Gaussian 16 GINC-VELLON APULGAR Optimization flumioxazin CONF1 octanol EM64L-G16RevC.01 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 92 92 662 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H15FN2O4)] C1[X(C19H15FN2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 339.21270319999974 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5975,-2.9817,-.5885;1.4291,1.1075,-1.8735;2.0909,-1.6563,1.6745;-3.9459,-1.7838,-.4509;-5.4994,1.2755,.3301;1.3862,-.387,-.1172;-3.32,.8436,-.1137;3.403,.6338,-.5545;3.6058,-.2014,.4648;4.4347,1.5082,-1.1623;4.9042,-.4119,1.1497;5.8244,1.0374,-.73;5.8845,.6972,.7596;1.9852,.5339,-.9745;2.3212,-.8704,.7941;.0302,-.7463,-.1694;-.9563,.221,-.018;-2.2934,-.1137,-.1414;-.3474,-2.0549,-.4141;-2.6444,-1.4502,-.3466;-1.6747,-2.4278,-.4729;-4.595,.4784,.1871;-4.8071,-1.0066,.361;-3.0166,2.2475,-.3373;-2.6001,2.9463,.8746;-2.23,3.5207,1.8624;4.3427,1.512,-2.2509;4.2582,2.5408,-.8427;4.7658,-.4449,2.233;5.2971,-1.3947,.8685;6.1039,.158,-1.3166;6.557,1.8123,-.9602;5.6645,1.5945,1.3448;6.8979,.3933,1.0261;-.6531,1.2377,.1912;-1.9529,-3.4596,-.646;-4.6779,-1.2599,1.4207;-5.8273,-1.2533,.0738;-2.2345,2.3188,-1.0954;-3.8977,2.7318,-.7575;-1.9173,4.0264,2.7489; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890276/Gau-10708.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890276/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octanol #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 flumioxazin CONF1 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 19 16 16 16 16 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 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 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 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 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.335 1.2028 1.2025 1.3476 1.4159 1.214 1.3935 1.3922 1.4037 1.4039 1.36 1.4536 1.3333 1.4826 1.4821 1.483 1.4853 1.5296 1.0925 1.0953 1.5308 1.0926 1.0951 1.5292 1.0934 1.0909 1.0936 1.091 1.3899 1.3838 1.3839 1.0814 1.3969 1.38 1.3827 1.0826 1.5101 1.0973 1.0881 1.4596 1.0916 1.0897 1.2011 1.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 114.023 110.0843 124.1627 125.7468 120.4486 120.1901 119.282 125.2391 108.6528 126.1076 125.1077 108.6706 126.2211 109.5648 110.6024 108.9162 111.0531 110.7418 105.8945 109.8861 110.5645 108.8402 110.8358 110.7983 105.8337 112.3013 109.1571 109.3857 109.4879 109.7041 106.6416 112.5983 109.2243 109.3119 109.3166 109.6622 106.5437 125.1909 128.4583 106.3489 125.2787 128.4869 106.2227 120.2245 120.8133 118.9295 120.5132 118.4514 121.0342 122.6718 118.1341 119.1595 119.1075 119.1891 121.7017 119.4005 119.6789 120.9052 118.6618 120.763 120.5469 123.2364 121.8408 114.9119 112.8529 110.8218 107.1262 108.765 108.9159 108.2365 113.2194 108.6337 108.6504 109.9326 109.7596 106.407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 3 3 3 3 -1 -1 -2 -2 179.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3864 178.9415 180.9666 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 -34.4263 146.9896 51.1212 -71.1385 170.9877 179.1888 -0.347 -1.6686 178.7956 178.3389 -0.5066 -0.787 -179.6325 -58.7857 119.113 120.2221 -61.8792 -159.0036 23.1559 17.7354 -160.1051 173.9363 -4.8834 -2.8322 178.3482 -85.3759 37.0452 152.4119 91.4011 -146.1778 -30.8111 -0.9919 178.7669 178.7601 -1.4811 15.8889 138.6334 -105.3834 -163.8203 -41.0758 74.9074 -178.3428 1.1727 1.4065 -179.078 13.8448 136.5077 -107.6482 -165.8719 -43.2091 72.6351 -177.5273 1.2687 2.2281 -178.9759 -43.7024 77.9123 -165.7516 -166.1789 -44.5642 71.7719 76.4619 -161.9234 -45.5873 -41.8606 79.7807 -164.0042 -164.3631 -42.7218 73.4933 78.4533 -159.9054 -43.6902 59.5685 -62.0204 -178.4859 -61.8571 176.554 60.0885 -178.5635 59.8476 -56.6179 176.4362 -3.1787 -1.5018 178.8833 0.6532 -179.822 178.5787 -1.8966 -174.2962 3.523 5.3086 -176.8722 -2.897 175.6693 179.1846 -2.2491 -177.3328 0.7432 3.1428 -178.7812 177.527 -0.5533 -1.0353 -179.1156 149.7431 -86.85 30.9121 -31.419 91.9878 -150.2501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 688 A 662 A 1056 688 2284.5621929210 41 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= 662 RedAO= T EigKep= 1.58D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.05D-07 NBFU= 658 Berny optimization. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00594 0.00614 0.00863 0.01155 0.01302 0.01392 0.01433 0.01488 0.01614 0.01732 0.01875 0.02051 0.02086 0.02149 0.02241 0.02265 0.02286 0.02322 0.02330 0.02336 0.02618 0.02980 0.03205 0.03718 0.03864 0.04202 0.04336 0.04463 0.04748 0.04913 0.05315 0.05836 0.05885 0.05954 0.07418 0.07458 0.07601 0.08004 0.08197 0.08215 0.08403 0.08622 0.09099 0.09191 0.09199 0.11259 0.11770 0.12201 0.12648 0.15786 0.15953 0.16034 0.16121 0.18637 0.19753 0.21006 0.21686 0.22825 0.23266 0.23672 0.24308 0.24435 0.24758 0.24943 0.24967 0.24984 0.24997 0.25008 0.25037 0.25144 0.26181 0.28365 0.28653 0.28812 0.29529 0.31153 0.32386 0.32899 0.33292 0.33918 0.34007 0.34197 0.34223 0.34411 0.34471 0.34501 0.34523 0.34558 0.34664 0.34701 0.34803 0.34973 0.35486 0.35714 0.35983 0.37152 0.38121 0.38659 0.41622 0.42468 0.43880 0.44870 0.45335 0.45396 0.47249 0.48015 0.48574 0.49479 0.51111 0.53683 0.54484 0.56501 0.97316 1.01739 1.03404 1.12264 -2.17590478e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.55912 2.29164 2.29051 2.57913 2.71095 2.31572 2.65952 2.65932 2.67532 2.68008 2.58475 2.78172 2.53418 2.81661 2.81712 2.81636 2.81741 2.91136 2.06831 2.07410 2.91113 2.06832 2.07397 2.90657 2.07158 2.06541 2.07177 2.06539 2.63714 2.62700 2.62972 2.04275 2.65497 2.61315 2.62263 2.04531 2.86468 2.07432 2.05501 2.76476 2.06337 2.06053 2.27194 2.01549 1.98728 1.91360 2.18608 2.18342 2.10459 2.10430 2.07175 2.18350 1.89851 2.20116 2.18344 1.89834 2.20128 1.91410 1.92078 1.90056 1.94268 1.93317 1.85138 1.91363 1.92055 1.90047 1.94324 1.93332 1.85148 1.95295 1.90094 1.91260 1.90350 1.92367 1.86807 1.95228 1.90106 1.91289 1.90408 1.92342 1.86802 2.18208 2.24397 1.85714 2.18043 2.24552 1.85715 2.10531 2.10308 2.07479 2.10271 2.06289 2.11758 2.14025 2.06535 2.07726 2.07862 2.07534 2.12921 2.09359 2.07517 2.11355 2.06772 2.11176 2.10365 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-0.00001 -0.00013 -0.00009 0.00005 0.00006 0.00004 0.00004 0.00007 0.00006 0.00003 0.00003 0.00017 0.00017 0.00017 -0.00002 -0.00002 -0.00002 2.55913 2.29164 2.29051 2.57915 2.71096 2.31572 2.65953 2.65932 2.67532 2.68008 2.58474 2.78174 2.53417 2.81661 2.81713 2.81636 2.81742 2.91136 2.06831 2.07410 2.91114 2.06833 2.07397 2.90657 2.07158 2.06541 2.07177 2.06539 2.63715 2.62701 2.62972 2.04275 2.65497 2.61316 2.62263 2.04531 2.86469 2.07433 2.05501 2.76476 2.06335 2.06053 2.27196 2.01550 1.98726 1.91359 2.18607 2.18343 2.10458 2.10431 2.07173 2.18350 1.89851 2.20117 2.18344 1.89834 2.20128 1.91411 1.92078 1.90056 1.94268 1.93316 1.85138 1.91363 1.92055 1.90047 1.94324 1.93331 1.85148 1.95294 1.90095 1.91260 1.90349 1.92367 1.86807 1.95229 1.90105 1.91290 1.90408 1.92342 1.86802 2.18207 2.24397 1.85714 2.18044 2.24551 1.85716 2.10531 2.10309 2.07478 2.10272 2.06290 2.11756 2.14026 2.06534 2.07726 2.07861 2.07534 2.12921 2.09357 2.07520 2.11355 2.06772 2.11176 2.10366 2.15345 2.11320 2.01611 1.97888 1.91847 1.86454 1.89277 1.89803 1.91028 1.97414 1.89185 1.87480 1.92983 1.91539 1.87441 3.13668 3.14534 3.14133 3.14483 -0.58676 2.59924 0.85750 -1.26410 2.94802 -3.13556 0.00737 -0.00775 3.13518 3.12097 -0.00803 -0.00687 -3.13587 -1.09899 2.03880 2.02674 -1.11866 -2.81293 0.35642 0.25085 -2.86299 3.05242 -0.05818 -0.01279 -3.12339 -1.46375 0.68285 2.70318 1.60147 -2.53511 -0.51478 0.02016 -3.13749 -3.12669 -0.00115 0.23949 2.38224 -1.87844 -2.89595 -0.75320 1.26931 3.13926 -0.00374 -0.00766 3.13253 0.24377 2.38675 -1.87398 -2.87900 -0.73602 1.28643 -3.12274 0.00563 0.00259 3.13096 -0.75931 1.34644 -2.89855 -2.88903 -0.78328 1.25492 1.33888 -2.83856 -0.80036 -0.76319 1.34294 -2.90188 -2.89267 -0.78653 1.25183 1.33467 -2.84238 -0.80402 1.06839 -1.03599 -3.08212 -1.03588 -3.14026 1.09679 -3.08188 1.09693 -0.94921 3.12623 -0.01210 -0.01161 3.13324 -0.01654 3.11875 3.12131 -0.02659 -3.06946 0.04419 0.06877 -3.10076 -0.02183 3.07435 -3.13669 -0.04051 -3.11756 0.01356 0.03032 -3.12174 3.10041 -0.03076 0.00376 -3.12741 2.63289 -1.51437 0.56158 -0.53891 1.59701 -2.61023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000004 0.001634 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.069118e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3542 1.2127 1.2121 1.3648 1.4346 1.2254 1.4074 1.4073 1.4157 1.4182 1.3678 1.472 1.341 1.4905 1.4908 1.4904 1.4909 1.5406 1.0945 1.0976 1.5405 1.0945 1.0975 1.5381 1.0962 1.093 1.0963 1.093 1.3955 1.3902 1.3916 1.081 1.405 1.3828 1.3878 1.0823 1.5159 1.0977 1.0875 1.463 1.0919 1.0904 1.2023 1.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 24 25 24 25 26 25 26 41 26 3 3 3 -1 -1 -2 179.7195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2175 179.9829 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 -33.6167 148.9303 49.1264 -72.4317 168.905 -179.6533 0.4223 -0.4461 179.6296 178.8206 -0.4601 -0.3882 -179.6688 -62.9718 116.8108 116.1156 -64.1018 -161.1803 20.4143 14.3722 -164.0332 174.9064 -3.3289 -0.7278 -178.9631 -83.8538 39.1409 154.8986 91.7812 -145.2241 -29.4665 1.1563 -179.7632 -179.1461 -0.0656 13.7202 136.49 -107.6288 -165.9254 -43.1556 72.7256 179.8648 -0.2144 -0.4414 179.4793 13.9669 136.75 -107.3723 -164.9552 -42.1722 73.7056 -178.9222 0.3225 0.1464 179.3911 -43.5048 77.1463 -166.0738 -165.5281 -44.877 71.9029 76.7134 -162.6355 -45.8556 -43.7281 76.9455 -166.265 -165.7376 -45.0641 71.7255 76.4711 -162.8553 -46.0658 61.2145 -59.3582 -176.5934 -59.3514 -179.9241 62.8407 -176.5785 62.8488 -54.3864 179.1217 -0.6915 -0.6643 179.5224 -0.9451 178.6928 178.8412 -1.5208 -175.8676 2.5274 3.9397 -177.6653 -1.2476 176.1483 -179.7119 -2.316 -178.6263 0.7738 1.7351 -178.8648 177.6367 -1.7663 0.2138 -179.1891 150.844 -86.7767 32.1668 -30.8765 91.5028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439067384 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 0 339.21270319999974 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8.993123 3.132069 2.117711 3.645384 1.097499 2.944012 2.185593 4.287373 3.041420 5.451924 6.553156 7.795040 5.876202 8.064445 7.215379 10.122222 10.159911 9.205493 9.001457 9.004146 4.353950 4.429027 1.751561 0.000000 6.348385 4.864362 5.307491 10.350895 11.924277 4.919525 9.655350 2.854234 3.073802 2.161073 2.776072 1.096232 2.160741 4.181915 4.441538 6.283249 7.254178 8.571389 6.892188 9.007585 8.264557 10.931588 11.197450 9.593571 9.558080 9.690388 2.424377 3.062983 3.823267 2.749578 0.000000 7.651820 5.293926 6.270200 11.217806 12.319165 5.720278 10.110459 3.411369 3.864832 2.167232 3.495786 1.092967 2.173071 4.776566 5.336471 7.109540 7.831899 9.202992 7.966005 9.864359 9.319755 11.441271 11.913595 9.797683 9.604604 9.606447 2.599871 2.431751 4.331493 3.889245 1.760175 0.000000 7.105102 5.293094 4.849618 10.342920 11.212120 4.912219 9.110841 3.072183 2.851985 2.777479 2.161133 2.161247 1.096333 4.433444 4.173023 6.270019 6.871646 8.250308 7.244718 8.991644 8.557824 10.372701 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5697,-3.0563,-.2644;1.5117,.791,-2.0848;1.9336,-1.3627,1.9365;-4.0124,-1.8958,-.2995;-5.6218,1.2484,.1001;1.3416,-.4039,-.0965;-3.412,.7983,-.2619;3.4213,.4977,-.5967;3.5466,-.1369,.578;4.5189,1.2162,-1.3042;4.7982,-.209,1.3839;5.8745,.8386,-.6771;5.8119,.8258,.8597;2.015,.3563,-1.0708;2.2294,-.7311,.9452;-.0252,-.7695,-.1461;-1.0231,.2058,-.1258;-2.3652,-.156,-.1931;-.3955,-2.1074,-.2205;-2.7025,-1.5195,-.2276;-1.721,-2.5005,-.2437;-4.6956,.4474,.0543;-4.9082,-1.0148,.393;-3.1219,2.206,-.58;-2.7146,2.9867,.5884;-2.3754,3.6244,1.5495;4.4951,.9792,-2.3724;4.3428,2.2969,-1.2286;4.5728,-.0449,2.4423;5.2077,-1.2248,1.3142;6.1651,-.1572,-1.0318;6.6431,1.5368,-1.018;5.52,1.8211,1.215;6.8001,.6145,1.276;-.7231,1.2422,-.0599;-1.9911,-3.5479,-.2835;-4.7924,-1.1405,1.4773;-5.9167,-1.2982,.1013;-2.3468,2.2329,-1.3487;-4.0256,2.6356,-1.0132;-2.0797,4.1911,2.4032; 0.4157209 0.1133445 0.0994710 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= 682 682 682 682 682 MxSgAt= 41 MxSgA2= 41. 