 -0.16 0.19 0.30 -0.05 0.09 0.33 0.08 0.02 0.07 0.10 0.02 0.08 0.00 -0.06 -0.03 0.03 -0.10 -0.05 -0.03 -0.01 -0.14 -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 0.03 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 0.02 -0.00 0.06 -0.05 -0.01 -0.01 -0.09 -0.10 -0.02 0.18 -0.05 -0.01 -0.03 -0.14 -0.02 0.24 -0.12 -0.02 0.13 -0.03 0.03 -0.12 -0.04 -0.01 -0.15 -0.01 0.11 -0.06 -0.03 0.04 -0.13 -0.00 0.16 -0.03 -0.02 0.12 -0.07 0.00 -0.07 0.01 0.04 -0.07 0.00 -0.03 -0.08 -0.00 -0.04 -0.08 -0.01 -0.04 -0.05 0.01 0.01 -0.05 0.03 0.03 -0.04 0.04 -0.01 -0.04 0.05 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 -0.02 0.17 -0.06 -0.08 -0.19 -0.00 0.15 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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:-2.812,.5864,-2.0817;-4.8246,.502,.049;1.7208,1.5039,-.1976;2.1217,1.685,2.0135;1.2478,-3.5869,-.0772;3.6106,1.36,-2.9219;-.5598,3.5165,.4487;-1.0516,2.135,.0651;-.0294,2.2863,1.1934;.321,4.2494,-.5444;-1.4511,4.4408,1.2561;-2.4062,1.6638,.3934;1.3606,1.8059,1.076;-3.2173,1.0086,-.4346;3.0636,1.0066,-.3839;3.1923,-.4575,.0073;3.3532,1.2139,-1.8087;2.1274,-1.3245,-.2355;4.3693,-.9144,.5967;2.2439,-2.6587,.1454;4.4787,-2.2609,.9443;3.4187,-3.1355,.7281;-.0843,-3.1877,-.1327;-.6546,-2.4104,.8747;-.8463,-3.6677,-1.1926;-2.013,-2.1073,.8061;-2.2071,-3.3668,-1.243;-2.793,-2.5865,-.2474;-.6394,1.7605,-.8629;-.3951,2.1795,2.2074;.9058,3.574,-1.168;1.01,4.9194,-.0196;-.3055,4.8604,-1.2016;-.8425,5.2013,1.7546;-2.0219,3.9148,2.0228;-2.1571,4.9535,.595;-2.7898,1.8636,1.3875;3.766,1.6116,.1945;1.2187,-.9612,-.6974;5.1849,-.2274,.7915;5.3888,-2.6273,1.4052;3.4821,-4.1799,1.0098;-.0434,-2.05,1.6937;-.3705,-4.2695,-1.9582;-2.4628,-1.5002,1.5835;-2.8061,-3.7385,-2.0669;-3.8482,-2.3473,-.2946; Gaussian 16 8-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:-2.812,.5864,-2.0817;-4.8246,.502,.049;1.7208,1.5039,-.1976;2.1217,1.685,2.0135;1.2478,-3.5869,-.0772;3.6106,1.36,-2.9219;-.5598,3.5165,.4487;-1.0516,2.135,.0651;-.0294,2.2863,1.1934;.321,4.2494,-.5444;-1.4511,4.4408,1.2561;-2.4062,1.6638,.3934;1.3606,1.8059,1.076;-3.2173,1.0086,-.4346;3.0636,1.0066,-.3839;3.1923,-.4575,.0073;3.3532,1.2139,-1.8087;2.1274,-1.3245,-.2355;4.3693,-.9144,.5967;2.2439,-2.6587,.1454;4.4787,-2.2609,.9443;3.4187,-3.1355,.7281;-.0843,-3.1877,-.1327;-.6546,-2.4104,.8747;-.8463,-3.6677,-1.1926;-2.013,-2.1073,.8061;-2.2071,-3.3668,-1.243;-2.793,-2.5865,-.2474;-.6394,1.7605,-.8629;-.3951,2.1795,2.2074;.9058,3.574,-1.168;1.01,4.9194,-.0196;-.3055,4.8604,-1.2016;-.8425,5.2013,1.7546;-2.0219,3.9148,2.0228;-2.1571,4.9535,.595;-2.7898,1.8636,1.3875;3.766,1.6116,.1945;1.2187,-.9612,-.6974;5.1849,-.2274,.7915;5.3888,-2.6273,1.4052;3.4821,-4.1799,1.0098;-.0434,-2.05,1.6937;-.3705,-4.2695,-1.9582;-2.4628,-1.5002,1.5835;-2.8061,-3.7385,-2.0669;-3.8482,-2.3473,-.2946; 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 CONF16 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 2910.0979222707 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 -0.0585186978 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932066 0.000000 4.993775 6.626171 0.000000 6.505279 7.315008 2.254419 0.000000 6.157648 7.321802 5.114182 5.738251 0.000000 6.523404 8.984120 3.318707 5.165278 6.176363 0.000000 4.478937 5.237869 3.109514 3.604596 7.348617 5.779572 0.000000 3.178962 4.111186 2.855421 3.750789 6.168250 5.590999 1.515811 0.000000 4.621569 5.242834 2.368551 2.379311 6.143283 5.571628 1.532745 1.530002 0.000000 5.059334 6.393132 3.101174 4.044914 7.904760 4.982215 1.516331 2.593574 2.645114 0.000000 5.277227 5.324579 4.560668 4.575294 8.573571 7.250401 1.516835 2.625828 2.582123 2.533585 0.000000 2.729729 2.705001 4.172113 4.809022 6.414274 6.876411 2.616229 1.471233 2.583931 3.873291 3.060725 0.000000 5.373017 6.404045 1.357584 1.213526 5.515907 4.609162 2.647177 2.636123 1.475346 3.110820 3.857617 3.830800 0.000000 1.747969 1.753232 4.968478 5.912272 6.417403 7.275317 3.759258 2.491672 3.800727 4.799430 4.213983 1.331430 4.886188 0.000000 6.130410 7.916131 1.444025 2.663601 4.948899 2.620201 4.485716 4.290672 3.700262 4.250099 5.904775 5.563674 2.381249 6.281071 0.000000 6.442481 8.074194 2.460627 3.124294 3.685280 3.472564 5.483222 4.973448 4.394819 5.541115 6.864019 5.999330 3.101659 6.589938 1.520952 0.000000 6.203109 8.416284 2.311827 4.043189 5.520716 1.151886 5.070458 4.874659 4.648069 4.472953 6.548906 6.182410 3.555612 6.715780 1.468607 2.473309 0.000000 5.608731 7.193525 2.857772 3.756980 2.432525 4.077198 5.578915 4.707909 4.441975 5.867463 6.947636 5.466139 3.479587 5.835095 2.516473 1.394507 3.228156 0.000000 7.810073 9.318412 3.673369 3.716884 4.164178 4.257843 6.629463 6.242353 5.472481 6.659961 7.936607 7.252229 4.084290 7.894103 2.521222 1.393339 3.368645 2.426288 0.000000 6.407305 7.743592 4.209348 4.729877 1.379694 5.237015 6.788622 5.817738 5.542441 7.203832 8.080207 6.353650 4.645286 6.603795 3.792921 2.400719 4.477233 1.392358 2.786260 0.000000 8.391558 9.746061 4.804571 4.718920 3.638759 5.367714 7.681773 7.119031 6.407895 7.866793 8.953912 7.944044 5.126238 8.474574 3.800418 2.405182 4.573802 2.792375 1.394962 2.406338 0.000000 7.782634 9.035717 5.026348 5.154746 2.359055 5.793884 7.755978 6.942690 6.442149 8.108749 9.021887 7.554761 5.364159 7.909570 4.303448 2.782502 5.035524 2.423973 2.419564 1.395305 1.391140 0.000000 5.048079 6.009768 5.027332 5.763305 1.391723 6.489538 6.746148 5.413475 5.632601 7.459545 7.873458 5.404178 5.337154 5.245534 5.250210 4.267274 5.830905 2.893726 5.053168 2.403750 4.779100 3.607587 0.000000 4.730277 5.152931 4.702538 5.077038 2.430929 6.842658 5.942894 4.633894 4.748774 6.878831 6.907847 4.460785 4.677456 4.468877 5.204286 4.400498 6.033084 3.186051 5.249216 2.999156 5.135898 4.139910 1.394409 0.000000 4.769963 5.895376 5.858832 6.909380 2.373966 6.937770 7.374913 5.941002 6.466134 8.028965 8.491805 5.777045 6.322824 5.297592 6.147399 5.296720 6.468793 3.905047 6.163171 3.515406 5.907692 4.707687 1.390851 2.427280 0.000000 4.029135 3.909843 5.290491 5.738862 3.688108 7.585857 5.819483 4.412471 4.836125 6.905010 6.587530 3.813937 5.173710 3.563476 6.073229 5.518576 6.831061 4.340540 6.496146 4.343032 6.494938 5.528684 2.401771 1.393488 2.791291 0.000000 4.086268 4.846478 6.343933 7.407027 3.652913 7.681667 7.277078 5.772015 6.529654 8.055245 8.232636 5.293848 6.698062 4.562719 6.902563 6.259466 7.226353 4.896324 7.255894 4.716057 7.120904 5.965600 2.402322 2.794621 1.394630 2.413103 0.000000 3.665029 