Gaussian 16 GINC-GALAPAGAR APULGAR Optimization flupoxam CONF14 octanol EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 117 117 774 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H14ClF5N4O2)] C1[X(C19H14ClF5N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 446.67391599999974 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;5;6;9;10;11;12;7;8;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0116,-4.9594,-.1687;3.6293,1.7823,-.6912;2.0305,1.8547,.7939;5.233,.5149,1.2031;3.6882,.8361,2.6738;4.5621,2.514,1.6539;2.182,-.8917,1.1084;-6.4547,.0832,1.148;-2.6395,-.3402,-.2166;-3.8563,-.505,.2986;-3.5731,1.6079,-.3617;-6.1546,2.2312,.4836;-1.7387,-1.4333,-.2295;.422,-2.3571,.2921;-.4616,-1.2851,.2871;1.8034,-2.2241,.8859;-2.4737,.9399,-.6241;-2.1743,-2.6492,-.7302;-.0333,-3.5766,-.202;2.7104,-.253,-.0199;-1.2918,1.5067,-1.2744;-1.3134,-3.731,-.7081;3.1106,1.1493,.3868;-4.3822,.6877,.1942;-.5658,.8037,-2.2351;-.9281,2.8151,-.959;4.1652,1.2515,1.5072;.5155,1.4043,-2.8616;.1557,3.4078,-1.5857;.882,2.7031,-2.5357;-5.7677,.9653,.6576;-.1545,-.3338,.702;1.8246,-2.7215,1.8592;2.5389,-2.7349,.2536;-3.1731,-2.7584,-1.1305;3.5835,-.7848,-.4158;1.9846,-.1628,-.8394;-1.6418,-4.6894,-1.0865;-.8527,-.2003,-2.5194;-1.4918,3.3671,-.2181;1.0683,.8561,-3.6132;.4338,4.4217,-1.3293;1.7261,3.168,-3.028;-5.5424,2.9162,.0704;-7.0773,2.5235,.7645; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5082878/Gau-32217.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5082878/" chk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/octanol/CO #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 flupoxam CONF14 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 19 19 19 19 19 16 16 14 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 1 1 1 0 0 2 2 2 2 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 -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 1 2 3 4 5 6 7 7 8 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 21 22 23 24 25 25 26 26 28 28 29 29 30 19 23 23 27 27 27 16 20 31 10 13 17 24 17 24 31 44 45 15 18 15 16 19 32 33 34 21 22 35 22 23 36 37 25 26 38 27 31 28 39 29 40 30 41 30 42 43 1.7335 1.3534 1.3528 1.3324 1.327 1.3315 1.4029 1.4 1.2209 1.3316 1.4165 1.3536 1.3077 1.3129 1.3456 1.3351 1.0073 1.0078 1.3856 1.3852 1.3892 1.5095 1.3924 1.0823 1.0933 1.0962 1.4632 1.3827 1.0816 1.3852 1.514 1.0963 1.0984 1.3943 1.3941 1.0814 1.5421 1.487 1.3865 1.0822 1.3852 1.0823 1.3883 1.0821 1.388 1.0822 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 13 9 17 31 31 44 9 9 15 15 15 16 13 13 14 7 7 7 14 14 33 9 9 11 13 13 22 1 1 14 7 7 7 23 23 36 17 17 25 18 18 19 2 2 2 3 3 20 10 10 11 21 21 28 21 21 29 4 4 4 5 5 6 25 25 30 26 26 30 28 28 29 8 8 12 7 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 29 29 29 30 30 30 31 31 31 20 13 17 17 24 24 44 45 45 15 18 18 16 19 19 14 32 32 14 33 34 33 34 34 11 21 21 22 35 35 14 22 22 23 36 37 36 37 37 25 26 26 19 38 38 3 20 27 20 27 27 11 31 31 28 39 39 29 40 40 5 6 23 6 23 23 30 41 41 30 42 42 29 43 43 12 24 24 114.0334 119.2781 110.21 130.4819 102.9271 103.7766 121.4737 120.2649 118.2612 120.0084 118.7326 121.2337 121.0361 117.812 121.0621 120.3342 119.9027 119.7573 113.1393 106.5959 110.671 109.1412 110.2483 106.7716 108.5698 126.7988 124.6208 119.0241 120.8524 120.1231 119.653 118.3693 121.9712 107.8063 111.7346 112.9125 109.6203 107.398 107.2615 122.1116 118.2711 119.549 119.6046 119.9121 120.4832 107.5679 108.6998 106.5927 110.6557 107.0254 115.9368 114.5126 121.3411 124.1457 119.939 120.7047 119.3352 120.2202 119.848 119.931 108.3996 108.0832 110.2177 107.885 111.8495 110.2912 120.3305 119.5294 120.1384 120.12 119.6531 120.2268 119.837 120.0717 120.0888 125.0546 120.9647 113.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 20 20 20 16 16 16 13 17 10 10 17 17 10 10 13 13 9 9 24 24 17 17 44 44 45 45 9 9 18 18 9 9 15 15 16 16 19 19 15 15 15 19 19 19 15 15 16 16 9 9 11 11 13 13 35 35 1 1 14 14 7 7 7 36 36 36 37 37 37 17 17 26 26 17 17 25 25 2 2 2 3 3 3 20 20 20 10 10 11 11 21 21 39 39 21 21 40 40 25 25 41 41 26 26 42 42 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 16 16 16 20 20 20 10 10 13 13 13 13 17 17 17 17 24 24 17 17 24 24 31 31 31 31 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 14 33 34 23 36 37 24 24 15 18 15 18 11 21 11 21 11 31 9 21 10 31 8 24 8 24 14 32 14 32 22 35 22 35 13 32 13 32 7 33 34 7 33 34 1 22 1 22 25 26 25 26 19 38 19 38 18 38 18 38 2 3 27 2 3 27 2 3 27 28 39 28 39 29 40 29 40 4 5 6 4 5 6 4 5 6 8 12 8 12 30 41 30 41 30 42 30 42 29 43 29 43 28 43 28 43 -83.7451 156.2914 40.5529 -178.1669 -57.6554 63.3624 177.7264 -0.4873 -128.159 50.0349 49.6369 -132.1692 0.6657 -178.1891 -177.2857 3.8595 0.1562 179.8855 -0.5254 178.3603 0.2358 -179.4848 -179.8749 0.1398 -0.0342 179.9805 179.2427 0.1273 1.0949 -178.0205 -178.0424 1.7257 0.1285 179.8966 -178.2707 0.846 -1.6793 177.4374 -14.3713 104.1256 -138.8996 169.1484 -72.3547 44.6201 -177.9367 1.1162 -1.3462 177.7066 39.4119 -143.6091 -139.2689 37.7101 -0.7034 179.413 179.5267 -0.3569 179.1379 -0.9793 0.0733 179.9562 179.7689 -62.3168 59.7773 57.9382 175.8524 -62.0534 -58.2824 59.6318 -178.2741 177.4148 -0.9046 0.4733 -177.8461 -177.7311 2.5959 -0.6725 179.6546 -68.5375 170.794 50.7262 176.5881 55.9196 -64.1482 52.5894 -68.0791 171.8531 -0.1076 179.8783 179.5947 -0.4193 0.1234 -179.4009 178.4659 -1.0585 0.274 -179.6066 179.9466 0.0661 -0.525 -179.9424 178.9965 -0.421 0.3257 179.743 -179.7945 -0.3772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 805 A 774 A 1245 805 3379.7967017611 45 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= 774 RedAO= T EigKep= 1.10D-06 NBF= 774 NBsUse= 770 1.00D-06 EigRej= 8.80D-07 NBFU= 770 Berny optimization. local minimum Step number 18 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00379 0.00528 0.00791 0.00984 0.01171 0.01539 0.01595 0.01751 0.01804 0.01936 0.02002 0.02106 0.02152 0.02164 0.02194 0.02219 0.02227 0.02243 0.02249 0.02257 0.02262 0.02268 0.02282 0.02288 0.02300 0.02323 0.02415 0.02546 0.02663 0.03325 0.03524 0.04753 0.05103 0.05188 0.05646 0.06351 0.06992 0.07240 0.07801 0.08441 0.08726 0.11042 0.12017 0.13838 0.13940 0.15146 0.15339 0.15985 0.15988 0.16000 0.16000 0.16002 0.16004 0.16009 0.16043 0.16292 0.19515 0.20537 0.21980 0.21992 0.22394 0.22890 0.23438 0.23465 0.23794 0.24531 0.24809 0.24877 0.24988 0.24994 0.24995 0.25005 0.25021 0.25050 0.25088 0.25758 0.26295 0.27064 0.28543 0.29330 0.30217 0.30839 0.31968 0.33902 0.34097 0.34191 0.34218 0.34489 0.35153 0.35713 0.35728 0.35739 0.35757 0.35784 0.35810 0.35823 0.35899 0.38056 0.42632 0.42835 0.42988 0.43271 0.43437 0.44597 0.45736 0.46359 0.46437 0.46558 0.47221 0.47306 0.47697 0.48016 0.48035 0.48242 0.49780 0.50220 0.53323 0.54363 0.54701 0.57055 0.58453 0.59123 0.59528 0.60556 0.61298 0.65984 0.94968 1.04283 -5.14545715e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.33888 2.58353 2.57946 2.54079 2.52845 2.54026 2.69261 2.67181 2.32818 2.55952 2.70272 2.58547 2.49792 2.50680 2.57003 2.54217 1.90898 1.90960 2.62673 2.62773 2.63461 2.86564 2.64312 2.04448 2.06558 2.06993 2.77620 2.62681 2.04579 2.62970 2.86555 2.07059 2.07147 2.64925 2.64807 2.04562 2.93946 2.82304 2.63073 2.04664 2.62982 2.04733 2.63637 2.04890 2.63557 2.04860 2.04878 1.98501 2.09763 1.92097 2.26330 1.79467 1.81536 2.11752 2.08115 2.08448 2.07918 2.08456 2.11943 2.10678 2.05051 2.12536 2.10283 2.09400 2.08635 1.97609 1.84677 1.91921 1.91278 1.92782 1.87701 1.89516 2.20046 2.18729 2.07365 2.10251 2.10702 2.08928 2.05999 2.13383 1.89448 1.94895 1.96877 1.89153 1.85601 1.90036 2.12182 2.07435 2.08651 2.08560 2.09992 2.09762 1.87631 1.88490 1.86057 1.94238 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-0.00000 -0.00000 3.33888 2.58353 2.57946 2.54079 2.52845 2.54026 2.69261 2.67181 2.32818 2.55952 2.70272 2.58547 2.49791 2.50680 2.57003 2.54217 1.90897 1.90960 2.62674 2.62773 2.63461 2.86565 2.64312 2.04448 2.06558 2.06993 2.77620 2.62681 2.04579 2.62970 2.86555 2.07059 2.07147 2.64925 2.64807 2.04562 2.93946 2.82304 2.63073 2.04664 2.62982 2.04734 2.63637 2.04890 2.63557 2.04860 2.04878 1.98502 2.09764 1.92097 2.26330 1.79467 1.81536 2.11752 2.08115 2.08448 2.07919 2.08456 2.11942 2.10678 2.05051 2.12537 2.10283 2.09400 2.08635 1.97609 1.84678 1.91921 1.91278 1.92781 1.87700 1.89516 2.20045 2.18729 2.07365 2.10251 2.10702 2.08928 2.05999 2.13383 1.89448 1.94895 1.96876 1.89153 1.85601 1.90036 2.12182 2.07435 2.08651 2.08560 2.09991 2.09762 1.87631 1.88490 1.86057 1.94238 1.86398 2.02887 1.99853 2.12649 2.15817 2.09457 2.09895 2.08955 2.09664 2.08673 2.09975 1.89441 1.88578 1.92336 1.88462 1.94907 1.92493 2.09876 2.08727 2.09715 2.09751 2.08873 2.09689 2.09231 2.09544 2.09542 2.16323 2.12321 1.99675 -1.42115 2.76674 0.74457 -3.11570 -1.03156 1.11535 3.08238 -0.00991 -2.16627 0.98096 0.91514 -2.22081 0.01382 -3.10331 -3.07241 0.09365 0.00289 3.14102 -0.01115 3.10620 0.00526 -3.13280 3.14043 -0.00164 0.00842 -3.13366 -3.10464 0.03238 0.03119 -3.11497 3.12884 -0.00872 -0.00698 3.13864 -3.13832 0.00782 -0.03118 3.11496 -0.22120 1.83602 -2.38222 2.95635 -1.26962 0.79533 -3.11873 0.00852 -0.01199 3.11527 0.67898 -2.49690 -2.43419 0.67311 -0.01569 3.13631 3.12186 -0.00932 -3.14071 -0.00951 0.01500 -3.13699 3.12688 -1.10073 1.03809 1.00712 3.06270 -1.08167 -1.03356 1.02202 -3.12235 3.11529 -0.01011 0.00822 -3.11718 -3.11920 0.03516 -0.01119 -3.14001 -1.21942 2.95681 0.86115 3.06187 0.95491 -1.14075 0.88247 -1.22449 2.96304 -0.01258 3.12949 3.12522 -0.01590 0.00063 -3.13657 3.12612 -0.01108 0.00530 -3.12532 3.13403 0.00340 -0.00658 3.13205 3.13060 -0.01395 0.00361 -3.13503 3.13418 -0.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000129 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.473831e-10 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 1 2 3 4 5 6 7 7 8 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 21 22 23 24 25 25 26 26 28 28 29 29 30 19 23 23 27 27 27 16 20 31 10 13 17 24 17 24 31 44 45 15 18 15 16 19 32 33 34 21 22 35 22 23 36 37 25 26 38 27 31 28 39 29 40 30 41 30 42 43 1.7669 1.3671 1.365 1.3445 1.338 1.3442 1.4249 1.4139 1.232 1.3544 1.4302 1.3682 1.3218 1.3265 1.36 1.3453 1.0102 1.0105 1.39 1.3905 1.3942 1.5164 1.3987 1.0819 1.0931 1.0954 1.4691 1.3901 1.0826 1.3916 1.5164 1.0957 1.0962 1.4019 1.4013 1.0825 1.5555 1.4939 1.3921 1.083 1.3916 1.0834 1.3951 1.0842 1.3947 1.0841 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 10 10 13 9 17 31 31 44 9 9 15 15 15 16 13 13 14 7 7 7 14 14 33 9 9 11 13 13 22 1 1 14 7 7 7 23 23 36 17 17 25 18 18 19 2 2 2 3 3 20 10 10 11 21 21 28 21 21 29 4 4 4 5 5 6 25 25 30 26 26 30 28 28 29 8 8 12 7 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 29 29 29 30 30 30 31 31 31 20 13 17 17 24 24 44 45 45 15 18 18 16 19 19 14 32 32 14 33 34 33 34 34 11 21 21 22 35 35 14 22 22 23 36 37 36 37 37 25 26 26 19 38 38 3 20 27 20 27 27 11 31 31 28 39 39 29 40 40 5 6 23 6 23 23 30 41 41 30 42 42 29 43 43 12 24 24 113.7328 120.1855 110.0634 129.6777 102.8269 104.0123 121.3249 119.2412 119.4317 119.1285 119.4365 121.4341 120.7095 117.4855 121.7744 120.4831 119.9773 119.5391 113.2214 105.8124 109.9627 109.5944 110.4557 107.5445 108.5848 126.0769 125.3222 118.8115 120.4647 120.7233 119.7068 118.0287 122.2596 108.5455 111.6664 112.8021 108.3769 106.3414 108.8827 121.5714 118.8514 119.5483 119.4961 120.3163 120.1849 107.5048 107.997 106.6026 111.2904 106.7983 116.2456 114.5072 121.8388 123.6537 120.0102 120.2611 119.7223 120.1286 119.5606 120.3067 108.5418 108.0473 110.2004 107.981 111.6735 110.2904 120.25 119.5916 120.1579 120.1788 119.6752 120.143 119.8808 120.0601 120.0589 123.9439 121.6508 114.4053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 20 20 20 16 16 16 13 17 10 10 17 17 10 10 13 13 9 9 24 24 17 17 44 44 45 45 9 9 18 18 9 9 15 15 16 16 19 19 15 15 15 19 19 19 15 15 16 16 9 9 11 11 13 13 35 35 1 1 14 14 7 7 7 36 36 36 37 37 37 17 17 26 26 17 17 25 25 2 2 2 3 3 3 20 20 20 10 10 11 11 21 21 39 39 21 21 40 40 25 25 41 41 26 26 42 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 16 16 16 20 20 20 10 10 13 13 13 13 17 17 17 17 24 24 17 17 24 24 31 31 31 31 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 14 33 34 23 36 37 24 24 15 18 15 18 11 21 11 21 11 31 9 21 10 31 8 24 8 24 14 32 14 32 22 35 22 35 13 32 13 32 7 33 34 7 33 34 1 22 1 22 25 26 25 26 19 38 19 38 18 38 18 38 2 3 27 2 3 27 2 3 27 28 39 28 39 29 40 29 40 4 5 6 4 5 6 4 5 6 8 12 8 12 30 41 30 41 30 42 30 42 29 43 29 43 28 43 28 -81.4243 158.5239 42.6622 -178.5164 -59.1042 63.9048 176.609 -0.5668 -124.1173 56.2055 52.4352 -127.2419 0.7907 -177.8073 -176.037 5.3649 0.1647 179.9668 -0.639 177.9723 0.3019 -179.4961 179.9345 -0.0931 0.4815 -179.5462 -177.8833 1.8548 1.7871 -178.4747 179.2694 -0.4993 -0.4001 179.8313 -179.8122 0.4485 -1.7865 178.4742 -12.676 105.1938 -136.493 169.3843 -72.7459 45.5673 -178.6899 0.4882 -0.6866 178.4915 38.9037 -143.0615 -139.4676 38.5673 -0.8989 179.6977 178.8691 -0.5343 -179.9496 -0.5454 0.8591 -179.7367 179.1567 -63.067 59.478 57.7038 175.4801 -61.975 -59.2187 58.5575 -178.8975 178.4927 -0.5794 0.4712 -178.6008 -178.7168 2.0149 -0.6414 -179.9097 -69.8662 169.4142 49.3417 175.4334 54.7138 -65.3587 50.5632 -70.1565 169.7711 -0.7211 179.3058 179.0625 -0.9105 0.0363 -179.7125 179.1134 -0.6354 0.304 -179.0677 179.5667 0.1951 -0.3772 179.4534 179.3701 -0.7993 0.2067 -179.6239 179.5754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0539374651 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 0 446.67391599999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;5;6;9;10;11;12;7;8;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0116,-4.9594,-.1687;3.6293,1.7823,-.6912;2.0305,1.8547,.7939;5.233,.5149,1.2031;3.6882,.8361,2.6738;4.5621,2.514,1.6539;2.182,-.8917,1.1084;-6.4547,.0832,1.148;-2.6395,-.3402,-.2166;-3.8563,-.505,.2986;-3.5731,1.6079,-.3617;-6.1546,2.2312,.4836;-1.7387,-1.4333,-.2295;.422,-2.357,.2921;-.4616,-1.2851,.2871;1.8034,-2.2241,.8859;-2.4737,.9399,-.6241;-2.1743,-2.6492,-.7302;-.0333,-3.5766,-.202;2.7104,-.253,-.0199;-1.2918,1.5067,-1.2744;-1.3134,-3.731,-.7081;3.1106,1.1493,.3868;-4.3822,.6877,.1942;-.5658,.8037,-2.2351;-.9281,2.8151,-.959;4.1652,1.2515,1.5072;.5155,1.4043,-2.8616;.1557,3.4078,-1.5857;.882,2.7031,-2.5357;-5.7677,.9653,.6576;-.1545,-.3338,.702;1.8246,-2.7215,1.8592;2.5389,-2.7349,.2536;-3.1731,-2.7584,-1.1305;3.5834,-.7848,-.4158;1.9846,-.1628,-.8394;-1.6418,-4.6894,-1.0865;-.8527,-.2003,-2.5194;-1.4918,3.3671,-.2181;1.0683,.8561,-3.6132;.4338,4.4217,-1.3293;1.7261,3.168,-3.028;-5.5424,2.9162,.0704;-7.0773,2.5235,.7645; 0.000000 7.250944 0.000000 6.956736 2.183347 0.000000 7.047711 2.786844 3.495522 0.000000 6.987986 3.495994 2.705484 2.156976 0.000000 8.472308 2.627743 2.753865 2.156300 2.149253 0.000000 4.421210 3.533192 2.768441 3.360983 2.775699 4.190635 0.000000 9.105340 10.390212 8.675309 11.695778 10.284582 11.293132 8.691596 0.000000 5.888159 6.635393 5.258049 8.045084 7.055355 7.969253 5.030568 4.073927 0.000000 6.614900 7.889668 6.361456 9.191026 8.022508 9.045584 6.104656 2.796224 1.331644 0.000000 8.011658 7.212057 5.726793 9.010593 7.907996 8.430054 6.444388 3.592701 2.165107 2.231766 0.000000 10.172758 9.864431 8.199603 11.538677 10.179584 10.784170 8.924206 2.268313 4.411135 3.578149 2.786984 0.000000 4.472287 6.274534 5.105419 7.379264 6.559834 7.670076 4.177981 5.141734 1.416535 2.371678 3.554096 5.782489 0.000000 2.707825 5.328057 4.536236 5.676614 5.151380 6.536239 2.431284 7.346826 3.701272 4.661994 5.666497 8.021235 2.407101 0.000000 3.984845 5.205929 4.040460 6.042187 5.236128 6.445116 2.796077 6.207246 2.426863 3.483200 4.297844 6.694224 1.385590 1.389231 0.000000 3.036589 4.676820 4.086136 4.400580 4.014238 5.536271 1.402935 8.578368 4.950186 5.944166 6.719216 9.129166 3.796886 1.509481 2.524054 0.000000 6.867114 6.161270 4.809884 7.931766 6.989703 7.561100 5.294506 4.440966 1.353580 2.202462 1.312877 4.055025 2.515616 4.482708 3.135168 5.530378 0.000000 3.975250 7.302197 6.347262 8.283586 7.622573 8.816035 5.044463 5.414331 2.410753 2.912888 4.496146 6.413584 1.385164 2.805590 2.414318 4.314480 3.603158 0.000000 1.733536 6.509372 5.894867 6.815337 6.449174 7.852254 3.719325 7.513372 4.155356 4.929581 6.279715 8.465863 2.739128 1.392396 2.381966 2.527096 5.151002 2.392284 0.000000 5.005772 2.331895 2.359440 2.906781 3.065726 3.726581 1.400044 9.245264 5.354193 6.579255 6.562146 9.220228 4.607775 3.124237 3.349754 2.351221 5.353769 5.486905 4.313560 0.000000 6.952577 4.963230 3.928920 7.049460 6.390496 6.622578 4.847360 5.877876 2.519125 3.619113 2.459171 5.221346 3.152005 4.507696 3.304701 5.307158 1.463226 4.283230 5.345393 4.548356 0.000000 2.684340 7.404589 6.681116 8.033454 7.570464 8.893905 4.855843 6.665261 3.673947 4.229268 5.807784 7.772069 2.385209 2.428963 2.774619 3.811309 4.813648 1.382748 1.385153 5.362903 5.268251 0.000000 6.483075 1.353431 1.352769 2.360833 2.379565 2.361182 2.355536 9.654542 5.970441 7.161199 6.741080 9.328654 5.528634 4.419483 4.323972 3.652080 5.678916 6.603501 5.706533 1.513961 4.718925 6.677415 0.000000 7.817605 8.134342 6.545561 9.669583 8.444073 9.244906 6.813162 2.360079 2.064551 1.307662 1.345620 2.368009 3.415601 5.688634 4.389931 6.871627 2.091826 4.106589 6.103627 7.157923 3.518307 5.454958 7.509511 0.000000 6.322329 4.576038 4.125479 6.747635 6.495734 6.659199 4.647939 6.829604 3.111766 4.354313 3.633204 6.376835 3.225312 4.165692 3.276445 4.951906 2.500836 4.095703 4.858398 4.093496 1.394320 4.843009 4.528699 4.525540 0.000000 8.051687 4.680689 3.570499 6.922817 6.198742 6.087809 5.261847 6.514987 3.665435 4.602056 2.968114 5.453261 4.386136 5.489896 4.310613 6.021502 2.452972 5.609220 6.498230 4.851171 1.394141 6.562210 4.571362 4.217422 2.409372 0.000000 7.164449 2.324191 2.330162 1.332407 1.327038 1.331522 2.947111 10.689964 7.197845 8.300083 7.968745 10.416604 6.714252 5.339448 5.415765 4.247840 6.979578 7.772446 6.622646 2.590834 6.130357 7.729708 1.542098 8.666054 6.048748 5.871037 0.000000 6.927772 3.814401 3.982550 6.290306 6.405450 6.164171 4.879480 8.148952 4.471364 5.722331 4.796617 7.507646 4.479004 4.909399 4.254565 5.372855 3.762664 5.311165 5.673035 3.954641 2.407504 5.861207 4.165508 5.817184 1.386477 2.773867 5.694761 0.000000 8.529386 3.938058 3.404336 6.474976 6.102109 5.541737 5.463464 7.888186 4.871857 5.912483 4.317616 6.744402 5.372603 6.068819 5.090317 6.367276 3.732164 6.545838 7.122629 4.730703 2.409678 7.341064 4.209852 5.582165 2.779078 1.385233 5.503791 2.402378 0.000000 8.020769 3.434794 3.622825 6.139873 6.204775 5.579618 5.281226 8.617416 5.200031 6.385663 5.076740 7.671553 5.412625 5.814877 5.067380 6.069043 4.245435 6.422416 6.761483 4.290740 2.783456 7.039703 3.990186 6.263111 2.407038 2.403130 5.406613 1.388322 1.387988 0.000000 9.041259 9.528427 7.849905 11.023437 9.669323 10.492704 8.176139 1.220864 3.500594 2.438058 2.503659 1.335067 4.772112 7.034486 5.775459 8.218663 3.534640 5.282329 7.365548 8.591917 4.905040 6.615224 8.884331 1.487044 5.954314 5.427378 9.973269 7.215002 6.788618 7.578619 0.000000 4.849165 4.553703 3.093843 5.476935 4.474722 5.591322 2.436318 6.329674 2.649354 3.727690 4.072880 6.529002 2.141620 2.143349 1.082327 2.727762 2.959643 3.389967 3.368642 2.955536 2.930317 3.856495 3.599963 4.378914 3.176388 3.643169 4.671337 4.021061 4.396507 4.558431 5.761730 0.000000 3.127612 5.481385 4.702998 4.745708 4.097891 5.911532 2.009872 8.770317 5.468826 6.294564 7.267140 9.491516 4.326621 2.134471 3.124400 1.093256 6.168325 4.764643 2.903775 3.226286 6.116263 4.178221 4.336418 7.274572 5.907989 6.795093 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0.1617414 0.0937968 0.0718531 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= 788 788 788 788 788 MxSgAt= 45 MxSgA2= 45. 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= 774 RedAO= T EigKep= 1.12D-06 NBF= 774 NBsUse= 770 1.00D-06 EigRej= 9.78D-07 NBFU= 770 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= 788 788 788 788 788 MxSgAt= 45 MxSgA2= 45. 1 1.85192807e+00 -4.77511741e-01 2.28914077e+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 17 9 9 9 9 9 8 8 7 7 7 7 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 0.008302930 -0.012636832 -0.000176433 0.004083816 0.004363888 -0.009632973 -0.008336174 0.005809142 0.003592044 0.009607492 -0.006857644 -0.003396397 -0.004754110 -0.003319479 0.010212082 0.003494487 0.012219173 0.000661210 0.000964583 0.005737009 0.008452044 -0.012256121 -0.010300605 0.007253264 0.010160451 -0.005226250 -0.002732723 -0.010271937 -0.014167208 0.007493733 -0.005451481 0.015070180 -0.001473873 -0.005082319 0.009741517 -0.000602133 0.003087398 -0.003195863 0.000131110 0.000889482 0.000767981 0.001295425 0.001356374 0.004498985 0.002019155 -0.000846208 -0.010174944 -0.000364830 0.012181767 0.004844236 -0.006213060 -0.004256049 -0.001830933 -0.002581301 -0.003953493 0.004851596 -0.000880487 0.001641699 -0.000328860 -0.008485200 -0.002059318 -0.001100238 0.000940807 -0.002691863 -0.003944201 -0.002162186 -0.001466945 -0.007533564 -0.001255239 -0.011679123 0.004134884 0.003387932 -0.000542433 -0.004754866 -0.002562604 -0.001340155 0.004074447 0.003526314 -0.002153346 -0.001449966 -0.000937200 0.002480708 -0.002851144 -0.002954452 0.001223636 0.004346104 0.001005812 0.003705341 0.002412968 -0.002775386 0.010619236 0.002513771 -0.004515562 0.000766490 -0.000407366 -0.000110994 0.000081262 0.000240658 0.000839804 0.000589572 0.000859177 -0.000167412 -0.000791479 0.000886883 0.000060047 0.001882159 0.001391001 0.001281562 -0.000754578 0.002282722 0.001491194 0.000352094 -0.001076252 -0.000200997 -0.000633249 -0.000787528 0.000728585 -0.000762122 -0.000168491 0.000670837 0.000889089 -0.000788518 -0.001088067 0.000595664 0.001277647 0.000452014 0.001401743 0.000477275 -0.000417419 0.002338563 0.000897298 -0.001118887 -0.002613532 -0.000797789 0.001310840 0.015070180 0.004952185 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.88979742787 -2061.88981525656 -0.000017828685 -2061.88981526082 -0.000000004260 -2061.88981542394 -0.000000163122 -2061.88981543592 -0.000000011980 -2061.88981543841 -0.000000002494 -2061.88981543834 0.000000000069 -2061.88981543860 -0.000000000256 -2061.88981543847 0.000000000132 -2061.88981543862 -0.000000000156 -2061.88981544 10 2.054996560191e+03 -1.158457752826e+04 4.100782956238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323309861 LenY= 11322661031 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) PT130080.200S Fri May 5 11:02:32 2023 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 Cl F F F F F O O N N N N 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 0.462431 -0.037190 0.018159 -0.079979 -0.080092 -0.122284 -0.055647 -0.485147 0.389655 -0.027472 -0.030857 -0.498896 -0.780744 0.276908 -0.050962 -0.661248 -0.240426 0.026194 -0.016002 -0.584613 0.417541 -0.314321 -0.316709 0.431185 -0.151945 -0.349508 0.614992 -0.337828 -0.297517 -0.112622 0.026178 0.183388 0.240803 0.205617 0.177941 0.234840 0.250468 0.183076 0.175362 0.160671 0.165207 0.161004 0.161348 0.312574 0.356464 -0.00000 -101.56656 -24.74088 -24.73934 -24.73853 -24.72420 -24.72231 -19.15715 -19.10600 -14.42497 -14.36217 -14.34252 -14.32743 -10.45786 -10.38528 -10.29731 -10.26876 -10.25324 -10.25083 -10.24553 -10.24132 -10.24033 -10.21265 -10.20617 -10.20002 -10.19872 -10.19838 -10.18946 -10.18748 -10.18444 -10.18383 -10.18263 -9.48120 -7.24564 -7.23616 -7.23571 -1.35072 -1.29439 -1.26204 -1.25892 -1.23628 -1.10713 -1.07046 -1.05358 -0.94271 -0.91894 -0.90885 -0.88918 -0.86401 -0.84300 -0.82660 -0.79327 -0.77337 -0.76064 -0.75707 -0.74982 -0.70282 -0.68972 -0.67612 -0.66549 -0.63826 -0.63182 -0.63080 -0.62609 -0.61889 -0.61490 -0.60345 -0.58730 -0.58051 -0.56559 -0.55415 -0.54693 -0.52741 -0.52345 -0.50702 -0.50464 -0.50154 -0.50043 -0.49565 -0.48972 -0.48371 -0.47906 -0.47492 -0.47368 -0.47078 -0.46191 -0.45771 -0.45622 -0.45159 -0.44319 -0.44189 -0.43777 -0.43408 -0.43344 -0.43122 -0.42839 -0.42573 -0.40904 -0.39828 -0.39298 -0.38624 -0.37605 -0.37077 -0.36156 -0.35900 -0.35018 -0.34783 -0.33130 -0.32221 -0.31165 -0.30154 -0.29592 -0.28877 -0.28422 -0.27867 -0.26758 -0.26506 -0.24933 -0.06155 -0.04639 -0.03835 -0.03370 -0.02246 -0.00259 0.00082 0.01036 0.01100 0.01433 0.02035 0.02357 0.02563 0.03245 0.03737 0.03871 0.04017 0.04294 0.04845 0.05066 0.05542 0.05770 0.06187 0.06264 0.06857 0.07037 0.07640 0.07800 0.07921 0.08250 0.08548 0.09058 0.09240 0.09455 0.09544 0.09844 0.10252 0.10716 0.10938 0.11164 0.11333 0.11527 0.11885 0.12162 0.12386 0.12897 0.13159 0.13240 0.14007 0.14140 0.14479 0.14609 0.14773 0.14984 0.15547 0.15577 0.15889 0.16428 0.16678 0.16770 0.16821 0.17294 0.17517 0.17603 0.17835 0.18205 0.18266 0.18684 0.18725 0.19050 0.19373 0.19451 0.19596 0.19993 0.20300 0.20420 0.20636 0.20741 0.21088 0.21268 0.21591 0.21642 0.21697 0.21960 0.22501 0.22777 0.22867 0.23145 0.23521 0.23610 0.23691 0.23777 0.24142 0.24372 0.24655 0.24819 0.25109 0.25372 0.25883 0.26040 0.26105 0.26215 0.26344 0.26475 0.26685 0.27133 0.27389 0.27701 0.27853 0.28380 0.28420 0.29025 0.29257 0.29492 0.29696 0.30032 0.30321 0.30366 0.30465 0.30750 0.31201 0.31547 0.31798 0.32137 0.32277 0.32700 0.32927 0.33005 0.33165 0.33431 0.33609 0.34314 0.34596 0.34663 0.34906 0.35224 0.35295 0.35713 0.36138 0.36792 0.36862 0.37200 0.38264 0.38525 0.38652 0.38913 0.39197 0.39474 0.40234 0.40532 0.40561 0.41520 0.41824 0.42320 0.42334 0.43274 0.44007 0.44484 0.44851 0.45018 0.45754 0.46042 