Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF142 octanol EM64L-G16RevC.01 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2095,1.8483,2.2436;-2.1904,.6155,-1.9685;-2.6257,-2.9083,-2.011;-.7902,-1.4452,1.2421;-4.4923,-1.7496,-1.6195;-1.0941,1.0055,-1.2649;-3.6226,.8636,.0183;-3.3326,-.3832,.5894;-3.3428,1.2196,-1.42;-4.2353,1.8402,.7995;-3.6696,-.6038,1.9256;-2.6626,-1.4752,-.1553;-4.5706,1.606,2.1233;-4.2846,.3741,2.6909;-3.3554,-2.0388,-1.3152;-1.4582,-1.9482,.2136;3.5448,.7756,-.1764;-.0087,.423,-1.6117;2.3917,.4004,-.9911;1.1391,.8419,-.8183;3.4321,1.4667,1.0344;4.824,.4194,-.6088;.1475,-.5932,-2.6972;4.5501,1.8001,1.7763;5.9542,.7483,.1218;5.8077,1.4391,1.313;-3.2317,-3.5125,-3.1497;.4574,-2.0616,1.5393;-4.1632,.8933,-2.0622;-3.2755,2.3083,-1.5155;-4.4443,2.8095,.3614;-3.4565,-1.5687,2.3688;-5.0434,2.3849,2.7076;-4.5361,.1734,3.7244;-.9843,-2.7687,-.3179;2.6076,-.2936,-1.7971;.9094,1.5605,-.0388;2.4599,1.7432,1.4213;4.9415,-.1232,-1.5391;-.8008,-.9365,-3.0997;.726,-.1733,-3.5229;.6959,-1.4627,-2.3346;4.439,2.3309,2.7124;6.9349,.4654,-.2366;-2.4737,-4.1623,-3.5796;-3.5253,-2.769,-3.8914;-4.1008,-4.1122,-2.8767;.3408,-3.1338,1.7088;.8301,-1.5993,2.4501;1.1816,-1.8998,.7389; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605264/Gau-29649.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605264/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octanol/C #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 enoxystrobin CONF142 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 48 49 50 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 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 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 -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 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7316 1.3598 1.4121 1.3314 1.4244 1.3256 1.423 1.2119 1.2797 1.4018 1.5079 1.3925 1.3955 1.4819 1.0917 1.0949 1.3856 1.0841 1.3857 1.083 1.4639 1.3454 1.3862 1.0825 1.0824 1.0865 1.4609 1.3987 1.3965 1.4568 1.4952 1.3393 1.0852 1.0848 1.3826 1.0823 1.3855 1.0833 1.0859 1.0921 1.0901 1.388 1.0819 1.3847 1.0817 1.087 1.0905 1.0907 1.0918 1.0873 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.5262 117.4941 116.0737 114.3957 124.0705 119.093 116.8196 118.7321 122.9713 118.2891 114.8947 104.89 109.9638 110.5499 109.2243 106.9813 121.5949 119.0216 119.3805 121.6326 119.0224 119.3394 117.8973 121.7327 120.3694 119.4403 119.9877 120.5695 119.5057 119.9745 120.5197 122.5963 113.9596 123.4436 122.0352 116.5089 121.4556 123.0997 119.001 117.895 112.9444 126.4899 120.565 125.5591 114.9188 119.5217 124.8743 114.513 120.6115 121.2368 120.5338 118.2244 121.5621 119.5391 118.8982 113.1255 110.0531 110.6826 107.6923 108.0891 106.9608 119.3929 119.9786 120.6269 119.062 120.1817 120.7561 119.5141 119.637 120.8474 105.8457 111.659 111.847 109.0485 109.0233 109.3061 111.362 106.9361 111.3682 108.9137 109.2871 108.8917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.3462 -60.8122 177.5991 62.8834 -0.3037 179.4457 178.8946 60.3562 -62.4957 178.6019 -1.1745 -56.1363 -175.0139 66.1317 -178.6979 0.9989 -178.4244 2.5931 0.0308 -178.9516 -33.4375 85.02 -157.5249 148.075 -93.4674 23.9876 -0.3522 179.0066 178.214 -2.4272 0.2679 179.4 179.2984 -1.5694 -63.3176 116.9524 117.6957 -62.0343 0.3743 179.8044 -178.9822 0.4479 -0.249 179.8688 -179.3785 0.7393 173.0392 -7.2139 -7.227 172.5199 -1.6043 178.1611 178.6723 -1.5623 -0.0717 179.8098 -179.4985 0.3831 11.6212 -168.61 -169.145 10.6238 179.8548 0.6873 0.613 -178.5545 179.985 0.2583 -0.7413 179.5321 -178.9332 1.467 1.3498 -178.25 -9.1369 111.372 -130.6107 170.5389 -68.9522 49.0651 -177.8171 1.7598 2.4239 -177.9992 -0.1742 -179.7164 179.012 -0.5303 0.4247 -179.6992 -179.847 0.0292 -179.7053 -0.1623 -0.166 179.3769 179.582 0.0397 -0.2933 -179.8357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2687.5307595928 50 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.55D-07 NBFU= 751 Berny optimization. local minimum Step number 25 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00166 0.00282 0.00836 0.00947 0.01298 0.01354 0.01463 0.01576 0.01682 0.01843 0.01868 0.02024 0.02103 0.02124 0.02149 0.02201 0.02211 0.02217 0.02223 0.02230 0.02250 0.02259 0.02267 0.02274 0.02277 0.02281 0.02284 0.02291 0.02317 0.02655 0.02772 0.02905 0.03195 0.03745 0.04016 0.05888 0.06848 0.07136 0.07363 0.07579 0.08463 0.09636 0.10208 0.10339 0.10732 0.10741 0.12292 0.14851 0.15077 0.15816 0.15974 0.15989 0.15997 0.15999 0.15999 0.15999 0.16000 0.16001 0.16003 0.16009 0.16015 0.16019 0.16031 0.16061 0.16084 0.16125 0.16172 0.16209 0.21485 0.21997 0.22011 0.22044 0.22314 0.22523 0.22706 0.23329 0.24263 0.24530 0.24719 0.24820 0.24985 0.25015 0.25044 0.25125 0.25335 0.25510 0.25904 0.26378 0.27008 0.30305 0.30861 0.31881 0.33029 0.34224 0.34441 0.34565 0.34623 0.34699 0.34741 0.34763 0.34845 0.35113 0.35157 0.35183 0.35259 0.35318 0.35392 0.35481 0.35514 0.35597 0.35659 0.35700 0.35711 0.35726 0.35776 0.35816 0.36909 0.37430 0.38673 0.39486 0.41655 0.42683 0.42819 0.42936 0.43222 0.43958 0.46207 0.46597 0.47161 0.47430 0.47692 0.48063 0.48161 0.48347 0.49684 0.55483 0.57014 0.58210 0.59450 0.60501 0.79690 0.98336 1.13049 -1.96967914e-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 R50 R51 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 3.33707 2.63827 2.70871 2.55399 2.72574 2.52888 2.72624 2.30977 2.44256 2.66284 2.86452 2.64450 2.64990 2.81556 2.06453 2.06808 2.63063 2.05162 2.62920 2.04910 2.77303 2.55432 2.63312 2.04963 2.04950 2.05080 2.76784 2.65940 2.65591 2.75671 2.84006 2.54419 2.05270 2.05121 2.62421 2.04699 2.63007 2.05032 2.05295 2.06740 2.06539 2.63376 2.04653 2.62654 2.04635 2.05734 2.06275 2.06290 2.06622 2.05709 2.06400 1.92134 2.03276 2.02617 1.97440 2.16742 2.07657 2.03875 2.07371 2.14980 2.05947 2.01573 1.80351 1.90594 1.92449 1.91427 1.89440 2.12252 2.07597 2.08467 2.12294 2.07047 2.08974 2.06548 2.12610 2.09139 2.08556 2.09452 2.10305 2.08495 2.09463 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-0.00001 -0.00005 -0.00008 -0.00010 -0.00014 -0.00021 -0.00023 -0.00023 -0.00015 -0.00017 -0.00017 -0.00002 0.00002 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 3.33710 2.63825 2.70873 2.55399 2.72579 2.52890 2.72625 2.30975 2.44254 2.66284 2.86451 2.64451 2.64989 2.81560 2.06453 2.06809 2.63062 2.05162 2.62920 2.04910 2.77301 2.55431 2.63313 2.04963 2.04950 2.05080 2.76784 2.65940 2.65590 2.75674 2.84006 2.54419 2.05270 2.05120 2.62422 2.04699 2.63008 2.05032 2.05296 2.06740 2.06538 2.63375 2.04652 2.62653 2.04634 2.05734 2.06274 2.06289 2.06622 2.05709 2.06400 1.92138 2.03276 2.02616 1.97439 2.16744 2.07656 2.03875 2.07373 2.14979 2.05947 2.01576 1.80350 1.90592 1.92446 1.91430 1.89437 2.12251 2.07597 2.08467 2.12293 2.07047 2.08975 2.06548 2.12605 2.09144 2.08556 2.09452 2.10304 2.08495 2.09465 2.10359 2.12835 1.99189 2.16292 2.13051 2.03094 2.12161 2.15349 2.07264 2.05701 1.98250 2.18981 2.11049 2.20560 1.99954 2.07801 2.17407 1.99994 2.10845 2.11592 2.10079 2.06645 2.12274 2.08411 2.07633 1.95339 1.91475 1.92285 1.90067 1.89572 1.87460 2.08011 2.10206 2.10101 2.07311 2.10531 2.10477 2.08139 2.08433 2.11746 1.83840 1.92785 1.93215 1.92437 1.92437 1.91565 1.92204 1.85100 1.93119 1.91863 1.92730 1.91226 2.99472 -1.06036 3.11993 1.10624 0.00996 -3.12596 3.13018 1.05248 -1.07305 3.13330 -0.02437 -1.18603 3.02204 0.94964 -3.08496 0.02702 -3.11693 0.04706 -0.00838 -3.12758 -0.56167 1.47409 -2.72389 2.61231 -1.63511 0.45009 -0.00580 3.12727 3.10516 -0.04496 0.01545 -3.13531 3.13581 -0.01494 -1.06831 2.05095 2.09551 -1.06842 0.01327 -3.14006 -3.11975 0.01010 -0.00811 3.13511 -3.14044 0.00277 3.02475 -0.11105 -0.09497 3.05242 -0.04275 3.11574 3.07618 -0.04851 -0.00627 3.13369 -3.13605 0.00391 0.08425 -3.04922 -3.06842 0.08129 3.13716 0.00251 0.00655 -3.12810 -3.13796 0.00668 -0.00683 3.13781 3.09677 -0.00413 -0.01671 -3.11762 0.01861 2.13045 -2.09253 3.12857 -1.04278 1.01743 -3.08174 0.01678 0.05141 -3.13326 -0.00235 -3.14013 3.13244 -0.00534 0.00286 -3.13928 3.14142 -0.00073 -3.14002 -0.00186 -0.00224 3.13593 3.13977 0.00161 -0.00127 -3.13944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000997 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.848404e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7659 1.3961 1.4334 1.3515 1.4424 1.3382 1.4427 1.2223 1.2925 1.4091 1.5158 1.3994 1.4023 1.4899 1.0925 1.0944 1.3921 1.0857 1.3913 1.0843 1.4674 1.3517 1.3934 1.0846 1.0845 1.0852 1.4647 1.4073 1.4054 1.4588 1.5029 1.3463 1.0862 1.0855 1.3887 1.0832 1.3918 1.085 1.0864 1.094 1.093 1.3937 1.083 1.3899 1.0829 1.0887 1.0916 1.0916 1.0934 1.0886 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.0849 116.4687 116.091 113.1246 124.1842 118.9786 116.8119 118.8148 123.1745 117.9988 115.493 103.3333 109.2021 110.2649 109.6797 108.5409 121.6113 118.9443 119.4426 121.6354 118.6292 119.7333 118.3433 121.8165 119.828 119.4935 120.0069 120.4961 119.4586 120.0137 120.5276 121.9454 114.1279 123.9259 122.0691 116.3659 121.5584 123.386 118.7535 117.8576 113.5886 125.4683 120.9212 126.3704 114.5659 119.0621 124.5646 114.5893 120.8047 121.2333 120.3667 118.3989 121.6241 119.411 118.9647 111.9208 109.7081 110.1694 108.9006 108.6167 107.4067 119.1823 120.4389 120.3784 118.7811 120.6252 120.5936 119.2553 119.424 121.3203 105.3331 110.4579 110.706 110.2579 110.2577 109.7565 110.1237 106.0545 110.6502 109.93 110.4264 109.5641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 171.5955 -60.7534 178.7585 63.3808 0.5669 -179.1073 179.3622 60.3182 -61.4644 179.5366 -1.3829 -67.9922 173.1124 54.3727 -176.7495 1.5507 -178.5907 2.6929 -0.4821 -179.1986 -32.1761 84.4649 -156.0604 149.6779 -93.6811 25.7936 -0.3318 179.1798 177.915 -2.5733 0.8867 -179.6374 179.6699 -0.8541 -61.203 117.5185 120.0707 -61.2078 0.7617 -179.9106 -178.7475 0.5802 -0.4645 179.629 -179.9348 0.1587 173.298 -6.3688 -5.4497 174.8835 -2.4502 178.5167 176.2527 -2.7804 -0.3605 179.5455 -179.6849 0.2212 4.8247 -174.7094 -175.8099 4.656 179.7465 0.1438 0.3758 -179.227 -179.7924 0.3834 -0.3918 179.7841 177.4349 -0.2321 -0.9514 -178.6184 1.0781 122.0789 -119.88 179.2623 -59.737 58.3041 -176.5695 0.9605 2.9456 -179.5243 -0.1346 -179.9162 179.4758 -0.3058 0.164 -179.8669 179.9889 -0.042 -179.9107 -0.1067 -0.129 179.675 179.8961 0.0924 -0.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0571776698 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 0 0 0 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2095,1.8483,2.2436;-2.1904,.6154,-1.9685;-2.6257,-2.9083,-2.011;-.7902,-1.4452,1.2421;-4.4923,-1.7496,-1.6195;-1.0941,1.0055,-1.2649;-3.6226,.8636,.0183;-3.3326,-.3832,.5894;-3.3428,1.2196,-1.42;-4.2353,1.8402,.7995;-3.6696,-.6038,1.9256;-2.6626,-1.4752,-.1553;-4.5706,1.606,2.1233;-4.2846,.3741,2.6909;-3.3554,-2.0388,-1.3152;-1.4582,-1.9482,.2136;3.5448,.7756,-.1764;-.0087,.423,-1.6117;2.3917,.4004,-.9911;1.1391,.8419,-.8183;3.4321,1.4667,1.0343;4.824,.4194,-.6088;.1475,-.5932,-2.6972;4.5501,1.8001,1.7763;5.9542,.7484,.1218;5.8077,1.4391,1.313;-3.2317,-3.5125,-3.1497;.4574,-2.0616,1.5393;-4.1632,.8933,-2.0622;-3.2755,2.3083,-1.5155;-4.4443,2.8095,.3614;-3.4565,-1.5687,2.3688;-5.0434,2.3849,2.7076;-4.5361,.1734,3.7244;-.9843,-2.7687,-.3179;2.6076,-.2936,-1.7971;.9094,1.5605,-.0388;2.4599,1.7432,1.4213;4.9415,-.1232,-1.5391;-.8008,-.9365,-3.0997;.726,-.1733,-3.5228;.6959,-1.4627,-2.3346;4.439,2.3309,2.7124;6.9349,.4655,-.2366;-2.4737,-4.1623,-3.5796;-3.5253,-2.769,-3.8914;-4.1008,-4.1122,-2.8767;.3408,-3.1338,1.7088;.8301,-1.5993,2.45;1.1816,-1.8998,.7389; 0.000000 10.373940 0.000000 11.724218 3.550773 0.000000 8.708883 4.063794 4.011518 0.000000 12.837377 3.318709 2.231540 4.688961 0.000000 9.053706 1.359760 4.268515 3.518975 4.389023 0.000000 11.102071 2.461799 4.397640 3.853671 3.204298 2.839042 0.000000 10.901855 2.974067 3.692956 2.831485 2.844512 3.221464 1.401759 0.000000 11.187828 1.412055 4.231181 4.550110 3.190167 2.264146 1.507942 2.570436 0.000000 11.535519 3.652865 5.747795 4.780985 4.336324 3.850361 1.392543 2.408807 2.471421 0.000000 11.156469 4.340309 4.679414 3.076645 3.815391 4.404740 2.406876 1.395500 3.824202 2.749699 0.000000 10.689110 2.807360 2.344908 2.336523 2.359415 3.137668 2.534157 1.481903 3.053534 3.791654 2.470544 0.000000 11.783202 4.836295 6.422883 4.937347 5.027364 4.891486 2.425027 2.800404 3.769908 1.385580 2.394544 4.280929 0.000000 11.596868 5.114150 5.969420 4.197584 4.809666 5.121193 2.796564 2.428194 4.301400 2.393611 1.385737 3.761931 1.386174 0.000000 11.806393 2.971378 1.331436 3.670446 1.211858 3.792581 3.205222 2.523670 3.260089 4.504652 3.558119 1.463861 5.155942 4.768018 0.000000 9.677966 3.445246 2.689526 1.325550 3.550334 3.323074 3.553740 2.470545 4.031767 4.733588 3.102954 1.345446 5.095677 4.417992 2.438158 0.000000 4.520709 6.010770 7.417010 5.073077 8.547112 4.770457 7.170609 7.016230 7.013018 7.912980 7.639870 6.602848 8.475730 8.347592 7.538604 5.709756 0.000000 8.306371 2.219052 4.255131 3.499267 4.982257 1.279748 3.988957 4.067349 3.433309 5.068165 5.193119 3.573132 6.013393 6.066181 4.165245 3.324975 3.848551 0.000000 5.980877 4.690061 6.096028 4.303193 7.239166 3.548518 6.116002 5.989921 5.808540 7.013980 6.801010 5.455400 7.721830 7.624364 6.251687 4.667836 1.460907 2.479360 0.000000 6.872903 3.529860 5.446137 3.632891 6.250606 2.283357 4.834746 4.845474 4.537883 5.700711 5.722054 4.501225 6.468229 6.476903 5.361540 3.949100 2.490696 1.456831 1.339280 0.000000 3.984489 6.430736 8.069231 5.133266 8.954517 5.097681 7.153025 7.027191 7.210030 7.680099 7.450841 6.871344 8.077696 7.967820 7.992479 6.020874 1.398667 4.464283 2.514404 3.013384 0.000000 3.983491 7.147631 8.278787 6.198547 9.618667 5.983163 8.481531 8.283108 8.245895 9.277534 8.922477 7.735879 9.855525 9.687999 8.570002 6.763762 1.396512 4.935627 2.462266 3.714917 