3.708655 6.091628 6.892811 4.166234 7.983367 6.535907 5.042028 5.784222 7.517640 7.310523 4.315697 6.188462 3.624875 6.872291 6.357733 7.392982 5.079629 7.403120 5.052730 7.375840 6.311713 2.776960 2.421324 2.419162 1.395660 1.394084 0.000000 2.753933 4.464381 2.465522 3.987816 5.724777 4.739463 2.193235 1.082303 2.208377 2.686782 3.511882 2.170024 2.785948 2.719216 3.809186 4.512048 4.139370 4.191153 5.862754 5.372064 6.755139 6.555128 5.032467 4.518313 5.442141 4.430769 5.375071 4.890060 0.000000 5.174490 5.205096 3.273707 2.572220 6.416366 6.559438 2.215275 2.241013 1.083160 3.517022 2.670879 2.756975 2.121805 4.039254 4.478036 4.966228 5.577706 4.960690 5.904660 5.884199 6.713096 6.706883 5.863401 4.786449 6.778921 4.791408 6.778665 5.872838 3.108312 0.000000 4.856258 6.614814 2.427142 3.894653 7.251604 3.910721 2.182905 2.724550 2.847642 1.089512 3.490411 4.129920 2.892844 4.911151 3.444175 4.781487 3.459850 5.133950 5.937607 6.508619 7.160532 7.411294 6.911832 6.513096 7.450756 6.685354 7.607352 7.244364 2.402066 3.876851 0.000000 6.134705 7.318460 3.493146 3.978730 8.509790 5.277813 2.156753 3.465604 3.079736 1.094962 2.813139 4.737029 3.319157 5.773751 4.433921 5.802936 4.735216 6.346743 6.759939 7.679607 8.032229 8.440471 8.181384 7.569374 8.863418 7.693765 8.972612 8.417387 3.662019 3.800046 1.771887 0.000000 5.032280 6.401633 4.047140 5.129400 8.662175 5.526994 2.143394 3.096624 3.526769 1.094384 2.743873 4.144233 4.158491 4.889050 5.183708 6.478882 5.201132 6.716020 7.644265 8.052945 8.843381 9.029231 8.121760 7.569426 8.545237 7.449460 8.444211 7.909088 3.136178 4.337723 1.767237 1.769507 0.000000 6.316093 6.391322 4.904299 4.606295 9.217228 7.513670 2.150307 3.507193 3.077893 2.746866 1.094193 4.100201 4.104015 5.292504 6.117713 7.166241 6.797123 7.440893 8.118157 8.596192 9.200846 9.418790 8.632042 7.664635 9.345903 7.462222 9.179352 8.274152 4.328023 3.088096 3.774423 2.580526 3.023852 0.000000 5.343081 4.837112 4.974913 4.705461 8.448416 7.918411 2.184944 2.818048 2.703690 3.491626 1.090955 2.805226 4.096961 3.989134 6.333377 7.096954 7.132087 7.054516 8.136389 8.058018 9.030998 8.999016 7.671078 6.572268 8.319569 6.143722 7.982554 6.929234 3.857352 2.385736 4.343790 3.791145 3.773125 1.765772 0.000000 5.163774 5.218134 5.250296 5.568069 9.218645 7.651650 2.153558 3.073580 3.464015 2.816908 1.094691 3.305238 4.744801 4.212603 6.617541 7.631548 7.079977 7.645900 8.776397 8.804327 9.808299 9.825420 8.432386 7.520771 8.901650 7.065393 8.521054 7.613476 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0.000000 4.231929 3.455660 5.449739 5.598956 4.569533 8.084914 5.484217 4.184655 4.517904 6.733197 6.035429 3.380918 5.080051 3.306935 6.379343 5.962533 7.259426 4.940586 6.927784 5.056036 7.012229 6.164246 3.383805 2.144852 3.875314 1.084028 3.396830 2.154265 4.465584 4.266757 6.683290 7.472709 7.271005 6.896731 5.450644 6.536124 3.385367 7.100025 4.364186 7.793254 7.934107 6.546151 2.483520 4.958820 0.000000 4.324981 5.151064 7.174299 8.387352 4.518427 8.240200 8.000625 6.490140 7.391793 8.712327 8.931974 5.949662 7.614524 5.036753 7.733208 7.144823 7.907623 5.789748 8.158270 5.618185 8.019947 6.850127 3.384229 3.878987 2.147206 3.397731 1.084372 2.153660 6.031861 7.688036 8.249874 9.680583 8.996830 9.918685 8.712838 9.113620 6.581614 8.770999 5.078224 9.184511 8.969243 7.014516 4.962482 2.495209 4.295727 0.000000 3.588108 3.031532 6.771675 7.564837 5.249106 8.733957 6.763951 5.295422 6.186137 7.807849 7.364073 4.317664 6.801501 3.417615 7.683122 7.295996 8.175317 6.062809 8.388987 6.115976 8.419007 7.380730 3.859995 3.401556 3.400266 2.153437 2.152248 1.083044 5.243440 6.219022 7.643746 8.745470 8.082373 8.379455 6.922392 7.546741 4.656374 8.595845 5.268510 9.341900 9.396292 7.667713 4.303278 4.307782 2.482723 2.482483 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:2.9213,-.6049,1.8164;4.6872,-1.1974,-.448;-1.0995,1.9417,.3046;-1.5106,2.4227,-1.8592;-2.4078,-2.9813,-.1507;-2.8025,2.2315,3.1383;1.7024,3.1062,-.3751;1.7067,1.614,-.109;.75,2.1919,-1.1537;1.171,4.0132,.7178;2.8205,3.7345,-1.1851;2.8016,.739,-.5565;-.7139,2.2037,-.9704;3.3741,-.2159,.1736;-2.5219,1.916,.5523;-3.1622,.6182,.0844;-2.66,2.0955,2.0034;-2.4498,-.5749,.2017;-4.4491,.6358,-.4494;-3.0337,-1.7558,-.2491;-5.029,-.5617,-.8683;-4.3251,-1.7582,-.7774;-1.0185,-3.0632,-.1628;-.2609,-2.448,-1.1587;-.4218,-3.8557,.8121;1.1206,-2.6299,-1.1652;.9605,-4.039,.7872;1.7343,-3.4272,-.1979;1.2322,1.3291,.8211;1.012,2.0483,-2.1949;.418,3.5289,1.3385;.7314,4.9164,.2821;1.9974,4.3213,1.3658;2.4885,4.6933,-1.5946;3.1418,3.1086,-2.0189;3.6878,3.9232,-.5444;3.1865,.8751,-1.5609;-2.9988,2.7672,.0603;-1.4523,-.579,.6212;-4.9872,1.5718,-.5467;-6.029,-.5601,-1.2868;-4.7553,-2.6933,-1.1159;-.7466,-1.838,-1.9111;-1.041,-4.3192,1.5712;1.7169,-2.1518,-1.934;1.4312,-4.6559,1.5447;2.8085,-3.5646,-.2088; 0.1840606 0.1349112 0.0929919 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 -2050.97123442567 -2050.97123443 1 2.043989294794e+03 -1.063851383559e+04 3.633513140784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.80648 2.80924 2.81486 2.82465 2.82861 2.83141 2.84336 2.85370 2.86168 2.86847 2.87408 2.88321 2.89330 2.90203 2.90669 2.91853 2.92213 2.92901 2.94509 2.94530 2.95486 2.97088 2.98314 2.99730 3.00257 3.00615 3.02138 3.03960 3.05048 3.06626 3.08134 3.09930 3.10571 3.11004 3.11748 3.12279 3.14788 3.15434 3.16271 3.17315 3.18048 3.18816 3.19143 3.21894 3.22908 3.25404 3.27002 3.27944 3.30993 3.34732 3.36123 3.36875 3.38387 3.39703 3.40472 3.41223 3.45609 3.46871 3.53147 3.54659 3.55647 3.57967 3.59449 3.62194 3.65445 3.65941 3.68911 3.70470 3.71827 3.72569 3.78929 3.80791 3.83095 3.84014 3.85722 3.90190 3.96684 3.97310 3.99699 4.01553 4.02709 4.04199 4.08370 4.10525 4.14761 4.15588 4.16649 4.18120 4.18460 4.23216 4.25232 4.31513 4.33376 4.53778 4.56158 4.63145 4.84350 4.85469 5.12537 5.14721 5.14901 5.24919 5.42406 5.43631 5.65841 5.88414 5.89762 9.79400 9.82142 23.53100 23.60259 23.62718 23.77365 23.79733 23.87175 23.89103 23.94757 23.96108 23.96543 23.96999 23.98366 23.99457 24.01331 24.07179 24.07839 24.09013 24.10064 24.18190 24.18822 24.19673 24.35736 25.93808 25.98368 26.08175 26.14438 26.63339 26.69803 35.87952 49.92719 49.98242 50.02362 215.79167 215.82346 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 0.156828 0.142677 0.137972 -0.242591 0.004892 -0.318095 0.491509 0.472340 -0.226272 -0.522932 -0.486283 -1.785978 -0.439612 0.507379 0.545742 1.159178 -0.501264 0.874277 -0.426428 -1.438261 -0.300871 -0.340239 -0.570242 -0.006658 -0.149599 0.308834 -0.139160 -0.230312 0.199460 0.201323 0.158190 0.164421 0.164507 0.169490 0.149801 0.169426 0.196731 0.242532 0.199107 0.155366 0.169034 0.165013 0.167353 0.160616 0.156556 0.163495 0.170747 -0.00000 2.0482 2.0179 -3.8235 4.7839 -171.6939 -173.6180 -196.2277 8.5157 4.6398 -8.9419 8.8193 6.8952 -15.7145 8.5157 4.6398 -8.9419 -76.3617 50.7276 -54.3242 47.4154 13.4151 -75.5431 78.6781 -56.4071 14.6771 2.7425 -7928.0108 -6055.3890 -1793.9195 9.8865 241.5813 -3.7162 -193.2591 157.7934 -160.8310 -2307.1353 -1799.1239 -1376.8800 -39.2837 54.3082 159.5539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction Cypermethrin-zeta CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9712344 RMSD=5.790e-09 Dipole=-0.5896897,0.9311259,1.5256999 Quadrupole=1.5279131,8.7067436,-10.2346568,-6.0329058,6.0597312,5.8741849 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8120355815 0.586428936 -2.0816723073 0 -4.8245719337 0.5020390539 0.0489586788 0 1.7207732435 1.5039320482 -0.1976298121 0 2.12170358 1.6849897412 2.0134508756 0 1.2477747397 -3.5869061839 -0.0772160244 0 3.6106075392 1.3600393738 -2.9218977217 0 -0.5597728867 3.5164962149 0.4487218105 0 -1.0516231659 2.1349655429 0.0651348377 0 -0.0293636491 2.2862844101 1.1934050118 0 0.3210247298 4.2494268827 -0.5443888511 0 -1.4511449549 4.4408064317 1.2561221661 0 -2.4061704171 1.6638196776 0.3933884544 0 1.3606411955 1.8059201629 1.0760041066 0 -3.2172717961 1.0086047556 -0.4345699428 0 3.0635942268 1.0066033146 -0.3839239118 0 3.1922912423 -0.4575285905 0.0072927119 0 3.3532192833 1.2138642542 -1.8086931907 0 2.1273771258 -1.3245126511 -0.2354966445 0 4.3692603761 -0.9143617124 0.5967344758 0 2.2439401871 -2.6586642012 0.1454411346 0 4.4786672558 -2.2608841455 0.9443335106 0 3.4186857792 -3.1354973816 0.7280900602 0 -0.0843125867 -3.1877111335 -0.1326990493 0 -0.6545833027 -2.4103520155 0.8747141156 0 -0.8462709126 -3.6677371544 -1.1926334779 0 -2.0129827391 -2.1072764658 0.8061291882 0 -2.2071210167 -3.3668324622 -1.2429916481 0 -2.792981287 -2.5864815926 -0.2473563366 0 -0.6394045144 1.7604636929 -0.8628763485 0 -0.395073972 2.1795090522 2.2073530933 0 0.9058435754 3.5740345474 -1.1679823095 0 1.0100128344 4.919366455 -0.0195862968 0 -0.3054973695 4.860366992 -1.2015794191 0 -0.8425142016 5.2012900423 1.7546117577 0 -2.0218873054 3.914772049 2.0227540351 0 -2.1571054514 4.9534900523 0.5949683533 0 -2.7898268505 1.8636188501 1.3875346095 0 3.7659934482 1.6115507273 0.1945297157 0 1.218659704 -0.9611695225 -0.6973843791 0 5.1848860321 -0.2273652552 0.7914817784 0 5.388793988 -2.6273383536 1.4051937225 0 3.4821211399 -4.1798981238 1.0098175746 0 -0.0434217836 -2.0499645155 1.6937003273 0 -0.3705135515 -4.2695324095 -1.9581577009 0 -2.4628216761 -1.5002173953 1.5834578788 0 -2.8061370284 -3.7385225623 -2.0669384531 0 -3.8482386299 -2.347340113 -0.2945507523 Gaussian 16 8-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:-2.812,.5864,-2.0817;-4.8246,.502,.049;1.7208,1.5039,-.1976;2.1217,1.685,2.0135;1.2478,-3.5869,-.0772;3.6106,1.36,-2.9219;-.5598,3.5165,.4487;-1.0516,2.135,.0651;-.0294,2.2863,1.1934;.321,4.2494,-.5444;-1.4511,4.4408,1.2561;-2.4062,1.6638,.3934;1.3606,1.8059,1.076;-3.2173,1.0086,-.4346;3.0636,1.0066,-.3839;3.1923,-.4575,.0073;3.3532,1.2139,-1.8087;2.1274,-1.3245,-.2355;4.3693,-.9144,.5967;2.2439,-2.6587,.1454;4.4787,-2.2609,.9443;3.4187,-3.1355,.7281;-.0843,-3.1877,-.1327;-.6546,-2.4104,.8747;-.8463,-3.6677,-1.1926;-2.013,-2.1073,.8061;-2.2071,-3.3668,-1.243;-2.793,-2.5865,-.2474;-.6394,1.7605,-.8629;-.3951,2.1795,2.2074;.9058,3.574,-1.168;1.01,4.9194,-.0196;-.3055,4.8604,-1.2016;-.8425,5.2013,1.7546;-2.0219,3.9148,2.0228;-2.1571,4.9535,.595;-2.7898,1.8636,1.3875;3.766,1.6116,.1945;1.2187,-.9612,-.6974;5.1849,-.2274,.7915;5.3888,-2.6273,1.4052;3.4821,-4.1799,1.0098;-.0434,-2.05,1.6937;-.3705,-4.2695,-1.9582;-2.4628,-1.5002,1.5835;-2.8061,-3.7385,-2.0669;-3.8482,-2.3473,-.2946; 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 CONF16 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 2910.0979222707 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 -0.0585186978 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932066 0.000000 4.993775 6.626171 0.000000 6.505279 7.315008 2.254419 0.000000 6.157648 7.321802 5.114182 5.738251 0.000000 6.523404 8.984120 3.318707 5.165278 6.176363 0.000000 4.478937 5.237869 3.109514 3.604596 7.348617 5.779572 0.000000 3.178962 4.111186 2.855421 3.750789 6.168250 5.590999 1.515811 0.000000 4.621569 5.242834 2.368551 2.379311 6.143283 5.571628 1.532745 1.530002 0.000000 5.059334 6.393132 3.101174 4.044914 7.904760 4.982215 1.516331 2.593574 2.645114 0.000000 5.277227 5.324579 4.560668 4.575294 8.573571 7.250401 1.516835 2.625828 2.582123 2.533585 0.000000 2.729729 2.705001 4.172113 4.809022 6.414274 6.876411 2.616229 1.471233 2.583931 3.873291 3.060725 0.000000 5.373017 6.404045 1.357584 1.213526 5.515907 4.609162 2.647177 2.636123 1.475346 3.110820 3.857617 3.830800 0.000000 1.747969 1.753232 4.968478 5.912272 6.417403 7.275317 3.759258 2.491672 3.800727 4.799430 4.213983 1.331430 4.886188 0.000000 6.130410 7.916131 1.444025 2.663601 4.948899 2.620201 4.485716 4.290672 3.700262 4.250099 5.904775 5.563674 2.381249 6.281071 0.000000 6.442481 8.074194 2.460627 3.124294 3.685280 3.472564 5.483222 4.973448 4.394819 5.541115 6.864019 5.999330 3.101659 6.589938 1.520952 0.000000 6.203109 8.416284 2.311827 4.043189 5.520716 1.151886 5.070458 4.874659 4.648069 4.472953 6.548906 6.182410 3.555612 6.715780 1.468607 2.473309 0.000000 5.608731 7.193525 2.857772 3.756980 2.432525 4.077198 5.578915 4.707909 4.441975 5.867463 6.947636 5.466139 3.479587 5.835095 2.516473 1.394507 3.228156 0.000000 7.810073 9.318412 3.673369 3.716884 4.164178 4.257843 6.629463 6.242353 5.472481 6.659961 7.936607 7.252229 4.084290 7.894103 2.521222 1.393339 3.368645 2.426288 0.000000 6.407305 7.743592 4.209348 4.729877 1.379694 5.237015 6.788622 5.817738 5.542441 7.203832 8.080207 6.353650 4.645286 6.603795 3.792921 2.400719 4.477233 1.392358 2.786260 0.000000 8.391558 9.746061 4.804571 4.718920 3.638759 5.367714 7.681773 7.119031 6.407895 7.866793 8.953912 7.944044 5.126238 8.474574 3.800418 2.405182 4.573802 2.792375 1.394962 2.406338 0.000000 7.782634 9.035717 5.026348 5.154746 2.359055 5.793884 7.755978 6.942690 6.442149 8.108749 9.021887 7.554761 5.364159 7.909570 4.303448 2.782502 5.035524 2.423973 2.419564 