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= 662 RedAO= T EigKep= 1.60D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.60D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 2.11689837e+00 6.12052257e-01 1.03323432e-01 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 9 8 8 8 8 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 1 0.010022596 -0.010687839 -0.002281242 -0.008197838 0.008826316 -0.013172020 -0.003619731 -0.011400885 0.012559627 -0.006898739 -0.011261872 -0.006414099 -0.014254582 0.011196026 0.001974727 -0.005803029 -0.001748542 -0.000383336 -0.000901121 -0.000121895 -0.001090692 0.000684646 0.003933421 -0.003646735 0.002622775 -0.003243417 0.003665808 -0.000214237 0.001715765 -0.003009079 0.000449446 -0.001686232 0.002854340 0.004185327 0.001499070 -0.001676754 0.004400077 0.000968508 0.002014064 0.008812834 -0.000566177 0.004881428 0.007395105 0.005313811 -0.003771264 -0.003352174 0.000685096 0.000165896 0.002088685 0.005193452 0.001215128 0.003686146 -0.001538219 -0.000535407 -0.007507569 0.004575159 0.001700867 0.008122549 -0.000094659 0.002631587 -0.000804039 -0.005307475 -0.002506398 0.005045814 -0.007980139 -0.000420536 -0.009301398 0.001702414 0.005326532 0.001781996 0.009165605 -0.002449615 0.000614628 0.001419649 -0.000024963 0.000319857 0.001271478 0.003272454 -0.000864840 -0.000224517 -0.001290850 -0.000452120 0.001504654 0.000620183 -0.000971613 -0.000462817 0.001261871 0.000331753 -0.001605716 -0.000651497 -0.000133453 -0.002024367 -0.000588583 0.001402723 0.000959975 -0.000597718 -0.001258379 0.001560953 0.000543468 0.001586515 -0.000188184 0.000763408 0.000517982 -0.000378577 -0.000730643 -0.000077781 0.000011560 0.000252174 0.001673707 -0.000299449 0.000779622 0.000027748 0.000766047 -0.000774643 0.000742336 -0.000498993 -0.000399918 -0.001825570 -0.000734594 0.000627347 -0.000077032 -0.000214397 -0.000694539 0.014254582 0.004377816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.65753659992 -1243.65753721168 -0.000000611761 -1243.65753721212 -0.000000000442 -1243.65753721733 -0.000000005211 -1243.65753721800 -0.000000000664 -1243.65753721804 -0.000000000043 -1243.65753721801 0.000000000030 -1243.65753721823 -0.000000000221 -1243.65753722 8 1.238734545381e+03 -7.440300389531e+03 2.690234990351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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) PT55169.700S Thu Mar 9 21:52:45 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 F O O O O 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 H -0.161363 -0.343859 -0.351336 -0.156481 -0.422525 0.543198 0.358531 0.620721 0.696333 -0.694412 -0.671648 -0.335295 -0.347097 -0.041469 -0.079356 -0.573170 0.072536 -0.101691 -0.072879 -0.450257 0.241226 0.130020 -0.179082 -1.163216 1.385011 -0.853944 0.191976 0.198763 0.193406 0.200541 0.170006 0.164212 0.169420 0.165040 0.193801 0.176747 0.219309 0.213734 0.252410 0.238401 0.203737 -0.00000 -24.70686 -19.17689 -19.13959 -19.13890 -19.12015 -14.38449 -14.37757 -10.31096 -10.31011 -10.30088 -10.27811 -10.26093 -10.24538 -10.24332 -10.24292 -10.23876 -10.20596 -10.20514 -10.20281 -10.19568 -10.18810 -10.17993 -10.17974 -10.17701 -10.16849 -10.16827 -1.24552 -1.10074 -1.09349 -1.07612 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1.58559 1.59126 1.59747 1.61179 