0.46615 0.46893 0.47326 0.47569 0.47967 0.48467 0.48959 0.49402 0.49927 0.50496 0.51040 0.51371 0.52336 0.53185 0.53658 0.54579 0.54891 0.55427 0.55749 0.55955 0.56280 0.57061 0.58032 0.58218 0.59407 0.59612 0.59929 0.60415 0.60847 0.61393 0.61832 0.62478 0.62829 0.63198 0.63661 0.64137 0.65019 0.65455 0.66499 0.66989 0.67659 0.67903 0.68073 0.68472 0.69183 0.69589 0.70020 0.70347 0.70539 0.70904 0.70937 0.71262 0.71967 0.72077 0.72397 0.72805 0.73464 0.74085 0.74363 0.74832 0.75527 0.75921 0.76409 0.77191 0.77428 0.77583 0.77891 0.78564 0.79870 0.80059 0.80332 0.81203 0.81520 0.82347 0.83846 0.83890 0.84266 0.84752 0.85230 0.85653 0.86405 0.87160 0.87758 0.88032 0.88212 0.88507 0.88766 0.89302 0.90434 0.90933 0.91662 0.92585 0.92955 0.93107 0.94190 0.94783 0.95023 0.95394 0.95541 0.96360 0.96595 0.97523 0.97978 0.98876 1.00334 1.00817 1.00928 1.01795 1.02458 1.02922 1.03934 1.04858 1.05446 1.06117 1.06680 1.07616 1.07712 1.08380 1.09479 1.10159 1.11037 1.12401 1.13003 1.13026 1.13494 1.14016 1.14540 1.15104 1.16159 1.17430 1.18463 1.18669 1.18922 1.20619 1.20905 1.22036 1.23204 1.24114 1.25051 1.26510 1.27006 1.27328 1.27825 1.29258 1.29636 1.30760 1.31404 1.31791 1.33981 1.35142 1.35603 1.37067 1.37405 1.38832 1.38990 1.40126 1.40695 1.42131 1.43956 1.44725 1.45113 1.45715 1.46130 1.46898 1.47023 1.48470 1.48923 1.49142 1.49884 1.50680 1.51262 1.51606 1.52323 1.52936 1.54068 1.54404 1.55047 1.55581 1.56062 1.56348 1.56792 1.57773 1.58243 1.58558 1.59368 1.60216 1.60556 1.61324 1.61690 1.62286 1.63602 1.63818 1.65271 1.65398 1.66071 1.66920 1.67506 1.67847 1.68949 1.69531 1.69785 1.70642 1.70676 1.71033 1.71489 1.72642 1.73664 1.74102 1.74195 1.75105 1.75542 1.77188 1.78206 1.79023 1.79286 1.80217 1.81135 1.82301 1.83046 1.84279 1.85294 1.86132 1.86233 1.86967 1.87853 1.88578 1.89950 1.90494 1.90677 1.92563 1.93089 1.93368 1.94145 1.94294 1.95073 1.95905 1.96852 1.97776 1.97952 1.98173 1.98409 1.99933 2.00374 2.00855 2.01298 2.03545 2.04369 2.05655 2.05801 2.07283 2.09146 2.09978 2.10505 2.11540 2.12170 2.13650 2.14798 2.15789 2.17131 2.18305 2.19648 2.20542 2.21058 2.22123 2.23533 2.25081 2.27420 2.28154 2.29162 2.29687 2.30819 2.31222 2.32452 2.33978 2.35137 2.36234 2.38710 2.38806 2.40753 2.43039 2.43587 2.44327 2.45148 2.46746 2.46999 2.47715 2.49479 2.51193 2.52626 2.53412 2.55123 2.57236 2.58861 2.59313 2.61931 2.62650 2.63706 2.64543 2.66216 2.67300 2.68211 2.68954 2.70957 2.71930 2.73167 2.74776 2.75633 2.76624 2.77433 2.77725 2.78401 2.79282 2.80164 2.81610 2.81957 2.82725 2.83288 2.83759 2.84610 2.85239 2.85703 2.86102 2.86955 2.87404 2.88089 2.88433 2.89067 2.89750 2.90248 2.90775 2.92147 2.92369 2.93092 2.94032 2.94193 2.95161 2.96004 2.96587 2.97017 2.97749 2.99651 3.01450 3.01597 3.02561 3.02872 3.04960 3.06977 3.09329 3.09886 3.11447 3.12019 3.15233 3.16382 3.18068 3.20085 3.20208 3.21531 3.22791 3.24604 3.29935 3.33241 3.34076 3.36649 3.37829 3.39089 3.40776 3.41766 3.43261 3.45203 3.51746 3.53385 3.55861 3.57375 3.59627 3.62110 3.64777 3.65923 3.66494 3.67687 3.68957 3.72226 3.72665 3.73439 3.73879 3.74796 3.75607 3.76086 3.76669 3.77815 3.78644 3.81649 3.81739 3.83395 3.83656 3.83787 3.86089 3.87950 3.89059 3.89766 3.92091 3.93704 3.98033 3.99848 4.01848 4.02957 4.03377 4.05005 4.05719 4.07204 4.08705 4.11040 4.12639 4.13249 4.16234 4.18183 4.18630 4.18859 4.19314 4.19802 4.31923 4.34306 4.53907 4.60381 4.65339 4.77418 4.78610 4.82459 4.84387 4.85063 4.90029 4.91856 4.94549 5.01123 5.05053 5.14674 5.17583 5.28018 5.41808 5.46984 5.70504 5.77596 6.30703 6.32574 6.33926 6.35441 6.36918 6.38248 6.39329 6.42009 6.43148 6.46036 6.52504 6.59272 6.68077 6.75419 6.81891 9.79445 23.46877 23.56563 23.60110 23.69943 23.85282 23.85921 23.87386 23.88676 23.91329 23.93392 23.96062 23.96813 23.98640 24.03782 24.06391 24.08549 24.09859 24.16786 24.18738 25.85710 26.20704 26.67084 35.48629 35.56713 35.64301 35.73048 49.93686 50.03372 66.74120 66.74357 66.77996 66.78346 66.82687 215.79099 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 Cl F F F F F O O N N N N 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 0.473880 -0.032899 0.007531 -0.081051 -0.080546 -0.124702 -0.075025 -0.486260 0.447140 -0.066187 -0.030669 -0.494337 -0.744410 0.157423 -0.041196 -0.684277 -0.344851 0.026931 0.060994 -0.632981 0.309825 -0.355004 -0.215786 0.436108 -0.061714 -0.174008 0.576585 -0.384753 -0.404361 -0.053082 0.066127 0.185490 0.240971 0.212561 0.181229 0.236673 0.259107 0.186579 0.179127 0.161828 0.165770 0.163605 0.162894 0.314133 0.355587 -0.00000 1.91065527e+00 -2.64869709e-01 2.54040060e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8564 -0.6732 6.4571 8.1075 -220.1270 -168.5964 -187.9908 23.1428 -10.0365 7.0601 -27.8890 23.6417 4.2473 23.1428 -10.0365 7.0601 273.6553 -87.0598 -6.3435 -49.3583 -112.0977 110.9828 85.0650 -13.2574 -16.6343 -64.2004 -11819.7332 -5710.8063 -1963.7683 959.0906 -596.4645 21.4258 108.1807 -107.0222 61.7721 -2255.7849 -2343.1642 -1297.5013 277.0976 58.9068 -27.4557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GALAPAGAR APULGAR Optimization flupoxam CONF14 octanol EM64L-G16RevC.01 129 C1[X(C19H14ClF5N4O2)] 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 0 446.67391599999974 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Optimization flupoxam CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 19 19 19 19 19 16 16 14 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 1 1 1 0 0 2 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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/29_herbicides/flupoxam/gaussian/octanol/CONF14/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 1 2 3 4 5 6 7 7 8 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 21 22 23 24 25 25 26 26 28 28 29 29 30 19 23 23 27 27 27 16 20 31 10 13 17 24 17 24 31 44 45 15 18 15 16 19 32 33 34 21 22 35 22 23 36 37 25 26 38 27 31 28 39 29 40 30 41 30 42 43 1.7669 1.3671 1.365 1.3445 1.338 1.3442 1.4249 1.4139 1.232 1.3544 1.4302 1.3682 1.3218 1.3265 1.36 1.3453 1.0102 1.0105 1.39 1.3905 1.3942 1.5164 1.3987 1.0819 1.0931 1.0954 1.4691 1.3901 1.0826 1.3916 1.5164 1.0957 1.0962 1.4019 1.4013 1.0825 1.5555 1.4939 1.3921 1.083 1.3916 1.0834 1.3951 1.0842 1.3947 1.0841 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 10 10 13 9 17 31 31 44 9 9 15 15 15 16 13 13 14 7 7 7 14 14 33 9 9 11 13 13 22 1 1 14 7 7 7 23 23 36 17 17 25 18 18 19 2 2 2 3 3 20 10 10 11 21 21 28 21 21 29 4 4 4 5 5 6 25 25 30 26 26 30 28 28 29 8 8 12 7 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 29 29 29 30 30 30 31 31 31 20 13 17 17 24 24 44 45 45 15 18 18 16 19 19 14 32 32 14 33 34 33 34 34 11 21 21 22 35 35 14 22 22 23 36 37 36 37 37 25 26 26 19 38 38 3 20 27 20 27 27 11 31 31 28 39 39 29 40 40 5 6 23 6 23 23 30 41 41 30 42 42 29 43 43 12 24 24 113.7328 120.1855 110.0634 129.6777 102.8269 104.0123 121.3249 119.2412 119.4317 119.1285 119.4365 121.4341 120.7095 117.4855 121.7744 120.4831 119.9773 119.5391 113.2214 105.8124 109.9627 109.5944 110.4557 107.5445 108.5848 126.0769 125.3222 118.8115 120.4647 120.7233 119.7068 118.0287 122.2596 108.5455 111.6664 112.8021 108.3769 106.3414 108.8827 121.5714 118.8514 119.5483 119.4961 120.3163 120.1849 107.5048 107.997 106.6026 111.2904 106.7983 116.2456 114.5072 121.8388 123.6537 120.0102 120.2611 119.7223 120.1286 119.5606 120.3067 108.5418 108.0473 110.2004 107.981 111.6735 110.2904 120.25 119.5916 120.1579 120.1788 119.6752 120.143 119.8808 120.0601 120.0589 123.9439 121.6508 114.4053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 20 20 20 16 16 16 13 17 10 10 17 17 10 10 13 13 9 9 24 24 17 17 44 44 45 45 9 9 18 18 9 9 15 15 16 16 19 19 15 15 15 19 19 19 15 15 16 16 9 9 11 11 13 13 35 35 1 1 14 14 7 7 7 36 36 36 37 37 37 17 17 26 26 17 17 25 25 2 2 2 3 3 3 20 20 20 10 10 11 11 21 21 39 39 21 21 40 40 25 25 41 41 26 26 42 42 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 16 16 16 20 20 20 10 10 13 13 13 13 17 17 17 17 24 24 17 17 24 24 31 31 31 31 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 14 33 34 23 36 37 24 24 15 18 15 18 11 21 11 21 11 31 9 21 10 31 8 24 8 24 14 32 14 32 22 35 22 35 13 32 13 32 7 33 34 7 33 34 1 22 1 22 25 26 25 26 19 38 19 38 18 38 18 38 2 3 27 2 3 27 2 3 27 28 39 28 39 29 40 29 40 4 5 6 4 5 6 4 5 6 8 12 8 12 30 41 30 41 30 42 30 42 29 43 29 43 28 43 28 43 -81.4243 158.5239 42.6622 -178.5164 -59.1042 63.9048 176.609 -0.5668 -124.1173 56.2055 52.4352 -127.2419 0.7907 -177.8073 -176.037 5.3649 0.1647 179.9668 -0.639 177.9723 0.3019 -179.4961 179.9345 -0.0931 0.4815 -179.5462 -177.8833 1.8548 1.7871 -178.4747 179.2694 -0.4993 -0.4001 179.8313 -179.8122 0.4485 -1.7865 178.4742 -12.676 105.1938 -136.493 169.3843 -72.7459 45.5673 -178.6899 0.4882 -0.6866 178.4915 38.9037 -143.0615 -139.4676 38.5673 -0.8989 179.6977 178.8691 -0.5343 -179.9496 -0.5454 0.8591 -179.7367 179.1567 -63.067 59.478 57.7038 175.4801 -61.975 -59.2187 58.5575 -178.8975 178.4927 -0.5794 0.4712 -178.6008 -178.7168 2.0149 -0.6414 -179.9097 -69.8662 169.4142 49.3417 175.4334 54.7138 -65.3587 50.5632 -70.1565 169.7711 -0.7211 179.3058 179.0625 -0.9105 0.0363 -179.7125 179.1134 -0.6354 0.304 -179.0677 179.5667 0.1951 -0.3772 179.4534 179.3701 -0.7993 0.2067 -179.6239 179.5754 -0.2552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00326 0.00360 0.00361 0.00442 0.00530 0.00639 0.00670 0.00918 0.01489 0.01607 0.01697 0.01741 0.01769 0.01812 0.01817 0.01870 0.02057 0.02138 0.02278 0.02304 0.02342 0.02425 0.02506 0.02574 0.02768 0.02771 0.02839 0.02872 0.02942 0.03779 0.04642 0.04773 0.05020 0.05154 0.05757 0.05870 0.06144 0.06442 0.08351 0.08655 0.09550 0.10045 0.10402 0.10418 0.10806 0.10955 0.11190 0.11449 0.11774 0.11926 0.12016 0.12174 0.12494 0.12671 0.13065 0.15237 0.15304 0.15343 0.16246 0.17313 0.18066 0.18471 0.18597 0.18918 0.19359 0.19430 0.19602 0.20180 0.21068 0.21319 0.21878 0.22216 0.23152 0.23339 0.23604 0.23806 0.24052 0.24526 0.24571 0.25374 0.25461 0.27739 0.28775 0.30214 0.30368 0.30925 0.31904 0.32701 0.32812 0.32851 0.33214 0.33617 0.33691 0.33856 0.34564 0.35510 0.35564 0.35670 0.35813 0.35899 0.36094 0.36137 0.36249 0.36318 0.36828 0.36984 0.39280 0.39918 0.40879 0.41214 0.42114 0.43628 0.44158 0.45481 0.45878 0.46033 0.46228 0.46456 0.47022 0.47287 0.47659 0.48097 0.50063 0.50700 0.50991 0.52277 0.56107 0.75863 0.91071 Angle between quadratic step and forces= 68.21 degrees. 1 2 0.00008593 0.00000001 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.33888 2.58353 2.57946 2.54079 2.52845 2.54026 2.69261 2.67181 2.32818 2.55952 2.70272 2.58547 2.49792 2.50680 2.57003 2.54217 1.90898 1.90960 2.62673 2.62773 2.63461 2.86564 2.64312 2.04448 2.06558 2.06993 2.77620 2.62681 2.04579 2.62970 2.86555 2.07059 2.07147 2.64925 2.64807 2.04562 2.93946 2.82304 2.63073 2.04664 2.62982 2.04733 2.63637 2.04890 2.63557 2.04860 2.04878 1.98501 2.09763 1.92097 2.26330 1.79467 1.81536 2.11752 2.08115 2.08448 2.07918 2.08456 2.11943 2.10678 2.05051 2.12536 2.10283 2.09400 2.08635 1.97609 1.84677 1.91921 1.91278 1.92782 1.87701 1.89516 2.20046 2.18729 2.07365 2.10251 2.10702 2.08928 2.05999 2.13383 1.89448 1.94895 1.96877 1.89153 1.85601 1.90036 2.12182 2.07435 2.08651 2.08560 2.09992 2.09762 1.87631 1.88490 1.86057 1.94238 1.86398 2.02887 1.99853 2.12649 2.15816 2.09457 2.09895 2.08955 2.09664 2.08673 2.09975 1.89441 1.88578 1.92336 1.88462 1.94907 1.92493 2.09876 2.08727 2.09715 2.09752 2.08873 2.09689 2.09231 2.09544 2.09542 2.16323 2.12321 1.99675 -1.42112 2.76676 0.74460 -3.11570 -1.03156 1.11535 3.08241 -0.00989 -2.16626 0.98097 0.91517 -2.22079 0.01380 -3.10332 -3.07243 0.09364 0.00287 3.14101 -0.01115 3.10620 0.00527 -3.13280 3.14045 -0.00163 0.00840 -3.13367 -3.10465 0.03237 0.03119 -3.11497 3.12884 -0.00871 -0.00698 3.13865 -3.13831 0.00783 -0.03118 3.11496 -0.22124 1.83598 -2.38225 2.95631 -1.26966 0.79530 -3.11873 0.00852 -0.01198 3.11526 0.67900 -2.49689 -2.43417 0.67313 -0.01569 3.13632 3.12185 -0.00933 -3.14071 -0.00952 0.01499 -3.13700 3.12687 -1.10073 1.03809 1.00712 3.06270 -1.08167 -1.03356 1.02202 -3.12235 3.11528 -0.01011 0.00822 -3.11717 -3.11920 0.03517 -0.01119 -3.14002 -1.21940 2.95684 0.86118 3.06189 0.95494 -1.14072 0.88249 -1.22446 2.96306 -0.01259 3.12948 3.12523 -0.01589 0.00063 -3.13657 3.12612 -0.01109 0.00531 -3.12532 3.13403 0.00340 -0.00658 3.13205 3.13060 -0.01395 0.00361 -3.13503 3.13418 -0.00445 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00015 0.00008 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 3.33888 2.58353 2.57947 2.54079 2.52845 2.54026 2.69261 2.67182 2.32818 2.55952 2.70272 2.58547 2.49791 2.50680 2.57004 2.54217 1.90898 1.90960 2.62673 2.62773 2.63461 2.86564 2.64312 2.04448 2.06558 2.06993 2.77620 2.62682 2.04579 2.62970 2.86555 2.07059 2.07147 2.64925 2.64806 2.04562 2.93947 2.82305 2.63073 2.04664 2.62982 2.04733 2.63637 2.04890 2.63557 2.04860 2.04878 1.98500 2.09762 1.92097 2.26331 1.79467 1.81536 2.11752 2.08115 2.08447 2.07918 2.08456 2.11943 2.10679 2.05051 2.12536 2.10283 2.09400 2.08635 1.97608 1.84678 1.91921 1.91280 1.92781 1.87700 1.89516 2.20045 2.18729 2.07365 2.10250 2.10702 2.08927 2.05999 2.13383 1.89448 1.94895 1.96876 1.89154 1.85601 1.90036 2.12182 2.07435 2.08651 2.08560 2.09992 2.09762 1.87631 1.88490 1.86056 1.94239 1.86398 2.02887 1.99853 2.12649 2.15816 2.09457 2.09895 2.08955 2.09664 2.08673 2.09974 1.89441 1.88578 1.92336 1.88462 1.94908 1.92493 2.09876 2.08727 2.09715 2.09752 2.08872 2.09690 2.09231 2.09544 2.09543 2.16323 2.12321 1.99675 -1.42120 2.76667 0.74450 -3.11560 -1.03146 1.11545 3.08237 -0.00990 -2.16632 0.98089 0.91506 -2.22092 0.01379 -3.10329 -3.07240 0.09370 0.00289 3.14102 -0.01114 3.10618 0.00525 -3.13281 3.14017 -0.00197 0.00872 -3.13342 -3.10467 0.03236 0.03119 -3.11496 3.12886 -0.00868 -0.00698 3.13866 -3.13833 0.00780 -0.03118 3.11495 -0.22113 1.83610 -2.38213 2.95640 -1.26955 0.79540 -3.11873 0.00852 -0.01197 3.11528 0.67902 -2.49688 -2.43411 0.67318 -0.01569 3.13632 3.12185 -0.00933 -3.14071 -0.00952 0.01499 -3.13700 3.12689 -1.10071 1.03811 1.00713 3.06272 -1.08165 -1.03355 1.02203 -3.12234 3.11528 -0.01012 0.00823 -3.11717 -3.11919 0.03517 -0.01120 -3.14002 -1.21941 2.95681 0.86115 3.06188 0.95492 -1.14074 0.88247 -1.22448 2.96304 -0.01250 3.12963 3.12531 -0.01575 0.00064 -3.13658 3.12612 -0.01109 0.00531 -3.12532 3.13403 0.00341 -0.00659 3.13204 3.13060 -0.01395 0.00361 -3.13502 3.13418 -0.