1.395305 1.391140 0.000000 5.048079 6.009768 5.027332 5.763305 1.391723 6.489538 6.746148 5.413475 5.632601 7.459545 7.873458 5.404178 5.337154 5.245534 5.250210 4.267274 5.830905 2.893726 5.053168 2.403750 4.779100 3.607587 0.000000 4.730277 5.152931 4.702538 5.077038 2.430929 6.842658 5.942894 4.633894 4.748774 6.878831 6.907847 4.460785 4.677456 4.468877 5.204286 4.400498 6.033084 3.186051 5.249216 2.999156 5.135898 4.139910 1.394409 0.000000 4.769963 5.895376 5.858832 6.909380 2.373966 6.937770 7.374913 5.941002 6.466134 8.028965 8.491805 5.777045 6.322824 5.297592 6.147399 5.296720 6.468793 3.905047 6.163171 3.515406 5.907692 4.707687 1.390851 2.427280 0.000000 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8.052945 8.843381 9.029231 8.121760 7.569426 8.545237 7.449460 8.444211 7.909088 3.136178 4.337723 1.767237 1.769507 0.000000 6.316093 6.391322 4.904299 4.606295 9.217228 7.513670 2.150307 3.507193 3.077893 2.746866 1.094193 4.100201 4.104015 5.292504 6.117713 7.166241 6.797123 7.440893 8.118157 8.596192 9.200846 9.418790 8.632042 7.664635 9.345903 7.462222 9.179352 8.274152 4.328023 3.088096 3.774423 2.580526 3.023852 0.000000 5.343081 4.837112 4.974913 4.705461 8.448416 7.918411 2.184944 2.818048 2.703690 3.491626 1.090955 2.805226 4.096961 3.989134 6.333377 7.096954 7.132087 7.054516 8.136389 8.058018 9.030998 8.999016 7.671078 6.572268 8.319569 6.143722 7.982554 6.929234 3.857352 2.385736 4.343790 3.791145 3.773125 1.765772 0.000000 5.163774 5.218134 5.250296 5.568069 9.218645 7.651650 2.153558 3.073580 3.464015 2.816908 1.094691 3.305238 4.744801 4.212603 6.617541 7.631548 7.079977 7.645900 8.776397 8.804327 9.808299 9.825420 8.432386 7.520771 8.901650 7.065393 8.521054 7.613476 3.824153 3.660534 3.793751 3.226373 2.581610 1.770403 1.770816 0.000000 3.696905 2.790318 4.794542 4.954474 6.939448 7.732423 2.930275 2.200846 2.799373 4.370561 2.907101 1.084176 4.162543 2.057626 6.175361 6.563424 6.955219 6.080897 7.719784 6.879873 8.368928 7.998229 5.928478 4.805109 6.405511 4.087729 5.883607 4.740915 3.114371 2.550829 4.807720 5.075073 4.675030 3.881600 2.280453 3.252046 0.000000 7.035797 8.663142 2.085257 2.453071 5.782666 3.130419 4.733464 4.847694 3.982179 4.401386 6.029113 6.175588 2.569143 7.037422 1.092673 2.155291 2.083612 3.389757 2.627914 4.533629 4.008224 4.789549 6.161562 6.014969 7.146194 6.899297 7.907519 7.799929 4.532970 4.657093 3.726693 4.310791 5.392677 6.046357 6.492056 6.812636 6.668252 0.000000 4.534073 6.262480 2.564878 3.894390 2.698138 4.007229 4.952360 3.914291 3.959622 5.289562 6.334460 4.606490 3.289658 4.860717 2.715542 2.155330 3.243782 1.082186 3.406350 2.154772 3.874551 3.405847 2.640851 2.842651 3.440163 3.744012 4.221478 4.351716 3.299557 4.572253 4.570273 5.923145 6.038837 6.945260 6.455626 6.931750 5.328628 3.728714 0.000000 8.536277 10.063430 3.996975 3.812269 5.248047 4.334443 6.865500 6.708370 5.802446 6.744136 8.126784 7.833211 4.340513 8.580622 2.721054 2.153686 3.491856 3.406872 1.084037 3.870109 2.158080 3.403045 6.114099 6.234722 7.221338 7.439328 8.284751 8.383972 6.372654 6.239687 6.049822 6.676544 7.746071 8.168688 8.403030 8.988032 8.265805 2.398170 4.299551 0.000000 9.473127 10.767786 5.752462 5.444266 4.501816 6.146938 8.605056 8.121223 7.317443 8.762024 9.836954 8.955404 5.999013 9.522037 4.670442 3.389222 5.406244 3.876346 2.151126 3.387929 1.083979 2.144300 5.712620 6.070494 6.834264 7.444168 8.078221 8.347098 7.793339 7.563225 8.073110 8.840615 9.761452 10.011929 9.904483 10.726883 9.330533 4.697592 4.958525 2.485577 0.000000 8.478891 9.583576 6.071754 6.103681 2.554523 6.794542 8.711270 7.831013 7.360418 9.135732 9.935508 8.318714 6.350990 8.595853 5.386787 3.865888 6.087141 3.396964 3.409015 2.143453 2.163332 1.083590 3.874175 4.501319 4.883449 5.876514 6.172820 6.595178 7.468725 7.543792 8.455974 9.485126 10.048021 10.356828 9.840927 10.742055 8.718033 5.855438 4.289290 4.309245 2.490415 0.000000 5.373010 5.663682 4.395417 4.328960 2.676849 6.803220 5.727310 4.602427 4.365037 6.695087 6.656070 4.589726 4.149794 4.894661 4.828320 3.981163 5.869967 2.993401 4.686650 2.828365 4.588608 3.754594 2.152179 1.083576 3.404802 2.161073 3.878130 3.408171 4.627164 4.275037 6.381199 7.253734 7.496933 7.295406 6.292907 7.397516 4.790889 5.492345 2.914723 5.609908 5.470426 4.175376 0.000000 5.436602 6.828986 6.387944 7.578994 2.573476 6.962054 8.151756 6.750942 7.281996 8.663119 9.347158 6.699129 7.008149 6.187413 6.489138 5.575657 6.629945 4.228494 6.344297 3.722283 5.997806 4.781213 2.141156 3.400354 1.083757 3.874834 2.167823 3.409964 6.134558 7.677384 7.985926 9.492090 9.161425 10.183512 9.249732 9.735220 7.393394 7.505457 3.880758 7.400142 6.868665 4.864124 4.285970 0.000000 4.231929 3.455660 5.449739 5.598956 4.569533 8.084914 5.484217 4.184655 4.517904 6.733197 6.035429 3.380918 5.080051 3.306935 6.379343 5.962533 7.259426 4.940586 6.927784 5.056036 7.012229 6.164246 3.383805 2.144852 3.875314 1.084028 3.396830 2.154265 4.465584 4.266757 6.683290 7.472709 7.271005 6.896731 5.450644 6.536124 3.385367 7.100025 4.364186 7.793254 7.934107 6.546151 2.483520 4.958820 0.000000 4.324981 5.151064 7.174299 8.387352 4.518427 8.240200 8.000625 6.490140 7.391793 8.712327 8.931974 5.949662 7.614524 5.036753 7.733208 7.144823 7.907623 5.789748 8.158270 5.618185 8.019947 6.850127 3.384229 3.878987 2.147206 3.397731 1.084372 2.153660 6.031861 7.688036 8.249874 9.680583 8.996830 9.918685 8.712838 9.113620 6.581614 8.770999 5.078224 9.184511 8.969243 7.014516 4.962482 2.495209 4.295727 0.000000 3.588108 3.031532 6.771675 7.564837 5.249106 8.733957 6.763951 5.295422 6.186137 7.807849 7.364073 4.317664 6.801501 3.417615 7.683122 7.295996 8.175317 6.062809 8.388987 6.115976 8.419007 7.380730 3.859995 3.401556 3.400266 2.153437 2.152248 1.083044 5.243440 6.219022 7.643746 8.745470 8.082373 8.379455 6.922392 7.546741 4.656374 8.595845 5.268510 9.341900 9.396292 7.667713 4.303278 4.307782 2.482723 2.482483 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:2.9213,-.6049,1.8164;4.6872,-1.1974,-.448;-1.0995,1.9417,.3046;-1.5106,2.4227,-1.8592;-2.4078,-2.9813,-.1507;-2.8025,2.2315,3.1383;1.7024,3.1062,-.3751;1.7067,1.614,-.109;.75,2.1919,-1.1537;1.171,4.0132,.7178;2.8205,3.7345,-1.1851;2.8016,.739,-.5565;-.7139,2.2037,-.9704;3.3741,-.2159,.1736;-2.5219,1.916,.5523;-3.1622,.6182,.0844;-2.66,2.0955,2.0034;-2.4498,-.5749,.2017;-4.4491,.6358,-.4494;-3.0337,-1.7558,-.2491;-5.029,-.5617,-.8683;-4.3251,-1.7582,-.7774;-1.0185,-3.0632,-.1628;-.2609,-2.448,-1.1587;-.4218,-3.8557,.8121;1.1206,-2.6299,-1.1652;.9605,-4.039,.7872;1.7343,-3.4272,-.1979;1.2322,1.3291,.8211;1.012,2.0483,-2.1949;.418,3.5289,1.3385;.7314,4.9164,.2821;1.9974,4.3213,1.3658;2.4885,4.6933,-1.5946;3.1418,3.1086,-2.0189;3.6878,3.9232,-.5444;3.1865,.8751,-1.5609;-2.9988,2.7672,.0603;-1.4523,-.579,.6212;-4.9872,1.5718,-.5467;-6.029,-.5601,-1.2868;-4.7553,-2.6933,-1.1159;-.7466,-1.838,-1.9111;-1.041,-4.3192,1.5712;1.7169,-2.1518,-1.934;1.4312,-4.6559,1.5447;2.8085,-3.5646,-.2088; 