2.394616 0.000000 8.957863 2.730839 3.677137 4.137996 4.901639 2.479713 4.869327 4.791357 4.135162 6.112032 5.995000 3.890424 7.094671 7.043528 4.033650 3.589845 4.446295 1.495151 2.989001 2.563809 5.381123 5.220759 0.000000 2.700561 7.801339 9.381083 6.271821 10.290554 6.460465 8.411948 8.265088 8.535282 8.839604 8.565223 8.153575 9.129361 8.995647 9.316181 7.251998 2.423494 5.844400 3.778455 4.391433 1.382560 2.769511 6.717356 0.000000 2.699486 8.409631 9.567432 7.180118 10.881227 7.188095 9.578132 9.367179 9.435790 10.270241 9.884284 8.903376 10.747750 10.562881 9.823596 7.888249 2.427993 6.218289 3.748553 4.906915 2.776659 1.385450 6.592783 2.411472 0.000000 1.731569 8.684241 10.053431 7.201147 11.173917 7.380314 9.536186 9.348215 9.552448 10.064117 9.714266 9.077136 10.411253 10.241477 10.147215 8.091741 2.789149 6.589108 4.249383 5.166684 2.392030 2.387634 7.228400 1.388029 1.384735 0.000000 12.916784 4.418072 1.424411 5.433459 2.652992 5.341717 5.416601 4.876868 5.039522 6.727114 5.866078 3.666171 7.469666 7.094168 2.356427 4.111442 8.552725 5.314301 7.182770 6.595468 9.311583 9.317215 4.488434 10.632279 10.641392 11.231423 0.000000 7.834143 5.146051 4.777760 1.422957 5.879980 4.435982 5.245654 4.252408 5.827969 6.147533 4.393866 3.598565 6.250820 5.453924 4.762981 2.332373 4.530500 4.039704 4.025631 3.801712 4.642541 5.462360 4.494451 5.631954 6.334075 6.397816 6.140132 0.000000 12.197924 1.994510 4.101059 5.269132 2.699855 3.172925 2.149780 3.057876 1.091742 3.015098 4.288019 3.390845 4.265235 4.782936 3.131726 4.535431 7.936195 4.205275 6.660076 5.446535 8.222311 9.116291 4.603831 9.564400 10.351505 10.540821 4.632661 6.561404 0.000000 11.147968 2.061168 5.280159 5.279113 4.237611 2.553114 2.135403 3.417298 1.094893 2.549376 4.525028 4.066954 3.925727 4.738477 4.352373 4.940591 7.117493 3.773017 6.002673 4.703777 7.225116 8.366118 4.640264 8.504953 9.502765 9.553052 6.045962 6.508594 1.757531 0.000000 11.843895 3.914375 6.451968 5.677150 4.971006 4.137975 2.139881 3.388376 2.629524 1.084059 3.833670 4.669024 2.137486 3.373932 5.244201 5.619050 8.261460 5.409529 7.373186 6.036385 8.018379 9.620576 6.482116 9.160807 10.603576 10.386909 7.332460 7.010093 3.102282 2.267121 0.000000 11.200641 5.018541 4.654811 2.897222 4.124554 5.040949 3.386522 2.141684 4.705611 3.832681 1.083016 2.647707 3.373398 2.136327 3.715198 2.963458 7.809727 5.630160 7.026189 6.089993 7.645113 9.021403 6.293233 8.706605 9.948853 9.797301 5.855155 4.031070 5.118055 5.490993 4.916672 0.000000 12.273384 5.756492 7.491905 5.908211 6.010161 5.768937 3.400790 3.882806 4.613868 2.142632 3.381016 5.363340 1.082471 2.149295 6.212982 6.152194 9.201320 6.917654 8.538114 7.282620 8.687765 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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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7737,.9218,.3989;-2.3517,-.6573,-1.8289;-3.1617,-2.5224,1.0706;-.6891,.5887,1.725;-4.7912,-1.2147,.232;-1.0668,-.1216,-1.723;-3.3903,1.4263,-.9332;-3.1667,1.1493,.4303;-3.3065,.3912,-2.0374;-3.7508,2.7246,-1.311;-3.3033,2.1882,1.3622;-2.763,-.1935,.9339;-3.8995,3.7427,-.3733;-3.6701,3.473,.9743;-3.6712,-1.3239,.709;-1.5828,-.3938,1.5617;3.5583,-.5855,-.4888;-.1819,-.9923,-1.3632;2.2231,-1.1246,-.7566;1.1503,-.4279,-1.1765;3.866,.7864,-.5493;4.5891,-1.475,-.1402;-.4459,-2.4496,-1.1077;5.1476,1.2494,-.2815;5.8788,-1.0274,.1308;6.1439,.335,.0557;-4.0054,-3.6718,.8526;.5229,.2345,2.4227;-4.2542,-.145,-2.1261;-3.0958,.8856,-2.9907;-3.9098,2.9406,-2.363;-3.1248,1.9731,2.4099;-4.1812,4.7395,-.695;-3.7739,4.2554,1.7182;-1.3032,-1.3687,1.9479;2.1236,-2.192,-.5819;1.2198,.6384,-1.3673;3.0995,1.509,-.8016;4.3789,-2.5379,-.0826;-1.4867,-2.7094,-1.2793;.1841,-3.059,-1.7624;-.1882,-2.7042,-.0765;5.3698,2.3082,-.3304;6.6614,-1.7273,.3959;-3.4214,-4.5259,1.1913;-4.2446,-3.7739,-.2075;-4.9266,-3.59,1.4326;.3031,.015,3.471;1.1747,1.1037,2.3544;1.0049,-.6223,1.9468; 0.2932565 0.0731280 0.0669806 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= 761 759 760 761 761 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.40D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.94D-07 NBFU= 750 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= 766 764 765 766 766 MxSgAt= 50 MxSgA2= 50. 1 1.17087179e+00 -1.58799353e+00 1.07619343e+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 48 49 50 17 8 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 1 1 1 0.012319353 0.003647388 0.008125658 -0.006697599 -0.009136342 -0.015465089 0.011656552 -0.006554951 -0.002577411 -0.000574649 0.006645591 0.007115966 -0.016683163 0.003920236 -0.006152226 0.003981906 0.011405753 0.011249265 -0.000654097 0.001533641 -0.001353162 0.000061068 -0.000930790 -0.000116152 -0.011938472 0.006603908 0.001147082 -0.001218909 0.004248000 -0.001386653 0.000328001 -0.003910471 0.002963423 -0.002307506 0.000169916 -0.000626967 -0.002375676 0.003813493 0.002304229 -0.000932290 -0.001513496 0.004629469 0.006831950 0.004081742 0.010630458 -0.001655017 -0.006914902 -0.007469122 -0.003648256 -0.001444465 -0.002627591 0.012688892 -0.003337938 -0.000417386 0.003922140 -0.002004582 -0.000914235 -0.003619484 0.001402966 0.000375380 -0.004058987 0.002108352 0.003127621 0.002242405 -0.002699943 -0.004006898 -0.001718703 -0.003732132 -0.003974746 -0.002055874 0.002572762 0.004157964 0.004072814 -0.002018338 -0.002973285 -0.005622473 -0.001659440 -0.003841747 -0.003249834 -0.005847152 -0.009796794 0.011006928 -0.004132088 0.003269509 0.000216917 -0.002542813 -0.000623054 0.001797639 0.000310398 -0.000296547 -0.000169411 0.001021085 -0.000589957 0.001034056 -0.001020273 -0.000110887 -0.000749240 0.001047718 0.000919191 -0.000413293 -0.000338736 0.001491985 -0.000125470 0.000567349 -0.000087923 0.000148476 -0.000325570 -0.000498380 -0.000639727 0.000020309 0.000149974 -0.000627483 0.000133768 0.000232779 -0.000063021 -0.000532635 -0.001022961 -0.002432617 0.000832477 0.001171104 0.001499838 0.001501004 -0.000918432 0.000764308 -0.001007658 0.001178119 0.000657666 0.000499240 0.000959101 0.001226975 -0.000038551 0.000195860 0.001912534 -0.000740774 0.000112898 -0.000408038 0.002376739 0.000755964 -0.001303144 0.000616708 0.002263597 -0.001860205 -0.001485538 0.000355921 -0.000406848 0.001542310 0.001020981 -0.000160933 0.001246724 -0.002055894 0.016683163 0.004361098 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.78708107490 -1667.78709789147 -0.000016816573 -1667.78709802446 -0.000000132996 -1667.78709803715 -0.000000012685 -1667.78709804805 -0.000000010900 -1667.78709804861 -0.000000000558 -1667.78709804883 -0.000000000224 -1667.78709804880 0.000000000035 -1667.78709804889 -0.000000000098 -1667.78709805 9 1.661618538823e+03 -9.276379884645e+03 3.263697653375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT350380.300S Sun May 1 21:37:15 2022 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 48 49 50 Cl O 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 H H H 0.351997 0.200803 -0.080388 -0.007771 -0.340121 -0.360079 0.793779 -0.049527 -0.385228 -0.373322 -0.129067 0.483209 -0.196802 -0.438234 -0.554220 -0.398658 1.278867 -0.006347 0.021157 -0.563512 -0.985994 -0.208660 -0.821723 -0.800774 -0.507106 0.779275 -0.240103 -0.271118 0.217633 0.167605 0.149335 0.147265 0.154890 0.155025 0.188867 0.161275 0.157623 0.169524 0.159464 0.191588 0.193504 0.181980 0.175425 0.176595 0.175645 0.179940 0.174691 0.171846 0.180308 0.179638 -0.00000 -101.55971 -19.17219 -19.16949 -19.16713 -19.11092 -14.36135 -10.30509 -10.24644 -10.24313 -10.22165 -10.22141 -10.22068 -10.21708 -10.19706 -10.19046 -10.19017 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3.00671 3.01525 3.02466 3.03929 3.05257 3.06615 3.07266 3.07789 3.07997 3.08693 3.10834 3.11303 3.13291 3.13952 3.15625 3.16065 3.19340 3.19380 3.20313 3.22172 3.22933 3.23760 3.24063 3.25878 3.26161 3.28828 3.29981 3.34416 3.36104 3.37224 3.38135 3.40643 3.42498 3.43931 3.44606 3.47156 3.50083 3.55536 3.55859 3.57384 3.59622 3.60242 3.60956 3.62199 3.66167 3.67231 3.77146 3.79243 3.79839 3.80296 3.81888 3.82891 3.84808 3.85358 3.85855 3.88351 3.94625 4.00073 4.01538 4.03365 4.04468 4.05195 4.06819 4.08426 4.10210 4.12706 4.14666 4.14895 4.17228 4.19587 4.30755 4.33460 4.35874 4.40349 4.44229 4.58451 4.80165 4.83222 4.86063 5.05987 5.10177 5.13127 5.18878 5.25730 5.42556 5.43498 5.51369 5.65909 5.78262 5.79378 5.89550 9.77337 23.55517 23.62782 23.78892 23.81981 23.87007 23.88122 23.91897 23.92368 23.93440 23.94328 23.95000 23.97397 23.98637 24.02211 24.02438 24.05876 24.09634 24.09951 24.16751 24.18710 24.21500 24.22615 25.82300 26.11890 26.57335 35.59576 49.92838 49.95202 49.97731 50.05275 215.76433 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 48 49 50 Cl O 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 H H H 0.371966 0.160612 -0.089344 -0.013402 -0.336560 -0.371736 0.812447 -0.076990 -0.341114 -0.418081 -0.135086 0.749379 -0.177142 -0.437590 -0.710826 -0.491291 0.950917 -0.058420 0.100493 -0.558661 -0.946773 -0.183948 -0.812518 -0.598837 -0.500661 0.763855 -0.233320 -0.268620 0.220560 0.171631 0.151776 0.148733 0.156908 0.156943 0.192472 0.162185 0.160890 0.168417 0.161642 0.190536 0.189284 0.191643 0.178561 0.178569 0.177558 0.181787 0.174937 0.177277 0.181617 0.177324 -0.00000 1.37210369e+00 -1.39474523e+00 1.03072342e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4875 -3.5451 2.6198 5.6209 -212.5567 -146.1484 -164.3184 -6.1208 2.5688 -4.8553 -38.2155 28.1928 10.0227 -6.1208 2.5688 -4.8553 -47.3129 -53.0774 33.4548 -38.4045 -50.2533 -13.6845 -42.6967 3.9313 7.3926 9.8054 -18545.3563 -2949.3208 -1552.4766 -218.1834 94.2355 130.0610 -36.7362 60.5458 -18.5753 -2843.5341 -2947.1526 -790.4669 -119.1299 -31.1354 1.7188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.787098 4.808E-9 5.891E-6 -22.9092531,11.6364555,11.2727976,-12.7958724,-10.3347617,4.9248533 C01 [X(C22H22Cl1N1O4)] 1.7335653 -1.3323013 -0.3318107 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Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF142 octanol EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2917,1.5831,2.1985;-2.2837,.6621,-1.978;-2.4239,-2.8765,-1.9987;-.7333,-1.2932,1.2961;-4.3728,-1.7979,-1.6718;-1.1612,1.1032,-1.2749;-3.7299,.834,.0473;-3.3547,-.3962,.623;-3.4745,1.2108,-1.3986;-4.4166,1.768,.8311;-3.6738,-.6389,1.9667;-2.6069,-1.4495,-.1195;-4.742,1.5073,2.1593;-4.364,.2951,2.733;-3.2298,-2.0373,-1.3111;-1.3736,-1.8505,.2615;3.5123,.7149,-.2081;-.0707,.511,-1.6364;2.3308,.396,-1.0129;1.0962,.9097,-.857;3.4764,1.5527,.922;4.7478,.1495,-.5675;.0413,-.525,-2.7194;4.6241,1.8209,1.6563;5.9073,.4084,.1575;5.8314,1.2452,1.2647;-2.9792,-3.4679,-3.1914;.5726,-1.8276,1.5965;-4.2692,.8191,-2.0378;-3.4537,2.3005,-1.4973;-4.6935,2.721,.391;-3.3784,-1.5841,2.4084;-5.2761,2.2495,2.7426;-4.6024,.0775,3.7684;-.8424,-2.6346,-.2682;2.503,-.3348,-1.798;.8943,1.6474,-.0867;2.5433,1.9999,1.2427;4.8037,-.5031,-1.4324;-.9157,-.7188,-3.1957;.7536,-.1892,-3.4789;.4216,-1.4626,-2.3062;4.5814,2.4665,2.5248;6.8513,-.0342,-.1351;-2.1855,-4.0909,-3.6002;-3.2579,-2.6925,-3.9075;-3.8518,-4.0776,-2.9496;.4833,-2.8513,1.9703;.9901,-1.1854,2.37;1.2132,-1.7992,.7124; Optimization enoxystrobin CONF142 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 48 49 50 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 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 1 1 1 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octanol/CONF142/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 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7659 1.3961 1.4334 1.3515 1.4424 1.3382 1.4427 1.2223 1.2925 1.4091 1.5158 1.3994 1.4023 1.4899 1.0925 1.0944 1.3921 1.0857 1.3913 1.0843 1.4674 1.3517 1.3934 1.0846 1.0845 1.0852 1.4647 1.4073 1.4054 1.4588 1.5029 1.3463 1.0862 1.0855 1.3887 1.0832 1.3918 1.085 1.0864 1.094 1.093 1.3937 1.083 1.3899 1.0829 1.0887 1.0916 1.0916 1.0934 1.0886 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.0849 116.4687 116.091 113.1246 124.1842 118.9786 116.8119 118.8148 123.1745 117.9988 115.493 103.3333 109.2021 110.2649 109.6797 108.5409 121.6113 118.9443 119.4426 121.6354 118.6292 119.7333 118.3433 121.8165 119.828 119.4935 120.0069 120.4961 119.4586 120.0137 120.5276 121.9454 114.1279 123.9259 122.0691 116.3659 121.5584 123.386 118.7535 117.8576 113.5886 125.4683 120.9212 126.3704 114.5659 119.0621 124.5646 114.5893 120.8047 121.2333 120.3667 118.3989 121.6241 119.411 118.9647 111.9208 109.7081 110.1694 108.9006 108.6167 107.4067 119.1823 120.4389 120.3784 118.7811 120.6252 120.5936 119.2553 119.424 121.3203 105.3331 110.4579 110.706 110.2579 110.2577 109.7565 110.1237 106.0545 110.6502 109.93 110.4264 109.5641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 171.5955 -60.7534 178.7585 63.3808 0.5669 -179.1073 179.3622 60.3182 -61.4644 179.5366 -1.3829 -67.9922 173.1124 54.3727 -176.7495 1.5507 -178.5907 2.6929 -0.4821 -179.1986 -32.1761 84.4649 -156.0604 149.6779 -93.6811 25.7936 -0.3318 179.1798 177.915 -2.5733 0.8867 -179.6374 179.6699 -0.8541 -61.203 117.5185 120.0707 -61.2078 0.7617 -179.9106 -178.7475 0.5802 -0.4645 179.629 -179.9348 0.1587 173.298 -6.3688 -5.4497 174.8835 -2.4502 178.5167 176.2527 -2.7804 -0.3605 179.5455 -179.6849 0.2212 4.8247 -174.7094 -175.8099 4.656 179.7465 0.1438 0.3758 -179.227 -179.7924 0.3834 -0.3918 179.7841 177.4349 -0.2321 -0.9514 -178.6184 1.0781 122.0789 -119.88 179.2623 -59.737 58.3041 -176.5695 0.9605 2.9456 -179.5243 -0.1346 -179.9162 179.4758 -0.3058 0.164 -179.8669 179.9889 -0.042 -179.9107 -0.1067 -0.129 179.675 179.8961 0.0924 -0.073 -179.8767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00175 0.00285 0.00371 0.00388 0.00652 0.00795 0.00999 0.01264 0.01454 0.01576 0.01719 0.01725 0.01748 0.01771 0.01778 0.01910 0.02060 0.02173 0.02179 0.02200 0.02212 0.02241 0.02382 0.02477 0.02493 0.02574 0.02673 0.02704 0.02757 0.02849 0.02877 0.02902 0.03914 0.04339 0.04857 0.05401 0.05671 0.05678 0.06282 0.07175 0.08132 0.08270 0.08377 0.08383 0.08484 0.10259 0.10440 0.10886 0.11344 0.11449 0.11850 0.11902 0.12026 0.12103 0.12212 0.12375 0.12601 0.12612 0.12804 0.13609 0.13635 0.14067 0.14426 0.15251 0.15356 0.17211 0.18023 0.18399 0.18517 0.18576 0.18637 0.18881 0.18934 0.19015 0.19220 0.19281 0.19403 0.19549 0.19709 0.20098 0.20175 0.22187 0.22772 0.23496 0.23767 0.24117 0.24574 0.25059 0.25505 0.26286 0.27435 0.27881 0.29072 0.30541 0.31648 0.32881 0.33011 0.33139 0.33296 0.33364 0.33559 0.33589 0.33689 0.33890 0.34192 0.34407 0.34465 0.34655 0.35045 0.35220 0.35406 0.35480 0.35551 0.35604 0.35666 0.35678 0.35761 0.35933 0.35999 0.36150 0.36227 0.36615 0.38132 0.39873 0.41356 0.41489 0.42044 0.43248 0.43440 0.45057 0.45732 0.45743 0.45939 0.46109 0.46139 0.49829 0.49907 0.50271 0.58324 0.59206 0.72140 0.78086 0.93151 Angle between quadratic step and forces= 73.68 degrees. 