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000393 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.535366e-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 1 2 3 4 5 6 7 7 8 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 21 22 23 24 25 25 26 26 28 28 29 29 30 19 23 23 27 27 27 16 20 31 10 13 17 24 17 24 31 44 45 15 18 15 16 19 32 33 34 21 22 35 22 23 36 37 25 26 38 27 31 28 39 29 40 30 41 30 42 43 1.7669 1.3671 1.365 1.3445 1.338 1.3442 1.4249 1.4139 1.232 1.3544 1.4302 1.3682 1.3218 1.3265 1.36 1.3453 1.0102 1.0105 1.39 1.3905 1.3942 1.5164 1.3987 1.0819 1.0931 1.0954 1.4691 1.3901 1.0826 1.3916 1.5164 1.0957 1.0962 1.4019 1.4013 1.0825 1.5555 1.4939 1.3921 1.083 1.3916 1.0834 1.3951 1.0842 1.3947 1.0841 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 10 10 13 9 17 31 31 44 9 9 15 15 15 16 13 13 14 7 7 7 14 14 33 9 9 11 13 13 22 1 1 14 7 7 7 23 23 36 17 17 25 18 18 19 2 2 2 3 3 20 10 10 11 21 21 28 21 21 29 4 4 4 5 5 6 25 25 30 26 26 30 28 28 29 8 8 12 7 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 29 29 29 30 30 30 31 31 31 20 13 17 17 24 24 44 45 45 15 18 18 16 19 19 14 32 32 14 33 34 33 34 34 11 21 21 22 35 35 14 22 22 23 36 37 36 37 37 25 26 26 19 38 38 3 20 27 20 27 27 11 31 31 28 39 39 29 40 40 5 6 23 6 23 23 30 41 41 30 42 42 29 43 43 12 24 24 113.7328 120.1855 110.0634 129.6777 102.8269 104.0123 121.3249 119.2412 119.4317 119.1285 119.4365 121.4341 120.7095 117.4855 121.7744 120.4831 119.9773 119.5391 113.2214 105.8124 109.9627 109.5944 110.4557 107.5445 108.5848 126.0769 125.3222 118.8115 120.4647 120.7233 119.7068 118.0287 122.2596 108.5455 111.6664 112.8021 108.3769 106.3414 108.8827 121.5714 118.8514 119.5483 119.4961 120.3163 120.1849 107.5048 107.997 106.6026 111.2904 106.7983 116.2456 114.5072 121.8388 123.6537 120.0102 120.2611 119.7223 120.1286 119.5606 120.3067 108.5418 108.0473 110.2004 107.981 111.6735 110.2904 120.25 119.5916 120.1579 120.1788 119.6752 120.143 119.8808 120.0601 120.0589 123.9439 121.6508 114.4053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 20 20 20 16 16 16 13 17 10 10 17 17 10 10 13 13 9 9 24 24 17 17 44 44 45 45 9 9 18 18 9 9 15 15 16 16 19 19 15 15 15 19 19 19 15 15 16 16 9 9 11 11 13 13 35 35 1 1 14 14 7 7 7 36 36 36 37 37 37 17 17 26 26 17 17 25 25 2 2 2 3 3 3 20 20 20 10 10 11 11 21 21 39 39 21 21 40 40 25 25 41 41 26 26 42 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 16 16 16 20 20 20 10 10 13 13 13 13 17 17 17 17 24 24 17 17 24 24 31 31 31 31 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 14 33 34 23 36 37 24 24 15 18 15 18 11 21 11 21 11 31 9 21 10 31 8 24 8 24 14 32 14 32 22 35 22 35 13 32 13 32 7 33 34 7 33 34 1 22 1 22 25 26 25 26 19 38 19 38 18 38 18 38 2 3 27 2 3 27 2 3 27 28 39 28 39 29 40 29 40 4 5 6 4 5 6 4 5 6 8 12 8 12 30 41 30 41 30 42 30 42 29 43 29 43 28 43 28 -81.4243 158.5239 42.6622 -178.5164 -59.1042 63.9048 176.609 -0.5668 -124.1173 56.2055 52.4352 -127.2419 0.7907 -177.8073 -176.037 5.3649 0.1647 179.9668 -0.639 177.9723 0.3019 -179.4961 179.9345 -0.0931 0.4815 -179.5462 -177.8833 1.8548 1.7871 -178.4747 179.2694 -0.4993 -0.4001 179.8313 -179.8122 0.4485 -1.7865 178.4742 -12.676 105.1938 -136.493 169.3843 -72.7459 45.5673 -178.6899 0.4882 -0.6866 178.4915 38.9037 -143.0615 -139.4676 38.5673 -0.8989 179.6977 178.8691 -0.5343 -179.9496 -0.5454 0.8591 -179.7367 179.1567 -63.067 59.478 57.7038 175.4801 -61.975 -59.2187 58.5575 -178.8975 178.4927 -0.5794 0.4712 -178.6008 -178.7168 2.0149 -0.6414 -179.9097 -69.8662 169.4142 49.3417 175.4334 54.7138 -65.3587 50.5632 -70.1565 169.7711 -0.7211 179.3058 179.0625 -0.9105 0.0363 -179.7125 179.1134 -0.6354 0.304 -179.0677 179.5667 0.1951 -0.3772 179.4534 179.3701 -0.7993 0.2067 -179.6239 179.5754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 805 A 774 A 774 1245 805 117 117 3366.9610917091 45 45 45 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 -0.0544298093 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.314357 0.000000 7.061688 2.203386 0.000000 7.111636 2.825004 3.523596 0.000000 7.132908 3.524224 2.711132 2.177645 0.000000 8.584151 2.640602 2.785884 2.175919 2.169726 0.000000 4.490463 3.560578 2.816009 3.364618 2.833142 4.245678 0.000000 9.323354 10.172171 8.479958 11.600460 10.219281 11.159342 8.676034 0.000000 5.942073 6.493916 5.197958 7.991911 7.083101 7.951357 5.023679 4.134585 0.000000 6.735458 7.728603 6.244473 9.127287 8.012802 8.988612 6.089509 2.838694 1.354440 0.000000 8.068672 6.951204 5.575240 8.879880 7.869619 8.317125 6.404831 3.623712 2.188257 2.255718 0.000000 10.309507 9.551783 7.955151 11.363752 10.063535 10.578950 8.863643 2.275629 4.456150 3.613748 2.805012 0.000000 4.511982 6.208036 5.108381 7.366382 6.623652 7.702602 4.191200 5.231565 1.430220 2.414133 3.586966 5.845678 0.000000 2.743614 5.333645 4.590596 5.691389 5.241256 6.603843 2.456357 7.438020 3.715878 4.704653 5.680815 8.065010 2.417024 0.000000 4.024057 5.168549 4.062356 6.036793 5.302984 6.491669 2.806089 6.251816 2.431681 3.494545 4.308753 6.713282 1.390008 1.394177 0.000000 3.082621 4.707908 4.149492 4.420704 4.107995 5.610421 1.424866 8.642262 4.960759 5.972920 6.715619 9.140448 3.810065 1.516434 2.530348 0.000000 6.888275 5.956193 4.735996 7.839689 7.004690 7.513879 5.276682 4.491902 1.368170 2.231108 1.326541 4.088484 2.533004 4.485344 3.147499 5.525261 0.000000 4.014541 7.255810 6.369763 8.288160 7.707567 8.863221 5.074141 5.592728 2.435965 3.011641 4.544357 6.535802 1.390536 2.822728 2.425233 4.339036 3.611358 0.000000 1.766859 6.518057 5.953915 6.842364 6.555125 7.926152 3.756589 7.672746 4.175465 5.008131 6.306618 8.558010 2.745430 1.398678 2.387463 2.547472 5.146732 2.402821 0.000000 5.079626 2.334429 2.380280 2.915407 3.106010 3.750019 1.413861 9.141129 5.259881 6.485338 6.399472 9.042270 4.562154 3.129992 3.313064 2.377153 5.216237 5.467787 4.334035 0.000000 6.896664 4.782534 3.971156 6.974014 6.462867 6.637942 4.851403 5.934871 2.529305 3.650523 2.484248 5.264400 3.149440 4.482627 3.322093 5.284456 1.469101 4.233718 5.279735 4.416035 0.000000 2.714598 7.392078 6.728578 8.055151 7.673170 8.959843 4.894329 6.868235 3.702012 4.334042 5.853122 7.903165 2.393510 2.443472 2.785554 3.837074 4.816201 1.390050 1.391577 5.371254 5.198455 0.000000 6.563259 1.367144 1.364993 2.381526 2.397310 2.382600 2.379545 9.490207 5.880495 7.045294 6.561380 9.093771 5.497535 4.441538 4.309146 3.690043 5.551197 6.594493 5.737220 1.516385 4.639813 6.695162 0.000000 7.927186 7.904896 6.378874 9.558726 8.396816 9.133388 6.777319 2.383515 2.092059 1.321840 1.360001 2.387920 3.460275 5.723690 4.401485 6.886821 2.117302 4.197663 6.172632 7.020787 3.551832 5.551449 7.341825 0.000000 6.206812 4.596023 4.360151 6.788032 6.676698 6.821302 4.731704 6.878715 3.105870 4.371036 3.658485 6.420996 3.199960 4.138493 3.312251 4.952881 2.506045 3.979639 4.744411 4.093294 1.401924 4.698638 4.623744 4.551762 0.000000 7.964269 4.329893 3.510659 6.735457 6.194603 5.998096 5.196315 6.593095 3.688754 4.651370 3.013598 5.519845 4.384089 5.431979 4.302895 5.946991 2.471568 5.570085 6.411669 4.607720 1.401296 6.489514 4.364856 4.272877 2.422116 0.000000 7.265435 2.346043 2.347344 1.344529 1.338000 1.344249 2.981120 10.575830 7.165838 8.239335 7.854408 10.234247 6.728452 5.388471 5.439790 4.304531 6.918260 7.805558 6.682741 2.608667 6.116345 7.782684 1.555496 8.557493 6.170736 5.751304 0.000000 6.726293 3.908107 4.328949 6.341839 6.624080 6.393243 4.960628 8.210030 4.469360 5.746151 4.836319 7.570070 4.442584 4.843398 4.273588 5.335565 3.776014 5.169831 5.501181 3.962194 2.419843 5.665731 4.326610 5.856303 1.392121 2.789309 5.861675 0.000000 8.369091 3.590222 3.472121 6.282883 6.136337 5.506664 5.401589 7.973285 4.890880 5.961369 4.371255 6.825853 5.355378 5.981385 5.076204 6.264196 3.753679 6.469948 6.984554 4.487629 2.420323 7.215299 4.046948 5.643324 2.791266 1.391639 5.416891 2.414576 0.000000 7.808049 3.336302 3.905065 6.071923 6.354625 5.721551 5.289007 8.694256 5.208879 6.423764 5.127314 7.749292 5.381760 5.724077 5.065267 5.982615 4.264713 6.304280 6.586415 4.166856 2.796131 6.861809 4.024114 6.316756 2.416844 2.415197 5.473149 1.395105 1.394684 0.000000 9.193618 9.264201 7.632918 10.886540 9.581195 10.330585 8.128901 1.232019 3.538057 2.462191 2.516569 1.345257 4.831904 7.084799 5.792235 8.241506 3.563588 5.411064 7.468916 8.442485 4.942056 6.757271 8.683597 1.493889 5.986228 5.487845 9.826794 7.261543 6.858327 7.641047 0.000000 4.887230 4.499644 3.097402 5.457980 4.523038 5.628525 2.428249 6.312682 2.645490 3.701562 4.068516 6.500868 2.146026 2.145114 1.081894 2.726214 2.980181 3.400313 3.373638 2.890940 3.005990 3.867218 3.563250 4.353723 3.305067 3.683892 4.679440 4.150169 4.454925 4.656343 5.727209 0.000000 3.176812 5.518053 4.758366 4.775393 4.199333 5.997633 2.018367 8.870117 5.511021 6.352811 7.307750 9.547341 4.358946 2.146184 3.142958 1.093061 6.204849 4.807915 2.934237 3.250660 6.137369 4.218404 4.374364 7.327943 5.932619 6.779401 4.688235 6.392665 7.180524 7.000945 8.588126 3.322020 0.000000 2.795562 4.759542 4.700714 4.325055 4.539177 5.840914 2.072620 9.541328 5.717260 6.801663 7.485086 10.009810 4.502064 2.158794 3.330626 1.095359 6.230786 4.839331 2.775915 2.526298 5.823345 4.127046 3.953768 7.723848 5.250683 6.491837 4.519197 5.420904 6.624559 6.124065 9.120451 3.619326 1.765342 0.000000 4.869042 8.123959 7.221672 9.313943 8.706730 9.800018 6.123398 5.122049 2.660736 2.870629 4.505326 6.185026 2.152219 3.905212 3.404317 5.421543 3.800842 1.082583 3.390432 6.461682 4.602324 2.154497 7.530599 3.994522 4.409100 5.971590 8.790757 5.661167 6.943748 6.815511 5.039952 4.290170 5.871357 5.902725 0.000000 4.996074 2.558285 3.300476 2.638683 3.525422 4.006335 2.084108 10.116009 6.144452 7.398500 7.367574 10.056299 5.318796 3.609770 4.100791 2.663700 6.140619 6.042920 4.602480 1.095711 5.262903 5.736690 2.132521 7.990403 4.712751 5.480464 2.857508 4.364499 5.179353 4.617198 9.435481 3.865260 3.505277 2.343440 7.048211 0.000000 5.019789 2.539129 2.590884 3.906477 4.051732 4.481995 2.098065 8.521109 4.517024 5.815767 5.623938 8.355135 3.894827 2.916891 2.845329 2.716879 4.388340 4.798848 4.029949 1.096173 3.486201 4.854610 2.106273 6.311841 3.017710 3.832983 3.507268 2.928301 3.758700 3.326530 7.773506 2.530333 3.737251 2.888407 5.721281 1.783144 0.000000 2.835632 8.346735 7.786375 8.944772 8.654836 9.960371 5.858166 7.392341 4.582295 5.061278 6.684344 8.578630 3.380713 3.418080 3.867944 4.697042 5.714169 2.150147 2.150135 6.319595 6.125771 1.082498 7.692570 6.291257 5.538364 7.455128 8.758351 6.461886 8.159066 7.726284 7.396436 4.949593 4.994626 4.841045 2.489568 6.579190 5.810058 0.000000 5.535777 5.348302 5.102379 7.281625 7.189037 7.562343 4.911324 6.728513 2.892682 4.122866 3.922459 6.585354 2.714137 3.771505 3.089082 4.815712 2.735233 3.164207 4.078935 4.445841 2.160708 3.838796 5.258006 4.543682 1.083037 3.406510 6.770748 2.146162 3.874182 3.395681 5.977624 3.432498 5.766605 5.059290 3.538737 4.974083 3.383074 4.585960 0.000000 8.636789 4.927387 3.741617 7.177430 6.353993 6.184091 5.662569 6.190158 3.909723 4.621687 