1.61428 1.62675 1.63168 1.63707 1.64338 1.64431 1.65009 1.65958 1.66989 1.67058 1.68156 1.68463 1.69404 1.69894 1.70899 1.71799 1.72365 1.72779 1.73844 1.74431 1.74574 1.75797 1.76574 1.77610 1.77949 1.78679 1.78726 1.80093 1.80500 1.80963 1.81715 1.82884 1.84312 1.85236 1.87409 1.87908 1.88513 1.88974 1.90401 1.92734 1.93261 1.93725 1.94608 1.95745 1.96610 1.97506 1.98878 1.99954 2.00247 2.01321 2.02395 2.02957 2.04230 2.04912 2.06722 2.07964 2.08972 2.10225 2.10932 2.13257 2.13483 2.13797 2.16001 2.16820 2.17419 2.19401 2.19638 2.22035 2.22847 2.24046 2.24975 2.25568 2.26781 2.27395 2.30790 2.31858 2.32879 2.34256 2.34359 2.34769 2.39107 2.39601 2.40957 2.44269 2.45514 2.45934 2.47758 2.50181 2.50720 2.50995 2.54084 2.54960 2.55282 2.56468 2.58541 2.58884 2.59853 2.62574 2.63381 2.64422 2.65929 2.66262 2.67291 2.68691 2.68889 2.69799 2.70004 2.70343 2.71445 2.72312 2.73001 2.73960 2.74345 2.75873 2.76907 2.77060 2.78815 2.78978 2.80268 2.80477 2.81635 2.82110 2.82902 2.83644 2.84205 2.85541 2.87003 2.87129 2.88152 2.88614 2.89564 2.91076 2.91289 2.91640 2.92635 2.93494 2.94449 2.94606 2.95126 2.96045 2.97748 2.97889 2.99543 3.00518 3.01964 3.02876 3.04916 3.08074 3.08964 3.09353 3.10735 3.12570 3.14582 3.16238 3.18315 3.19594 3.21311 3.25211 3.25918 3.28272 3.30879 3.32704 3.33522 3.34825 3.35479 3.35697 3.39717 3.40226 3.41298 3.42321 3.45329 3.47505 3.48789 3.51527 3.53657 3.54721 3.55245 3.57254 3.58448 3.62123 3.67153 3.73545 3.74125 3.77471 3.77760 3.80273 3.83212 3.83403 3.84659 3.85832 3.86202 3.88978 3.89895 3.92093 3.95769 3.96641 3.97445 4.00318 4.03277 4.07849 4.11560 4.13888 4.15637 4.15963 4.16898 4.20140 4.21881 4.23555 4.26969 4.31119 4.48478 4.85522 4.86050 4.88608 4.99642 5.03503 5.06858 5.06989 5.08410 5.08887 5.10961 5.21842 5.26337 5.29477 5.39027 5.74921 5.75467 5.80173 5.80873 6.35031 6.48622 6.77116 23.56068 23.56708 23.67475 23.83091 23.84152 23.85540 23.86326 23.88654 23.91516 23.92165 23.93240 23.93304 23.95014 23.95672 24.02168 24.08493 24.16289 24.20238 25.13347 35.56654 35.59595 49.93830 50.00056 50.01271 50.06758 66.80681 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 F O O O O 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 H -0.165884 -0.348239 -0.344255 -0.171626 -0.422722 0.559298 0.347766 0.637847 0.689239 -0.691151 -0.680989 -0.330903 -0.333693 -0.012692 -0.132522 -0.567280 0.091573 -0.144975 -0.045219 -0.432634 0.218606 0.124405 -0.180260 -1.218050 1.366780 -0.778386 0.194295 0.199850 0.193556 0.201880 0.170185 0.165483 0.169042 0.165528 0.192729 0.179798 0.223184 0.215697 0.251331 0.239647 0.203762 -0.00000 2.13820021e+00 6.88966217e-01 1.61306577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4348 1.7512 0.4100 5.7246 -138.3998 -149.8337 -156.3348 19.7020 -0.9623 5.5020 9.7896 -1.6443 -8.1454 19.7020 -0.9623 5.5020 327.8503 -3.2095 10.1776 2.9873 -76.7233 -1.7715 -23.5433 16.2512 7.3269 24.1751 -11166.5171 -2354.8887 -954.9512 678.0563 30.2782 72.8005 80.9942 -15.8304 74.0381 -2317.7021 -1923.1621 -497.1972 -105.1354 -22.7963 -17.3733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1243.6575372 2.35E-9 7.171E-6 7.2818978,-2.2323262,-5.0495716,14.7412863,0.7635998,4.2114559 C01 [X(C19H15F1N2O4)] 2.1423775 0.6673272 0.1936163 0.000001791 -0.000002530 -0.000004061 -0.000000902 -0.000000154 -0.000000539 0.000001187 0.000000725 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6148,-2.9666,-.6582;1.5201,1.0732,-2.0233;2.0317,-1.5486,1.6985;-3.9652,-1.8163,-.4473;-5.5603,1.2548,.3651;1.3943,-.3527,-.19;-3.3601,.8545,-.0994;3.4632,.6053,-.6259;3.6147,-.166,.4606;4.5452,1.4052,-1.2669;4.8845,-.333,1.2228;5.9144,.9566,-.7213;5.8873,.7588,.8037;2.0461,.5202,-1.0809;2.3055,-.8018,.7839;.0261,-.7114,-.2517;-.9696,.253,-.091;-2.3134,-.0999,-.1702;-.3477,-2.0311,-.478;-2.6534,-1.4497,-.3609;-1.674,-2.4204,-.5178;-4.6366,.4663,.2018;-4.8434,-1.0263,.3668;-3.0753,2.2906,-.2523;-2.6399,2.9254,.9918;-2.2777,3.4432,2.0146;4.4963,1.2986,-2.3551;4.3725,2.4687,-1.0576;4.6838,-.2978,2.2982;5.2908,-1.3325,1.0218;6.1952,.0112,-1.2;6.6759,1.6918,-.9934;5.6052,1.7036,1.283;6.8846,.5001,1.1686;-.6666,1.2743,.0924;-1.9465,-3.4556,-.6772;-4.7028,-1.2816,1.4251;-5.8588,-1.2738,.0664;-2.3182,2.4109,-1.0298;-3.9882,2.768,-.6096;-1.9615,3.9033,2.9234; Gaussian 