1 2 0.00029093 0.00000011 0.00000008 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 R50 R51 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 3.33707 2.63827 2.70871 2.55399 2.72574 2.52888 2.72624 2.30977 2.44256 2.66284 2.86452 2.64450 2.64990 2.81556 2.06453 2.06808 2.63063 2.05162 2.62920 2.04910 2.77303 2.55432 2.63312 2.04963 2.04950 2.05080 2.76784 2.65940 2.65591 2.75671 2.84006 2.54419 2.05270 2.05121 2.62421 2.04699 2.63007 2.05032 2.05295 2.06740 2.06539 2.63376 2.04653 2.62654 2.04635 2.05734 2.06275 2.06290 2.06622 2.05709 2.06400 1.92134 2.03276 2.02617 1.97440 2.16742 2.07657 2.03875 2.07371 2.14980 2.05947 2.01573 1.80351 1.90594 1.92449 1.91427 1.89440 2.12252 2.07597 2.08467 2.12294 2.07047 2.08974 2.06548 2.12610 2.09139 2.08556 2.09452 2.10305 2.08495 2.09463 2.10360 2.12835 1.99191 2.16291 2.13051 2.03097 2.12159 2.15349 2.07264 2.05700 1.98249 2.18983 2.11047 2.20558 1.99955 2.07803 2.17406 1.99996 2.10844 2.11592 2.10080 2.06645 2.12274 2.08411 2.07633 1.95339 1.91477 1.92282 1.90067 1.89572 1.87460 2.08012 2.10206 2.10100 2.07312 2.10531 2.10476 2.08140 2.08434 2.11744 1.83841 1.92785 1.93218 1.92436 1.92436 1.91561 1.92202 1.85100 1.93121 1.91864 1.92730 1.91225 2.99491 -1.06035 3.11993 1.10620 0.00989 -3.12601 3.13046 1.05275 -1.07276 3.13351 -0.02414 -1.18669 3.02138 0.94898 -3.08486 0.02707 -3.11699 0.04700 -0.00841 -3.12761 -0.56158 1.47419 -2.72377 2.61237 -1.63504 0.45018 -0.00579 3.12728 3.10520 -0.04491 0.01548 -3.13526 3.13583 -0.01491 -1.06819 2.05108 2.09563 -1.06828 0.01329 -3.14003 -3.11973 0.01013 -0.00811 3.13512 -3.14045 0.00277 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0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00005 -0.00000 0.00003 0.00001 -0.00020 -0.00001 0.00003 0.00006 0.00037 0.00032 -0.00067 -0.00067 -0.00069 -0.00042 -0.00044 0.00103 0.00103 0.00105 -0.00012 -0.00008 0.00004 0.00011 0.00002 0.00009 -0.00009 -0.00011 -0.00013 -0.00007 -0.00009 -0.00011 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00007 -0.00008 -0.00017 -0.00027 -0.00011 -0.00020 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00027 0.00022 0.00036 0.00032 0.00002 0.00005 -0.00008 -0.00005 0.00002 0.00002 0.00004 0.00004 0.00014 0.00011 0.00014 0.00010 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00005 -0.00007 -0.00009 -0.00011 -0.00016 -0.00016 -0.00016 -0.00012 -0.00012 -0.00012 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.33712 2.63826 2.70871 2.55400 2.72581 2.52889 2.72626 2.30974 2.44254 2.66285 2.86450 2.64451 2.64989 2.81560 2.06453 2.06809 2.63062 2.05162 2.62920 2.04910 2.77302 2.55432 2.63312 2.04963 2.04950 2.05080 2.76785 2.65939 2.65590 2.75674 2.84006 2.54418 2.05270 2.05120 2.62422 2.04699 2.63008 2.05032 2.05295 2.06740 2.06538 2.63375 2.04652 2.62653 2.04634 2.05734 2.06273 2.06289 2.06621 2.05709 2.06400 1.92137 2.03274 2.02613 1.97439 2.16744 2.07656 2.03874 2.07372 2.14980 2.05945 2.01576 1.80349 1.90593 1.92445 1.91431 1.89438 2.12252 2.07597 2.08467 2.12293 2.07047 2.08975 2.06550 2.12603 2.09143 2.08556 2.09453 2.10304 2.08495 2.09465 2.10358 2.12835 1.99189 2.16293 2.13052 2.03094 2.12161 2.15348 2.07264 2.05701 1.98250 2.18984 2.11047 2.20560 1.99955 2.07802 2.17407 1.99994 2.10845 2.11592 2.10079 2.06645 2.12274 2.08411 2.07633 1.95340 1.91476 1.92283 1.90067 1.89571 1.87460 2.08010 2.10206 2.10102 2.07310 2.10531 2.10477 2.08139 2.08432 2.11747 1.83838 1.92785 1.93214 1.92438 1.92437 1.91566 1.92205 1.85099 1.93116 1.91864 1.92733 1.91226 2.99470 -1.06035 3.11996 1.10626 0.01026 -3.12569 3.12980 1.05208 -1.07345 3.13309 -0.02458 -1.18565 3.02241 0.95004 -3.08498 0.02699 -3.11695 0.04711 -0.00839 -3.12752 -0.56167 1.47408 -2.72390 2.61231 -1.63514 0.45007 -0.00581 3.12726 3.10517 -0.04494 0.01547 -3.13528 3.13576 -0.01499 -1.06837 2.05081 2.09552 -1.06848 0.01329 -3.14006 -3.11974 0.01009 -0.00812 3.13510 -3.14046 0.00277 3.02489 -0.11093 -0.09475 3.05261 -0.04274 3.11575 3.07611 -0.04858 -0.00627 3.13368 -3.13605 0.00390 0.08435 -3.04914 -3.06833 0.08137 3.13716 0.00251 0.00656 -3.12810 -3.13797 0.00668 -0.00684 3.13781 3.09677 -0.00412 -0.01670 -3.11759 0.01866 2.13051 -2.09246 3.12860 -1.04273 1.01748 -3.08174 0.01676 0.05143 -3.13325 -0.00234 -3.14012 3.13244 -0.00534 0.00287 -3.13926 3.14142 -0.00072 -3.14003 -0.00187 -0.00225 3.13592 3.13977 0.00161 -0.00128 -3.13944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001412 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.684663e-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 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7659 1.3961 1.4334 1.3515 1.4424 1.3382 1.4427 1.2223 1.2925 1.4091 1.5158 1.3994 1.4023 1.4899 1.0925 1.0944 1.3921 1.0857 1.3913 1.0843 1.4674 1.3517 1.3934 1.0846 1.0845 1.0852 1.4647 1.4073 1.4054 1.4588 1.5029 1.3463 1.0862 1.0855 1.3887 1.0832 1.3918 1.085 1.0864 1.094 1.093 1.3937 1.083 1.3899 1.0829 1.0887 1.0916 1.0916 1.0934 1.0886 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.0849 116.4687 116.091 113.1246 124.1842 118.9786 116.8119 118.8148 123.1745 117.9988 115.493 103.3333 109.2021 110.2649 109.6797 108.5409 121.6113 118.9443 119.4426 121.6354 118.6292 119.7333 118.3433 121.8165 119.828 119.4935 120.0069 120.4961 119.4586 120.0137 120.5276 121.9454 114.1279 123.9259 122.0691 116.3659 121.5584 123.386 118.7535 117.8576 113.5886 125.4683 120.9212 126.3704 114.5659 119.0621 124.5646 114.5893 120.8047 121.2333 120.3667 118.3989 121.6241 119.411 118.9647 111.9208 109.7081 110.1694 108.9006 108.6167 107.4067 119.1823 120.4389 120.3784 118.7811 120.6252 120.5936 119.2553 119.424 121.3203 105.3331 110.4579 110.706 110.2579 110.2577 109.7565 110.1237 106.0545 110.6502 109.93 110.4264 109.5641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 171.5955 -60.7534 178.7585 63.3808 0.5669 -179.1073 179.3622 60.3182 -61.4644 179.5366 -1.3829 -67.9922 173.1124 54.3727 -176.7495 1.5507 -178.5907 2.6929 -0.4821 -179.1986 -32.1761 84.4649 -156.0604 149.6779 -93.6811 25.7936 -0.3318 179.1798 177.915 -2.5733 0.8867 -179.6374 179.6699 -0.8541 -61.203 117.5185 120.0707 -61.2078 0.7617 -179.9106 -178.7475 0.5802 -0.4645 179.629 -179.9348 0.1587 173.298 -6.3688 -5.4497 174.8835 -2.4502 178.5167 176.2527 -2.7804 -0.3605 179.5455 -179.6849 0.2212 4.8247 -174.7094 -175.8099 4.656 179.7465 0.1438 0.3758 -179.227 -179.7924 0.3834 -0.3918 179.7841 177.4349 -0.2321 -0.9514 -178.6184 1.0781 122.0789 -119.88 179.2623 -59.737 58.3041 -176.5695 0.9605 2.9456 -179.5243 -0.1346 -179.9162 179.4758 -0.3058 0.164 -179.8669 179.9889 -0.042 -179.9107 -0.1067 -0.129 179.675 179.8961 0.0924 -0.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2683.3331441221 50 50 50 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 -0.0582541747 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.487116 0.000000 11.484636 3.541475 0.000000 8.572496 4.116714 4.027545 0.000000 12.746350 3.241836 2.251367 4.723245 0.000000 9.151233 1.396111 4.237560 3.540658 4.346081 0.000000 11.254485 2.494537 4.433892 3.881238 3.208569 2.901522 0.000000 10.942820 3.005385 3.727130 2.851216 2.875215 3.265255 1.409115 0.000000 11.357257 1.433388 4.262602 4.587543 3.151737 2.319090 1.515841 2.585269 0.000000 11.789273 3.696395 5.792244 4.811808 4.356770 3.933804 1.399409 2.419644 2.483905 0.000000 11.190688 4.380168 4.721671 3.086119 3.882087 4.456014 2.420060 1.402265 3.845301 2.762991 0.000000 10.608978 2.831483 2.366714 2.353445 2.376844 3.152971 2.550121 1.489928 3.076641 3.811922 2.479488 0.000000 12.033951 4.886184 6.471514 4.965610 5.073199 4.977852 2.436880 2.812164 3.788564 1.392070 2.405018 4.300496 0.000000 11.738789 5.162943 6.017643 4.215322 4.876705 5.193676 2.811700 2.439003 4.324342 2.406099 1.391313 3.777269 1.393389 0.000000 11.667231 2.937069 1.351514 3.685585 1.222277 3.760722 3.215466 2.539524 3.258406 4.525196 3.591221 1.467426 5.185976 4.804257 0.000000 9.519815 3.486706 2.695331 1.338224 3.568750 3.336168 3.578323 2.484033 4.067072 4.762092 3.109138 1.351688 5.120783 4.433301 2.439995 0.000000 4.563886 6.060482 7.165396 4.931586 8.404228 4.809398 7.247673 7.005801 7.104804 8.065757 7.629040 6.491261 8.623570 8.417990 7.365197 5.538323 0.000000 8.370163 2.244373 4.140566 3.506310 4.882672 1.292549 4.040915 4.088141 3.483120 5.153230 5.223715 3.546369 6.100924 6.129524 4.071766 3.297906 3.862547 0.000000 6.027618 4.721914 5.855663 4.192192 7.084206 3.572533 6.168326 5.969038 5.874878 7.128159 6.782683 5.346489 7.830897 7.672230 6.076997 4.515905 1.464678 2.483778 0.000000 6.940681 3.569587 5.294353 3.582706 6.156678 2.303870 4.910631 4.868899 4.612473 5.828969 5.755320 4.452203 6.598416 6.563467 5.254007 3.868991 2.509302 1.458788 1.346325 0.000000 4.023281 6.510154 7.934851 5.095154 8.919831 5.151233 7.294639 7.109949 7.335959 7.896407 7.551073 6.863198 8.311085 8.144476 7.927585 5.961487 1.407295 4.495790 2.528687 3.040302 0.000000 4.022037 7.189940 7.914482 5.966366 9.391360 6.027138 8.527485 8.207690 8.332059 9.410738 8.829896 7.539820 9.966716 9.692246 8.305222 6.492945 1.405445 4.948853 2.470026 3.741148 2.409187 0.000000 9.010974 2.713777 3.482300 4.161146 4.711913 2.486710 4.870638 4.766666 4.137383 6.143021 5.981206 3.824525 7.128243 7.057477 3.869130 3.555961 4.460027 1.502893 3.000388 2.576805 5.420019 5.218937 0.000000 2.732485 7.891088 9.224937 6.207200 10.252598 6.525054 8.564575 8.345348 8.677066 9.078408 8.660325 8.132387 9.384807 9.180037 9.239801 7.169103 2.436300 5.882065 3.796624 4.426392 1.388672 2.784643 6.756659 0.000000 2.731638 8.468649 9.211367 6.949102 10.672145 7.245553 9.647214 9.308555 9.543742 10.434795 9.806487 8.718925 10.891379 10.589887 9.572047 7.623924 2.442052 6.242181 3.763143 4.942400 2.793448 1.391776 6.599861 2.426575 0.000000 1.765904 8.758480 9.787184 7.038495 11.045784 7.440840 9.647271 9.353676 9.679565 10.270488 9.715515 8.965603 10.614421 10.344334 9.975682 7.905762 2.797989 6.617410 4.261792 5.199656 2.399641 2.394078 7.247926 1.393728 1.389907 0.000000 12.651245 4.360345 1.442399 5.469111 2.653337 5.279507 5.436730 4.911735 5.034761 6.757247 5.923837 3.694438 7.515932 7.153696 2.375890 4.137252 8.278593 5.168071 6.918953 6.420407 9.154276 8.926233 4.243451 10.453797 10.257252 10.940626 0.000000 7.559187 5.209143 4.796370 1.442662 5.927883 4.454348 5.291107 4.291915 5.880621 6.197274 4.425143 3.632751 6.299467 5.492476 4.791269 2.360142 4.285219 4.041672 3.852994 3.713076 4.507057 5.101445 4.539495 5.452538 5.960707 6.099822 6.183054 0.000000 12.336281 1.992597 4.130938 5.299035 2.644491 3.212899 2.153724 3.064813 1.092503 3.025328 4.303068 3.404377 4.279309 4.800407 3.125307 4.560545 7.994430 4.228952 6.692554 5.494567 8.324228 9.160653 4.566387 9.681997 10.418732 10.635371 4.623113 6.607353 0.000000 11.385798 2.069820 5.302202 5.302707 4.203766 2.595866 2.147734 3.431889 1.094383 2.575361 4.548397 4.083841 3.957245 4.769286 4.347516 4.964980 7.259578 3.829692 6.109216 4.800602 7.378222 8.529731 4.657433 8.684818 9.692615 9.744527 6.030650 6.544056 1.775276 0.000000 12.174018 3.957051 6.495687 5.711075 4.977719 4.227255 2.146527 3.400491 2.639978 1.085670 3.848557 4.691218 2.145303 3.388030 5.261231 5.651296 8.468719 5.510468 7.531154 6.193453 8.270068 9.832108 6.529120 9.446118 10.852659 10.663765 7.353493 7.062259 3.113827 2.297766 0.000000 11.132167 5.048198 4.690836 2.884103 4.205011 5.069930 3.397856 2.144581 4.723732 3.847319 1.084338 2.646439 3.387942 2.146628 3.749927 2.949454 7.720942 5.629457 6.944175 6.074803 7.683509 8.825898 6.253832 8.729220 9.760159 9.702246 5.921591 4.040871 5.131999 5.509108 4.932869 0.000000 12.597196 5.810212 7.542631 5.939693 6.056700 5.864031 3.414586 3.896730 4.634068 2.150448 3.392927 5.385073 1.084616 2.156809 6.244701 6.180237 9.396719 7.021038 8.683630 7.440305 8.966939 10.763183 8.112113 9.968838 11.625031 11.250345 8.554293 7.221070 5.090367 4.615298 2.468179 4.290617 0.000000 12.091286 6.224104 6.836086 4.791716 5.758941 6.191018 3.896203 3.416859 5.408750 3.394077 2.149783 4.629240 2.157084 1.084548 5.670795 5.142048 9.059077 7.066570 8.428058 7.386474 8.691595 10.306852 8.001173 9.624324 11.117613 10.793326 7.977672 5.926791 5.862841 5.830022 4.289903 2.471606 2.494712 0.000000 9.488722 3.983684 2.356807 2.063617 3.890293 3.884177 4.524233 3.480897 4.795113 5.776390 4.122512 2.130788 6.185113 5.476529 2.672872 1.085237 5.494159 3.516040 4.450684 4.082514 6.132019 6.252284 3.352622 7.310107 7.416149 7.870335 3.715583 2.476007 5.177215 5.717122 6.629396 3.833961 7.251071 6.147191 0.000000 6.525432 4.892730 5.547520 4.578844 7.030860 3.970838 6.604502 6.338557 6.186927 7.695066 7.240007 5.492746 8.458290 8.251162 5.999979 4.643955 2.155944 2.713864 1.086245 2.100785 3.450849 2.605373 2.635371 4.591103 3.995707 4.791115 6.466257 4.180653 6.874000 6.520502 8.119043 7.337891 9.370678 9.035515 4.338293 