2.775078 4.921548 4.812438 5.998338 4.769580 6.493598 2.667294 6.068518 7.031256 5.247073 2.152987 7.079715 4.831632 4.023539 3.402361 1.083403 6.060877 3.872694 2.152228 3.398609 5.049114 4.036717 7.214194 7.156891 6.418468 6.201109 4.607396 8.066002 4.300796 0.000000 6.513577 4.264868 5.049364 6.521659 7.094241 6.861655 5.287007 8.992356 5.161585 6.451666 5.755380 8.478447 4.913609 5.035092 4.732403 5.482422 4.648889 5.408626 5.502894 4.220863 3.400266 5.693847 4.781666 6.685867 2.145754 3.873512 6.257703 1.084230 3.398486 2.154461 8.104082 4.783358 6.570304 5.357360 5.901174 4.365052 3.231826 6.370853 2.464518 4.956900 0.000000 9.294895 3.719671 3.672078 6.403043 6.248373 5.303603 5.993232 8.606544 5.799928 6.789270 5.052646 7.272166 6.324666 6.866278 5.971152 7.004080 4.616570 7.492096 7.944773 5.057557 3.400707 8.237440 4.308103 6.352811 3.875306 2.146085 5.481482 3.398318 1.084074 2.153795 7.455300 5.239073 7.873943 7.370731 7.973156 5.722003 4.497192 9.201383 4.958247 2.475072 4.296338 0.000000 8.383854 3.275593 4.381321 6.033885 6.629084 5.697491 5.815403 9.770533 6.274358 7.503204 6.189465 8.765268 6.366031 6.466984 5.956992 6.554749 5.348853 7.237831 7.317103 4.546631 3.880275 7.682999 4.273580 7.395695 3.398574 3.397184 5.583843 2.153373 2.152982 1.084169 8.705138 5.544567 7.584189 6.558780 7.774705 4.793375 3.847153 8.512322 4.289246 4.294106 2.482910 2.482116 0.000000 10.351172 8.938542 7.438857 10.905141 9.695086 10.022072 8.606318 3.177817 4.413530 3.856758 2.419671 1.010186 5.841075 7.992911 6.611055 8.998559 3.745101 6.653175 8.584940 8.645352 4.717036 8.017483 8.590796 2.536954 5.924824 4.792621 9.761123 6.965528 6.036345 7.017626 2.059906 6.301168 9.489971 9.830936 6.388399 9.653001 7.932350 8.755324 6.228034 4.151374 7.911910 6.416500 7.997353 0.000000 11.203482 10.505833 8.868196 12.291224 10.923740 11.444426 9.803987 2.530723 5.414237 4.473499 3.814556 1.010517 6.779753 9.001652 7.662382 10.077456 5.098074 7.408751 9.464726 10.018856 6.266347 8.770889 10.038174 3.325627 7.421838 6.468415 11.137205 8.558879 7.750358 8.707483 2.039354 7.452343 10.439761 10.966770 6.997328 11.042234 9.351727 9.402196 7.574043 5.815187 9.465825 8.137412 9.707773 1.744948 0.000000 C19H14ClF5N4O2 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 0 446.67391599999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;5;6;9;10;11;12;7;8;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.035,5.0099,.4442;3.4207,-1.89,.8905;2.0369,-1.8644,-.8239;5.3061,-.553,-.7338;3.9627,-.8271,-2.4256;4.6887,-2.5528,-1.3289;2.2975,.9362,-.9612;-6.2319,-.3331,-1.9157;-2.606,.3397,-.0463;-3.7673,.4372,-.7364;-3.4715,-1.6692,.0146;-5.8887,-2.4559,-1.1713;-1.7334,1.4683,.056;.4734,2.4111,-.2326;-.4132,1.3427,-.3603;1.9136,2.2811,-.689;-2.4395,-.9378,.4143;-2.2197,2.6633,.5747;-.0287,3.6077,.2893;2.6465,.1992,.1938;-1.3258,-1.4209,1.2416;-1.3563,3.7473,.6825;3.068,-1.1938,-.232;-4.2495,-.7921,-.6746;-.7811,-.6378,2.269;-.8285,-2.7119,1.019;4.2776,-1.2788,-1.2062;.2534,-1.1402,3.0536;.2081,-3.2063,1.8049;.7526,-2.4221,2.8216;-5.5479,-1.1624,-1.3139;-.0662,.4093,-.7832;2.0516,2.8258,-1.6266;2.5909,2.7208,.0511;-3.2516,2.7445,.8918;3.4803,.6627,.7329;1.8057,.0693,.885;-1.7103,4.6906,1.0783;-1.1719,.3529,2.4658;-1.2483,-3.3167,.2242;.6665,-.5305,3.8493;.5974,-4.2004,1.6165;1.5643,-2.8069,3.4287;-5.2966,-3.1028,-.6699;-6.7506,-2.7875,-1.5817; 0.1617414 0.0937968 0.0718531 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= 774 RedAO= T EigKep= 1.12D-06 NBF= 774 NBsUse= 770 1.00D-06 EigRej= 9.78D-07 NBFU= 770 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= 788 788 788 788 788 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2061.88981543846 -2061.88981544 1 2.054996560169e+03 -1.158457752669e+04 4.100782954687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323309861 LenY= 11322661031 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13957 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.64D-14 1.00D-09 XBig12= 3.44D+02 7.29D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.64D-14 1.00D-09 XBig12= 7.45D+01 1.49D+00. 135 vectors produced by pass 2 Test12= 7.64D-14 1.00D-09 XBig12= 7.56D-01 6.52D-02. 135 vectors produced by pass 3 Test12= 7.64D-14 1.00D-09 XBig12= 4.24D-03 4.64D-03. 135 vectors produced by pass 4 Test12= 7.64D-14 1.00D-09 XBig12= 1.17D-05 2.31D-04. 134 vectors produced by pass 5 Test12= 7.64D-14 1.00D-09 XBig12= 2.42D-08 9.46D-06. 68 vectors produced by pass 6 Test12= 7.64D-14 1.00D-09 XBig12= 4.24D-11 4.18D-07. 3 vectors produced by pass 7 Test12= 7.64D-14 1.00D-09 XBig12= 6.24D-14 2.23D-08. 1 vectors produced by pass 8 Test12= 7.64D-14 1.00D-09 XBig12= 1.02D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 881 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.401 12.502 423.030 54.517 6.208 282.956 439.851 8.500 478.135 57.161 14.642 331.041 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91783.800S Fri May 5 14:14:03 2023 -101.56656 -24.74088 -24.73934 -24.73853 -24.72420 -24.72231 -19.15715 -19.10600 -14.42497 -14.36217 -14.34252 -14.32743 -10.45786 -10.38528 -10.29731 -10.26876 -10.25324 -10.25083 -10.24553 -10.24132 -10.24033 -10.21265 -10.20617 -10.20002 -10.19872 -10.19838 -10.18946 -10.18748 -10.18444 -10.18383 -10.18263 -9.48120 -7.24564 -7.23616 -7.23571 -1.35072 -1.29439 -1.26204 -1.25892 -1.23628 -1.10713 -1.07046 -1.05358 -0.94271 -0.91894 -0.90885 -0.88918 -0.86401 -0.84300 -0.82660 -0.79327 -0.77337 -0.76064 -0.75707 -0.74982 -0.70282 -0.68972 -0.67612 -0.66549 -0.63826 -0.63182 -0.63080 -0.62609 -0.61889 -0.61490 -0.60345 -0.58730 -0.58051 -0.56559 -0.55415 -0.54693 -0.52741 -0.52345 -0.50702 -0.50464 -0.50154 -0.50043 -0.49565 -0.48972 -0.48371 -0.47906 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4.53907 4.60381 4.65339 4.77418 4.78610 4.82459 4.84387 4.85063 4.90029 4.91856 4.94549 5.01123 5.05053 5.14674 5.17583 5.28018 5.41808 5.46984 5.70504 5.77596 6.30703 6.32574 6.33926 6.35441 6.36918 6.38248 6.39329 6.42009 6.43148 6.46036 6.52504 6.59272 6.68077 6.75419 6.81891 9.79445 23.46877 23.56563 23.60110 23.69943 23.85282 23.85921 23.87386 23.88676 23.91329 23.93392 23.96062 23.96813 23.98640 24.03782 24.06391 24.08549 24.09859 24.16786 24.18738 25.85710 26.20704 26.67084 35.48629 35.56713 35.64301 35.73048 49.93686 50.03372 66.74120 66.74357 66.77996 66.78346 66.82687 215.79099 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 Cl F F F F F O O N N N N 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 0.473880 -0.032899 0.007531 -0.081051 -0.080546 -0.124702 -0.075025 -0.486260 0.447140 -0.066187 -0.030669 -0.494337 -0.744410 0.157423 -0.041196 -0.684277 -0.344851 0.026931 0.060994 -0.632981 0.309825 -0.355004 -0.215786 0.436108 -0.061714 -0.174008 0.576585 -0.384753 -0.404362 -0.053082 0.066127 0.185490 0.240971 0.212561 0.181229 0.236673 0.259107 0.186579 0.179127 0.161828 0.165770 0.163605 0.162894 0.314133 0.355587 -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 29 30 31 Cl F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C 0.473880 -0.032899 0.007531 -0.081051 -0.080546 -0.124702 -0.075025 -0.486260 0.447140 -0.066187 -0.030669 0.175384 -0.744410 0.157423 0.144295 -0.230744 -0.344851 0.208160 0.060994 -0.137201 0.309825 -0.168425 -0.215786 0.436108 0.117413 -0.012180 0.576585 -0.218983 -0.240757 0.109811 0.066127 0.00000 1.91065507e+00 -2.64869318e-01 2.54040067e+00 4.06400704e+02 1.25022687e+01 4.23030451e+02 5.45168825e+01 6.20786806e+00 2.82955931e+02 -2.4675 -0.0014 -0.0011 -0.0006 5.5813 9.8586 15.8775 25.4911 33.5194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6620 25.3629 33.4325 41.7658 43.3189 46.8270 55.0522 62.4099 70.1176 83.0101 91.8101 109.7504 122.2899 138.3447 179.0446 189.9259 202.2887 219.2486 226.7988 239.7036 245.3123 261.9624 291.2285 311.0701 315.5658 337.5141 359.8116 361.5773 369.2125 373.9752 399.3671 410.9353 434.6039 452.0194 456.7214 481.8421 500.2914 509.7632 527.5638 534.0751 565.6354 582.1908 586.7192 611.8672 618.2293 629.6079 642.8637 678.0225 682.1777 684.9307 705.4176 715.7880 727.0353 741.0926 743.1779 770.0272 792.9068 815.6214 836.8183 857.9907 888.3472 924.0465 940.0790 946.9537 971.8313 982.9781 995.8849 1013.9702 1016.3252 1025.4463 1035.2377 1037.0144 1054.7996 1055.2439 1091.0662 1097.1927 1105.8224 1112.3637 1126.4058 1129.6045 1137.4094 1153.6582 1157.6510 1182.8720 1195.6450 1204.9904 1209.4291 1225.7221 1275.9753 1287.5092 1304.0758 1307.0077 1317.0206 1325.4904 1326.3154 1355.3755 1367.1570 1387.8994 1407.4662 1418.5028 1445.3684 1460.3809 1473.3687 1478.7372 1491.9680 1505.8544 1512.1388 1514.8121 1555.7876 1600.8336 1616.0290 1618.1969 1640.8272 1642.9865 1682.8034 3028.0667 3031.6021 3077.2353 3084.3708 3169.6500 3178.0081 3187.4354 3194.9326 3198.5449 3199.6972 3209.3914 3212.0120 3558.5298 3685.0340 10.3751 8.2697 15.6290 5.2922 6.9296 6.5848 5.9503 10.1502 5.8532 7.4069 7.3865 8.3711 7.2201 8.9498 6.5493 5.9884 5.8587 6.2564 10.7815 9.5245 7.5093 4.9304 8.0155 5.9278 4.2590 7.1721 1.6527 2.8306 6.1883 5.6025 5.7502 2.8578 6.9143 4.1589 4.8237 7.9923 4.9308 6.0564 6.3343 5.6406 4.0842 14.1059 1.3593 8.7717 6.2893 6.1263 4.9762 5.9886 4.6972 4.5843 1.8224 4.7633 4.2701 4.3346 4.6848 8.6198 2.6793 9.9086 1.4295 1.2516 6.2994 1.4098 2.5364 1.4153 1.4507 3.0472 1.3817 5.1997 1.3628 6.7544 6.3775 3.7856 4.6023 2.2475 4.8922 1.8062 1.6436 4.1825 2.8374 8.1795 4.7199 10.4632 1.7552 1.1015 7.0686 1.1354 2.1981 4.1571 1.6707 3.0004 2.1046 4.4219 5.8245 2.2129 1.5882 1.5887 2.3993 4.8094 1.5404 5.3162 2.7778 1.4643 2.3363 1.1770 3.0980 1.5208 2.3870 2.1892 5.1611 1.3886 5.6397 6.5715 5.9541 5.8283 8.0256 1.0569 1.0614 1.1081 1.1026 1.0868 1.0893 1.0928 1.0945 1.0979 1.0901 1.0916 1.0967 1.0453 1.1074 0.0015 0.0031 0.0103 0.0054 0.0077 0.0085 0.0106 0.0233 0.0170 0.0301 0.0367 0.0594 0.0636 0.1009 0.1237 0.1273 0.1413 0.1772 0.3267 0.3224 0.2662 0.1993 0.4005 0.3380 0.2499 0.4814 0.1261 0.2180 0.4970 0.4617 0.5404 0.2843 0.7695 0.5007 0.5928 1.0933 0.7271 0.9273 1.0387 0.9479 0.7699 2.8170 0.2757 1.9349 1.4163 1.4308 1.2117 1.6221 1.2879 1.2671 0.5343 1.4379 1.3298 1.4026 1.5245 3.0113 0.9925 3.8836 0.5898 0.5429 2.9290 0.7092 1.3207 0.7478 0.8073 1.7348 0.8074 3.1498 0.8294 4.1847 4.0270 2.3986 3.0169 1.4746 3.4313 1.2811 1.1841 3.0492 2.1211 6.1494 3.5977 8.2048 1.3859 0.9080 5.9537 0.9713 1.8944 3.6798 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Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H14ClF5N4O2)] 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 0 446.67391599999974 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oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/octanol #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 flupoxam CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 19 19 19 19 19 16 16 14 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 1 1 1 0 0 2 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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 805 A 774 A 774 1245 805 117 117 3366.9610917091 45 45 45 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 -0.0544298093 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.314357 0.000000 7.061688 2.203386 0.000000 7.111636 2.825004 3.523596 0.000000 7.132908 3.524224 2.711132 2.177645 0.000000 8.584151 2.640602 2.785884 2.175919 2.169726 0.000000 4.490463 3.560578 2.816009 3.364618 2.833142 4.245678 0.000000 9.323354 10.172171 8.479958 11.600460 10.219281 11.159342 8.676034 0.000000 5.942073 6.493916 5.197958 7.991911 7.083101 7.951357 5.023679 4.134585 0.000000 6.735458 7.728603 6.244473 9.127287 8.012802 8.988612 6.089509 2.838694 1.354440 0.000000 8.068672 6.951204 5.575240 8.879880 7.869619 8.317125 6.404831 3.623712 2.188257 2.255718 0.000000 10.309507 9.551783 7.955151 11.363752 10.063535 10.578950 8.863643 2.275629 4.456150 3.613748 2.805012 0.000000 4.511982 6.208036 5.108381 7.366382 6.623652 7.702602 4.191200 5.231565 1.430220 2.414133 3.586966 5.845678 0.000000 2.743614 5.333645 4.590596 5.691389 5.241256 6.603843 2.456357 7.438020 3.715878 4.704653 5.680815 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0.1617414 0.0937968 0.0718531 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= 774 RedAO= T EigKep= 1.12D-06 NBF= 774 NBsUse= 770 1.00D-06 EigRej= 9.78D-07 NBFU= 770 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= 788 788 788 788 788 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2061.88981543844 -2061.88981544 1 2.054996560354e+03 -1.158457752750e+04 4.100782955310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323309861 LenY= 11322661031 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. PT589.100S Fri May 5 14:15:18 2023 -101.56656 -24.74088 -24.73934 -24.73853 -24.72420 -24.72231 -19.15715 -19.10600 -14.42497 -14.36217 -14.34252 -14.32743 -10.45786 -10.38528 -10.29731 -10.26876 -10.25324 -10.25083 -10.24553 -10.24132 -10.24033 -10.21265 -10.20617 -10.20002 -10.19872 -10.19838 -10.18946 -10.18748 -10.18444 -10.18383 -10.18263 -9.48120 -7.24564 -7.23616 -7.23571 -1.35072 -1.29439 -1.26204 -1.25892 -1.23628 -1.10713 -1.07046 -1.05358 -0.94271 -0.91894 -0.90885 -0.88918 -0.86401 -0.84300 -0.82660 -0.79327 -0.77337 -0.76064 -0.75707 -0.74982 -0.70282 -0.68972 -0.67612 -0.66549 -0.63826 -0.63182 -0.63080 -0.62609 -0.61889 -0.61490 -0.60345 -0.58730 -0.58051 -0.56559 -0.55415 -0.54693 -0.52741 -0.52345 -0.50702 -0.50464 -0.50154 -0.50043 -0.49565 -0.48972 -0.48371 -0.47906 -0.47492 -0.47368 -0.47078 -0.46191 -0.45771 -0.45622 -0.45159 -0.44319 -0.44189 -0.43777 -0.43408 -0.43344 -0.43122 -0.42839 -0.42573 -0.40904 -0.39828 -0.39298 -0.38624 -0.37605 -0.37077 -0.36156 -0.35900 -0.35018 -0.34783 -0.33130 -0.32221 -0.31165 -0.30154 -0.29592 -0.28877 -0.28422 -0.27867 -0.26758 -0.26506 -0.24933 -0.06155 -0.04639 -0.03835 -0.03370 -0.02246 -0.00259 0.00082 0.01036 0.01100 0.01433 0.02035 0.02357 0.02563 0.03245 0.03737 0.03871 0.04017 0.04294 0.04845 0.05066 0.05542 0.05770 0.06187 0.06264 0.06857 0.07037 0.07640 0.07800 0.07921 0.08250 0.08548 0.09058 0.09240 0.09455 0.09544 0.09844 0.10252 0.10716 0.10938 0.11164 0.11333 0.11527 0.11885 0.12162 0.12386 0.12897 0.13159 0.13240 0.14007 0.14140 0.14479 0.14609 0.14773 0.14984 0.15547 0.15577 0.15889 0.16428 0.16678 0.16770 0.16821 0.17294 0.17517 0.17603 0.17835 0.18205 0.18266 0.18684 0.18725 0.19050 0.19373 0.19451 0.19596 0.19993 0.20300 0.20420 0.20636 0.20741 0.21088 0.21268 0.21591 0.21642 0.21697 0.21960 0.22501 0.22777 0.22867 0.23145 0.23521 0.23610 0.23691 0.23777 0.24142 0.24372 0.24655 0.24819 0.25109 0.25372 0.25883 0.26040 0.26105 0.26215 0.26344 0.26475 0.26685 0.27133 0.27389 0.27701 0.27853 0.28380 0.28420 0.29025 0.29257 0.29492 0.29696 0.30032 0.30321 0.30366 0.30465 0.30750 0.31201 0.31547 0.31798 0.32137 0.32277 0.32700 0.32927 0.33005 0.33165 0.33431 0.33609 0.34314 0.34596 0.34663 0.34906 0.35224 0.35295 0.35713 0.36138 0.36792 0.36862 0.37200 0.38264 0.38525 0.38652 0.38913 0.39197 0.39474 0.40234 0.40532 0.40561 0.41520 0.41824 0.42320 0.42334 0.43274 0.44007 0.44484 0.44851 0.45018 0.45754 0.46042 0.46615 0.46893 0.47326 0.47569 0.47967 0.48467 0.48959 0.49402 0.49927 0.50496 0.51040 0.51371 0.52336 0.53185 0.53658 0.54579 0.54891 0.55427 0.55749 0.55955 0.56280 0.57061 0.58032 0.58218 0.59407 0.59612 0.59929 0.60415 0.60847 0.61393 0.61832 0.62478 0.62829 0.63198 0.63661 0.64137 0.65019 0.65455 0.66499 0.66989 0.67659 0.67903 0.68073 0.68472 0.69183 0.69589 0.70020 0.70347 0.70539 0.70904 0.70937 0.71262 0.71967 0.72077 0.72397 0.72805 0.73464 0.74085 0.74363 0.74832 0.75527 0.75921 0.76409 0.77191 0.77428 0.77583 0.77891 0.78564 0.79870 0.80059 0.80332 0.81203 0.81520 0.82347 0.83846 0.83890 0.84266 0.84752 0.85230 0.85653 0.86405 0.87160 0.87758 0.88032 0.88212 0.88507 0.88766 0.89302 0.90434 0.90933 0.91662 0.92585 0.92955 0.93107 0.94190 0.94783 0.95023 0.95394 0.95541 0.96360 0.96595 0.97523 0.97978 0.98876 1.00334 1.00817 1.00928 1.01795 1.02458 1.02922 1.03934 1.04858 1.05446 1.06117 1.06680 1.07616 1.07712 1.08380 1.09479 1.10159 1.11037 1.12401 1.13003 1.13026 1.13494 1.14016 1.14540 1.15104 1.16159 1.17430 1.18463 1.18669 1.18922 1.20619 1.20905 1.22036 1.23204 1.24114 1.25051 1.26510 1.27006 1.27328 1.27825 1.29258 1.29636 1.30760 1.31404 1.31791 1.33981 1.35142 1.35603 1.37067 1.37405 1.38832 1.38990 1.40126 1.40695 1.42131 1.43956 1.44725 1.45113 1.45715 1.46130 1.46898 1.47023 1.48470 1.48923 1.49142 1.49884 1.50680 1.51262 1.51606 1.52323 1.52936 1.54068 1.54404 1.55047 1.55581 1.56062 1.56348 1.56792 1.57773 1.58243 1.58558 1.59368 1.60216 1.60556 1.61324 1.61690 1.62286 1.63602 1.63818 1.65271 1.65398 1.66071 1.66920 1.67506 1.67847 1.68949 1.69531 1.69785 1.70642 1.70676 1.71033 1.71489 1.72642 1.73664 1.74102 1.74195 1.75105 1.75542 1.77188 1.78206 1.79023 1.79286 1.80217 1.81135 1.82301 1.83046 1.84279 1.85294 1.86132 1.86233 1.86967 1.87853 1.88578 1.89950 1.90494 1.90677 1.92563 1.93089 1.93368 1.94145 1.94294 1.95073 1.95905 1.96852 1.97776 1.97952 1.98173 1.98409 1.99933 2.00374 2.00855 2.01298 2.03545 2.04369 2.05655 2.05801 2.07283 2.09146 2.09978 2.10505 2.11540 2.12170 2.13650 2.14798 2.15789 2.17131 2.18305 2.19648 2.20542 2.21058 2.22123 2.23533 2.25081 2.27420 2.28154 2.29162 2.29687 2.30819 2.31222 2.32452 2.33978 2.35137 2.36234 2.38710 2.38806 2.40753 2.43039 2.43587 2.44327 2.45148 2.46746 2.46999 2.47715 2.49479 2.51193 2.52626 2.53412 2.55123 2.57236 2.58861 2.59313 2.61931 2.62650 2.63706 2.64543 2.66216 2.67300 2.68211 2.68954 2.70957 2.71930 2.73167 2.74776 2.75633 2.76624 2.77433 2.77725 2.78401 2.79282 2.80164 2.81610 2.81957 2.82725 2.83288 2.83759 2.84610 2.85239 2.85703 2.86102 2.86955 2.87404 2.88089 2.88433 2.89067 2.89750 2.90248 2.90775 2.92147 2.92369 2.93092 2.94032 2.94193 2.95161 2.96004 2.96587 2.97017 2.97749 2.99651 3.01450 3.01597 3.02561 3.02872 3.04960 3.06977 3.09329 3.09886 3.11447 3.12019 3.15233 3.16382 3.18068 3.20085 3.20208 3.21531 3.22791 3.24604 3.29935 3.33241 3.34076 3.36649 3.37829 3.39089 3.40776 3.41766 3.43261 3.45203 3.51746 3.53385 3.55861 3.57375 3.59627 3.62110 3.64777 3.65923 3.66494 3.67687 3.68957 3.72226 3.72665 3.73439 3.73879 3.74796 3.75607 3.76086 3.76669 3.77815 3.78644 3.81649 3.81739 3.83395 3.83656 3.83787 3.86089 3.87950 3.89059 3.89766 3.92091 3.93704 3.98033 3.99848 4.01848 4.02957 4.03377 4.05005 4.05719 4.07204 4.08705 4.11040 4.12639 4.13249 4.16234 4.18183 4.18630 4.18859 4.19314 4.19802 4.31923 4.34306 4.53907 4.60381 4.65339 4.77418 4.78610 4.82459 4.84387 4.85063 4.90029 4.91856 4.94549 5.01123 5.05053 5.14674 5.17583 5.28018 5.41808 5.46984 5.70504 5.77596 6.30703 6.32574 6.33926 6.35441 6.36918 6.38248 6.39329 6.42009 6.43148 6.46036 6.52504 6.59272 6.68077 6.75419 6.81891 9.79445 23.46877 23.56563 23.60110 23.69943 23.85282 23.85921 23.87386 23.88676 23.91329 23.93392 23.96062 23.96813 23.98640 24.03782 24.06391 24.08549 24.09859 24.16786 24.18738 25.85710 26.20704 26.67084 35.48629 35.56713 35.64301 35.73048 49.93686 50.03372 66.74120 66.74357 66.77996 66.78346 66.82687 215.79099 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 Cl F F F F F O O N N N N 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 0.473880 -0.032899 0.007531 -0.081051 -0.080546 -0.124702 -0.075025 -0.486260 0.447140 -0.066187 -0.030669 -0.494337 -0.744410 0.157423 -0.041196 -0.684277 -0.344851 0.026931 0.060994 -0.632981 0.309825 -0.355004 -0.215786 0.436108 -0.061714 -0.174008 0.576585 -0.384753 -0.404361 -0.053082 0.066127 0.185490 0.240971 0.212561 0.181229 0.236673 0.259107 0.186579 0.179127 0.161828 0.165770 0.163605 0.162894 0.314133 0.355587 -0.00000 4.8564 -0.6732 6.4571 8.1075 -220.1271 -168.5964 -187.9908 23.1428 -10.0365 7.0601 -27.8890 23.6417 4.2473 23.1428 -10.0365 7.0601 273.6553 -87.0598 -6.3435 -49.3583 -112.0977 110.9828 85.0650 -13.2574 -16.6343 -64.2004 -11819.7334 -5710.8063 -1963.7683 959.0907 -596.4647 21.4258 108.1807 -107.0222 61.7721 -2255.7849 -2343.1642 -1297.5013 277.0976 58.9068 -27.4557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-05T00:00:00.000 0 Wavefunction flupoxam CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.8898154 RMSD=5.259e-09 Dipole=2.1676489,0.3137491,-2.3188909 Quadrupole=-21.2916147,16.8019792,4.4896355,-18.5016209,4.6282972,3.4753899 PG=C01 [X(C19H14Cl1F5N4O2)] 0 1.1301733895 -4.96146563 -0.3254274617 0 3.4034336204 1.9883987328 -0.5028949379 0 1.8434361221 1.9277605833 1.051981251 0 5.1303242949 0.6853794879 1.3138706923 0 3.6066455549 0.9254233197 2.8510497458 0 4.4100674415 2.6697364346 1.8412996964 0 2.1470323471 -0.8671924499 1.2131390923 0 -6.4605748583 0.2199125305 1.2426271302 0 -2.6406221291 -0.3702480242 -0.2251813169 0 -3.86734385 -0.4944162244 0.3353930395 0 -3.5368689703 1.6202939672 -0.376683068 0 -6.0840222412 2.3521075795 0.5423123357 0 -1.7383689998 -1.4799286794 -0.2340535745 0 0.4438308193 -2.3773588024 0.2899961843 0 -0.4737523131 -1.3282117021 0.3225876864 0 1.823338289 -2.2188777366 0.8994337738 0 -2.4524997191 0.9120743318 -0.663528904 0 -2.1403875114 -2.6830397669 -0.8036993724 0 0.0264555071 -3.5823638207 -0.2845126506 0 2.6029639652 -0.1189949572 0.1034855194 0 -1.2664273146 1.4212731394 -1.3651031686 0 -1.2476118956 -3.7483834173 -0.8189989272 0 2.946394686 1.2810211678 0.5740525487 0 -4.3659174978 0.7246601091 0.2234185979 0 -0.5975559129 0.6533965919 -2.3286210874 0 -0.8235487852 2.7216501388 -1.0884997091 0 4.0417341763 1.3878956508 1.6733142405 0 0.5046528563 1.1800573849 -2.9962776484 0 0.2811329018 3.2404050489 -1.7572529446 0 0.9486801157 2.4712896846 -2.7101354614 0 -5.7333133071 1.0654700579 0.7191836304 0 -0.1942855015 -0.3892429354 0.7816426257 0 1.8708329372 -2.7638508542 1.8457581475 0 2.5857004427 -2.6417422973 0.23625888 0 -3.1301182459 -2.7846630445 -1.2304224857 0 3.4996743952 -0.5630663668 -0.3429372747 0 1.8390932063 -0.0042480526 -0.6742875289 0 -1.5368131405 -4.6974799516 -1.2518730367 0 -0.9437501524 -0.3445721099 -2.5677381847 0 -1.3393975915 3.3147074765 -0.3428824964 0 1.0140188744 0.5819735344 -3.7435372456 0 0.6266607713 4.2417227111 -1.5266221829 0 1.8127719949 2.8751272914 -3.2255803019 0 -5.455109693 3.0130228403 0.1085657601 0 -6.9920016422 2.6640673281 0.8575900279 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H14ClF5N4O2)] 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 0 446.67391599999974 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oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/octanol #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 flupoxam CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 19 19 19 19 19 16 16 14 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 1 1 1 0 0 2 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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 805 A 774 A 774 1245 805 117 117 3366.9610917091 45 45 45 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 -0.0544298093 PCM SMD-Coulomb. 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;5;6;9;10;11;12;7;8;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.035,5.0099,.4442;3.4207,-1.89,.8905;2.0369,-1.8644,-.8239;5.3061,-.553,-.7338;3.9627,-.8271,-2.4256;4.6887,-2.5528,-1.3289;2.2975,.9362,-.9612;-6.2319,-.3331,-1.9157;-2.606,.3397,-.0463;-3.7673,.4372,-.7364;-3.4715,-1.6692,.0146;-5.8887,-2.4559,-1.1713;-1.7334,1.4683,.056;.4734,2.4111,-.2326;-.4132,1.3427,-.3603;1.9136,2.2811,-.689;-2.4395,-.9378,.4143;-2.2197,2.6633,.5747;-.0287,3.6077,.2893;2.6465,.1992,.1938;-1.3258,-1.4209,1.2416;-1.3563,3.7473,.6825;3.068,-1.1938,-.232;-4.2495,-.7921,-.6746;-.7811,-.6378,2.269;-.8285,-2.7119,1.019;4.2776,-1.2788,-1.2062;.2534,-1.1402,3.0536;.2081,-3.2063,1.8049;.7526,-2.4221,2.8216;-5.5479,-1.1624,-1.3139;-.0662,.4093,-.7832;2.0516,2.8258,-1.6266;2.5909,2.7208,.0511;-3.2516,2.7445,.8918;3.4803,.6627,.7329;1.8057,.0693,.885;-1.7103,4.6906,1.0783;-1.1719,.3529,2.4658;-1.2483,-3.3167,.2242;.6665,-.5305,3.8493;.5974,-4.2004,1.6165;1.5643,-2.8069,3.4287;-5.2966,-3.1028,-.6699;-6.7506,-2.7875,-1.5817; 0.1617414 0.0937968 0.0718531 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= 774 RedAO= T EigKep= 1.12D-06 NBF= 774 NBsUse= 770 1.00D-06 EigRej= 9.78D-07 NBFU= 770 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= 788 788 788 788 788 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2061.88981543845 -2061.88981544 1 2.054996560354e+03 -1.158457752750e+04 4.100782955310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323309861 LenY= 11322661031 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4959 275.77 0.2333 0.000 117 118 0.69728 -2061.72459378 2 Singlet-A 4.7828 259.23 0.0212 0.000 115 118 0.46363 117 119 -0.29101 117 120 0.35342 3 Singlet-A 4.8762 254.27 0.0171 0.000 113 118 0.30736 113 119 -0.30517 113 121 -0.13325 116 118 0.46276 117 122 0.11722 4 Singlet-A 4.9219 251.90 0.0090 0.000 113 118 -0.29529 113 119 0.30518 113 121 0.12548 114 118 0.16562 116 118 0.29761 116 120 0.11678 117 119 0.28213 117 120 0.24542 5 Singlet-A 4.9304 251.47 0.1441 0.000 114 118 -0.21447 115 118 0.27800 115 119 0.10872 116 118 -0.11378 117 119 0.51840 117 122 -0.18151 6 Singlet-A 5.0758 244.26 0.2248 0.000 113 118 -0.12924 113 119 0.11327 114 118 -0.25558 115 118 0.18854 116 118 0.33295 116 120 -0.12985 117 119 -0.19942 117 120 -0.25114 117 121 -0.27292 117 122 -0.13790 7 Singlet-A 5.2041 238.24 0.0719 0.000 114 118 -0.25752 115 118 -0.35668 115 119 0.23302 116 120 -0.18153 117 120 0.40749 117 122 -0.11457 8 Singlet-A 5.3235 232.90 