0.1840606 0.1349112 0.0929919 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 -2050.97123442568 -2050.97123443 1 2.043989294794e+03 -1.063851383559e+04 3.633513140784e+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 4.5094 274.94 0.0545 0.000 105 111 0.10160 108 109 0.67890 -2050.80551527 2 Singlet-A 4.8854 253.78 0.0018 0.000 108 110 0.68662 108 111 0.11108 3 Singlet-A 4.9579 250.07 0.1410 0.000 107 110 0.10437 108 110 -0.11817 108 111 0.66425 4 Singlet-A 5.0199 246.98 0.0250 0.000 107 109 0.53527 107 110 -0.28043 107 112 0.15602 108 112 -0.15242 108 113 -0.14904 5 Singlet-A 5.0475 245.64 0.0778 0.000 104 111 0.11943 106 109 -0.13718 106 111 0.13484 107 109 0.17851 107 110 -0.15386 108 111 0.10026 108 112 0.44172 108 113 0.31633 108 114 0.12443 6 Singlet-A 5.1030 242.96 0.0682 0.000 107 109 0.41363 107 110 0.48848 107 112 -0.15310 107 113 0.12262 107 114 0.11950 7 Singlet-A 5.2050 238.20 0.0488 0.000 107 110 -0.21165 107 111 -0.10948 107 112 -0.39837 107 113 0.42815 107 114 -0.11770 107 115 -0.12774 108 113 0.15311 8 Singlet-A 5.2834 234.67 0.0135 0.000 104 109 -0.11962 104 111 -0.14512 105 109 -0.20040 105 111 0.12079 106 109 0.56982 108 112 0.14105 108 113 0.16853 9 Singlet-A 5.3310 232.57 0.0007 0.000 107 113 -0.10789 108 112 -0.45988 108 113 0.48012 108 114 0.10951 10 Singlet-A 5.3911 229.98 0.0016 0.000 104 109 -0.11292 106 109 0.11497 106 111 0.14587 107 111 0.21824 108 113 -0.21608 108 114 0.55728 PT36093.900S Tue Oct 8 03:26:26 2024 -101.57254 -101.57228 -19.19361 -19.17226 -19.13224 -14.33602 -10.32543 -10.29269 -10.28886 -10.24959 -10.24152 -10.23520 -10.21151 -10.20693 -10.20269 -10.20237 -10.20191 -10.18620 -10.18616 -10.18300 -10.18237 -10.18031 -10.17959 -10.17956 -10.17791 -10.17391 -10.16364 -10.16139 -9.48715 -9.48678 -7.25195 -7.25163 -7.24179 -7.24156 -7.24139 -7.24122 -1.13474 -1.08945 -1.04593 -0.93631 -0.92447 -0.89781 -0.88022 -0.86178 -0.84389 -0.81681 -0.77544 -0.77201 -0.75755 -0.75510 -0.74041 -0.72928 -0.69617 -0.67278 -0.64893 -0.63034 -0.61752 -0.60195 -0.59474 -0.58351 -0.56491 -0.55976 -0.54289 -0.51886 -0.51047 -0.50494 -0.49500 -0.49079 -0.48904 -0.48392 -0.47818 -0.46886 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0.21281 0.21682 0.21855 0.22101 0.22245 0.22377 0.22607 0.22691 0.22827 0.23070 0.23467 0.23575 0.23644 0.23996 0.24027 0.24327 0.24524 0.24657 0.24883 0.25004 0.25456 0.25760 0.25775 0.26252 0.26413 0.26793 0.26876 0.26938 0.27182 0.27338 0.27415 0.27526 0.27660 0.28109 0.28505 0.28825 0.29049 0.29192 0.29531 0.29931 0.30018 0.30526 0.30848 0.30968 0.31175 0.31590 0.31844 0.32401 0.32700 0.32841 0.33362 0.33404 0.33685 0.33907 0.34331 0.34906 0.34955 0.35479 0.35770 0.36103 0.36202 0.36270 0.37000 0.37240 0.37584 0.37906 0.38119 0.38560 0.39096 0.39525 0.40116 0.40733 0.41125 0.41322 0.42138 0.43014 0.44144 0.44433 0.45218 0.45983 0.46318 0.46851 0.47302 0.48467 0.48980 0.49411 0.49530 0.49948 0.50979 0.51554 0.51919 0.52653 0.53259 0.53361 0.54057 0.54508 0.55250 0.56284 0.56322 0.56814 0.57033 0.57485 0.57845 0.58317 0.58794 0.59352 0.59952 0.60157 0.60537 0.61052 0.61616 0.61989 0.62173 0.63250 0.63684 0.64253 0.64368 0.65120 0.65550 0.66002 0.66390 0.66454 0.66752 0.67100 0.67526 0.67988 0.68417 0.69043 0.69157 0.69251 0.70111 0.70323 0.70600 0.71041 0.71187 0.71597 0.72119 0.72471 0.72517 0.72595 0.73300 0.73943 0.74399 0.74852 0.75195 0.75744 0.76006 0.76259 0.76781 0.77042 0.77473 0.77873 0.77913 0.78877 0.79334 0.79860 0.80423 0.80997 0.81345 0.81516 0.82104 0.82500 0.83094 0.83641 0.83803 0.84452 0.84653 0.85282 0.85601 0.85909 0.86645 0.87319 0.87967 0.88858 0.89359 0.89664 0.90168 0.91252 0.91343 0.91828 0.92475 0.92801 0.93623 0.94245 0.94452 0.94985 0.95982 0.96039 0.96372 0.97433 0.98077 0.98747 0.99120 0.99347 0.99861 1.00771 1.01419 1.01570 1.02504 1.03334 1.03826 1.04463 1.04824 1.05036 1.05880 1.06507 1.06723 1.07819 1.08400 1.09472 1.09919 1.10435 1.10633 1.11167 1.12663 1.13077 1.13874 1.14412 1.15176 1.15847 1.17912 1.18630 1.19384 1.20490 1.20822 1.22283 1.23081 1.25081 1.25242 1.26944 1.28941 1.29920 1.30930 1.31831 1.32748 1.33216 1.34153 1.34778 1.36216 1.36366 1.37080 1.37545 1.39568 1.39858 1.41449 1.42940 1.43709 1.45486 1.46035 1.46730 1.47655 1.48599 1.49169 1.50413 1.50881 1.51345 1.51623 1.52054 1.52529 1.53091 1.53585 1.55061 1.55931 1.56566 1.57161 1.57263 1.57932 1.58414 1.59082 1.59663 1.60513 1.61408 1.62182 1.62518 1.62856 1.63752 1.65133 1.65869 1.66344 1.66481 1.67374 1.67928 1.68130 1.69354 1.69506 1.69782 1.71298 1.72053 1.72187 1.73279 1.73697 1.73826 1.75183 1.75632 1.76212 1.76557 1.77370 1.78573 1.79918 1.80566 1.81465 1.81538 1.82295 1.82496 1.84103 1.85349 1.85720 1.85871 1.86733 1.87991 1.88935 1.90503 1.91722 1.91914 1.92275 1.93082 1.94002 1.94538 1.94638 1.95745 1.96137 1.97529 1.97686 1.98506 1.99127 2.00013 2.00440 2.00904 2.01570 2.02672 2.02974 2.03615 2.04647 2.04963 2.05037 2.05927 2.06856 2.08198 2.08762 2.09762 2.09910 2.10017 2.11106 2.11480 2.12468 2.13728 2.16306 2.18532 2.20063 2.21544 2.21904 2.23481 2.24130 2.25397 2.26047 2.27495 2.28698 2.30911 2.31579 2.33306 2.34033 2.34559 2.34984 2.35698 2.37075 2.39130 2.40043 2.41201 2.41553 2.42017 2.44032 2.45200 2.45847 2.47784 2.48175 2.49056 2.50354 2.51079 2.51481 2.52853 2.53227 2.54958 2.56481 2.57536 2.59871 2.61628 2.62100 2.62921 2.63167 2.64646 2.65300 2.66116 2.66549 2.67175 2.68486 2.69507 2.71428 2.72004 2.72252 2.72714 2.73573 2.74225 2.75125 2.75946 2.76306 2.76815 2.77502 2.78645 2.78871 2.79367 2.79849 2.80648 2.80924 2.81486 2.82465 2.82861 2.83141 2.84336 2.85370 2.86168 2.86847 2.87408 2.88321 2.89330 2.90203 2.90669 2.91853 2.92213 2.92901 2.94509 2.94530 2.95486 2.97088 2.98314 2.99730 3.00257 3.00615 3.02138 3.03960 3.05048 3.06626 3.08134 3.09930 3.10571 3.11004 3.11748 3.12279 3.14788 3.15434 3.16271 3.17315 3.18048 3.18816 3.19143 3.21894 3.22908 3.25404 3.27002 3.27944 3.30993 3.34732 3.36123 3.36875 3.38387 3.39703 3.40472 3.41223 3.45609 3.46871 