0.000000 6.793588 3.827209 5.927198 3.634327 6.490306 2.435718 4.697058 4.767999 4.582313 5.390931 5.505485 4.674339 6.068894 6.117906 5.664201 4.183186 2.781805 2.150359 2.118389 1.085452 2.773751 4.162289 3.518224 4.120654 5.169642 5.134539 7.128014 3.874602 5.581615 4.617492 5.710018 5.909599 6.814781 6.894872 4.624325 3.073314 0.000000 4.861464 5.955114 7.678520 4.645832 8.411302 4.567900 6.491665 6.396282 6.619159 6.975935 6.792604 6.346516 7.359252 7.269011 7.493263 5.579406 2.166822 4.164032 2.775895 2.773327 1.083219 3.400073 5.322944 2.128996 3.876436 3.373653 8.947409 4.319600 7.652900 6.600197 7.322406 7.019287 7.965916 7.818918 5.935021 3.833798 2.147333 0.000000 4.870909 7.203270 7.628353 6.223164 9.270475 6.179400 8.763519 8.414014 8.453792 9.761921 9.134550 7.585220 10.395298 10.101202 8.179517 6.545456 2.156412 4.982914 2.664474 4.009103 3.395830 1.084983 4.933290 3.869605 2.139339 3.374519 8.512192 5.369465 9.188735 8.720608 10.193968 9.103108 11.252129 10.763814 6.146250 2.335649 4.660391 4.304730 0.000000 10.087448 2.293772 2.891926 4.532122 3.929194 2.658918 4.565960 4.542628 3.674293 5.886944 5.853590 3.585670 6.947848 6.933156 3.262678 3.666456 5.530666 2.158231 4.067828 3.488488 6.434721 6.303721 1.086376 7.789840 7.685566 8.323225 3.437361 5.139104 3.866854 4.294461 6.242514 6.182205 7.942811 7.919927 3.499448 3.713273 4.305904 6.249471 5.988898 0.000000 8.838568 3.493246 4.416887 5.121604 5.668629 3.192894 5.795033 5.809168 4.915704 7.009835 7.032686 4.915925 8.054124 8.062999 4.897100 4.612511 4.373328 2.136471 2.985163 2.863513 5.460406 4.954302 1.094021 6.737366 6.335735 7.095338 4.976537 5.336427 5.321882 5.275096 7.288109 7.326594 9.000670 9.015605 4.340003 2.430453 3.860051 5.503563 4.548626 1.774001 0.000000 8.761578 3.455589 3.192324 3.786751 4.847856 3.186277 5.296047 4.896732 4.811467 6.609666 5.975689 3.735448 7.444718 7.168337 3.827950 3.156957 4.323810 2.141487 2.961729 2.860598 5.370710 4.933332 1.092956 6.644047 6.297851 7.024885 4.046071 3.922688 5.223277 5.461980 7.137363 6.056582 8.469612 8.032030 2.669233 2.421195 3.849840 5.393044 4.570154 1.769989 1.762623 0.000000 2.869208 8.406036 9.903784 6.625092 10.769134 7.019501 8.825031 8.648391 9.048051 9.182627 8.837602 8.602266 9.379751 9.207570 9.798603 7.695484 3.417606 6.540754 4.676284 5.099669 2.150593 3.867597 7.554041 1.082974 3.405544 2.154510 11.182800 5.947472 10.092812 8.987097 9.520637 8.931962 9.862342 9.570581 7.952363 5.554574 4.591938 2.452595 4.952544 8.549189 7.599312 7.488649 0.000000 2.873197 9.345029 9.878297 7.820470 11.465244 8.172657 10.618286 10.240509 10.476994 11.451909 10.749886 9.563455 11.918235 11.580884 10.345161 8.432309 3.422740 7.103829 4.624934 5.876487 3.876321 2.155270 7.300372 3.407515 1.082879 2.153253 10.852172 6.755515 11.314330 10.653585 11.880674 10.654464 12.671635 12.101071 8.122302 4.665094 6.189991 4.959268 2.468903 8.376247 6.956059 6.934979 4.298949 0.000000 12.475415 5.023157 2.023924 5.823251 3.709591 5.782329 6.320070 5.731726 5.883528 7.677269 6.717313 4.389735 8.428940 8.005730 3.247743 4.537831 8.189434 5.431982 6.871952 6.580349 9.184640 8.674665 4.295373 10.437981 9.992909 10.789474 1.088700 6.303644 5.557991 6.846895 8.283790 6.618919 9.485956 8.804179 3.876481 6.272047 7.399826 9.105686 8.149873 3.625863 4.886298 3.921714 11.238634 10.494160 0.000000 12.917301 3.990663 2.091084 5.950550 2.653630 5.072927 5.319661 5.080066 4.645104 6.610048 6.236711 4.039485 7.526387 7.365096 2.677911 4.651912 8.433930 5.057542 7.010799 6.421820 9.311076 9.128216 4.122430 10.651413 10.494804 11.174648 1.091560 6.761271 4.104914 5.547735 7.060009 6.413485 8.527605 8.270419 4.368338 6.572423 7.118527 9.066276 8.712551 3.144541 4.747865 4.197132 11.377369 11.112728 1.788775 0.000000 13.517498 5.086062 2.094195 5.958522 2.664897 6.073343 5.754981 5.153916 5.524052 6.984538 6.002247 4.057863 7.621318 7.188487 2.689736 4.627438 9.203997 6.089080 7.873306 7.330424 10.019566 9.874032 5.275466 11.306975 11.181174 11.826129 1.091640 6.730888 4.998406 6.553479 7.621621 5.928696 8.629142 7.934746 4.281205 7.464473 7.968489 9.767759 9.486629 4.468002 6.050569 5.051213 11.996408 11.782449 1.788838 1.785708 0.000000 8.128351 5.965692 4.919873 2.088587 6.160817 5.373420 5.918607 4.751076 6.596478 6.829639 4.709146 3.985133 6.807097 5.829019 5.021615 2.714634 5.161194 4.961858 4.781012 4.744893 5.427025 5.799257 5.253611 6.250964 6.582706 6.773620 6.245936 1.093398 7.219618 7.352891 7.768135 4.087817 7.732092 6.138014 2.610541 4.961019 4.963677 5.320446 5.979803 5.761246 6.070675 4.496709 6.736612 7.274621 6.299943 6.969150 6.670934 0.000000 6.885038 5.747720 5.796617 2.033434 6.743248 4.811521 5.634793 4.748900 6.314748 6.349995 4.713054 4.382393 6.336527 5.566840 5.664190 3.236449 4.076654 4.478174 3.967693 3.848859 3.971803 4.952896 5.219046 4.770022 5.622660 5.528830 7.203742 1.088564 7.148904 6.845042 7.174931 4.386800 7.155593 5.901362 3.523934 4.514880 3.750857 3.718761 5.428370 5.901408 5.937816 4.718736 5.124289 6.477212 7.360001 7.728061 7.752831 1.786596 0.000000 7.113114 5.052166 4.662499 2.094184 6.073476 4.243890 5.639990 4.779300 5.957332 6.665781 5.177059 3.925164 6.963487 6.290746 4.887800 2.626203 3.528978 3.535788 3.007437 3.132796 4.049817 4.234283 3.843704 5.062657 5.216925 5.558923 5.966567 1.092221 6.668991 6.593142 7.444736 4.899500 7.913552 6.832412 2.425824 3.179595 3.552295 4.059974 4.378541 4.579541 4.513289 3.138697 5.729429 5.968386 5.949904 6.490850 6.652432 1.795007 1.781625 0.000000 C22H22ClNO4 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 0 0 0 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7737,.9218,.3989;-2.3517,-.6573,-1.8289;-3.1617,-2.5224,1.0706;-.6891,.5887,1.725;-4.7912,-1.2147,.232;-1.0668,-.1216,-1.723;-3.3903,1.4263,-.9332;-3.1667,1.1493,.4303;-3.3065,.3912,-2.0374;-3.7508,2.7246,-1.311;-3.3033,2.1882,1.3622;-2.763,-.1935,.9339;-3.8995,3.7427,-.3733;-3.6701,3.473,.9743;-3.6712,-1.3239,.709;-1.5828,-.3938,1.5617;3.5583,-.5855,-.4888;-.1819,-.9923,-1.3632;2.2231,-1.1246,-.7566;1.1503,-.4279,-1.1765;3.866,.7864,-.5493;4.5891,-1.475,-.1402;-.4459,-2.4496,-1.1077;5.1476,1.2494,-.2815;5.8788,-1.0274,.1308;6.1439,.335,.0557;-4.0054,-3.6718,.8526;.5229,.2345,2.4227;-4.2542,-.145,-2.1261;-3.0958,.8856,-2.9907;-3.9098,2.9406,-2.363;-3.1248,1.9731,2.4099;-4.1812,4.7395,-.695;-3.7739,4.2554,1.7182;-1.3032,-1.3687,1.9479;2.1236,-2.192,-.5819;1.2198,.6384,-1.3673;3.0995,1.509,-.8016;4.3789,-2.5379,-.0826;-1.4867,-2.7094,-1.2793;.1841,-3.059,-1.7624;-.1882,-2.7042,-.0765;5.3698,2.3082,-.3304;6.6614,-1.7273,.3959;-3.4214,-4.5259,1.1913;-4.2446,-3.7739,-.2075;-4.9266,-3.59,1.4326;.3031,.015,3.471;1.1747,1.1037,2.3544;1.0049,-.6223,1.9468; 0.2932565 0.0731280 0.0669806 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= 756 RedAO= T EigKep= 1.40D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.94D-07 NBFU= 750 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= 764 759 762 763 764 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78709804867 -1667.78709805 1 1.661618538068e+03 -9.276379885719e+03 3.263697655205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15552 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.77D-14 1.00D-09 XBig12= 6.17D+02 1.83D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.77D-14 1.00D-09 XBig12= 1.03D+02 1.20D+00. 150 vectors produced by pass 2 Test12= 6.77D-14 1.00D-09 XBig12= 1.21D+00 1.09D-01. 150 vectors produced by pass 3 Test12= 6.77D-14 1.00D-09 XBig12= 6.06D-03 5.91D-03. 150 vectors produced by pass 4 Test12= 6.77D-14 1.00D-09 XBig12= 1.62D-05 2.35D-04. 140 vectors produced by pass 5 Test12= 6.77D-14 1.00D-09 XBig12= 3.26D-08 1.16D-05. 58 vectors produced by pass 6 Test12= 6.77D-14 1.00D-09 XBig12= 5.06D-11 4.20D-07. 3 vectors produced by pass 7 Test12= 6.77D-14 1.00D-09 XBig12= 6.25D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 951 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 445.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 587.760 -17.587 422.795 89.779 -9.407 325.399 621.840 -23.067 468.582 108.830 -14.016 374.658 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT179253.900S Mon May 2 00:44:07 2022 -101.55971 -19.17219 -19.16949 -19.16713 -19.11092 -14.36135 -10.30509 -10.24644 -10.24313 -10.22165 -10.22141 -10.22068 -10.21708 -10.19706 -10.19046 -10.19017 -10.18972 -10.18756 -10.18718 -10.18651 -10.18591 -10.18373 -10.18169 -10.17346 -10.17336 -10.17254 -10.17177 -10.16634 -9.47426 -7.23867 -7.22923 -7.22884 -1.10768 -1.09445 -1.08588 -1.01866 -0.89953 -0.89348 -0.86583 -0.85165 -0.81531 -0.79800 -0.76821 -0.76544 -0.74693 -0.74164 -0.73431 -0.71624 -0.69497 -0.67817 -0.63835 -0.62777 -0.62196 -0.60057 -0.59846 -0.58096 -0.55714 -0.54352 -0.53237 -0.52452 -0.51986 -0.50364 -0.50150 -0.49184 -0.48248 -0.47776 -0.47664 -0.47269 -0.46899 -0.46553 -0.45372 -0.44590 -0.43944 -0.43561 -0.43494 -0.42493 -0.42086 -0.41522 -0.41138 -0.40719 -0.40471 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4.58451 4.80165 4.83222 4.86063 5.05987 5.10177 5.13127 5.18878 5.25730 5.42556 5.43498 5.51369 5.65909 5.78262 5.79378 5.89550 9.77337 23.55517 23.62782 23.78892 23.81981 23.87007 23.88122 23.91897 23.92368 23.93440 23.94328 23.95000 23.97397 23.98637 24.02211 24.02438 24.05876 24.09634 24.09951 24.16751 24.18710 24.21500 24.22615 25.82300 26.11890 26.57335 35.59576 49.92838 49.95202 49.97731 50.05275 215.76433 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 48 49 50 Cl O 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 H H H 0.371966 0.160612 -0.089344 -0.013402 -0.336560 -0.371736 0.812447 -0.076990 -0.341114 -0.418081 -0.135086 0.749378 -0.177142 -0.437590 -0.710827 -0.491291 0.950918 -0.058420 0.100493 -0.558660 -0.946773 -0.183948 -0.812518 -0.598837 -0.500661 0.763855 -0.233320 -0.268620 0.220560 0.171631 0.151776 0.148733 0.156908 0.156943 0.192472 0.162185 0.160890 0.168417 0.161642 0.190536 0.189284 0.191643 0.178561 0.178569 0.177558 0.181787 0.174937 0.177277 0.181617 0.177324 -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 O 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 0.371966 0.160612 -0.089344 -0.013402 -0.336560 -0.371736 0.812447 -0.076990 0.051078 -0.266305 0.013647 0.749378 -0.020234 -0.280647 -0.710827 -0.298819 0.950918 -0.058420 0.262678 -0.397771 -0.778355 -0.022306 -0.241055 -0.420277 -0.322091 0.763855 0.300961 0.267598 0.00000 1.37210286e+00 -1.39474510e+00 1.03072290e+00 5.87760128e+02 -1.75871077e+01 4.22795326e+02 8.97793516e+01 -9.40718738e+00 3.25399243e+02 -0.0021 -0.0016 0.0006 4.2520 4.5177 9.1711 16.7720 20.6737 24.1189 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6371 20.1455 24.0901 43.4725 50.4516 61.4586 62.7685 76.2529 86.1790 89.7085 100.0329 104.2965 119.9235 126.2377 145.6724 151.6148 164.5688 182.0928 185.1339 191.2812 219.0306 246.9867 260.1348 273.6697 284.4336 298.4661 314.6208 335.1260 341.6115 369.4747 371.0458 387.0494 418.7229 428.2614 432.3711 452.1885 484.1420 497.6655 513.9397 515.4375 556.7588 565.8463 610.3160 628.2812 643.9279 656.9433 711.3730 718.9575 724.8008 751.9117 764.1810 781.4550 793.1544 830.5909 831.3994 845.6237 858.5882 866.4236 884.9958 896.7162 926.3531 937.3661 944.6509 966.8925 970.8757 985.2371 996.5697 1000.5952 1004.7629 1021.4452 1023.2103 1031.4896 1051.1174 1052.0712 1063.2497 1085.1319 1096.2610 1122.0589 1144.2560 1152.7146 1171.7644 1173.0875 1185.5202 1198.9808 1207.9777 1214.5893 1216.1646 1237.9803 1267.9564 1286.0583 1294.7285 1302.3541 1313.0224 1316.0700 1323.2902 1332.3481 1351.0209 1374.5423 1403.0710 1408.4841 1417.9206 1436.6869 1464.0606 1466.6717 1471.1593 1472.6737 1474.4819 1475.4591 1476.7916 1484.1931 1487.2340 1487.6414 1520.4216 1520.5368 1598.8629 1605.2761 1623.2124 1638.3662 1641.4496 1658.7302 1679.6481 1682.0080 3032.0970 3037.0997 3041.6377 3045.8014 3092.2997 3092.9377 3108.4665 3122.1564 3151.7465 3151.8624 3155.5864 3155.9739 3164.7637 3166.1101 3167.7904 3171.8805 3174.7428 3176.6481 3184.7331 3187.8120 3200.4089 3201.5537 6.8986 5.4500 3.9960 4.7789 6.5430 5.4258 5.3070 4.3576 3.3194 1.7092 1.4589 2.1086 3.2623 2.5827 4.8081 2.6314 4.0952 3.9600 1.2059 3.8845 5.2793 5.0361 5.7087 3.9308 4.5016 3.9014 3.2760 3.5457 3.7465 4.3591 3.7629 6.3569 2.9587 6.7638 8.8802 3.5090 4.8168 2.9147 4.0821 4.3637 2.9390 4.4593 5.4825 5.5090 7.0776 5.8915 4.9183 4.4000 3.7513 1.5413 4.1739 6.3966 3.0745 1.2706 1.4867 4.5122 4.6402 3.9822 1.4128 1.9450 5.3773 4.6770 1.5918 1.3491 1.4716 1.3651 6.3218 1.1147 1.3239 2.0888 4.0134 2.5000 2.0451 2.3231 4.7301 2.7072 2.9664 2.7108 1.4168 2.1694 1.2716 1.2674 1.1158 1.7827 1.6308 1.1831 2.4753 2.4728 2.3430 1.9774 2.4456 1.9638 2.7026 2.3330 1.8622 1.4411 2.3770 1.5324 1.3791 1.4092 1.4424 2.5197 1.1024 1.1564 1.2613 1.4804 1.0995 1.0438 1.1844 1.1481 1.0579 1.0570 2.2927 2.3288 6.2064 5.9760 5.4559 5.7144 7.5299 5.7212 4.8824 10.7659 1.0319 1.0622 1.0418 1.0298 1.1024 1.0993 1.1079 1.1082 1.1064 1.1045 1.0910 1.0875 1.0975 1.0885 1.0873 1.0898 1.0925 1.0930 1.0885 1.0981 1.0944 1.0953 0.0011 0.0013 0.0014 0.0053 0.0098 0.0121 0.0123 0.0149 0.0145 0.0081 0.0086 0.0135 0.0276 0.0242 0.0601 0.0356 0.0653 0.0774 0.0244 0.0837 0.1492 0.1810 0.2276 0.1735 0.2146 0.2048 0.1911 0.2346 0.2576 0.3506 0.3052 0.5611 0.3056 0.7309 0.9781 0.4227 0.6652 0.4253 0.6353 0.6831 0.5368 0.8412 1.2032 1.2812 1.7291 1.4981 1.4664 1.3400 1.1611 0.5134 1.4361 2.3015 1.1396 0.5164 0.6055 1.9011 2.0154 1.7613 0.6520 0.9215 2.7187 2.4212 0.8369 0.7431 0.8173 0.7807 3.6992 0.6576 0.7875 1.2841 2.4757 1.5672 1.3313 1.5150 3.1506 1.8782 2.1004 2.0108 1.0930 1.6984 1.0287 1.0276 0.9240 1.5099 1.4020 1.0283 2.1570 2.2329 2.2194 1.9270 2.4155 1.9625 2.7453 2.3808 1.9212 1.5073 2.5563 1.7058 1.5996 1.6471 1.7087 3.0642 1.3922 1.4656 1.6084 1.8917 1.4084 1.3388 1.5219 1.4901 