0.0812 0.000 110 118 0.10686 114 118 0.12134 115 119 0.24564 115 121 -0.11591 116 118 0.19715 116 119 -0.11930 116 120 -0.12809 117 120 -0.13315 117 121 0.50478 117 122 -0.14916 9 Singlet-A 5.3604 231.30 0.0646 0.000 114 118 -0.20917 115 118 0.10438 115 119 -0.13541 116 119 0.51468 116 120 -0.11081 117 120 0.13755 117 121 0.27373 117 122 0.15699 10 Singlet-A 5.4105 229.16 0.0587 0.000 110 118 -0.13657 113 118 0.18313 114 118 0.36327 115 119 0.32625 115 121 -0.13235 116 119 0.34615 117 121 -0.15443 PT29741.400S Fri May 5 15:17:23 2023 -101.56656 -24.74088 -24.73934 -24.73853 -24.72420 -24.72231 -19.15715 -19.10600 -14.42497 -14.36217 -14.34252 -14.32743 -10.45786 -10.38528 -10.29731 -10.26876 -10.25324 -10.25083 -10.24553 -10.24132 -10.24033 -10.21265 -10.20617 -10.20002 -10.19872 -10.19838 -10.18946 -10.18748 -10.18444 -10.18383 -10.18263 -9.48120 -7.24564 -7.23616 -7.23571 -1.35072 -1.29439 -1.26204 -1.25892 -1.23628 -1.10713 -1.07046 -1.05358 -0.94271 -0.91894 -0.90885 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0.12386 0.12897 0.13159 0.13240 0.14007 0.14140 0.14479 0.14609 0.14773 0.14984 0.15547 0.15577 0.15889 0.16428 0.16678 0.16770 0.16821 0.17294 0.17517 0.17603 0.17835 0.18205 0.18266 0.18684 0.18725 0.19050 0.19373 0.19451 0.19596 0.19993 0.20300 0.20420 0.20636 0.20741 0.21088 0.21268 0.21591 0.21642 0.21697 0.21960 0.22501 0.22777 0.22867 0.23145 0.23521 0.23610 0.23691 0.23777 0.24142 0.24372 0.24655 0.24819 0.25109 0.25372 0.25883 0.26040 0.26105 0.26215 0.26344 0.26475 0.26685 0.27133 0.27389 0.27701 0.27853 0.28380 0.28420 0.29025 0.29257 0.29492 0.29696 0.30032 0.30321 0.30366 0.30465 0.30750 0.31201 0.31547 0.31798 0.32137 0.32277 0.32700 0.32927 0.33005 0.33165 0.33431 0.33609 0.34314 0.34596 0.34663 0.34906 0.35224 0.35295 0.35713 0.36138 0.36792 0.36862 0.37200 0.38264 0.38525 0.38652 0.38913 0.39197 0.39474 0.40234 0.40532 0.40561 0.41520 0.41824 0.42320 0.42334 0.43274 0.44007 0.44484 0.44851 0.45018 0.45754 0.46042 0.46615 0.46893 0.47326 0.47569 0.47967 0.48467 0.48959 0.49402 0.49927 0.50496 0.51040 0.51371 0.52336 0.53185 0.53658 0.54579 0.54891 0.55427 0.55749 0.55955 0.56280 0.57061 0.58032 0.58218 0.59407 0.59612 0.59929 0.60415 0.60847 0.61393 0.61832 0.62478 0.62829 0.63198 0.63661 0.64137 0.65019 0.65455 0.66499 0.66989 0.67659 0.67903 0.68073 0.68472 0.69183 0.69589 0.70020 0.70347 0.70539 0.70904 0.70937 0.71262 0.71967 0.72077 0.72397 0.72805 0.73464 0.74085 0.74363 0.74832 0.75527 0.75921 0.76409 0.77191 0.77428 0.77583 0.77891 0.78564 0.79870 0.80059 0.80332 0.81203 0.81520 0.82347 0.83846 0.83890 0.84266 0.84752 0.85230 0.85653 0.86405 0.87160 0.87758 0.88032 0.88212 0.88507 0.88766 0.89302 0.90434 0.90933 0.91662 0.92585 0.92955 0.93107 0.94190 0.94783 0.95023 0.95394 0.95541 0.96360 0.96595 0.97523 0.97978 0.98876 1.00334 1.00817 1.00928 1.01795 1.02458 1.02922 1.03934 1.04858 1.05446 1.06117 1.06680 1.07616 1.07712 1.08380 1.09479 1.10159 1.11037 1.12401 1.13003 1.13026 1.13494 1.14016 1.14540 1.15104 1.16159 1.17430 1.18463 1.18669 1.18922 1.20619 1.20905 1.22036 1.23204 1.24114 1.25051 1.26510 1.27006 1.27328 1.27825 1.29258 1.29636 1.30760 1.31404 1.31791 1.33981 1.35142 1.35603 1.37067 1.37405 1.38832 1.38990 1.40126 1.40695 1.42131 1.43956 1.44725 1.45113 1.45715 1.46130 1.46898 1.47023 1.48470 1.48923 1.49142 1.49884 1.50680 1.51262 1.51606 1.52323 1.52936 1.54068 1.54404 1.55047 1.55581 1.56062 1.56348 1.56792 1.57773 1.58243 1.58558 1.59368 1.60216 1.60556 1.61324 1.61690 1.62286 1.63602 1.63818 1.65271 1.65398 1.66071 1.66920 1.67506 1.67847 1.68949 1.69531 1.69785 1.70642 1.70676 1.71033 1.71489 1.72642 1.73664 1.74102 1.74195 1.75105 1.75542 1.77188 1.78206 1.79023 1.79286 1.80217 1.81135 1.82301 1.83046 1.84279 1.85294 1.86132 1.86233 1.86967 1.87853 1.88578 1.89950 1.90494 1.90677 1.92563 1.93089 1.93368 1.94145 1.94294 1.95073 1.95905 1.96852 1.97776 1.97952 1.98173 1.98409 1.99933 2.00374 2.00855 2.01298 2.03545 2.04369 2.05655 2.05801 2.07283 2.09146 2.09978 2.10505 2.11540 2.12170 2.13650 2.14798 2.15789 2.17131 2.18305 2.19648 2.20542 2.21058 2.22123 2.23533 2.25081 2.27420 2.28154 2.29162 2.29687 2.30819 2.31222 2.32452 2.33978 2.35137 2.36234 2.38710 2.38806 2.40753 2.43039 2.43587 2.44327 2.45148 2.46746 2.46999 2.47715 2.49479 2.51193 2.52626 2.53412 2.55123 2.57236 2.58861 2.59313 2.61931 2.62650 2.63706 2.64543 2.66216 2.67300 2.68211 2.68954 2.70957 2.71930 2.73167 2.74776 2.75633 2.76624 2.77433 2.77725 2.78401 2.79282 2.80164 2.81610 2.81957 2.82725 2.83288 2.83759 2.84610 2.85239 2.85703 2.86102 2.86955 2.87404 2.88089 2.88433 2.89067 2.89750 2.90248 2.90775 2.92147 2.92369 2.93092 2.94032 2.94193 2.95161 2.96004 2.96587 2.97017 2.97749 2.99651 3.01450 3.01597 3.02561 3.02872 3.04960 3.06977 3.09329 3.09886 3.11447 3.12019 3.15233 3.16382 3.18068 3.20085 3.20208 3.21531 3.22791 3.24604 3.29935 3.33241 3.34076 3.36649 3.37829 3.39089 3.40776 3.41766 3.43261 3.45203 3.51746 3.53385 3.55861 3.57375 3.59627 3.62110 3.64777 3.65923 3.66494 3.67687 3.68957 3.72226 3.72665 3.73439 3.73879 3.74796 3.75607 3.76086 3.76669 3.77815 3.78644 3.81649 3.81739 3.83395 3.83656 3.83787 3.86089 3.87950 3.89059 3.89766 3.92091 3.93704 3.98033 3.99848 4.01848 4.02957 4.03377 4.05005 4.05719 4.07204 4.08705 4.11040 4.12639 4.13249 4.16234 4.18183 4.18630 4.18859 4.19314 4.19802 4.31923 4.34306 4.53907 4.60381 4.65339 4.77418 4.78610 4.82459 4.84387 4.85063 4.90029 4.91856 4.94549 5.01123 5.05053 5.14674 5.17583 5.28018 5.41808 5.46984 5.70504 5.77596 6.30703 6.32574 6.33926 6.35441 6.36918 6.38248 6.39329 6.42009 6.43148 6.46036 6.52504 6.59272 6.68077 6.75419 6.81891 9.79445 23.46877 23.56563 23.60110 23.69943 23.85282 23.85921 23.87386 23.88676 23.91329 23.93392 23.96062 23.96813 23.98640 24.03782 24.06391 24.08549 24.09859 24.16786 24.18738 25.85710 26.20704 26.67084 35.48629 35.56713 35.64301 35.73048 49.93686 50.03372 66.74120 66.74357 66.77996 66.78346 66.82687 215.79099 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 Cl F F F F F O O N N N N 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 0.473880 -0.032899 0.007531 -0.081051 -0.080546 -0.124702 -0.075025 -0.486260 0.447140 -0.066187 -0.030669 -0.494337 -0.744410 0.157423 -0.041196 -0.684277 -0.344851 0.026931 0.060994 -0.632981 0.309825 -0.355004 -0.215786 0.436108 -0.061714 -0.174008 0.576585 -0.384753 -0.404361 -0.053082 0.066127 0.185490 0.240971 0.212561 0.181229 0.236673 0.259107 0.186579 0.179127 0.161828 0.165770 0.163605 0.162894 0.314133 0.355587 -0.00000 4.8564 -0.6732 6.4571 8.1075 -220.1271 -168.5964 -187.9908 23.1428 -10.0365 7.0601 -27.8890 23.6417 4.2473 23.1428 -10.0365 7.0601 273.6553 -87.0598 -6.3435 -49.3583 -112.0977 110.9828 85.0650 -13.2574 -16.6343 -64.2004 -11819.7334 -5710.8063 -1963.7683 959.0907 -596.4647 21.4258 108.1807 -107.0222 61.7721 -2255.7849 -2343.1642 -1297.5013 277.0976 58.9068 -27.4557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-05T00:00:00.000 0 Electronic spectrum flupoxam CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.8898154 RMSD=5.611e-09 PG=C01 [X(C19H14Cl1F5N4O2)] 0 1.1301733895 -4.96146563 -0.3254274617 0 3.4034336204 1.9883987328 -0.5028949379 0 1.8434361221 1.9277605833 1.051981251 0 5.1303242949 0.6853794879 1.3138706923 0 3.6066455549 0.9254233197 2.8510497458 0 4.4100674415 2.6697364346 1.8412996964 0 2.1470323471 -0.8671924499 1.2131390923 0 -6.4605748583 0.2199125305 1.2426271302 0 -2.6406221291 -0.3702480242 -0.2251813169 0 -3.86734385 -0.4944162244 0.3353930395 0 -3.5368689703 1.6202939672 -0.376683068 0 -6.0840222412 2.3521075795 0.5423123357 0 -1.7383689998 -1.4799286794 -0.2340535745 0 0.4438308193 -2.3773588024 0.2899961843 0 -0.4737523131 -1.3282117021 0.3225876864 0 1.823338289 -2.2188777366 0.8994337738 0 -2.4524997191 0.9120743318 -0.663528904 0 -2.1403875114 -2.6830397669 -0.8036993724 0 0.0264555071 -3.5823638207 -0.2845126506 0 2.6029639652 -0.1189949572 0.1034855194 0 -1.2664273146 1.4212731394 -1.3651031686 0 -1.2476118956 -3.7483834173 -0.8189989272 0 2.946394686 1.2810211678 0.5740525487 0 -4.3659174978 0.7246601091 0.2234185979 0 -0.5975559129 0.6533965919 -2.3286210874 0 -0.8235487852 2.7216501388 -1.0884997091 0 4.0417341763 1.3878956508 1.6733142405 0 0.5046528563 1.1800573849 -2.9962776484 0 0.2811329018 3.2404050489 -1.7572529446 0 0.9486801157 2.4712896846 -2.7101354614 0 -5.7333133071 1.0654700579 0.7191836304 0 -0.1942855015 -0.3892429354 0.7816426257 0 1.8708329372 -2.7638508542 1.8457581475 0 2.5857004427 -2.6417422973 0.23625888 0 -3.1301182459 -2.7846630445 -1.2304224857 0 3.4996743952 -0.5630663668 -0.3429372747 0 1.8390932063 -0.0042480526 -0.6742875289 0 -1.5368131405 -4.6974799516 -1.2518730367 0 -0.9437501524 -0.3445721099 -2.5677381847 0 -1.3393975915 3.3147074765 -0.3428824964 0 1.0140188744 0.5819735344 -3.7435372456 0 0.6266607713 4.2417227111 -1.5266221829 0 1.8127719949 2.8751272914 -3.2255803019 0 -5.455109693 3.0130228403 0.1085657601 0 -6.9920016422 2.6640673281 0.8575900279 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H14ClF5N4O2)] 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 0 446.67391599999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;5;6;9;10;11;12;7;8;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1302,-4.9615,-.3254;3.4034,1.9884,-.5029;1.8434,1.9278,1.052;5.1303,.6854,1.3139;3.6066,.9254,2.851;4.4101,2.6697,1.8413;2.147,-.8672,1.2131;-6.4606,.2199,1.2426;-2.6406,-.3702,-.2252;-3.8673,-.4944,.3354;-3.5369,1.6203,-.3767;-6.084,2.3521,.5423;-1.7384,-1.4799,-.2341;.4438,-2.3774,.29;-.4738,-1.3282,.3226;1.8233,-2.2189,.8994;-2.4525,.9121,-.6635;-2.1404,-2.683,-.8037;.0265,-3.5824,-.2845;2.603,-.119,.1035;-1.2664,1.4213,-1.3651;-1.2476,-3.7484,-.819;2.9464,1.281,.5741;-4.3659,.7247,.2234;-.5976,.6534,-2.3286;-.8235,2.7216,-1.0885;4.0417,1.3879,1.6733;.5047,1.1801,-2.9963;.2811,3.2404,-1.7573;.9487,2.4713,-2.7101;-5.7333,1.0655,.7192;-.1943,-.3892,.7816;1.8708,-2.7639,1.8458;2.5857,-2.6417,.2363;-3.1301,-2.7847,-1.2304;3.4997,-.5631,-.3429;1.8391,-.0042,-.6743;-1.5368,-4.6975,-1.2519;-.9437,-.3446,-2.5677;-1.3394,3.3147,-.3429;1.014,.582,-3.7435;.6267,4.2417,-1.5266;1.8128,2.8751,-3.2256;-5.4551,3.013,.1086;-6.992,2.6641,.8576; oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/octanol #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 flupoxam CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 19 19 19 19 19 16 16 14 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1 1 1 1 1 0 0 2 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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 1529 A 1343 A 1343 1969 1529 117 117 3366.9610917091 45 45 45 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 -0.0544298093 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.314357 0.000000 7.061688 2.203386 0.000000 7.111636 2.825004 3.523596 0.000000 7.132908 3.524224 2.711132 2.177645 0.000000 8.584151 2.640602 2.785884 2.175919 2.169726 0.000000 4.490463 3.560578 2.816009 3.364618 2.833142 4.245678 0.000000 9.323354 10.172171 8.479958 11.600460 10.219281 11.159342 8.676034 0.000000 5.942073 6.493916 5.197958 7.991911 7.083101 7.951357 5.023679 4.134585 0.000000 6.735458 7.728603 6.244473 9.127287 8.012802 8.988612 6.089509 2.838694 1.354440 0.000000 8.068672 6.951204 5.575240 8.879880 7.869619 8.317125 6.404831 3.623712 2.188257 2.255718 0.000000 10.309507 9.551783 7.955151 11.363752 10.063535 10.578950 8.863643 2.275629 4.456150 3.613748 2.805012 0.000000 4.511982 6.208036 5.108381 7.366382 6.623652 7.702602 4.191200 5.231565 1.430220 2.414133 3.586966 5.845678 0.000000 2.743614 5.333645 4.590596 5.691389 5.241256 6.603843 2.456357 7.438020 3.715878 4.704653 5.680815 8.065010 2.417024 0.000000 4.024057 5.168549 4.062356 6.036793 5.302984 6.491669 2.806089 6.251816 2.431681 3.494545 4.308753 6.713282 1.390008 1.394177 0.000000 3.082621 4.707908 4.149492 4.420704 4.107995 5.610421 1.424866 8.642262 4.960759 5.972920 6.715619 9.140448 3.810065 1.516434 2.530348 0.000000 6.888275 5.956193 4.735996 7.839689 7.004690 7.513879 5.276682 4.491902 1.368170 2.231108 1.326541 4.088484 2.533004 4.485344 3.147499 5.525261 0.000000 4.014541 7.255810 6.369763 8.288160 7.707567 8.863221 5.074141 5.592728 2.435965 3.011641 4.544357 6.535802 1.390536 2.822728 2.425233 4.339036 3.611358 0.000000 1.766859 6.518057 5.953915 6.842364 6.555125 7.926152 3.756589 7.672746 4.175465 5.008131 6.306618 8.558010 2.745430 1.398678 2.387463 2.547472 5.146732 2.402821 0.000000 5.079626 2.334429 2.380280 2.915407 3.106010 3.750019 1.413861 9.141129 5.259881 6.485338 6.399472 9.042270 4.562154 3.129992 3.313064 2.377153 5.216237 5.467787 4.334035 0.000000 6.896664 4.782534 3.971156 6.974014 6.462867 6.637942 4.851403 