3.53147 3.54659 3.55647 3.57967 3.59449 3.62194 3.65445 3.65941 3.68911 3.70470 3.71827 3.72569 3.78929 3.80791 3.83095 3.84014 3.85722 3.90190 3.96684 3.97310 3.99699 4.01553 4.02709 4.04199 4.08370 4.10525 4.14761 4.15588 4.16649 4.18120 4.18460 4.23216 4.25232 4.31513 4.33376 4.53778 4.56158 4.63145 4.84350 4.85469 5.12537 5.14721 5.14901 5.24919 5.42406 5.43631 5.65841 5.88414 5.89762 9.79400 9.82142 23.53100 23.60259 23.62718 23.77365 23.79733 23.87175 23.89103 23.94757 23.96108 23.96543 23.96999 23.98366 23.99457 24.01331 24.07179 24.07839 24.09013 24.10064 24.18190 24.18822 24.19673 24.35736 25.93808 25.98368 26.08175 26.14438 26.63339 26.69803 35.87952 49.92719 49.98242 50.02362 215.79167 215.82346 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 0.156828 0.142677 0.137972 -0.242591 0.004892 -0.318095 0.491509 0.472340 -0.226272 -0.522932 -0.486283 -1.785978 -0.439612 0.507379 0.545742 1.159178 -0.501264 0.874277 -0.426428 -1.438261 -0.300870 -0.340239 -0.570242 -0.006658 -0.149599 0.308834 -0.139160 -0.230312 0.199460 0.201323 0.158190 0.164421 0.164507 0.169490 0.149801 0.169426 0.196731 0.242532 0.199107 0.155366 0.169034 0.165013 0.167353 0.160616 0.156556 0.163495 0.170747 -0.00000 2.0482 2.0179 -3.8235 4.7839 -171.6939 -173.6180 -196.2277 8.5157 4.6398 -8.9419 8.8193 6.8952 -15.7145 8.5157 4.6398 -8.9419 -76.3617 50.7276 -54.3242 47.4154 13.4151 -75.5431 78.6781 -56.4071 14.6771 2.7425 -7928.0108 -6055.3890 -1793.9195 9.8865 241.5813 -3.7162 -193.2591 157.7934 -160.8310 -2307.1353 -1799.1239 -1376.8800 -39.2837 54.3082 159.5539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cypermethrin-zeta CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9712344 RMSD=5.620e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8120355815 0.586428936 -2.0816723073 0 -4.8245719337 0.5020390539 0.0489586788 0 1.7207732435 1.5039320482 -0.1976298121 0 2.12170358 1.6849897412 2.0134508756 0 1.2477747397 -3.5869061839 -0.0772160244 0 3.6106075392 1.3600393738 -2.9218977217 0 -0.5597728867 3.5164962149 0.4487218105 0 -1.0516231659 2.1349655429 0.0651348377 0 -0.0293636491 2.2862844101 1.1934050118 0 0.3210247298 4.2494268827 -0.5443888511 0 -1.4511449549 4.4408064317 1.2561221661 0 -2.4061704171 1.6638196776 0.3933884544 0 1.3606411955 1.8059201629 1.0760041066 0 -3.2172717961 1.0086047556 -0.4345699428 0 3.0635942268 1.0066033146 -0.3839239118 0 3.1922912423 -0.4575285905 0.0072927119 0 3.3532192833 1.2138642542 -1.8086931907 0 2.1273771258 -1.3245126511 -0.2354966445 0 4.3692603761 -0.9143617124 0.5967344758 0 2.2439401871 -2.6586642012 0.1454411346 0 4.4786672558 -2.2608841455 0.9443335106 0 3.4186857792 -3.1354973816 0.7280900602 0 -0.0843125867 -3.1877111335 -0.1326990493 0 -0.6545833027 -2.4103520155 0.8747141156 0 -0.8462709126 -3.6677371544 -1.1926334779 0 -2.0129827391 -2.1072764658 0.8061291882 0 -2.2071210167 -3.3668324622 -1.2429916481 0 -2.792981287 -2.5864815926 -0.2473563366 0 -0.6394045144 1.7604636929 -0.8628763485 0 -0.395073972 2.1795090522 2.2073530933 0 0.9058435754 3.5740345474 -1.1679823095 0 1.0100128344 4.919366455 -0.0195862968 0 -0.3054973695 4.860366992 -1.2015794191 0 -0.8425142016 5.2012900423 1.7546117577 0 -2.0218873054 3.914772049 2.0227540351 0 -2.1571054514 4.9534900523 0.5949683533 0 -2.7898268505 1.8636188501 1.3875346095 0 3.7659934482 1.6115507273 0.1945297157 0 1.218659704 -0.9611695225 -0.6973843791 0 5.1848860321 -0.2273652552 0.7914817784 0 5.388793988 -2.6273383536 1.4051937225 0 3.4821211399 -4.1798981238 1.0098175746 0 -0.0434217836 -2.0499645155 1.6937003273 0 -0.3705135515 -4.2695324095 -1.9581577009 0 -2.4628216761 -1.5002173953 1.5834578788 0 -2.8061370284 -3.7385225623 -2.0669384531 0 -3.8482386299 -2.347340113 -0.2945507523 Gaussian 16 8-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:-2.812,.5864,-2.0817;-4.8246,.502,.049;1.7208,1.5039,-.1976;2.1217,1.685,2.0135;1.2478,-3.5869,-.0772;3.6106,1.36,-2.9219;-.5598,3.5165,.4487;-1.0516,2.135,.0651;-.0294,2.2863,1.1934;.321,4.2494,-.5444;-1.4511,4.4408,1.2561;-2.4062,1.6638,.3934;1.3606,1.8059,1.076;-3.2173,1.0086,-.4346;3.0636,1.0066,-.3839;3.1923,-.4575,.0073;3.3532,1.2139,-1.8087;2.1274,-1.3245,-.2355;4.3693,-.9144,.5967;2.2439,-2.6587,.1454;4.4787,-2.2609,.9443;3.4187,-3.1355,.7281;-.0843,-3.1877,-.1327;-.6546,-2.4104,.8747;-.8463,-3.6677,-1.1926;-2.013,-2.1073,.8061;-2.2071,-3.3668,-1.243;-2.793,-2.5865,-.2474;-.6394,1.7605,-.8629;-.3951,2.1795,2.2074;.9058,3.574,-1.168;1.01,4.9194,-.0196;-.3055,4.8604,-1.2016;-.8425,5.2013,1.7546;-2.0219,3.9148,2.0228;-2.1571,4.9535,.595;-2.7898,1.8636,1.3875;3.766,1.6116,.1945;1.2187,-.9612,-.6974;5.1849,-.2274,.7915;5.3888,-2.6273,1.4052;3.4821,-4.1799,1.0098;-.0434,-2.05,1.6937;-.3705,-4.2695,-1.9582;-2.4628,-1.5002,1.5835;-2.8061,-3.7385,-2.0669;-3.8482,-2.3473,-.2946; 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 CONF16 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 2910.0979222707 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 -0.0585186978 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.932066 0.000000 4.993775 6.626171 0.000000 6.505279 7.315008 2.254419 0.000000 6.157648 7.321802 5.114182 5.738251 0.000000 6.523404 8.984120 3.318707 5.165278 6.176363 0.000000 4.478937 5.237869 3.109514 3.604596 7.348617 5.779572 0.000000 3.178962 4.111186 2.855421 3.750789 6.168250 5.590999 1.515811 0.000000 4.621569 5.242834 2.368551 2.379311 6.143283 5.571628 1.532745 1.530002 0.000000 5.059334 6.393132 3.101174 4.044914 7.904760 4.982215 1.516331 2.593574 2.645114 0.000000 5.277227 5.324579 4.560668 4.575294 8.573571 7.250401 1.516835 2.625828 2.582123 2.533585 0.000000 2.729729 2.705001 4.172113 4.809022 6.414274 6.876411 2.616229 1.471233 2.583931 3.873291 3.060725 0.000000 5.373017 6.404045 1.357584 1.213526 5.515907 4.609162 2.647177 2.636123 1.475346 3.110820 3.857617 3.830800 0.000000 1.747969 1.753232 4.968478 5.912272 6.417403 7.275317 3.759258 2.491672 3.800727 4.799430 4.213983 1.331430 