1.3787 1.3782 3.1227 3.1723 9.3479 9.0732 8.4697 9.0373 11.9535 9.2745 8.1156 17.9455 5.5894 5.7727 5.6786 5.6287 6.2110 6.1961 6.3073 6.3645 6.4753 6.4646 6.4006 6.3819 6.4764 6.4288 6.4285 6.4602 6.4879 6.4985 6.5046 6.5747 6.6043 6.6148 0.2704 0.9282 0.2134 0.6570 1.4685 3.7149 3.7810 4.5945 0.2875 5.9001 1.9997 0.7235 0.1465 0.0553 0.7421 0.9336 1.8951 1.1306 0.0630 2.3031 4.8978 17.7671 6.9691 3.6093 5.9761 7.3182 23.8911 0.5380 3.2967 31.4016 9.4862 3.7245 0.0771 35.7329 47.7191 2.8703 0.8732 20.0776 8.4119 17.7153 10.8926 13.7560 12.8288 5.8213 0.3895 15.6360 4.4980 6.0748 1.7696 79.4805 23.0304 29.3806 35.1441 8.1911 73.1548 79.0986 70.1598 2.2764 6.1657 8.9508 70.0128 117.1455 15.6035 0.9234 51.9517 0.0207 45.8791 75.0248 3.1532 122.4723 110.9061 216.9142 60.0379 76.0697 88.1021 118.4874 82.2102 175.3004 8.8297 544.7819 1.4751 3.0988 2.5890 18.9109 113.5970 2.4249 82.7693 7.4947 484.9268 147.2347 6.8189 256.5432 92.2233 2.6880 8.9621 2.3556 34.8817 17.3168 36.4475 13.9165 25.1525 20.5214 20.0561 16.6313 30.8338 22.3284 23.7062 12.0194 21.6098 13.1924 18.0350 14.7427 53.7944 101.2081 2.5997 11.0805 7.3969 1.3851 20.9647 706.0505 1.2065 479.2711 82.0442 93.4959 10.9657 44.3486 10.8996 13.8804 33.3908 27.9653 15.6208 14.0464 8.8961 8.3305 6.4058 4.8425 7.6289 11.1900 3.2028 28.9793 3.3931 21.7897 3.6356 2.4081 -0.13 0.10 0.12 -0.06 -0.04 -0.03 -0.00 -0.00 0.01 0.13 -0.09 -0.08 -0.00 0.06 0.10 -0.05 -0.05 -0.07 0.04 -0.01 0.01 0.10 -0.00 0.01 -0.05 -0.02 0.02 0.08 0.00 0.02 0.19 0.01 0.00 0.07 -0.01 0.00 0.17 0.02 0.01 0.23 0.03 0.00 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Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 377.6926999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #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 enoxystrobin CONF142 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 48 49 50 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 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 1 1 1 14.2400000 5.6000000 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 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 784 A 756 A 756 1201 784 105 105 2683.3331441221 50 50 50 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 -0.0582541747 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.487116 0.000000 11.484636 3.541475 0.000000 8.572496 4.116714 4.027545 0.000000 12.746350 3.241836 2.251367 4.723245 0.000000 9.151233 1.396111 4.237560 3.540658 4.346081 0.000000 11.254485 2.494537 4.433892 3.881238 3.208569 2.901522 0.000000 10.942820 3.005385 3.727130 2.851216 2.875215 3.265255 1.409115 0.000000 11.357257 1.433388 4.262602 4.587543 3.151737 2.319090 1.515841 2.585269 0.000000 11.789273 3.696395 5.792244 4.811808 4.356770 3.933804 1.399409 2.419644 2.483905 0.000000 11.190688 4.380168 4.721671 3.086119 3.882087 4.456014 2.420060 1.402265 3.845301 2.762991 0.000000 10.608978 2.831483 2.366714 2.353445 2.376844 3.152971 2.550121 1.489928 3.076641 3.811922 2.479488 0.000000 12.033951 4.886184 6.471514 4.965610 5.073199 4.977852 2.436880 2.812164 3.788564 1.392070 2.405018 4.300496 0.000000 11.738789 5.162943 6.017643 4.215322 4.876705 5.193676 2.811700 2.439003 4.324342 2.406099 1.391313 3.777269 1.393389 0.000000 11.667231 2.937069 1.351514 3.685585 1.222277 3.760722 3.215466 2.539524 3.258406 4.525196 3.591221 1.467426 5.185976 4.804257 0.000000 9.519815 3.486706 2.695331 1.338224 3.568750 3.336168 3.578323 2.484033 4.067072 4.762092 3.109138 1.351688 5.120783 4.433301 2.439995 0.000000 4.563886 6.060482 7.165396 4.931586 8.404228 4.809398 7.247673 7.005801 7.104804 8.065757 7.629040 6.491261 8.623570 8.417990 7.365197 5.538323 0.000000 8.370163 2.244373 4.140566 3.506310 4.882672 1.292549 4.040915 4.088141 3.483120 5.153230 5.223715 3.546369 6.100924 6.129524 4.071766 3.297906 3.862547 0.000000 6.027618 4.721914 5.855663 4.192192 7.084206 3.572533 6.168326 5.969038 5.874878 7.128159 6.782683 5.346489 7.830897 7.672230 6.076997 4.515905 1.464678 2.483778 0.000000 6.940681 3.569587 5.294353 3.582706 6.156678 2.303870 4.910631 4.868899 4.612473 5.828969 5.755320 4.452203 6.598416 6.563467 5.254007 3.868991 2.509302 1.458788 1.346325 0.000000 4.023281 6.510154 7.934851 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7.203742 1.088564 7.148904 6.845042 7.174931 4.386800 7.155593 5.901362 3.523934 4.514880 3.750857 3.718761 5.428370 5.901408 5.937816 4.718736 5.124289 6.477212 7.360001 7.728061 7.752831 1.786596 0.000000 7.113114 5.052166 4.662499 2.094184 6.073476 4.243890 5.639990 4.779300 5.957332 6.665781 5.177059 3.925164 6.963487 6.290746 4.887800 2.626203 3.528978 3.535788 3.007437 3.132796 4.049817 4.234283 3.843704 5.062657 5.216925 5.558923 5.966567 1.092221 6.668991 6.593142 7.444736 4.899500 7.913552 6.832412 2.425824 3.179595 3.552295 4.059974 4.378541 4.579541 4.513289 3.138697 5.729429 5.968386 5.949904 6.490850 6.652432 1.795007 1.781625 0.000000 C22H22ClNO4 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 0 0 0 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7737,.9218,.3989;-2.3517,-.6573,-1.8289;-3.1617,-2.5224,1.0706;-.6891,.5887,1.725;-4.7912,-1.2147,.232;-1.0668,-.1216,-1.723;-3.3903,1.4263,-.9332;-3.1667,1.1493,.4303;-3.3065,.3912,-2.0374;-3.7508,2.7246,-1.311;-3.3033,2.1882,1.3622;-2.763,-.1935,.9339;-3.8995,3.7427,-.3733;-3.6701,3.473,.9743;-3.6712,-1.3239,.709;-1.5828,-.3938,1.5617;3.5583,-.5855,-.4888;-.1819,-.9923,-1.3632;2.2231,-1.1246,-.7566;1.1503,-.4279,-1.1765;3.866,.7864,-.5493;4.5891,-1.475,-.1402;-.4459,-2.4496,-1.1077;5.1476,1.2494,-.2815;5.8788,-1.0274,.1308;6.1439,.335,.0557;-4.0054,-3.6718,.8526;.5229,.2345,2.4227;-4.2542,-.145,-2.1261;-3.0958,.8856,-2.9907;-3.9098,2.9406,-2.363;-3.1248,1.9731,2.4099;-4.1812,4.7395,-.695;-3.7739,4.2554,1.7182;-1.3032,-1.3687,1.9479;2.1236,-2.192,-.5819;1.2198,.6384,-1.3673;3.0995,1.509,-.8016;4.3789,-2.5379,-.0826;-1.4867,-2.7094,-1.2793;.1841,-3.059,-1.7624;-.1882,-2.7042,-.0765;5.3698,2.3082,-.3304;6.6614,-1.7273,.3959;-3.4214,-4.5259,1.1913;-4.2446,-3.7739,-.2075;-4.9266,-3.59,1.4326;.3031,.015,3.471;1.1747,1.1037,2.3544;1.0049,-.6223,1.9468; 0.2932565 0.0731280 0.0669806 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= 756 RedAO= T EigKep= 1.40D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.94D-07 NBFU= 750 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= 766 764 765 766 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78709804885 -1667.78709805 1 1.661618539617e+03 -9.276379887060e+03 3.263697654996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.31419 0.31734 0.32157 0.32407 0.32538 0.33110 0.33376 0.33794 0.34096 0.34416 0.34783 0.35042 0.35364 0.35575 0.36066 0.36576 0.36842 0.37268 0.37569 0.38184 0.38330 0.38475 0.39632 0.39741 0.40497 0.40811 0.41786 0.42327 0.42819 0.43136 0.43676 0.45180 0.45293 0.45456 0.45863 0.45973 0.46242 0.46586 0.47300 0.47799 0.48608 0.48896 0.49437 0.50973 0.51164 0.51405 0.51747 0.52545 0.52833 0.53357 0.53549 0.54444 0.54887 0.55187 0.55529 0.55861 0.56396 0.56859 0.56943 0.57389 0.58094 0.58102 0.58443 0.58879 0.59141 0.59734 0.60364 0.60692 0.60988 0.61434 0.61873 0.62855 0.63078 0.63500 0.64220 0.64612 0.65398 0.65937 0.66363 0.66628 0.67431 0.67536 0.68027 0.68165 0.68432 0.68578 0.69056 0.69399 0.69674 0.70329 0.70619 0.71270 0.71711 0.71918 0.72485 0.72718 0.72921 0.73783 0.74023 0.74562 0.74775 0.75023 0.75289 0.75949 0.76822 0.77178 0.77278 0.77683 0.77891 0.78517 0.79133 0.79461 0.79764 0.80645 0.81193 0.81865 0.82333 0.83091 0.83667 0.83956 0.84227 0.84459 0.84754 0.85451 0.86043 0.86243 0.86539 0.87137 0.87598 0.88770 0.89155 0.90108 0.90728 0.91370 0.91749 0.92437 0.93493 0.93901 0.94888 0.95776 0.96215 0.96500 0.96766 0.97816 0.98560 0.99358 0.99611 0.99923 1.00849 1.01453 1.02482 1.02666 1.03607 1.03874 1.04632 1.05158 1.06837 1.06946 1.07043 1.07426 1.07703 1.08552 1.08703 1.09246 1.09464 1.10612 1.11042 1.12241 1.12519 1.12928 1.13127 1.15289 1.16171 1.16766 1.17320 1.18190 1.19262 1.20005 1.20498 1.22217 1.23031 1.23967 1.24150 1.24287 1.25534 1.27300 1.29152 1.29637 1.30660 1.31476 1.32466 1.33602 1.34450 1.35274 1.37436 1.38481 1.38642 1.40256 1.41025 1.42713 1.43776 1.44455 1.45149 1.46038 1.46592 1.46751 1.47418 1.47883 1.48532 1.49726 1.50093 1.51069 1.51978 1.52455 1.52802 1.53712 1.54279 1.54751 1.55211 1.55500 1.55883 1.56516 1.57310 1.57942 1.58077 1.58435 1.58854 1.59219 1.59977 1.61030 1.61783 1.62166 1.63265 1.64241 1.64701 1.65348 1.66021 1.67331 1.67870 1.68937 1.69419 1.70526 1.70680 1.71283 1.72136 1.72222 1.72846 1.73563 1.73953 1.74292 1.74564 1.75829 1.76194 1.76361 1.77340 1.77688 1.78194 1.78850 1.79940 1.80367 1.81151 1.82525 1.83288 1.84303 1.84793 1.85299 1.86593 1.86657 1.88008 1.88905 1.89451 1.90231 1.90868 1.91204 1.91525 1.92051 1.92823 1.93624 1.94273 1.94492 1.95359 1.96253 1.97431 1.97794 1.98067 1.98543 1.99981 2.00622 2.00898 2.02576 2.04164 2.04538 2.05289 2.05792 2.06469 2.07013 2.07578 2.08330 2.09203 2.09897 2.11413 2.11942 2.13379 2.14605 2.14929 2.15602 2.16794 2.17678 2.19544 2.20254 2.21507 2.21759 2.23469 2.24022 2.25009 2.25739 2.26331 2.27010 2.27812 2.29066 2.30262 2.31843 2.32113 2.34869 2.36240 2.36806 2.38553 2.40484 2.41129 2.41210 2.42540 2.43416 2.44177 2.45035 2.46300 2.49297 2.49749 2.50504 2.51568 2.52413 2.53454 2.53676 2.55365 2.55582 2.56268 2.57327 2.58059 2.58490 2.60338 2.60793 2.61840 2.62444 2.62766 2.63643 2.65028 2.65536 2.65894 2.66367 2.66992 2.68395 2.69982 2.70733 2.71266 2.71684 2.71989 2.73491 2.73961 2.74361 2.75242 2.75768 2.76000 2.76378 2.77010 2.77736 2.78706 2.78836 2.79307 2.80130 2.80689 2.81464 2.82239 2.83291 2.84010 2.84561 2.85455 2.85971 2.86474 2.87612 2.88670 2.88911 2.90383 2.91594 2.92638 2.93300 2.93824 2.95392 2.95630 2.97609 2.98615 3.00671 3.01525 3.02466 3.03929 3.05257 3.06615 3.07266 3.07789 3.07997 3.08693 3.10834 3.11303 3.13291 3.13952 3.15625 3.16065 3.19340 3.19380 3.20313 3.22172 3.22933 3.23760 3.24063 3.25878 3.26161 3.28828 3.29981 3.34416 3.36104 3.37224 3.38135 3.40643 3.42498 3.43931 3.44606 3.47156 3.50083 3.55536 3.55859 3.57384 3.59622 3.60242 3.60956 3.62199 3.66167 3.67231 3.77146 3.79243 3.79839 3.80296 3.81888 3.82891 3.84808 3.85358 3.85855 3.88351 3.94625 4.00073 4.01538 4.03365 4.04468 4.05194 4.06819 4.08426 4.10210 4.12706 4.14666 4.14895 4.17228 4.19587 4.30755 4.33460 4.35874 4.40349 4.44229 4.58451 4.80165 4.83222 4.86063 5.05987 5.10177 5.13127 5.18878 5.25729 5.42556 5.43498 5.51369 5.65909 5.78262 5.79378 5.89550 9.77337 23.55517 23.62782 23.78892 23.81981 23.87007 23.88122 23.91897 23.92368 23.93440 23.94328 23.95000 23.97397 23.98637 24.02211 24.02438 24.05876 24.09634 24.09951 24.16751 24.18710 24.21500 24.22615 25.82300 26.11890 26.57335 35.59576 49.92838 49.95202 49.97731 50.05275 215.76433 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 48 49 50 Cl O 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 H H H 0.371966 0.160612 -0.089344 -0.013402 -0.336560 -0.371736 0.812447 -0.076990 -0.341114 -0.418081 -0.135086 0.749379 -0.177142 -0.437590 -0.710826 -0.491291 0.950917 -0.058420 0.100493 -0.558661 -0.946773 -0.183948 -0.812518 -0.598837 -0.500661 0.763855 -0.233320 -0.268620 0.220560 0.171631 0.151776 0.148733 0.156908 0.156943 0.192472 0.162185 0.160890 0.168417 0.161642 0.190536 0.189284 0.191643 0.178561 0.178569 0.177558 0.181787 0.174937 0.177277 0.181617 0.177324 -0.00000 3.4875 -3.5451 2.6198 5.6209 -212.5567 -146.1484 -164.3184 -6.1208 2.5688 -4.8553 -38.2155 28.1928 10.0227 -6.1208 2.5688 -4.8553 -47.3128 -53.0774 33.4548 -38.4045 -50.2533 -13.6845 -42.6967 3.9313 7.3926 9.8054 -18545.3563 -2949.3208 -1552.4766 -218.1835 94.2355 130.0610 -36.7362 60.5458 -18.5753 -2843.5342 -2947.1526 -790.4669 -119.1299 -31.1354 1.7188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-02T00:00:00.000 0 Wavefunction enoxystrobin CONF142 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.787098 RMSD=3.439e-09 Dipole=1.7335661,-1.3323014,-0.3318106 Quadrupole=-22.909253,11.6364563,11.2727967,-12.7958717,-10.3347633,4.924853 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2916514605 1.5830827365 2.1984834842 0 -2.2837390881 0.6621171918 -1.97803567 0 -2.423911026 -2.8765222466 -1.9987338925 0 -0.7333316429 -1.2932178575 1.2961419637 0 -4.3728157068 -1.7978557931 -1.6717762055 0 -1.1611883179 1.103238444 -1.2748875859 0 -3.7298947477 0.8339660863 0.0472586579 0 -3.3547244773 -0.396243626 0.6229639116 0 -3.4744772597 1.2107684844 -1.3986168634 0 -4.4165978067 1.7679594408 0.8311206779 0 -3.6737841886 -0.638855157 1.9667222329 0 -2.6068731326 -1.449479366 -0.1195301103 0 -4.7419974623 1.507292751 2.1592869334 0 -4.3640098107 0.2950513781 2.7329846785 0 -3.2297637934 -2.0372568466 -1.3111107033 0 -1.3735568197 -1.8504630016 0.2615245777 0 3.5122981364 0.7148591023 -0.2081182398 0 -0.0706712328 0.5109952377 -1.6364179817 0 2.3308314686 0.3960066621 -1.0129486769 0 1.0961761946 0.9097030808 -0.8569548109 0 3.4763509052 1.5526913486 0.9220247608 0 4.7478176907 0.149503371 -0.5674776962 0 0.041284787 -0.5249676469 -2.7194394645 0 4.6240727872 1.8209136684 1.6563281391 0 5.9072985439 0.4084184287 0.1575096473 0 5.8314102043 1.2452049715 1.2647004264 0 -2.9792396978 -3.4678509054 -3.1914009247 0 0.5725824669 -1.8276503642 1.5965486852 0 -4.2692407811 0.8191348728 -2.0377865603 0 -3.4537018378 2.300491873 -1.4973390988 0 -4.6935392204 2.720981388 0.3909718392 0 -3.3784014271 -1.5841007945 2.4083664291 0 -5.2761330593 2.2494733927 2.742604104 0 -4.6023734773 0.0775258625 3.7684117671 0 -0.8423529194 -2.6346454776 -0.268211119 0 2.50297165 -0.3347702294 -1.7979710613 0 0.894258603 1.6473648866 -0.0867019326 0 2.5433213663 1.9998731269 1.2427224269 0 4.8036837215 -0.5031451362 -1.4324147267 0 -0.9156767831 -0.7188259863 -3.1957344826 0 0.7535832852 -0.1892393944 -3.4789120593 0 0.4216402012 -1.4625783509 -2.3061964694 0 4.5814131499 2.4665463221 2.5247590317 0 6.8512678162 -0.0342091856 -0.1351172563 0 -2.1855363827 -4.0908756856 -3.6002307614 0 -3.2579082928 -2.6925384031 -3.9074582726 0 -3.8517949561 -4.0776437498 -2.9495784744 0 0.4832657419 -2.851314648 1.9702509395 0 0.990073462 -1.1853924401 2.369968663 0 1.2131531233 -1.7991728927 0.7123508761 Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2917,1.5831,2.1985;-2.2837,.6621,-1.978;-2.4239,-2.8765,-1.9987;-.7333,-1.2932,1.2961;-4.3728,-1.7979,-1.6718;-1.1612,1.1032,-1.2749;-3.7299,.834,.0473;-3.3547,-.3962,.623;-3.4745,1.2108,-1.3986;-4.4166,1.768,.8311;-3.6738,-.6389,1.9667;-2.6069,-1.4495,-.1195;-4.742,1.5073,2.1593;-4.364,.2951,2.733;-3.2298,-2.0373,-1.3111;-1.3736,-1.8505,.2615;3.5123,.7149,-.2081;-.0707,.511,-1.6364;2.3308,.396,-1.0129;1.0962,.9097,-.857;3.4764,1.5527,.922;4.7478,.1495,-.5675;.0413,-.525,-2.7194;4.6241,1.8209,1.6563;5.9073,.4084,.1575;5.8314,1.2452,1.2647;-2.9792,-3.4679,-3.1914;.5726,-1.8276,1.5965;-4.2692,.8191,-2.0378;-3.4537,2.3005,-1.4973;-4.6935,2.721,.391;-3.3784,-1.5841,2.4084;-5.2761,2.2495,2.7426;-4.6024,.0775,3.7684;-.8424,-2.6346,-.2682;2.503,-.3348,-1.798;.8943,1.6474,-.0867;2.5433,1.9999,1.2427;4.8037,-.5031,-1.4324;-.9157,-.7188,-3.1957;.7536,-.1892,-3.4789;.4216,-1.4626,-2.3062;4.5814,2.4665,2.5248;6.8513,-.0342,-.1351;-2.1855,-4.0909,-3.6002;-3.2579,-2.6925,-3.9075;-3.8518,-4.0776,-2.9496;.4833,-2.8513,1.9703;.9901,-1.1854,2.37;1.2132,-1.7992,.7124; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #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 enoxystrobin CONF142 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 48 49 50 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 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 1 1 1 14.2400000 5.6000000 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 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 784 A 756 A 756 1201 784 105 105 2683.3331441221 50 50 50 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 -0.0582541747 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.487116 0.000000 11.484636 3.541475 0.000000 8.572496 4.116714 4.027545 0.000000 12.746350 3.241836 2.251367 4.723245 0.000000 9.151233 1.396111 4.237560 3.540658 4.346081 0.000000 11.254485 2.494537 4.433892 3.881238 3.208569 2.901522 0.000000 10.942820 3.005385 3.727130 2.851216 2.875215 3.265255 1.409115 0.000000 11.357257 1.433388 4.262602 4.587543 3.151737 2.319090 1.515841 2.585269 0.000000 11.789273 3.696395 5.792244 4.811808 4.356770 3.933804 1.399409 2.419644 2.483905 0.000000 11.190688 4.380168 4.721671 3.086119 3.882087 4.456014 2.420060 1.402265 3.845301 2.762991 0.000000 10.608978 2.831483 2.366714 2.353445 2.376844 3.152971 2.550121 1.489928 3.076641 3.811922 2.479488 0.000000 12.033951 4.886184 6.471514 4.965610 5.073199 4.977852 2.436880 2.812164 3.788564 1.392070 2.405018 4.300496 0.000000 11.738789 5.162943 6.017643 4.215322 4.876705 5.193676 2.811700 2.439003 4.324342 2.406099 1.391313 3.777269 1.393389 0.000000 11.667231 2.937069 1.351514 3.685585 1.222277 3.760722 3.215466 2.539524 3.258406 4.525196 3.591221 1.467426 5.185976 4.804257 0.000000 9.519815 3.486706 2.695331 1.338224 3.568750 3.336168 3.578323 2.484033 4.067072 4.762092 3.109138 1.351688 5.120783 4.433301 2.439995 0.000000 4.563886 6.060482 7.165396 4.931586 8.404228 4.809398 7.247673 7.005801 7.104804 8.065757 7.629040 6.491261 8.623570 8.417990 7.365197 5.538323 0.000000 8.370163 2.244373 4.140566 3.506310 4.882672 1.292549 4.040915 4.088141 3.483120 5.153230 5.223715 3.546369 6.100924 6.129524 4.071766 3.297906 3.862547 0.000000 6.027618 4.721914 5.855663 4.192192 7.084206 3.572533 6.168326 5.969038 5.874878 7.128159 6.782683 5.346489 7.830897 7.672230 6.076997 4.515905 1.464678 2.483778 0.000000 6.940681 3.569587 5.294353 3.582706 6.156678 2.303870 4.910631 4.868899 4.612473 5.828969 5.755320 4.452203 6.598416 6.563467 5.254007 3.868991 2.509302 1.458788 1.346325 0.000000 4.023281 6.510154 7.934851 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6.607353 0.000000 11.385798 2.069820 5.302202 5.302707 4.203766 2.595866 2.147734 3.431889 1.094383 2.575361 4.548397 4.083841 3.957245 4.769286 4.347516 4.964980 7.259578 3.829692 6.109216 4.800602 7.378222 8.529731 4.657433 8.684818 9.692615 9.744527 6.030650 6.544056 1.775276 0.000000 12.174018 3.957051 6.495687 5.711075 4.977719 4.227255 2.146527 3.400491 2.639978 1.085670 3.848557 4.691218 2.145303 3.388030 5.261231 5.651296 8.468719 5.510468 7.531154 6.193453 8.270068 9.832108 6.529120 9.446118 10.852659 10.663765 7.353493 7.062259 3.113827 2.297766 0.000000 11.132167 5.048198 4.690836 2.884103 4.205011 5.069930 3.397856 2.144581 4.723732 3.847319 1.084338 2.646439 3.387942 2.146628 3.749927 2.949454 7.720942 5.629457 6.944175 6.074803 7.683509 8.825898 6.253832 8.729220 9.760159 9.702246 5.921591 4.040871 5.131999 5.509108 4.932869 0.000000 12.597196 5.810212 7.542631 5.939693 6.056700 5.864031 3.414586 3.896730 4.634068 2.150448 3.392927 5.385073 1.084616 2.156809 6.244701 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4.591103 3.995707 4.791115 6.466257 4.180653 6.874000 6.520502 8.119043 7.337891 9.370678 9.035515 4.338293 0.000000 6.793588 3.827209 5.927198 3.634327 6.490306 2.435718 4.697058 4.767999 4.582313 5.390931 5.505485 4.674339 6.068894 6.117906 5.664201 4.183186 2.781805 2.150359 2.118389 1.085452 2.773751 4.162289 3.518224 4.120654 5.169642 5.134539 7.128014 3.874602 5.581615 4.617492 5.710018 5.909599 6.814781 6.894872 4.624325 3.073314 0.000000 4.861464 5.955114 7.678520 4.645832 8.411302 4.567900 6.491665 6.396282 6.619159 6.975935 6.792604 6.346516 7.359252 7.269011 7.493263 5.579406 2.166822 4.164032 2.775895 2.773327 1.083219 3.400073 5.322944 2.128996 3.876436 3.373653 8.947409 4.319600 7.652900 6.600197 7.322406 7.019287 7.965916 7.818918 5.935021 3.833798 2.147333 0.000000 4.870909 7.203270 7.628353 6.223164 9.270475 6.179400 8.763519 8.414014 8.453792 9.761921 9.134550 7.585220 10.395298 10.101202 8.179517 6.545456 2.156412 4.982914 2.664474 4.009103 3.395830 1.084983 4.933290 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4.057863 7.621318 7.188487 2.689736 4.627438 9.203997 6.089080 7.873306 7.330424 10.019566 9.874032 5.275466 11.306975 11.181174 11.826129 1.091640 6.730888 4.998406 6.553479 7.621621 5.928696 8.629142 7.934746 4.281205 7.464473 7.968489 9.767759 9.486629 4.468002 6.050569 5.051213 11.996408 11.782449 1.788838 1.785708 0.000000 8.128351 5.965692 4.919873 2.088587 6.160817 5.373420 5.918607 4.751076 6.596478 6.829639 4.709146 3.985133 6.807097 5.829019 5.021615 2.714634 5.161194 4.961858 4.781012 4.744893 5.427025 5.799257 5.253611 6.250964 6.582706 6.773620 6.245936 1.093398 7.219618 7.352891 7.768135 4.087817 7.732092 6.138014 2.610541 4.961019 4.963677 5.320446 5.979803 5.761246 6.070675 4.496709 6.736612 7.274621 6.299943 6.969150 6.670934 0.000000 6.885038 5.747720 5.796617 2.033434 6.743248 4.811521 5.634793 4.748900 6.314748 6.349995 4.713054 4.382393 6.336527 5.566840 5.664190 3.236449 4.076654 4.478174 3.967693 3.848859 3.971803 4.952896 5.219046 4.770022 5.622660 5.528830 7.203742 1.088564 7.148904 6.845042 7.174931 4.386800 7.155593 5.901362 3.523934 4.514880 3.750857 3.718761 5.428370 5.901408 5.937816 4.718736 5.124289 6.477212 7.360001 7.728061 7.752831 1.786596 0.000000 7.113114 5.052166 4.662499 2.094184 6.073476 4.243890 5.639990 4.779300 5.957332 6.665781 5.177059 3.925164 6.963487 6.290746 4.887800 2.626203 3.528978 3.535788 3.007437 3.132796 4.049817 4.234283 3.843704 5.062657 5.216925 5.558923 5.966567 1.092221 6.668991 6.593142 7.444736 4.899500 7.913552 6.832412 2.425824 3.179595 3.552295 4.059974 4.378541 4.579541 4.513289 3.138697 5.729429 5.968386 5.949904 6.490850 6.652432 1.795007 1.781625 0.000000 C22H22ClNO4 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 0 0 0 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7737,.9218,.3989;-2.3517,-.6573,-1.8289;-3.1617,-2.5224,1.0706;-.6891,.5887,1.725;-4.7912,-1.2147,.232;-1.0668,-.1216,-1.723;-3.3903,1.4263,-.9332;-3.1667,1.1493,.4303;-3.3065,.3912,-2.0374;-3.7508,2.7246,-1.311;-3.3033,2.1882,1.3622;-2.763,-.1935,.9339;-3.8995,3.7427,-.3733;-3.6701,3.473,.9743;-3.6712,-1.3239,.709;-1.5828,-.3938,1.5617;3.5583,-.5855,-.4888;-.1819,-.9923,-1.3632;2.2231,-1.1246,-.7566;1.1503,-.4279,-1.1765;3.866,.7864,-.5493;4.5891,-1.475,-.1402;-.4459,-2.4496,-1.1077;5.1476,1.2494,-.2815;5.8788,-1.0274,.1308;6.1439,.335,.0557;-4.0054,-3.6718,.8526;.5229,.2345,2.4227;-4.2542,-.145,-2.1261;-3.0958,.8856,-2.9907;-3.9098,2.9406,-2.363;-3.1248,1.9731,2.4099;-4.1812,4.7395,-.695;-3.7739,4.2554,1.7182;-1.3032,-1.3687,1.9479;2.1236,-2.192,-.5819;1.2198,.6384,-1.3673;3.0995,1.509,-.8016;4.3789,-2.5379,-.0826;-1.4867,-2.7094,-1.2793;.1841,-3.059,-1.7624;-.1882,-2.7042,-.0765;5.3698,2.3082,-.3304;6.6614,-1.7273,.3959;-3.4214,-4.5259,1.1913;-4.2446,-3.7739,-.2075;-4.9266,-3.59,1.4326;.3031,.015,3.471;1.1747,1.1037,2.3544;1.0049,-.6223,1.9468; 0.2932565 0.0731280 0.0669806 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= 756 RedAO= T EigKep= 1.40D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.94D-07 NBFU= 750 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= 766 764 765 766 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78709804884 -1667.78709805 1 1.661618539617e+03 -9.276379887060e+03 3.263697654996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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 3.7608 329.67 0.6928 0.000 104 106 -0.28606 105 106 0.63599 -1667.64888975 2 Singlet-A 3.9001 317.90 0.3172 0.000 104 106 0.64183 105 106 0.27776 3 Singlet-A 4.1986 295.30 0.0723 0.000 105 106 0.10091 105 107 0.69188 4 Singlet-A 4.3843 282.79 0.0167 0.000 99 106 0.13186 103 106 0.68384 5 Singlet-A 4.4562 278.23 0.0334 0.000 100 106 -0.35873 105 108 0.58741 6 Singlet-A 4.6213 268.29 0.2589 0.000 102 107 0.11765 104 107 0.67587 7 Singlet-A 4.7627 260.32 0.0084 0.000 99 106 -0.17294 102 106 0.65232 103 106 0.10977 103 107 -0.10108 8 Singlet-A 4.8381 256.27 0.0045 0.000 102 106 0.12300 103 107 0.60672 103 109 0.10767 104 110 -0.26329 9 Singlet-A 4.9005 253.00 0.0014 0.000 99 106 0.40920 100 106 0.10871 101 106 -0.38210 105 109 -0.30488 105 111 0.17634 10 Singlet-A 4.9594 250.00 0.0159 0.000 99 106 0.45561 101 106 0.16074 102 106 0.16268 104 109 -0.10960 105 109 0.43207 PT70992S Mon May 2 01:59:47 2022 -101.55971 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-0.01546 -0.00288 0.00151 0.00725 0.00904 0.01338 0.02125 0.02375 0.02541 0.03175 0.03598 0.03797 0.04120 0.04432 0.04589 0.05151 0.05209 0.05669 0.05891 0.05985 0.06270 0.06509 0.06672 0.06912 0.07354 0.07744 0.07961 0.08438 0.08567 0.08955 0.09215 0.09392 0.09519 0.09997 0.10400 0.10598 0.10890 0.11322 0.11754 0.11837 0.12164 0.12413 0.12632 0.12933 0.13224 0.13462 0.13716 0.13939 0.14053 0.14354 0.14472 0.14865 0.15050 0.15304 0.15398 0.15731 0.15941 0.16210 0.16588 0.16949 0.17033 0.17205 0.17542 0.17687 0.17777 0.18235 0.18446 0.18509 0.18828 0.19373 0.19464 0.19678 0.19883 0.20186 0.20426 0.20612 0.20812 0.21028 0.21138 0.21315 0.21502 0.21698 0.22113 0.22357 0.22556 0.22723 0.22883 0.22907 0.23289 0.23435 0.23744 0.23950 0.24050 0.24244 0.24362 0.24826 0.24966 0.25259 0.25619 0.25791 0.25989 0.26313 0.26721 0.26885 0.27131 0.27433 0.27596 0.28097 0.28463 0.28516 0.28877 0.29325 0.29449 0.29894 0.30008 0.30307 0.30924 0.30975 0.31285 0.31419 0.31734 0.32157 0.32407 0.32538 0.33110 0.33376 0.33794 0.34096 0.34416 0.34783 0.35042 0.35364 0.35575 0.36066 0.36576 0.36842 0.37268 0.37569 0.38184 0.38330 0.38475 0.39632 0.39741 0.40497 0.40811 0.41786 0.42327 0.42819 0.43136 0.43676 0.45180 0.45293 0.45456 0.45863 0.45973 0.46242 0.46586 0.47300 0.47799 0.48608 0.48896 0.49437 0.50973 0.51164 0.51405 0.51747 0.52545 0.52833 0.53357 0.53549 0.54444 0.54887 0.55187 0.55529 0.55861 0.56396 0.56859 0.56943 0.57389 0.58094 0.58102 0.58443 0.58879 0.59141 0.59734 0.60364 0.60692 0.60988 0.61434 0.61873 0.62855 0.63078 0.63500 0.64220 0.64612 0.65398 0.65937 0.66363 0.66628 0.67431 0.67536 0.68027 0.68165 0.68432 0.68578 0.69056 0.69399 0.69674 0.70329 0.70619 0.71270 0.71711 0.71918 0.72485 0.72718 0.72921 0.73783 0.74023 0.74562 0.74775 0.75023 0.75289 0.75949 0.76822 0.77178 0.77278 0.77683 0.77891 0.78517 0.79133 0.79461 0.79764 0.80645 0.81193 0.81865 0.82333 0.83091 0.83667 0.83956 0.84227 0.84459 0.84754 0.85451 0.86043 0.86243 0.86539 0.87137 0.87598 0.88770 0.89155 0.90108 0.90728 0.91370 0.91749 0.92437 0.93493 0.93901 0.94888 0.95776 0.96215 0.96500 0.96766 0.97816 0.98560 0.99358 0.99611 0.99923 1.00849 1.01453 1.02482 1.02666 1.03607 1.03874 1.04632 1.05158 1.06837 1.06946 1.07043 1.07426 1.07703 1.08552 1.08703 1.09246 1.09464 1.10612 1.11042 1.12241 1.12519 1.12928 1.13127 1.15289 1.16171 1.16766 1.17320 1.18190 1.19262 1.20005 1.20498 1.22217 1.23031 1.23967 1.24150 1.24287 1.25534 1.27300 1.29152 1.29637 1.30660 1.31476 1.32466 1.33602 1.34450 1.35274 1.37436 1.38481 1.38642 1.40256 1.41025 1.42713 1.43776 1.44455 1.45149 1.46038 1.46592 1.46751 1.47418 1.47883 1.48532 1.49726 1.50093 1.51069 1.51978 1.52455 1.52802 1.53712 1.54279 1.54751 1.55211 1.55500 1.55883 1.56516 1.57310 1.57942 1.58077 1.58435 1.58854 1.59219 1.59977 1.61030 1.61783 1.62166 1.63265 1.64241 1.64701 1.65348 1.66021 1.67331 1.67870 1.68937 1.69419 1.70526 1.70680 1.71283 1.72136 1.72222 1.72846 1.73563 1.73953 1.74292 1.74564 1.75829 1.76194 1.76361 1.77340 1.77688 1.78194 1.78850 1.79940 1.80367 1.81151 1.82525 1.83288 1.84303 1.84793 1.85299 1.86593 1.86657 1.88008 1.88905 1.89451 1.90231 1.90868 1.91204 1.91525 1.92051 1.92823 1.93624 1.94273 1.94492 1.95359 1.96253 1.97431 1.97794 1.98067 1.98543 1.99981 2.00622 2.00898 2.02576 2.04164 2.04538 2.05289 2.05792 2.06469 2.07013 2.07578 