16 GINC-VELLON APULGAR Optimization flumioxazin CONF1 octanol EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6148,-2.9666,-.6582;1.5201,1.0732,-2.0233;2.0317,-1.5486,1.6985;-3.9652,-1.8163,-.4473;-5.5603,1.2548,.3651;1.3943,-.3527,-.19;-3.3601,.8545,-.0994;3.4632,.6053,-.6259;3.6147,-.166,.4606;4.5452,1.4052,-1.2669;4.8845,-.333,1.2228;5.9144,.9566,-.7213;5.8873,.7588,.8037;2.0461,.5202,-1.0809;2.3055,-.8018,.7839;.0261,-.7114,-.2517;-.9696,.253,-.091;-2.3134,-.0999,-.1702;-.3477,-2.0311,-.478;-2.6534,-1.4497,-.3609;-1.674,-2.4204,-.5178;-4.6366,.4663,.2018;-4.8434,-1.0263,.3668;-3.0753,2.2906,-.2523;-2.6399,2.9254,.9918;-2.2777,3.4432,2.0146;4.4963,1.2986,-2.3551;4.3725,2.4687,-1.0576;4.6838,-.2978,2.2982;5.2908,-1.3325,1.0218;6.1952,.0112,-1.2;6.6759,1.6918,-.9934;5.6052,1.7036,1.283;6.8846,.5001,1.1686;-.6666,1.2743,.0924;-1.9465,-3.4556,-.6772;-4.7028,-1.2816,1.4251;-5.8588,-1.2738,.0664;-2.3182,2.4109,-1.0298;-3.9882,2.768,-.6096;-1.9615,3.9033,2.9234; Optimization flumioxazin CONF1 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 19 16 16 16 16 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 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 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 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octanol/CONF1/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3542 1.2127 1.2121 1.3648 1.4346 1.2254 1.4074 1.4073 1.4157 1.4182 1.3678 1.472 1.341 1.4905 1.4908 1.4904 1.4909 1.5406 1.0945 1.0976 1.5405 1.0945 1.0975 1.5381 1.0962 1.093 1.0963 1.093 1.3955 1.3902 1.3916 1.081 1.405 1.3828 1.3878 1.0823 1.5159 1.0977 1.0875 1.463 1.0919 1.0904 1.2023 1.0666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 113.8626 109.6413 125.2529 125.1007 120.5841 120.5675 118.7026 125.1055 108.7764 126.1174 125.1018 108.7671 126.124 109.6701 110.0524 108.8943 111.3072 110.7625 106.0764 109.6427 110.0395 108.889 111.3392 110.771 106.0821 111.8957 108.9157 109.5837 109.0624 110.218 107.0327 111.8577 108.9226 109.6003 109.0959 110.2039 107.0296 125.0241 128.5699 106.406 124.9297 128.6586 106.4071 120.6253 120.4975 118.8768 120.4765 118.1948 121.3285 122.6274 118.3358 119.018 119.0959 118.9085 121.9946 119.9536 118.8986 121.0977 118.4715 120.9952 120.5305 123.3845 121.0764 115.5152 113.3828 109.9198 106.8292 108.4468 108.7498 109.4515 113.1114 108.3961 107.4151 110.5722 109.7403 107.3978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 3 3 3 3 -1 -1 -2 -2 179.7195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2175 179.9829 180.1893 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 -33.6167 148.9303 49.1264 -72.4317 168.905 -179.6533 0.4223 -0.4461 179.6296 178.8206 -0.4601 -0.3882 -179.6688 -62.9718 116.8108 116.1156 -64.1018 -161.1803 20.4143 14.3722 -164.0332 174.9064 -3.3289 -0.7278 -178.9631 -83.8538 39.1409 154.8986 91.7812 -145.2241 -29.4665 1.1563 -179.7632 -179.1461 -0.0656 13.7202 136.49 -107.6288 -165.9254 -43.1556 72.7256 179.8648 -0.2144 -0.4414 179.4793 13.9669 136.75 -107.3723 -164.9552 -42.1722 73.7056 -178.9222 0.3225 0.1464 179.3911 -43.5048 77.1463 -166.0738 -165.5281 -44.877 71.9029 76.7134 -162.6355 -45.8556 -43.7281 76.9455 -166.265 -165.7376 -45.0641 71.7255 76.4711 -162.8553 -46.0658 61.2145 -59.3582 -176.5934 -59.3514 -179.9241 62.8407 -176.5785 62.8488 -54.3864 179.1217 -0.6915 -0.6643 179.5224 -0.9451 178.6928 178.8412 -1.5208 -175.8676 2.5274 3.9397 -177.6653 -1.2476 176.1483 -179.7119 -2.316 -178.6263 0.7738 1.7351 -178.8648 