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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:2.9213,-.6049,1.8164;4.6872,-1.1974,-.448;-1.0995,1.9417,.3046;-1.5106,2.4227,-1.8592;-2.4078,-2.9813,-.1507;-2.8025,2.2315,3.1383;1.7024,3.1062,-.3751;1.7067,1.614,-.109;.75,2.1919,-1.1537;1.171,4.0132,.7178;2.8205,3.7345,-1.1851;2.8016,.739,-.5565;-.7139,2.2037,-.9704;3.3741,-.2159,.1736;-2.5219,1.916,.5523;-3.1622,.6182,.0844;-2.66,2.0955,2.0034;-2.4498,-.5749,.2017;-4.4491,.6358,-.4494;-3.0337,-1.7558,-.2491;-5.029,-.5617,-.8683;-4.3251,-1.7582,-.7774;-1.0185,-3.0632,-.1628;-.2609,-2.448,-1.1587;-.4218,-3.8557,.8121;1.1206,-2.6299,-1.1652;.9605,-4.039,.7872;1.7343,-3.4272,-.1979;1.2322,1.3291,.8211;1.012,2.0483,-2.1949;.418,3.5289,1.3385;.7314,4.9164,.2821;1.9974,4.3213,1.3658;2.4885,4.6933,-1.5946;3.1418,3.1086,-2.0189;3.6878,3.9232,-.5444;3.1865,.8751,-1.5609;-2.9988,2.7672,.0603;-1.4523,-.579,.6212;-4.9872,1.5718,-.5467;-6.029,-.5601,-1.2868;-4.7553,-2.6933,-1.1159;-.7466,-1.838,-1.9111;-1.041,-4.3192,1.5712;1.7169,-2.1518,-1.934;1.4312,-4.6559,1.5447;2.8085,-3.5646,-.2088; 0.1840606 0.1349112 0.0929919 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 -2050.97657623887 -2051.05964961750 -0.083073378629 -2051.05933168142 0.000317936082 -2051.06018274000 -0.000851058584 -2051.06022669614 -0.000043956140 -2051.06023159914 -0.000004903000 -2051.06023261599 -0.000001016851 -2051.06023269877 -0.000000082777 -2051.06023271512 -0.000000016345 -2051.06023271571 -0.000000000597 -2051.06023271591 -0.000000000194 -2051.06023271605 -0.000000000143 -2051.06023272 12 2.043608751553e+03 -1.063864796587e+04 3.633938816014e+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. PT34307.300S Tue Oct 8 04:38:10 2024 -101.57040 -101.57013 -19.19257 -19.17169 -19.13035 -14.33379 -10.32189 -10.29023 -10.28651 -10.24744 -10.23951 -10.23342 -10.21039 -10.20512 -10.20100 -10.20065 -10.20017 -10.18458 -10.18432 -10.18120 -10.18055 -10.17873 -10.17817 -10.17788 -10.17625 -10.17235 -10.16240 -10.16026 -9.48498 -9.48458 -7.24902 -7.24868 -7.24006 -7.23980 -7.23962 -7.23943 -1.13061 -1.08623 -1.04192 -0.93240 -0.92050 -0.89564 -0.87789 -0.85976 -0.84083 -0.81427 -0.77336 -0.76986 -0.75574 -0.75335 -0.73890 -0.72748 -0.69551 -0.67090 -0.64681 -0.62845 -0.61593 -0.59995 -0.59309 -0.58169 -0.56333 -0.55795 -0.54109 -0.51741 -0.50886 -0.50322 -0.49356 -0.48920 -0.48742 -0.48212 -0.47666 -0.46716 -0.45487 -0.44694 -0.44133 -0.44110 -0.42993 -0.42774 -0.41949 -0.41593 -0.41017 -0.40693 -0.40264 -0.39760 -0.39279 -0.38687 -0.38417 -0.38096 -0.37484 -0.37050 -0.36618 -0.36324 -0.35995 -0.35154 -0.35019 -0.34474 -0.33921 -0.33655 -0.33336 -0.33036 -0.32162 -0.30679 -0.29272 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0.64284 0.64421 0.65269 0.65500 0.65847 0.66237 0.66486 0.66667 0.66993 0.67318 0.67658 0.67990 0.68276 0.68459 0.68690 0.69011 0.69803 0.70207 0.70473 0.70632 0.70755 0.71338 0.71515 0.71944 0.72450 0.72749 0.73142 0.73470 0.73879 0.74145 0.74731 0.74836 0.75072 0.75364 0.75950 0.76106 0.76279 0.76575 0.77862 0.78191 0.78387 0.78535 0.79220 0.79417 0.79558 0.80021 0.80276 0.80884 0.81270 0.81624 0.82213 0.82340 0.82848 0.82970 0.83629 0.83930 0.84216 0.84571 0.84780 0.85625 0.85763 0.86676 0.87216 0.87805 0.87916 0.88207 0.88722 0.89333 0.89777 0.90135 0.90857 0.91410 0.91722 0.92185 0.92734 0.92751 0.93599 0.94187 0.94689 0.95450 0.95976 0.96809 0.97046 0.97314 0.97540 0.97885 0.98566 0.98818 0.99727 1.00235 1.00592 1.01311 1.01451 1.01823 1.02634 1.02981 1.03814 1.04414 1.05116 1.05249 1.06016 1.06256 1.06659 1.07201 1.08145 1.08441 1.08701 1.09018 1.09181 1.09760 1.10376 1.10623 1.11158 1.11405 1.12272 1.13029 1.13109 1.13379 1.14101 1.14215 1.14518 1.14787 1.15329 1.16225 1.16493 1.16702 1.17264 1.17526 1.17702 1.18020 1.18078 1.18658 1.18868 1.19219 1.19330 1.19807 1.20351 1.20978 1.21067 1.21535 1.21617 1.21977 1.22407 1.22638 1.23113 1.23391 1.23705 1.24064 1.24253 1.24756 1.25211 1.25550 1.25860 1.26269 1.26463 1.27239 1.27390 1.27943 1.28492 1.28995 1.29417 1.29642 1.29977 1.30170 1.30795 1.31227 1.31584 1.31766 1.32134 1.32359 1.32960 1.33142 1.33890 1.34115 1.34491 1.34692 1.35376 1.35550 1.35734 1.35947 1.36267 1.36611 1.37106 1.37531 1.37933 1.38271 1.38702 1.38916 1.39328 1.39526 1.39931 1.40095 1.40328 1.40668 1.40992 1.41441 1.41468 1.42100 1.42216 1.42876 1.43280 1.43451 1.43934 1.44243 1.44468 1.45193 1.45619 1.46010 1.46294 1.46814 1.47086 1.47354 1.48032 1.48439 1.48792 1.48925 1.49289 1.49768 1.50727 1.51329 1.51753 1.52157 1.52278 1.53238 1.53450 1.53883 1.54399 1.55384 1.55868 1.56240 1.56568 1.57677 1.57766 1.58364 1.58710 1.58854 1.59954 1.60430 1.61139 1.61243 1.61521 1.62251 1.62861 1.63149 1.64220 1.65119 1.65273 1.65713 1.66095 1.66504 1.67543 1.67733 1.68086 1.69266 1.70134 1.70326 1.70949 1.71301 1.72383 1.72885 1.73444 1.75026 1.75266 1.75521 1.76742 1.77113 1.77540 1.78285 1.79335 1.79625 1.80737 1.81271 1.82281 1.82828 1.83074 1.83221 1.84313 1.84733 1.85534 1.86310 1.86667 1.87213 1.87457 1.88433 1.89020 1.90018 1.90225 1.91435 1.92704 1.93561 1.94050 1.95335 1.95527 1.96645 1.97567 1.97797 1.98034 1.98437 1.99963 2.00382 2.00990 2.01832 2.03269 2.03715 2.04571 2.04961 2.05087 2.05475 2.06154 2.06757 2.07040 2.08100 2.08213 2.08721 2.09361 2.10002 2.10148 2.11007 2.11687 2.12192 2.12821 2.13299 2.13921 2.14409 2.15112 2.15552 2.16765 2.17746 2.17897 2.18958 2.19792 2.20599 2.20862 2.21654 2.22299 2.23156 2.24584 2.24852 2.26041 2.26640 2.28294 2.28896 2.29288 2.29859 2.30493 2.31601 2.33585 2.33826 2.34731 2.36210 2.36875 2.37556 2.38661 2.39094 2.40011 2.40615 2.41465 2.41977 2.42488 2.42820 2.43839 2.44008 2.44945 2.45083 2.45837 2.46818 2.47717 2.48122 2.48527 2.49511 2.49909 2.51253 2.51750 2.53284 2.54063 2.54753 2.54912 2.56225 2.58891 2.60124 2.61884 2.62140 2.64517 2.65078 2.65389 2.66864 2.67419 2.68961 2.70002 2.70725 2.73371 2.74151 2.75457 2.76927 2.77312 2.79107 2.79665 2.79764 2.80822 2.81137 2.82192 2.82402 2.82698 2.83164 2.83728 2.84427 2.84774 2.85046 2.86363 2.86996 2.87751 2.88068 2.89004 2.89406 2.89803 2.90057 2.90619 2.90726 2.91020 2.91834 2.92229 2.92715 2.92960 2.93334 2.94308 2.94827 2.95247 2.95912 2.96688 2.96797 2.97433 2.98151 2.99023 2.99334 3.00089 3.00508 3.00973 3.01374 3.01574 3.02467 3.02978 3.04047 3.04387 3.04529 3.05573 3.06005 3.06259 3.06857 3.07206 3.08753 3.08920 3.09520 3.10241 3.10448 3.12138 3.12390 3.13017 3.13448 3.14491 3.15128 3.16407 3.17093 3.17754 3.18485 3.18834 3.19794 3.20113 3.20608 3.21378 3.21801 3.22490 3.23275 3.24068 3.24463 3.24782 3.25282 3.25711 3.26718 3.26765 3.27331 3.27667 3.28401 3.28926 3.29941 3.30295 3.30816 3.31323 3.31837 3.32036 3.32400 3.33806 3.34056 3.35480 3.35949 3.36574 3.37312 3.37682 3.38299 3.39279 3.39990 3.40062 3.40918 3.41378 3.41944 3.42262 3.43040 3.43738 3.44107 3.44991 3.46097 3.46479 3.47487 3.48158 3.48983 3.50050 3.50783 3.51934 3.52577 3.53019 3.53730 3.54108 3.54434 3.55321 3.56223 3.57044 3.57342 3.58695 3.59210 3.59837 