5.934871 2.529305 3.650523 2.484248 5.264400 3.149440 4.482627 3.322093 5.284456 1.469101 4.233718 5.279735 4.416035 0.000000 2.714598 7.392078 6.728578 8.055151 7.673170 8.959843 4.894329 6.868235 3.702012 4.334042 5.853122 7.903165 2.393510 2.443472 2.785554 3.837074 4.816201 1.390050 1.391577 5.371254 5.198455 0.000000 6.563259 1.367144 1.364993 2.381526 2.397310 2.382600 2.379545 9.490207 5.880495 7.045294 6.561380 9.093771 5.497535 4.441538 4.309146 3.690043 5.551197 6.594493 5.737220 1.516385 4.639813 6.695162 0.000000 7.927186 7.904896 6.378874 9.558726 8.396816 9.133388 6.777319 2.383515 2.092059 1.321840 1.360001 2.387920 3.460275 5.723690 4.401485 6.886821 2.117302 4.197663 6.172632 7.020787 3.551832 5.551449 7.341825 0.000000 6.206812 4.596023 4.360151 6.788032 6.676698 6.821302 4.731704 6.878715 3.105870 4.371036 3.658485 6.420996 3.199960 4.138493 3.312251 4.952881 2.506045 3.979639 4.744411 4.093294 1.401924 4.698638 4.623744 4.551762 0.000000 7.964269 4.329893 3.510659 6.735457 6.194603 5.998096 5.196315 6.593095 3.688754 4.651370 3.013598 5.519845 4.384089 5.431979 4.302895 5.946991 2.471568 5.570085 6.411669 4.607720 1.401296 6.489514 4.364856 4.272877 2.422116 0.000000 7.265435 2.346043 2.347344 1.344529 1.338000 1.344249 2.981120 10.575830 7.165838 8.239335 7.854408 10.234247 6.728452 5.388471 5.439790 4.304531 6.918260 7.805558 6.682741 2.608667 6.116345 7.782684 1.555496 8.557493 6.170736 5.751304 0.000000 6.726293 3.908107 4.328949 6.341839 6.624080 6.393243 4.960628 8.210030 4.469360 5.746151 4.836319 7.570070 4.442584 4.843398 4.273588 5.335565 3.776014 5.169831 5.501181 3.962194 2.419843 5.665731 4.326610 5.856303 1.392121 2.789309 5.861675 0.000000 8.369091 3.590222 3.472121 6.282883 6.136337 5.506664 5.401589 7.973285 4.890880 5.961369 4.371255 6.825853 5.355378 5.981385 5.076204 6.264196 3.753679 6.469948 6.984554 4.487629 2.420323 7.215299 4.046948 5.643324 2.791266 1.391639 5.416891 2.414576 0.000000 7.808049 3.336302 3.905065 6.071923 6.354625 5.721551 5.289007 8.694256 5.208879 6.423764 5.127314 7.749292 5.381760 5.724077 5.065267 5.982615 4.264713 6.304280 6.586415 4.166856 2.796131 6.861809 4.024114 6.316756 2.416844 2.415197 5.473149 1.395105 1.394684 0.000000 9.193618 9.264201 7.632918 10.886540 9.581195 10.330585 8.128901 1.232019 3.538057 2.462191 2.516569 1.345257 4.831904 7.084799 5.792235 8.241506 3.563588 5.411064 7.468916 8.442485 4.942056 6.757271 8.683597 1.493889 5.986228 5.487845 9.826794 7.261543 6.858327 7.641047 0.000000 4.887230 4.499644 3.097402 5.457980 4.523038 5.628525 2.428249 6.312682 2.645490 3.701562 4.068516 6.500868 2.146026 2.145114 1.081894 2.726214 2.980181 3.400313 3.373638 2.890940 3.005990 3.867218 3.563250 4.353723 3.305067 3.683892 4.679440 4.150169 4.454925 4.656343 5.727209 0.000000 3.176812 5.518053 4.758366 4.775393 4.199333 5.997633 2.018367 8.870117 5.511021 6.352811 7.307750 9.547341 4.358946 2.146184 3.142958 1.093061 6.204849 4.807915 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7.997353 0.000000 11.203482 10.505833 8.868196 12.291224 10.923740 11.444426 9.803987 2.530723 5.414237 4.473499 3.814556 1.010517 6.779753 9.001652 7.662382 10.077456 5.098074 7.408751 9.464726 10.018856 6.266347 8.770889 10.038174 3.325627 7.421838 6.468415 11.137205 8.558879 7.750358 8.707483 2.039354 7.452343 10.439761 10.966770 6.997328 11.042234 9.351727 9.402196 7.574043 5.815187 9.465825 8.137412 9.707773 1.744948 0.000000 C19H14ClF5N4O2 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 0 446.67391599999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;5;6;9;10;11;12;7;8;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.035,5.0099,.4442;3.4207,-1.89,.8905;2.0369,-1.8644,-.8239;5.3061,-.553,-.7338;3.9627,-.8271,-2.4256;4.6887,-2.5528,-1.3289;2.2975,.9362,-.9612;-6.2319,-.3331,-1.9157;-2.606,.3397,-.0463;-3.7673,.4372,-.7364;-3.4715,-1.6692,.0146;-5.8887,-2.4559,-1.1713;-1.7334,1.4683,.056;.4734,2.4111,-.2326;-.4132,1.3427,-.3603;1.9136,2.2811,-.689;-2.4395,-.9378,.4143;-2.2197,2.6633,.5747;-.0287,3.6077,.2893;2.6465,.1992,.1938;-1.3258,-1.4209,1.2416;-1.3563,3.7473,.6825;3.068,-1.1938,-.232;-4.2495,-.7921,-.6746;-.7811,-.6378,2.269;-.8285,-2.7119,1.019;4.2776,-1.2788,-1.2062;.2534,-1.1402,3.0536;.2081,-3.2063,1.8049;.7526,-2.4221,2.8216;-5.5479,-1.1624,-1.3139;-.0662,.4093,-.7832;2.0516,2.8258,-1.6266;2.5909,2.7208,.0511;-3.2516,2.7445,.8918;3.4803,.6627,.7329;1.8057,.0693,.885;-1.7103,4.6906,1.0783;-1.1719,.3529,2.4658;-1.2483,-3.3167,.2242;.6665,-.5305,3.8493;.5974,-4.2004,1.6165;1.5643,-2.8069,3.4287;-5.2966,-3.1028,-.6699;-6.7506,-2.7875,-1.5817; 0.1617414 0.0937968 0.0718531 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= 1343 RedAO= T EigKep= 1.05D-06 NBF= 1343 NBsUse= 1337 1.00D-06 EigRej= 7.70D-07 NBFU= 1337 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= 1465 1465 1465 1465 1465 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2061.89411523915 -2062.00120696084 -0.107091721684 -2062.00112621945 0.000080741384 -2062.00208323637 -0.000957016917 -2062.00215041073 -0.000067174366 -2062.00215357792 -0.000003167184 -2062.00215448484 -0.000000906925 -2062.00215455049 -0.000000065647 -2062.00215456051 -0.000000010016 -2062.00215456091 -0.000000000401 -2062.00215456054 0.000000000364 -2062.00215456157 -0.000000001029 -2062.00215456 12 2.054435246079e+03 -1.158486762921e+04 4.101522032174e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319919417 LenY= 11317580047 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.56219 2.56632 2.58107 2.59129 2.60638 2.62855 2.63872 2.64320 2.65051 2.66189 2.67387 2.68339 2.69039 2.70279 2.71083 2.72351 2.73124 2.74340 2.74470 2.75608 2.76642 2.76952 2.78618 2.78885 2.79207 2.79874 2.80435 2.82385 2.82528 2.83801 2.84005 2.85000 2.85535 2.86569 2.87057 2.87349 2.87746 2.88177 2.88756 2.89444 2.89719 2.90293 2.90900 2.92433 2.93090 2.93617 2.93964 2.94917 2.95485 2.96248 2.96391 2.96643 2.97565 2.98528 2.98885 2.99752 2.99922 3.01388 3.01857 3.02193 3.02665 3.03783 3.04462 3.05404 3.05487 3.06062 3.06573 3.08610 3.08761 3.09686 3.10403 3.10833 3.12528 3.13095 3.13432 3.14032 3.14667 3.15680 3.15806 3.15945 3.16741 3.17222 3.17613 3.18532 3.18910 3.19705 3.20199 3.21329 3.22344 3.22937 3.23178 3.23881 3.24356 3.24666 3.25835 3.26217 3.26694 3.27173 3.27882 3.28594 3.28828 3.29685 3.29956 3.31089 3.31694 3.32374 3.33307 3.33774 3.35336 3.35741 3.36841 3.36927 3.37532 3.37986 3.39012 3.39951 3.40612 3.41201 3.41674 3.41875 3.42769 3.43225 3.43618 3.44689 3.44938 3.45718 3.47023 3.48117 3.48870 3.49169 3.49647 3.50100 3.51104 3.51382 3.52138 3.52732 3.53645 3.53959 3.54337 3.55426 3.56531 3.56881 3.57900 3.58406 3.59257 3.60028 3.60442 3.61732 3.62099 3.62828 3.63202 3.63755 3.65018 3.65637 3.66291 3.66830 3.67046 3.67987 3.69142 3.69621 3.70541 3.71257 3.72268 3.73257 3.74395 3.75123 3.75961 3.77125 3.77584 3.78776 3.78960 3.80207 3.81131 3.81690 3.82298 3.82713 3.84653 3.85039 3.85766 3.87424 3.88419 3.89467 3.89998 3.91891 3.92099 3.95081 3.96131 3.97460 3.98949 3.99263 4.00003 4.00725 4.01666 4.04145 4.05442 4.05739 4.06407 4.07839 4.09036 4.10690 4.11305 4.12313 4.13737 4.14785 4.16817 4.17620 4.19688 4.20211 4.21365 4.22089 4.22362 4.23170 4.23844 4.24566 4.26080 4.26661 4.27417 4.28323 4.29293 4.29784 4.30318 4.31751 4.32725 4.33074 4.33887 4.34784 4.35404 4.35977 4.36479 4.37622 4.38460 4.38951 4.39844 4.40375 4.40788 4.41152 4.41969 4.43294 4.44724 4.45133 4.46597 4.47282 4.48054 4.48950 4.49346 4.50324 4.50981 4.51671 4.52516 4.53722 4.54620 4.55382 4.55684 4.56293 4.57817 4.59420 4.59862 4.61339 4.61575 4.61865 4.62766 4.63186 4.63856 4.64923 4.65437 4.65677 4.66892 4.68296 4.68449 4.68842 4.69732 4.70127 4.70639 4.71065 4.72367 4.72884 4.73084 4.73848 4.74444 4.75257 4.76207 4.76456 4.79231 4.80492 4.81610 4.82056 4.82431 4.83458 4.83913 4.85584 4.86577 4.86806 4.88535 4.89642 4.89751 4.90115 4.91038 4.92132 4.92345 4.93589 4.95747 4.97508 4.98230 4.99324 5.00422 5.01319 5.03832 5.06658 5.08931 5.10633 5.12107 5.13772 5.14695 5.15592 5.16838 5.17648 5.18175 5.18541 5.20763 5.21166 5.21856 5.24780 5.25630 5.26521 5.27984 5.29406 5.30993 5.32702 5.34094 5.36598 5.41328 5.42011 5.43710 5.47455 5.48288 5.50716 5.51680 5.54328 5.56238 5.57918 5.59266 5.61062 5.62472 5.67188 5.70772 5.74407 5.77542 5.79210 5.82034 5.83639 5.86062 5.86564 5.89249 5.92477 5.95420 5.95818 5.96129 5.97071 5.98073 6.07956 6.10629 6.12644 6.16584 6.19448 6.26489 6.28293 6.29745 6.34248 6.38935 6.40927 6.42475 6.45359 6.47194 6.50354 6.51128 6.51572 6.53093 6.53876 6.56116 6.56424 6.56872 6.57476 6.58157 6.58824 6.59154 6.59563 6.60701 6.61653 6.62769 6.63638 6.63788 6.64331 6.65431 6.67628 6.69161 6.69717 6.70908 6.72172 6.73921 6.74811 6.75906 6.77636 6.78134 6.79641 6.81097 6.83725 6.85150 6.87277 6.88910 6.89230 6.89625 6.90801 6.93516 6.97380 6.98333 7.04140 7.08278 7.10730 7.11542 7.13130 7.14038 7.15527 7.16703 7.17919 7.18712 7.19849 7.20580 7.22739 7.23854 7.27477 7.27837 7.30333 7.30733 7.31350 7.32226 7.32504 7.33350 7.34290 7.34744 7.35134 7.36348 7.37857 7.38927 7.39988 7.40363 7.41378 7.41735 7.42697 7.43967 7.44327 7.45636 7.46811 7.47140 7.48087 7.49371 7.49784 7.50561 7.52120 7.54906 7.56049 7.57664 7.59422 7.61360 7.63688 7.64129 7.64319 7.66230 7.66366 7.69683 7.70385 7.70713 7.71039 7.73002 7.73679 7.78244 7.81003 7.86339 7.86798 7.89780 7.91009 7.91126 7.91806 7.92739 7.95088 7.95614 7.97091 7.97603 7.97888 7.99082 8.00551 8.02001 8.02475 8.05086 8.06750 8.10161 8.11334 8.15406 8.18521 8.20960 8.25932 8.28716 8.29417 8.30354 8.31939 8.33932 8.35133 8.40880 8.42831 8.44772 8.47326 8.48796 8.49850 8.60475 8.68687 8.70649 8.86091 8.98218 9.08476 9.16178 9.18964 9.37234 9.38603 10.06146 10.20847 10.22043 10.44280 10.49310 10.50695 10.54161 10.58558 10.61197 10.70205 10.73190 10.77458 10.79900 10.96848 11.05545 11.09688 11.16907 11.27353 11.39630 11.53182 12.31999 14.39214 14.43184 14.47770 14.50435 14.61948 14.66526 14.83703 14.93207 15.07198 15.11679 19.26869 19.27953 19.29347 19.29967 19.32364 19.32563 19.33122 19.33300 19.34897 19.37226 19.37692 19.39787 19.40676 19.41162 19.42611 19.43803 19.44876 19.46703 19.50834 19.54571 19.61658 19.70257 19.80899 19.86030 19.86487 24.01998 24.04350 24.31763 24.39406 24.42290 24.49883 24.93906 24.95811 24.96610 24.97968 25.00708 25.13563 25.26684 25.36675 25.38347 25.40783 25.41589 25.79185 25.79471 26.12668 27.05343 28.37796 36.12694 36.16609 36.24174 36.35538 50.27174 50.42694 66.96339 67.01991 67.02777 67.03461 67.06196 216.07759 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 Cl F F F F F O O N N N N 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 -0.382755 -0.493645 -0.457755 -0.476127 -0.453192 -0.492185 -0.614700 -0.879548 -0.034797 -0.900938 -1.008039 -0.753837 0.276494 0.174870 -0.244070 -0.129129 0.283580 0.072248 0.389238 -0.515903 1.020168 -0.367929 1.001721 1.017563 -0.457723 -0.464672 1.582419 0.026041 -0.234076 -0.312489 1.085572 0.163905 0.198731 0.192985 0.174095 0.199265 0.342953 0.165437 0.173884 0.165235 0.150368 0.149400 0.146000 0.273757 0.247582 -0.00000 4.7988 -0.7838 6.2993 7.9577 -219.1107 -168.0675 -186.9680 22.7325 -10.1921 6.7759 -27.7286 23.3146 4.4140 22.7325 -10.1921 6.7759 275.1211 -88.7909 -7.8306 -48.5845 -112.8234 109.7103 85.2268 -13.5166 -17.4493 -63.2400 -11755.8722 -5700.3627 -1956.5865 946.3918 -595.8197 13.2066 106.9239 -110.2065 62.2347 -2246.9974 -2331.4650 -1292.8737 272.7081 58.0002 -27.7139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-05T00:00:00.000 0 Single Point flupoxam CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2062.0021546 RMSD=3.707e-09 Dipole=2.1375098,0.3565569,-2.2595979 Quadrupole=-21.2111486,16.5731682,4.6379805,-18.168822,4.7449376,3.3002598 PG=C01 [X(C19H14Cl1F5N4O2)] 0 1.1301733895 -4.96146563 -0.3254274617 0 3.4034336204 1.9883987328 -0.5028949379 0 1.8434361221 1.9277605833 1.051981251 0 5.1303242949 0.6853794879 1.3138706923 0 3.6066455549 0.9254233197 2.8510497458 0 4.4100674415 2.6697364346 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0.9486801157 2.4712896846 -2.7101354614 0 -5.7333133071 1.0654700579 0.7191836304 0 -0.1942855015 -0.3892429354 0.7816426257 0 1.8708329372 -2.7638508542 1.8457581475 0 2.5857004427 -2.6417422973 0.23625888 0 -3.1301182459 -2.7846630445 -1.2304224857 0 3.4996743952 -0.5630663668 -0.3429372747 0 1.8390932063 -0.0042480526 -0.6742875289 0 -1.5368131405 -4.6974799516 -1.2518730367 0 -0.9437501524 -0.3445721099 -2.5677381847 0 -1.3393975915 3.3147074765 -0.3428824964 0 1.0140188744 0.5819735344 -3.7435372456 0 0.6266607713 4.2417227111 -1.5266221829 0 1.8127719949 2.8751272914 -3.2255803019 0 -5.455109693 3.0130228403 0.1085657601 0 -6.9920016422 2.6640673281 0.8575900279