177.6367 -1.7663 0.2138 -179.1891 150.844 -86.7767 32.1668 -30.8765 91.5028 -149.5536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00241 0.00350 0.00373 0.00426 0.00471 0.00597 0.00727 0.00782 0.00818 0.01083 0.01274 0.01398 0.01513 0.01694 0.01782 0.01852 0.02097 0.02328 0.02400 0.02516 0.02558 0.02983 0.03347 0.03423 0.03827 0.03878 0.04012 0.04049 0.04339 0.04366 0.04520 0.04652 0.04756 0.05481 0.05524 0.06032 0.06399 0.06477 0.06866 0.06972 0.07177 0.07602 0.07966 0.08479 0.08832 0.09835 0.10009 0.10190 0.10283 0.10372 0.11149 0.12061 0.13549 0.13683 0.15740 0.17181 0.17354 0.17759 0.17889 0.18388 0.18777 0.19029 0.20403 0.20582 0.20773 0.21011 0.21316 0.21494 0.21896 0.22103 0.22685 0.22871 0.24271 0.24631 0.25158 0.25272 0.25329 0.26128 0.29537 0.29885 0.30123 0.30651 0.31136 0.31272 0.31694 0.32257 0.32302 0.32483 0.32607 0.32898 0.33103 0.33443 0.33444 0.33515 0.33652 0.33726 0.34037 0.34327 0.35183 0.35342 0.36387 0.36712 0.37477 0.39562 0.39738 0.40268 0.42607 0.43880 0.45255 0.47483 0.48259 0.49979 0.52045 0.77220 0.80276 0.83044 1.08675 Angle between quadratic step and forces= 72.46 degrees. 1 2 0.00032833 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.55912 2.29164 2.29051 2.57913 2.71095 2.31572 2.65952 2.65932 2.67532 2.68008 2.58475 2.78172 2.53418 2.81661 2.81712 2.81636 2.81741 2.91136 2.06831 2.07410 2.91113 2.06832 2.07397 2.90657 2.07158 2.06541 2.07177 2.06539 2.63714 2.62700 2.62972 2.04275 2.65497 2.61315 2.62263 2.04531 2.86468 2.07432 2.05501 2.76476 2.06337 2.06053 2.27194 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0.00004 -0.00002 -0.00003 -0.00008 0.00004 0.00004 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00007 -0.00007 -0.00008 -0.00008 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00007 -0.00003 -0.00004 -0.00004 -0.00003 -0.00008 -0.00006 0.00003 0.00012 0.00004 0.00013 -0.00009 -0.00004 -0.00017 -0.00012 0.00007 0.00007 0.00006 0.00006 0.00008 0.00008 0.00003 0.00003 0.00031 0.00032 0.00033 0.00013 0.00014 0.00015 2.55914 2.29163 2.29051 2.57916 2.71098 2.31573 2.65955 2.65932 2.67530 2.68007 2.58474 2.78176 2.53418 2.81660 2.81713 2.81637 2.81743 2.91136 2.06831 2.07410 2.91113 2.06833 2.07397 2.90657 2.07158 2.06541 2.07177 2.06539 2.63715 2.62702 2.62973 2.04276 2.65497 2.61315 2.62263 2.04531 2.86468 2.07433 2.05501 2.76474 2.06336 2.06054 2.27198 2.01552 1.98724 1.91359 2.18605 2.18345 2.10457 2.10432 2.07171 2.18350 1.89851 2.20116 2.18343 1.89834 2.20129 1.91412 1.92078 1.90055 1.94267 1.93318 1.85138 1.91362 1.92056 1.90047 1.94326 1.93329 1.85149 1.95295 1.90095 1.91259 1.90348 1.92368 1.86806 1.95227 1.90105 1.91290 1.90409 1.92343 1.86801 2.18208 2.24397 1.85714 2.18044 2.24550 1.85716 2.10530 2.10311 2.07476 2.10272 2.06291 2.11755 2.14028 2.06532 2.07726 2.07860 2.07533 2.12923 2.09355 2.07521 2.11355 2.06771 2.11176 2.10367 2.15344 2.11320 2.01612 1.97887 1.91847 1.86453 1.89279 1.89804 1.91028 1.97416 1.89183 1.87479 1.92981 1.91544 1.87438 3.13664 3.14533 3.14130 3.14480 -0.58686 2.59914 0.85754 -1.26408 2.94805 -3.13562 0.00731 -0.00758 3.13535 3.12100 -0.00798 -0.00706 -3.13605 -1.09901 2.03875 2.02698 -1.11845 -2.81267 0.35667 0.25078 -2.86307 3.05214 -0.05847 -0.01275 -3.12336 -1.46379 0.68278 2.70306 1.60111 -2.53550 -0.51522 0.02015 -3.13755 -3.12665 -0.00116 0.23943 2.38217 -1.87852 -2.89607 -0.75333 1.26917 3.13930 -0.00370 -0.00757 3.13262 0.24385 2.38685 -1.87388 -2.87886 -0.73586 1.28660 -3.12274 0.00561 0.00253 3.13089 -0.75926 1.34649 -2.89851 -2.88897 -0.78322 1.25496 1.33894 -2.83849 -0.80031 -0.76327 1.34288 -2.90195 -2.89275 -0.78661 1.25175 1.33458 -2.84246 -0.80410 1.06840 -1.03598 -3.08212 -1.03588 -3.14026 1.09679 -3.08187 1.09694 -0.94920 3.12620 -0.01214 -0.01162 3.13322 -0.01654 3.11875 3.12129 -0.02661 -3.06943 0.04423 0.06880 -3.10072 -0.02187 3.07433 -3.13674 -0.04054 -3.11754 0.01358 0.03034 -3.12172 