2.08330 2.09203 2.09897 2.11413 2.11942 2.13379 2.14605 2.14929 2.15602 2.16794 2.17678 2.19544 2.20254 2.21507 2.21759 2.23469 2.24022 2.25009 2.25739 2.26331 2.27010 2.27812 2.29066 2.30262 2.31843 2.32113 2.34869 2.36240 2.36806 2.38553 2.40484 2.41129 2.41210 2.42540 2.43416 2.44177 2.45035 2.46300 2.49297 2.49749 2.50504 2.51568 2.52413 2.53454 2.53676 2.55365 2.55582 2.56268 2.57327 2.58059 2.58490 2.60338 2.60793 2.61840 2.62444 2.62766 2.63643 2.65028 2.65536 2.65894 2.66367 2.66992 2.68395 2.69982 2.70733 2.71266 2.71684 2.71989 2.73491 2.73961 2.74361 2.75242 2.75768 2.76000 2.76378 2.77010 2.77736 2.78706 2.78836 2.79307 2.80130 2.80689 2.81464 2.82239 2.83291 2.84010 2.84561 2.85455 2.85971 2.86474 2.87612 2.88670 2.88911 2.90383 2.91594 2.92638 2.93300 2.93824 2.95392 2.95630 2.97609 2.98615 3.00671 3.01525 3.02466 3.03929 3.05257 3.06615 3.07266 3.07789 3.07997 3.08693 3.10834 3.11303 3.13291 3.13952 3.15625 3.16065 3.19340 3.19380 3.20313 3.22172 3.22933 3.23760 3.24063 3.25878 3.26161 3.28828 3.29981 3.34416 3.36104 3.37224 3.38135 3.40643 3.42498 3.43931 3.44606 3.47156 3.50083 3.55536 3.55859 3.57384 3.59622 3.60242 3.60956 3.62199 3.66167 3.67231 3.77146 3.79243 3.79839 3.80296 3.81888 3.82891 3.84808 3.85358 3.85855 3.88351 3.94625 4.00073 4.01538 4.03365 4.04468 4.05194 4.06819 4.08426 4.10210 4.12706 4.14666 4.14895 4.17228 4.19587 4.30755 4.33460 4.35874 4.40349 4.44229 4.58451 4.80165 4.83222 4.86063 5.05987 5.10177 5.13127 5.18878 5.25729 5.42556 5.43498 5.51369 5.65909 5.78262 5.79378 5.89550 9.77337 23.55517 23.62782 23.78892 23.81981 23.87007 23.88122 23.91897 23.92368 23.93440 23.94328 23.95000 23.97397 23.98637 24.02211 24.02438 24.05876 24.09634 24.09951 24.16751 24.18710 24.21500 24.22615 25.82300 26.11890 26.57335 35.59576 49.92838 49.95202 49.97731 50.05275 215.76433 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 48 49 50 Cl O 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 H H H 0.371966 0.160612 -0.089344 -0.013402 -0.336560 -0.371736 0.812447 -0.076990 -0.341114 -0.418081 -0.135086 0.749379 -0.177142 -0.437590 -0.710826 -0.491291 0.950917 -0.058420 0.100493 -0.558661 -0.946773 -0.183948 -0.812518 -0.598837 -0.500661 0.763855 -0.233320 -0.268620 0.220560 0.171631 0.151776 0.148733 0.156908 0.156943 0.192472 0.162185 0.160890 0.168417 0.161642 0.190536 0.189284 0.191643 0.178561 0.178569 0.177558 0.181787 0.174937 0.177277 0.181617 0.177324 -0.00000 3.4875 -3.5451 2.6198 5.6209 -212.5567 -146.1484 -164.3184 -6.1208 2.5688 -4.8553 -38.2155 28.1928 10.0227 -6.1208 2.5688 -4.8553 -47.3128 -53.0774 33.4548 -38.4045 -50.2533 -13.6845 -42.6967 3.9313 7.3926 9.8054 -18545.3563 -2949.3208 -1552.4766 -218.1835 94.2355 130.0610 -36.7362 60.5458 -18.5753 -2843.5342 -2947.1526 -790.4669 -119.1299 -31.1354 1.7188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-02T00:00:00.000 0 Electronic spectrum enoxystrobin CONF142 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.787098 RMSD=3.865e-09 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2916514605 1.5830827365 2.1984834842 0 -2.2837390881 0.6621171918 -1.97803567 0 -2.423911026 -2.8765222466 -1.9987338925 0 -0.7333316429 -1.2932178575 1.2961419637 0 -4.3728157068 -1.7978557931 -1.6717762055 0 -1.1611883179 1.103238444 -1.2748875859 0 -3.7298947477 0.8339660863 0.0472586579 0 -3.3547244773 -0.396243626 0.6229639116 0 -3.4744772597 1.2107684844 -1.3986168634 0 -4.4165978067 1.7679594408 0.8311206779 0 -3.6737841886 -0.638855157 1.9667222329 0 -2.6068731326 -1.449479366 -0.1195301103 0 -4.7419974623 1.507292751 2.1592869334 0 -4.3640098107 0.2950513781 2.7329846785 0 -3.2297637934 -2.0372568466 -1.3111107033 0 -1.3735568197 -1.8504630016 0.2615245777 0 3.5122981364 0.7148591023 -0.2081182398 0 -0.0706712328 0.5109952377 -1.6364179817 0 2.3308314686 0.3960066621 -1.0129486769 0 1.0961761946 0.9097030808 -0.8569548109 0 3.4763509052 1.5526913486 0.9220247608 0 4.7478176907 0.149503371 -0.5674776962 0 0.041284787 -0.5249676469 -2.7194394645 0 4.6240727872 1.8209136684 1.6563281391 0 5.9072985439 0.4084184287 0.1575096473 0 5.8314102043 1.2452049715 1.2647004264 0 -2.9792396978 -3.4678509054 -3.1914009247 0 0.5725824669 -1.8276503642 1.5965486852 0 -4.2692407811 0.8191348728 -2.0377865603 0 -3.4537018378 2.300491873 -1.4973390988 0 -4.6935392204 2.720981388 0.3909718392 0 -3.3784014271 -1.5841007945 2.4083664291 0 -5.2761330593 2.2494733927 2.742604104 0 -4.6023734773 0.0775258625 3.7684117671 0 -0.8423529194 -2.6346454776 -0.268211119 0 2.50297165 -0.3347702294 -1.7979710613 0 0.894258603 1.6473648866 -0.0867019326 0 2.5433213663 1.9998731269 1.2427224269 0 4.8036837215 -0.5031451362 -1.4324147267 0 -0.9156767831 -0.7188259863 -3.1957344826 0 0.7535832852 -0.1892393944 -3.4789120593 0 0.4216402012 -1.4625783509 -2.3061964694 0 4.5814131499 2.4665463221 2.5247590317 0 6.8512678162 -0.0342091856 -0.1351172563 0 -2.1855363827 -4.0908756856 -3.6002307614 0 -3.2579082928 -2.6925384031 -3.9074582726 0 -3.8517949561 -4.0776437498 -2.9495784744 0 0.4832657419 -2.851314648 1.9702509395 0 0.990073462 -1.1853924401 2.369968663 0 1.2131531233 -1.7991728927 0.7123508761 Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2917,1.5831,2.1985;-2.2837,.6621,-1.978;-2.4239,-2.8765,-1.9987;-.7333,-1.2932,1.2961;-4.3728,-1.7979,-1.6718;-1.1612,1.1032,-1.2749;-3.7299,.834,.0473;-3.3547,-.3962,.623;-3.4745,1.2108,-1.3986;-4.4166,1.768,.8311;-3.6738,-.6389,1.9667;-2.6069,-1.4495,-.1195;-4.742,1.5073,2.1593;-4.364,.2951,2.733;-3.2298,-2.0373,-1.3111;-1.3736,-1.8505,.2615;3.5123,.7149,-.2081;-.0707,.511,-1.6364;2.3308,.396,-1.0129;1.0962,.9097,-.857;3.4764,1.5527,.922;4.7478,.1495,-.5675;.0413,-.525,-2.7194;4.6241,1.8209,1.6563;5.9073,.4084,.1575;5.8314,1.2452,1.2647;-2.9792,-3.4679,-3.1914;.5726,-1.8276,1.5965;-4.2692,.8191,-2.0378;-3.4537,2.3005,-1.4973;-4.6935,2.721,.391;-3.3784,-1.5841,2.4084;-5.2761,2.2495,2.7426;-4.6024,.0775,3.7684;-.8424,-2.6346,-.2682;2.503,-.3348,-1.798;.8943,1.6474,-.0867;2.5433,1.9999,1.2427;4.8037,-.5031,-1.4324;-.9157,-.7188,-3.1957;.7536,-.1892,-3.4789;.4216,-1.4626,-2.3062;4.5814,2.4665,2.5248;6.8513,-.0342,-.1351;-2.1855,-4.0909,-3.6002;-3.2579,-2.6925,-3.9075;-3.8518,-4.0776,-2.9496;.4833,-2.8513,1.9703;.9901,-1.1854,2.37;1.2132,-1.7992,.7124; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #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 enoxystrobin CONF142 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 48 49 50 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 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 1 1 1 14.2400000 5.6000000 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 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 1466 A 1298 A 1298 1883 1466 105 105 2683.3331441221 50 50 50 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 -0.0582541747 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.487116 0.000000 11.484636 3.541475 0.000000 8.572496 4.116714 4.027545 0.000000 12.746350 3.241836 2.251367 4.723245 0.000000 9.151233 1.396111 4.237560 3.540658 4.346081 0.000000 11.254485 2.494537 4.433892 3.881238 3.208569 2.901522 0.000000 10.942820 3.005385 3.727130 2.851216 2.875215 3.265255 1.409115 0.000000 11.357257 1.433388 4.262602 4.587543 3.151737 2.319090 1.515841 2.585269 0.000000 11.789273 3.696395 5.792244 4.811808 4.356770 3.933804 1.399409 2.419644 2.483905 0.000000 11.190688 4.380168 4.721671 3.086119 3.882087 4.456014 2.420060 1.402265 3.845301 2.762991 0.000000 10.608978 2.831483 2.366714 2.353445 2.376844 3.152971 2.550121 1.489928 3.076641 3.811922 2.479488 0.000000 12.033951 4.886184 6.471514 4.965610 5.073199 4.977852 2.436880 2.812164 3.788564 1.392070 2.405018 4.300496 0.000000 11.738789 5.162943 6.017643 4.215322 4.876705 5.193676 2.811700 2.439003 4.324342 2.406099 1.391313 3.777269 1.393389 0.000000 11.667231 2.937069 1.351514 3.685585 1.222277 3.760722 3.215466 2.539524 3.258406 4.525196 3.591221 1.467426 5.185976 4.804257 0.000000 9.519815 3.486706 2.695331 1.338224 3.568750 3.336168 3.578323 2.484033 4.067072 4.762092 3.109138 1.351688 5.120783 4.433301 2.439995 0.000000 4.563886 6.060482 7.165396 4.931586 8.404228 4.809398 7.247673 7.005801 7.104804 8.065757 7.629040 6.491261 8.623570 8.417990 7.365197 5.538323 0.000000 8.370163 2.244373 4.140566 3.506310 4.882672 1.292549 4.040915 4.088141 3.483120 5.153230 5.223715 3.546369 6.100924 6.129524 4.071766 3.297906 3.862547 0.000000 6.027618 4.721914 5.855663 4.192192 7.084206 3.572533 6.168326 5.969038 5.874878 7.128159 6.782683 5.346489 7.830897 7.672230 6.076997 4.515905 1.464678 2.483778 0.000000 6.940681 3.569587 5.294353 3.582706 6.156678 2.303870 4.910631 4.868899 4.612473 5.828969 5.755320 4.452203 6.598416 6.563467 5.254007 3.868991 2.509302 1.458788 1.346325 0.000000 4.023281 6.510154 7.934851 5.095154 8.919831 5.151233 7.294639 7.109949 7.335959 7.896407 7.551073 6.863198 8.311085 8.144476 7.927585 5.961487 1.407295 4.495790 2.528687 3.040302 0.000000 4.022037 7.189940 7.914482 5.966366 9.391360 6.027138 8.527485 8.207690 8.332059 9.410738 8.829896 7.539820 9.966716 9.692246 8.305222 6.492945 1.405445 4.948853 2.470026 3.741148 2.409187 0.000000 9.010974 2.713777 3.482300 4.161146 4.711913 2.486710 4.870638 4.766666 4.137383 6.143021 5.981206 3.824525 7.128243 7.057477 3.869130 3.555961 4.460027 1.502893 3.000388 2.576805 5.420019 5.218937 0.000000 2.732485 7.891088 9.224937 6.207200 10.252598 6.525054 8.564575 8.345348 8.677066 9.078408 8.660325 8.132387 9.384807 9.180037 9.239801 7.169103 2.436300 5.882065 3.796624 4.426392 1.388672 2.784643 6.756659 0.000000 2.731638 8.468649 9.211367 6.949102 10.672145 7.245553 9.647214 9.308555 9.543742 10.434795 9.806487 8.718925 10.891379 10.589887 9.572047 7.623924 2.442052 6.242181 3.763143 4.942400 2.793448 1.391776 6.599861 2.426575 0.000000 1.765904 8.758480 9.787184 7.038495 11.045784 7.440840 9.647271 9.353676 9.679565 10.270488 9.715515 8.965603 10.614421 10.344334 9.975682 7.905762 2.797989 6.617410 4.261792 5.199656 2.399641 2.394078 7.247926 1.393728 1.389907 0.000000 12.651245 4.360345 1.442399 5.469111 2.653337 5.279507 5.436730 4.911735 5.034761 6.757247 5.923837 3.694438 7.515932 7.153696 2.375890 4.137252 8.278593 5.168071 6.918953 6.420407 9.154276 8.926233 4.243451 10.453797 10.257252 10.940626 0.000000 7.559187 5.209143 4.796370 1.442662 5.927883 4.454348 5.291107 4.291915 5.880621 6.197274 4.425143 3.632751 6.299467 5.492476 4.791269 2.360142 4.285219 4.041672 3.852994 3.713076 4.507057 5.101445 4.539495 5.452538 5.960707 6.099822 6.183054 0.000000 12.336281 1.992597 4.130938 5.299035 2.644491 3.212899 2.153724 3.064813 1.092503 3.025328 4.303068 3.404377 4.279309 4.800407 3.125307 4.560545 7.994430 4.228952 6.692554 5.494567 8.324228 9.160653 4.566387 9.681997 10.418732 10.635371 4.623113 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7.168337 3.827950 3.156957 4.323810 2.141487 2.961729 2.860598 5.370710 4.933332 1.092956 6.644047 6.297851 7.024885 4.046071 3.922688 5.223277 5.461980 7.137363 6.056582 8.469612 8.032030 2.669233 2.421195 3.849840 5.393044 4.570154 1.769989 1.762623 0.000000 2.869208 8.406036 9.903784 6.625092 10.769134 7.019501 8.825031 8.648391 9.048051 9.182627 8.837602 8.602266 9.379751 9.207570 9.798603 7.695484 3.417606 6.540754 4.676284 5.099669 2.150593 3.867597 7.554041 1.082974 3.405544 2.154510 11.182800 5.947472 10.092812 8.987097 9.520637 8.931962 9.862342 9.570581 7.952363 5.554574 4.591938 2.452595 4.952544 8.549189 7.599312 7.488649 0.000000 2.873197 9.345029 9.878297 7.820470 11.465244 8.172657 10.618286 10.240509 10.476994 11.451909 10.749886 9.563455 11.918235 11.580884 10.345161 8.432309 3.422740 7.103829 4.624934 5.876487 3.876321 2.155270 7.300372 3.407515 1.082879 2.153253 10.852172 6.755515 11.314330 10.653585 11.880674 10.654464 12.671635 12.101071 8.122302 4.665094 6.189991 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4.057863 7.621318 7.188487 2.689736 4.627438 9.203997 6.089080 7.873306 7.330424 10.019566 9.874032 5.275466 11.306975 11.181174 11.826129 1.091640 6.730888 4.998406 6.553479 7.621621 5.928696 8.629142 7.934746 4.281205 7.464473 7.968489 9.767759 9.486629 4.468002 6.050569 5.051213 11.996408 11.782449 1.788838 1.785708 0.000000 8.128351 5.965692 4.919873 2.088587 6.160817 5.373420 5.918607 4.751076 6.596478 6.829639 4.709146 3.985133 6.807097 5.829019 5.021615 2.714634 5.161194 4.961858 4.781012 4.744893 5.427025 5.799257 5.253611 6.250964 6.582706 6.773620 6.245936 1.093398 7.219618 7.352891 7.768135 4.087817 7.732092 6.138014 2.610541 4.961019 4.963677 5.320446 5.979803 5.761246 6.070675 4.496709 6.736612 7.274621 6.299943 6.969150 6.670934 0.000000 6.885038 5.747720 5.796617 2.033434 6.743248 4.811521 5.634793 4.748900 6.314748 6.349995 4.713054 4.382393 6.336527 5.566840 5.664190 3.236449 4.076654 4.478174 3.967693 3.848859 3.971803 4.952896 5.219046 4.770022 5.622660 5.528830 7.203742 1.088564 7.148904 6.845042 7.174931 4.386800 7.155593 5.901362 3.523934 4.514880 3.750857 3.718761 5.428370 5.901408 5.937816 4.718736 5.124289 6.477212 7.360001 7.728061 7.752831 1.786596 0.000000 7.113114 5.052166 4.662499 2.094184 6.073476 4.243890 5.639990 4.779300 5.957332 6.665781 5.177059 3.925164 6.963487 6.290746 4.887800 2.626203 3.528978 3.535788 3.007437 3.132796 4.049817 4.234283 3.843704 5.062657 5.216925 5.558923 5.966567 1.092221 6.668991 6.593142 7.444736 4.899500 7.913552 6.832412 2.425824 3.179595 3.552295 4.059974 4.378541 4.579541 4.513289 3.138697 5.729429 5.968386 5.949904 6.490850 6.652432 1.795007 1.781625 0.000000 C22H22ClNO4 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 0 0 0 377.6926999999997 