3.60552 3.61215 3.62172 3.63260 3.63694 3.63999 3.64296 3.64722 3.65685 3.66282 3.66814 3.67813 3.68140 3.68436 3.69185 3.69877 3.70115 3.71451 3.72146 3.72683 3.73740 3.74913 3.75029 3.76241 3.76657 3.77307 3.78349 3.78552 3.79742 3.80900 3.81511 3.81557 3.82254 3.83843 3.84422 3.84904 3.85257 3.86533 3.86825 3.88883 3.89565 3.90341 3.91995 3.93073 3.93921 3.95651 3.97651 3.98305 4.00196 4.00373 4.00981 4.01708 4.03621 4.05853 4.07010 4.07555 4.10878 4.12749 4.14003 4.16900 4.18601 4.18935 4.19078 4.19775 4.21220 4.21502 4.22703 4.22927 4.24412 4.24523 4.26359 4.27353 4.27932 4.28435 4.29786 4.30025 4.30517 4.31723 4.33446 4.33857 4.34053 4.34692 4.34889 4.35892 4.36320 4.36481 4.37023 4.37516 4.37884 4.38804 4.38971 4.40020 4.40227 4.40718 4.41477 4.41689 4.42278 4.43246 4.43864 4.45901 4.46126 4.46847 4.47114 4.47699 4.48813 4.49268 4.50402 4.50773 4.51946 4.51998 4.53100 4.53982 4.54494 4.55224 4.56107 4.56620 4.57191 4.57855 4.58439 4.59267 4.60106 4.60791 4.61861 4.62764 4.63223 4.64414 4.65543 4.67010 4.70147 4.70734 4.71437 4.73852 4.74575 4.75398 4.76474 4.77723 4.78509 4.79247 4.81633 4.82286 4.83584 4.85665 4.87065 4.88217 4.89421 4.91891 4.94035 4.96638 4.99022 4.99133 4.99594 5.02157 5.08722 5.10001 5.12997 5.15747 5.17642 5.18497 5.19448 5.20640 5.21963 5.23287 5.23740 5.25063 5.26346 5.27910 5.29475 5.30587 5.31653 5.32666 5.34245 5.35534 5.37912 5.40683 5.44050 5.45195 5.46899 5.47554 5.50014 5.52517 5.54066 5.56040 5.56908 5.57852 5.60412 5.63331 5.65291 5.65794 5.68224 5.70471 5.71579 5.74473 5.75659 5.78575 5.79114 5.79447 5.80276 5.81150 5.82828 5.85225 5.86772 5.87213 5.88466 5.90381 5.92671 5.94106 5.94741 5.94986 5.97698 5.98235 6.00434 6.01191 6.01460 6.02630 6.10461 6.14452 6.20754 6.22157 6.30139 6.34239 6.47341 6.53767 6.61333 6.65815 6.69167 6.76898 6.85986 6.91998 7.05143 7.06453 7.09869 7.10296 7.10764 7.11208 7.13491 7.14420 7.15982 7.17958 7.18793 7.19228 7.20713 7.22315 7.23450 7.24583 7.25315 7.25769 7.26405 7.28731 7.29772 7.30181 7.30962 7.31391 7.32542 7.33081 7.33792 7.35059 7.36010 7.36759 7.37289 7.37520 7.39988 7.42178 7.44126 7.44748 7.45438 7.46090 7.46514 7.46748 7.48104 7.48851 7.49938 7.50875 7.51666 7.53474 7.56306 7.57134 7.58649 7.60203 7.62914 7.63646 7.64290 7.65171 7.65903 7.69541 7.69824 7.70072 7.71077 7.72176 7.74710 7.77008 7.81126 7.83571 7.86997 7.87209 7.90479 7.91270 7.91485 7.94681 7.95482 7.95568 7.96283 7.97638 7.97930 7.98427 8.01260 8.02283 8.02638 8.05301 8.06079 8.10494 8.11112 8.12314 8.13071 8.16756 8.19950 8.22741 8.25692 8.27190 8.28520 8.29757 8.30814 8.32019 8.33986 8.37295 8.41411 8.46484 8.46832 8.49629 8.51054 8.59100 8.60320 8.61623 8.71161 8.72181 8.73743 8.86586 9.04108 9.38399 9.40107 10.06146 10.08075 10.19855 10.20229 10.89084 10.90106 11.18202 14.41829 14.45557 14.47226 14.48294 14.49259 14.50096 14.58420 14.62535 14.68831 14.81082 14.97218 15.08056 15.10820 15.11159 15.24364 23.97833 24.08224 24.09801 24.33679 24.45180 24.57926 24.61713 24.66403 24.75115 24.96985 24.97341 24.97944 24.99377 25.15587 25.25994 25.38547 25.39519 25.40707 25.41342 25.71899 25.80245 25.81127 26.19554 26.30734 26.62739 26.71022 27.86826 28.42169 37.01792 50.25106 50.29442 50.50927 216.08289 216.11670 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 -0.844430 -0.754962 -0.379626 -0.769279 -0.804446 -1.148381 0.265251 0.395105 -0.316737 -0.484048 -0.474078 0.256201 0.680456 0.462421 0.842538 1.068678 0.726684 -0.591585 -0.810255 0.466871 -0.052326 -0.520846 0.552641 -0.282383 -0.419566 0.249529 -0.132363 -0.266311 0.176173 0.150689 0.181616 0.158881 0.151567 0.153197 0.163122 0.158018 0.179613 0.182010 0.190657 0.159459 0.155745 0.159644 0.168258 0.160600 0.131688 0.154483 0.149828 -0.00000 2.0454 1.8631 -3.7707 4.6769 -171.6202 -172.9790 -195.8455 9.0612 4.8390 -8.8360 8.5280 7.1692 -15.6972 9.0612 4.8390 -8.8360 -72.8980 47.9226 -54.3495 46.1207 11.8889 -73.8621 78.3692 -56.2748 13.7516 3.1887 -7923.3767 -6041.0741 -1791.6524 14.9077 240.8637 2.7816 -189.2874 159.5551 -160.0870 -2303.2029 -1795.3745 -1375.5277 -40.5119 55.0934 158.4607 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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-CIBELES19 APULGAR 2024-10-08T00:00:00.000 0 Single Point Cypermethrin-zeta CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0602327 RMSD=5.448e-09 Dipole=-0.6079109,0.8749157,1.5002224 Quadrupole=1.0873385,9.1360712,-10.2234096,-6.2060783,6.1309962,5.7620557 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.8120355815 0.586428936 -2.0816723073 0 -4.8245719337 0.5020390539 0.0489586788 0 1.7207732435 1.5039320482 -0.1976298121 0 2.12170358 1.6849897412 2.0134508756 0 1.2477747397 -3.5869061839 -0.0772160244 0 3.6106075392 1.3600393738 -2.9218977217 0 -0.5597728867 3.5164962149 0.4487218105 0 -1.0516231659 2.1349655429 0.0651348377 0 -0.0293636491 2.2862844101 1.1934050118 0 0.3210247298 4.2494268827 -0.5443888511 0 -1.4511449549 4.4408064317 1.2561221661 0 -2.4061704171 1.6638196776 0.3933884544 0 1.3606411955 1.8059201629 1.0760041066 0 -3.2172717961 1.0086047556 -0.4345699428 0 3.0635942268 1.0066033146 -0.3839239118 0 3.1922912423 -0.4575285905 0.0072927119 0 3.3532192833 1.2138642542 -1.8086931907 0 2.1273771258 -1.3245126511 -0.2354966445 0 4.3692603761 -0.9143617124 0.5967344758 0 2.2439401871 -2.6586642012 0.1454411346 0 4.4786672558 -2.2608841455 0.9443335106 0 3.4186857792 -3.1354973816 0.7280900602 0 -0.0843125867 -3.1877111335 -0.1326990493 0 -0.6545833027 -2.4103520155 0.8747141156 0 -0.8462709126 -3.6677371544 -1.1926334779 0 -2.0129827391 -2.1072764658 0.8061291882 0 -2.2071210167 -3.3668324622 -1.2429916481 0 -2.792981287 -2.5864815926 -0.2473563366 0 -0.6394045144 1.7604636929 -0.8628763485 0 -0.395073972 2.1795090522 2.2073530933 0 0.9058435754 3.5740345474 -1.1679823095 0 1.0100128344 4.919366455 -0.0195862968 0 -0.3054973695 4.860366992 -1.2015794191 0 -0.8425142016 5.2012900423 1.7546117577 0 -2.0218873054 3.914772049 2.0227540351 0 -2.1571054514 4.9534900523 0.5949683533 0 -2.7898268505 1.8636188501 1.3875346095 0 3.7659934482 1.6115507273 0.1945297157 0 1.218659704 -0.9611695225 -0.6973843791 0 5.1848860321 -0.2273652552 0.7914817784 0 5.388793988 -2.6273383536 1.4051937225 0 3.4821211399 -4.1798981238 1.0098175746 0 -0.0434217836 -2.0499645155 1.6937003273 0 -0.3705135515 -4.2695324095 -1.9581577009 0 -2.4628216761 -1.5002173953 1.5834578788 0 -2.8061370284 -3.7385225623 -2.0669384531 0 -3.8482386299 -2.347340113 -0.2945507523