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;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7737,.9218,.3989;-2.3517,-.6573,-1.8289;-3.1617,-2.5224,1.0706;-.6891,.5887,1.725;-4.7912,-1.2147,.232;-1.0668,-.1216,-1.723;-3.3903,1.4263,-.9332;-3.1667,1.1493,.4303;-3.3065,.3912,-2.0374;-3.7508,2.7246,-1.311;-3.3033,2.1882,1.3622;-2.763,-.1935,.9339;-3.8995,3.7427,-.3733;-3.6701,3.473,.9743;-3.6712,-1.3239,.709;-1.5828,-.3938,1.5617;3.5583,-.5855,-.4888;-.1819,-.9923,-1.3632;2.2231,-1.1246,-.7566;1.1503,-.4279,-1.1765;3.866,.7864,-.5493;4.5891,-1.475,-.1402;-.4459,-2.4496,-1.1077;5.1476,1.2494,-.2815;5.8788,-1.0274,.1308;6.1439,.335,.0557;-4.0054,-3.6718,.8526;.5229,.2345,2.4227;-4.2542,-.145,-2.1261;-3.0958,.8856,-2.9907;-3.9098,2.9406,-2.363;-3.1248,1.9731,2.4099;-4.1812,4.7395,-.695;-3.7739,4.2554,1.7182;-1.3032,-1.3687,1.9479;2.1236,-2.192,-.5819;1.2198,.6384,-1.3673;3.0995,1.509,-.8016;4.3789,-2.5379,-.0826;-1.4867,-2.7094,-1.2793;.1841,-3.059,-1.7624;-.1882,-2.7042,-.0765;5.3698,2.3082,-.3304;6.6614,-1.7273,.3959;-3.4214,-4.5259,1.1913;-4.2446,-3.7739,-.2075;-4.9266,-3.59,1.4326;.3031,.015,3.471;1.1747,1.1037,2.3544;1.0049,-.6223,1.9468; 0.2932565 0.0731280 0.0669806 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= 1298 RedAO= T EigKep= 1.07D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 7.74D-07 NBFU= 1291 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= 1412 1410 1412 1412 1412 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.79340915780 -1667.87507179548 -0.081662637684 -1667.87508496656 -0.000013171081 -1667.87543978882 -0.000354822256 -1667.87549826408 -0.000058475257 -1667.87550469838 -0.000006434308 -1667.87550536619 -0.000000667802 -1667.87550543113 -0.000000064942 -1667.87550543806 -0.000000006930 -1667.87550543879 -0.000000000729 -1667.87550543877 0.000000000019 -1667.87550543877 -0.000000000003 -1667.87550544 12 1.661222050490e+03 -9.276390822000e+03 3.264016671674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.29804 0.30192 0.30325 0.30370 0.30757 0.30940 0.31246 0.31613 0.31800 0.31979 0.32310 0.32632 0.32833 0.33018 0.33556 0.33571 0.34102 0.34611 0.34824 0.35059 0.35447 0.35626 0.35842 0.36113 0.36121 0.36402 0.36982 0.37253 0.37669 0.37822 0.38417 0.38704 0.38900 0.39127 0.39281 0.39703 0.39922 0.40110 0.40315 0.40842 0.41103 0.41687 0.41867 0.42514 0.42631 0.42769 0.43254 0.43273 0.43594 0.43940 0.44070 0.44235 0.44477 0.44666 0.45153 0.45548 0.45951 0.46184 0.46328 0.46890 0.47071 0.47785 0.47951 0.48266 0.48393 0.48548 0.48977 0.49278 0.49764 0.50149 0.50441 0.50715 0.50899 0.51028 0.51622 0.51760 0.52055 0.52105 0.52848 0.52981 0.53235 0.53834 0.54184 0.54454 0.54843 0.55096 0.55143 0.55598 0.55922 0.56144 0.56474 0.56996 0.57234 0.57654 0.57803 0.58290 0.58563 0.58630 0.58811 0.58987 0.59359 0.59476 0.59913 0.60156 0.60361 0.60749 0.61141 0.61280 0.61300 0.61663 0.61965 0.62245 0.62307 0.62897 0.63169 0.63506 0.63890 0.63993 0.64150 0.64547 0.65028 0.65123 0.65202 0.65437 0.66168 0.66406 0.66660 0.67114 0.67399 0.67499 0.68141 0.68544 0.69166 0.69319 0.69487 0.69722 0.70270 0.70638 0.70787 0.71322 0.71595 0.72076 0.72310 0.72769 0.73170 0.73480 0.73962 0.74172 0.74226 0.74703 0.75178 0.75569 0.75819 0.76332 0.76650 0.76946 0.77365 0.77664 0.78253 0.78417 0.78886 0.79130 0.79654 0.80200 0.80331 0.80998 0.81224 0.81790 0.81961 0.82523 0.82763 0.83045 0.83734 0.84420 0.84676 0.84901 0.85196 0.85450 0.86271 0.86649 0.87045 0.87508 0.88024 0.88303 0.88970 0.89182 0.89873 0.90267 0.90950 0.91333 0.91888 0.92089 0.92629 0.93425 0.93867 0.94144 0.94719 0.95173 0.95391 0.95769 0.95966 0.96287 0.97237 0.97576 0.97853 0.98425 0.98717 0.99162 0.99944 1.00346 1.00505 1.01462 1.02233 1.02362 1.02744 1.03519 1.03820 1.04468 1.04699 1.05265 1.05997 1.06204 1.06532 1.06830 1.07419 1.07922 1.08476 1.09075 1.09224 1.09455 1.09877 1.10601 1.10731 1.10832 1.11304 1.12293 1.12657 1.12907 1.13111 1.13440 1.13868 1.14154 1.14623 1.14790 1.15135 1.15636 1.15820 1.15892 1.16425 1.17212 1.17292 1.17775 1.17953 1.18098 1.18257 1.18750 1.18984 1.19274 1.19634 1.19696 1.20373 1.20865 1.20941 1.21304 1.21693 1.21901 1.22308 1.22444 1.22520 1.23115 1.23416 1.23984 1.24433 1.24853 1.25141 1.25615 1.26186 1.26453 1.26797 1.27295 1.27435 1.27863 1.28214 1.28497 1.28656 1.28912 1.29259 1.29603 1.30071 1.30503 1.30764 1.31422 1.31708 1.31947 1.32066 1.32552 1.32556 1.33008 1.33573 1.33902 1.34043 1.34406 1.34909 1.35085 1.35651 1.35730 1.36234 1.36738 1.37380 1.37647 1.37896 1.38103 1.38971 1.39165 1.39625 1.39842 1.40062 1.41035 1.41167 1.41320 1.41607 1.42081 1.42421 1.42666 1.43257 1.43950 1.44296 1.44501 1.44905 1.45409 1.46390 1.47250 1.47445 1.47995 1.48173 1.48385 1.48539 1.49019 1.49217 1.49906 1.50413 1.50900 1.51177 1.51626 1.52040 1.52686 1.53053 1.53296 1.53490 1.54713 1.54814 1.55097 1.55599 1.56303 1.56873 1.57490 1.58267 1.58745 1.59044 1.59823 1.60496 1.60514 1.61056 1.61094 1.62228 1.62519 1.63617 1.63654 1.63810 1.64636 1.65553 1.66325 1.66961 1.67178 1.67554 1.68038 1.68281 1.69069 1.69602 1.70483 1.71470 1.71661 1.72126 1.72808 1.73244 1.74194 1.75188 1.75510 1.76550 1.77378 1.77586 1.78177 1.78823 1.79579 1.80559 1.81338 1.82335 1.83038 1.83876 1.85379 1.87091 1.87627 1.88409 1.89335 1.90428 1.90697 1.91914 1.92168 1.93381 1.93676 1.94451 1.95297 1.96043 1.96449 1.96858 1.97317 1.97804 1.98550 1.99326 1.99603 2.00252 2.00433 2.01078 2.01611 2.02590 2.02941 2.03272 2.03464 2.03897 2.05628 2.05962 2.06201 2.07320 2.07694 2.08542 2.09108 2.09324 2.09353 2.10755 2.11216 2.12157 2.12932 2.13587 2.13816 2.14814 2.15016 2.16310 2.16949 2.17250 2.17947 2.18574 2.18773 2.19500 2.20043 2.20615 2.20928 2.22221 2.22330 2.23204 2.24779 2.24934 2.25603 2.25992 2.26357 2.26776 2.27864 2.29125 2.30011 2.31901 2.32008 2.33529 2.34398 2.35657 2.36278 2.36877 2.38349 2.38605 2.39927 2.40058 2.40723 2.41167 2.42062 2.44456 2.45966 2.47301 2.48382 2.49371 2.50306 2.51850 2.53449 2.54030 2.54580 2.55607 2.55947 2.56573 2.57608 2.59342 2.60374 2.61427 2.62334 2.62589 2.63523 2.64742 2.66016 2.66524 2.68593 2.69270 2.70402 2.70890 2.71505 2.72266 2.75331 2.75934 2.76423 2.77347 2.77605 2.77856 2.79018 2.79604 2.79828 2.80606 2.80853 2.81574 2.82218 2.83387 2.83706 2.84034 2.84636 2.84995 2.85384 2.86064 2.86306 2.86765 2.87478 2.87650 2.88754 2.89088 2.89204 2.90000 2.90244 2.90627 2.91021 2.91070 2.91418 2.92147 2.92377 2.93197 2.93530 2.93795 2.94379 2.94925 2.95771 2.96396 2.96672 2.96960 2.98517 2.98906 2.99130 2.99937 3.00539 3.00925 3.01969 3.02543 3.03616 3.04055 3.04893 3.05686 3.06219 3.07150 3.07361 3.08116 3.08405 3.09401 3.10317 3.11277 3.12044 3.12644 3.12971 3.13853 3.14411 3.15506 3.16257 3.16611 3.17195 3.17648 3.18197 3.18757 3.19357 3.19994 3.20654 3.20783 3.21777 3.22519 3.23599 3.24391 3.24467 3.25372 3.26183 3.26605 3.27082 3.27253 3.27795 3.27831 3.29087 3.29222 3.30142 3.30237 3.30932 3.31204 3.31697 3.32583 3.33436 3.33940 3.34408 3.34737 3.35591 3.36271 3.36696 3.37035 3.37277 3.38041 3.38207 3.38907 3.39605 3.39945 3.40733 3.41405 3.42250 3.42529 3.43730 3.44314 3.44989 3.45860 3.46292 3.46670 3.47776 3.48852 3.49538 3.50128 3.50239 3.51651 3.51936 3.53423 3.54000 3.55027 3.55321 3.55827 3.56741 3.57331 3.58431 3.59122 3.59430 3.60013 3.60213 3.61019 3.61832 3.62624 3.63157 3.63700 3.64142 3.64890 3.65215 3.65471 3.66351 3.66812 3.67285 3.67632 3.68807 3.70045 3.71003 3.71894 3.72365 3.73110 3.73742 3.74141 3.74839 3.75608 3.76344 3.77232 3.78033 3.78415 3.78950 3.79455 3.80366 3.80509 3.82068 3.82622 3.85844 3.86347 3.87223 3.87959 3.88306 3.89722 3.90849 3.92343 3.92419 3.93108 3.93519 3.93982 3.94562 3.96532 3.97833 3.99280 3.99618 4.00748 4.01271 4.02604 4.03848 4.05095 4.05976 4.08295 4.09544 4.11699 4.11945 4.13987 4.14344 4.16287 4.18500 4.18692 4.19275 4.20128 4.20896 4.21686 4.21854 4.23319 4.24158 4.24315 4.24914 4.25930 4.26568 4.26954 4.27559 4.28244 4.28815 4.29147 4.30325 4.30625 4.31426 4.31711 4.32776 4.33555 4.34435 4.34731 4.35613 4.36227 4.36889 4.37254 4.37597 4.38120 4.38814 4.39520 4.40328 4.41563 4.41991 4.42194 4.42256 4.42785 4.44013 4.44289 4.44905 4.45816 4.47033 4.47079 4.47961 4.48339 4.48686 4.49301 4.49660 4.50653 4.51714 4.52214 4.52518 4.52929 4.53434 4.54096 4.54404 4.54928 4.55499 4.56618 4.57446 4.58032 4.58671 4.59207 4.60208 4.61660 4.62654 4.63733 4.64379 4.65921 4.66996 4.67562 4.69400 4.70481 4.71297 4.71637 4.74737 4.76224 4.77233 4.78729 4.79894 4.80947 4.82196 4.82969 4.83458 4.85178 4.88079 4.90633 4.91973 4.93158 4.97011 4.98349 5.00004 5.07169 5.08336 5.08989 5.10071 5.11356 5.12685 5.14834 5.15288 5.16133 5.16656 5.20136 5.21160 5.24293 5.25561 5.26206 5.28960 5.31672 5.32448 5.34888 5.35118 5.37193 5.38476 5.40163 5.42361 5.43212 5.44715 5.47301 5.47655 5.49467 5.54043 5.54357 5.56872 5.58696 5.61399 5.62139 5.63486 5.64923 5.67987 5.69094 5.71108 5.72423 5.74841 5.77133 5.78727 5.80303 5.81900 5.82774 5.83552 5.84528 5.85544 5.85992 5.87576 5.88580 5.89268 5.90600 5.92439 5.93040 5.93889 5.94993 5.95562 5.96047 5.98040 6.01029 6.01256 6.02407 6.06626 6.10109 6.14319 6.15499 6.21202 6.21698 6.29303 6.34051 6.36455 6.40770 6.44054 6.45891 6.52702 6.56223 6.59730 6.62023 6.89729 6.99111 7.00601 7.04961 7.07640 7.09947 7.10563 7.12649 7.14130 7.14651 7.15405 7.17323 7.17899 7.18211 7.19317 7.21791 7.23399 7.24603 7.26889 7.26909 7.27784 7.28370 7.29497 7.30793 7.31652 7.32463 7.33412 7.34056 7.34788 7.36123 7.36878 7.37622 7.38303 7.39859 7.40324 7.41865 7.41943 7.42851 7.43502 7.44056 7.45166 7.46443 7.47934 7.48662 7.49358 7.50379 7.52557 7.53436 7.54636 7.55243 7.57534 7.59153 7.61911 7.63692 7.64286 7.65849 7.66845 7.68299 7.70641 7.71375 7.74778 7.75031 7.77368 7.79807 7.80370 7.82661 7.85097 7.86440 7.88499 7.88558 7.89716 7.91454 7.94506 7.95314 7.95502 7.95911 7.96238 7.96616 7.97685 7.97970 7.98544 8.00194 8.02498 8.04874 8.06602 8.08221 8.10275 8.12503 8.16494 8.17543 8.18128 8.22549 8.23456 8.26618 8.27015 8.28620 8.33181 8.33584 8.34213 8.37767 8.39188 8.42871 8.43581 8.44407 8.50460 8.51378 8.53642 8.58383 8.64144 8.66025 8.75407 8.95642 9.36629 9.39999 10.02255 10.34812 10.48109 10.66364 11.12101 11.27453 14.42411 14.44524 14.45602 14.48606 14.49024 14.51144 14.52600 14.53377 14.55410 14.56763 14.58170 14.69729 14.79108 14.92808 14.95568 15.00064 15.08336 15.09703 15.16543 15.24983 24.00252 24.05445 24.30310 24.32058 24.42827 24.44778 24.51812 24.54992 24.92730 24.96685 24.98862 24.99228 25.13309 25.15268 25.33115 25.35439 25.40882 25.41007 25.67534 25.70862 25.78801 25.80489 26.02786 27.08621 28.10334 36.25269 50.23974 50.27751 50.30619 50.50311 216.03115 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 48 49 50 Cl O 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 H H H -0.323151 -0.271039 -0.562749 -0.472151 -0.826782 -0.743708 0.352731 0.625512 0.328280 -0.672547 -0.432080 0.596217 -0.434867 -0.254607 0.241358 0.058329 1.054021 0.417382 -0.052058 -0.191528 -0.615798 -0.330911 -0.562265 -0.856309 -0.627685 1.181094 -0.121200 -0.160464 0.174589 0.141368 0.143457 0.145955 0.152089 0.151584 0.212072 0.148447 0.157625 0.165293 0.154381 0.177942 0.182095 0.178617 0.164167 0.162125 0.160084 0.180657 0.161115 0.167482 0.172688 0.203143 -0.00000 3.4799 -3.4801 2.5676 5.5510 -212.7563 -146.5185 -164.0500 -6.2350 2.3138 -4.6168 -38.3147 27.9231 10.3916 -6.2350 2.3138 -4.6168 -48.0541 -52.8866 32.7609 -36.2069 -49.2325 -14.3803 -41.3707 3.2678 7.3259 9.3808 -18532.6560 -2963.1828 -1552.5630 -227.9671 86.1918 130.5914 -35.9658 57.8979 -17.5291 -2856.6494 -2940.1426 -790.4172 -115.3627 -30.4305 4.0820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-02T00:00:00.000 0 Single Point enoxystrobin CONF142 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8755054 RMSD=4.319e-09 Dipole=1.7231287,-1.3022885,-0.3230491 Quadrupole=-22.9797776,11.6504639,11.3293138,-12.6482618,-10.4794321,4.6280009 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2916514605 1.5830827365 2.1984834842 0 -2.2837390881 0.6621171918 -1.97803567 0 -2.423911026 -2.8765222466 -1.9987338925 0 -0.7333316429 -1.2932178575 1.2961419637 0 -4.3728157068 -1.7978557931 -1.6717762055 0 -1.1611883179 1.103238444 -1.2748875859 0 -3.7298947477 0.8339660863 0.0472586579 0 -3.3547244773 -0.396243626 0.6229639116 0 -3.4744772597 1.2107684844 -1.3986168634 0 -4.4165978067 1.7679594408 0.8311206779 0 -3.6737841886 -0.638855157 1.9667222329 0 -2.6068731326 -1.449479366 -0.1195301103 0 -4.7419974623 1.507292751 2.1592869334 0 -4.3640098107 0.2950513781 2.7329846785 0 -3.2297637934 -2.0372568466 -1.3111107033 0 -1.3735568197 -1.8504630016 0.2615245777 0 3.5122981364 0.7148591023 -0.2081182398 0 -0.0706712328 0.5109952377 -1.6364179817 0 2.3308314686 0.3960066621 -1.0129486769 0 1.0961761946 0.9097030808 -0.8569548109 0 3.4763509052 1.5526913486 0.9220247608 0 4.7478176907 0.149503371 -0.5674776962 0 0.041284787 -0.5249676469 -2.7194394645 0 4.6240727872 1.8209136684 1.6563281391 0 5.9072985439 0.4084184287 0.1575096473 0 5.8314102043 1.2452049715 1.2647004264 0 -2.9792396978 -3.4678509054 -3.1914009247 0 0.5725824669 -1.8276503642 1.5965486852 0 -4.2692407811 0.8191348728 -2.0377865603 0 -3.4537018378 2.300491873 -1.4973390988 0 -4.6935392204 2.720981388 0.3909718392 0 -3.3784014271 -1.5841007945 2.4083664291 0 -5.2761330593 2.2494733927 2.742604104 0 -4.6023734773 0.0775258625 3.7684117671 0 -0.8423529194 -2.6346454776 -0.268211119 0 2.50297165 -0.3347702294 -1.7979710613 0 0.894258603 1.6473648866 -0.0867019326 0 2.5433213663 1.9998731269 1.2427224269 0 4.8036837215 -0.5031451362 -1.4324147267 0 -0.9156767831 -0.7188259863 -3.1957344826 0 0.7535832852 -0.1892393944 -3.4789120593 0 0.4216402012 -1.4625783509 -2.3061964694 0 4.5814131499 2.4665463221 2.5247590317 0 6.8512678162 -0.0342091856 -0.1351172563 0 -2.1855363827 -4.0908756856 -3.6002307614 0 -3.2579082928 -2.6925384031 -3.9074582726 0 -3.8517949561 -4.0776437498 -2.9495784744 0 0.4832657419 -2.851314648 1.9702509395 0 0.990073462 -1.1853924401 2.369968663 0 1.2131531233 -1.7991728927 0.7123508761