3.10043 -0.03075 0.00377 -3.12741 2.63304 -1.51422 0.56175 -0.53876 1.59717 -2.61005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000004 0.002568 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.814709e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2267.7112931587 41 41 41 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 -0.0435691166 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.359225 0.000000 3.093945 4.581206 0.000000 4.726962 6.397037 6.374899 0.000000 7.549741 7.474647 8.202126 3.554672 0.000000 2.767466 2.325993 2.324389 5.561690 7.159492 0.000000 5.541834 5.250300 6.170740 2.760462 2.284098 4.906039 0.000000 4.568634 2.438686 3.477213 7.815175 9.100931 2.321239 6.848045 0.000000 4.253719 3.477473 2.439197 7.810430 9.284840 2.321296 7.071222 1.341028 0.000000 5.910254 3.135848 4.882213 9.136584 10.237542 3.765425 8.009961 1.490484 2.513728 0.000000 5.357641 4.881948 3.137261 9.127259 10.599521 3.765360 8.433896 2.513569 1.490353 3.055278 0.000000 6.593985 4.584560 5.215992 10.265008 11.529853 4.735818 9.295826 2.478090 2.818824 1.540624 2.550131 0.000000 6.619294 5.211869 4.581511 10.260056 11.466748 4.733971 9.291869 2.818496 2.477469 2.550803 1.540505 1.538090 0.000000 3.792749 1.212683 3.464855 6.480490 7.777403 1.407355 5.504696 1.490757 2.303837 2.657690 3.753839 3.909379 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0.4157209 0.1133445 0.0994710 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= 662 RedAO= T EigKep= 1.60D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.60D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65753721797 -1243.65753722 1 1.238734545102e+03 -7.440300388627e+03 2.690234989726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12723 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= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.21D-14 1.00D-09 XBig12= 2.89D+02 8.32D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.21D-14 1.00D-09 XBig12= 6.18D+01 1.48D+00. 123 vectors produced by pass 2 Test12= 5.21D-14 1.00D-09 XBig12= 8.13D-01 8.80D-02. 123 vectors produced by pass 3 Test12= 5.21D-14 1.00D-09 XBig12= 2.92D-03 4.85D-03. 123 vectors produced by pass 4 Test12= 5.21D-14 1.00D-09 XBig12= 9.41D-06 2.02D-04. 119 vectors produced by pass 5 Test12= 5.21D-14 1.00D-09 XBig12= 1.93D-08 8.12D-06. 53 vectors produced by pass 6 Test12= 5.21D-14 1.00D-09 XBig12= 3.03D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 5.21D-14 1.00D-09 XBig12= 3.78D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 790 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.28 Bohr**3. 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3.67153 3.73545 3.74125 3.77471 3.77760 3.80273 3.83212 3.83403 3.84659 3.85832 3.86202 3.88978 3.89895 3.92093 3.95769 3.96641 3.97445 4.00318 4.03277 4.07849 4.11560 4.13888 4.15637 4.15963 4.16898 4.20140 4.21881 4.23555 4.26969 4.31119 4.48478 4.85522 4.86050 4.88608 4.99642 5.03503 5.06858 5.06989 5.08410 5.08887 5.10961 5.21842 5.26337 5.29477 5.39027 5.74921 5.75467 5.80173 5.80873 6.35031 6.48622 6.77116 23.56068 23.56708 23.67475 23.83091 23.84152 23.85540 23.86326 23.88654 23.91516 23.92165 23.93240 23.93304 23.95014 23.95672 24.02168 24.08493 24.16289 24.20238 25.13347 35.56654 35.59595 49.93830 50.00056 50.01271 50.06758 66.80681 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 F O O O O 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 H -0.165884 -0.348239 -0.344255 -0.171626 -0.422722 0.559299 0.347766 0.637847 0.689239 -0.691151 -0.680989 -0.330903 -0.333693 -0.012692 -0.132522 -0.567280 0.091573 -0.144975 -0.045219 -0.432633 0.218606 0.124405 -0.180260 -1.218050 1.366779 -0.778386 0.194295 0.199850 0.193556 0.201880 0.170185 0.165483 0.169042 0.165528 0.192729 0.179798 0.223184 0.215697 0.251331 0.239647 0.203762 -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 F O O O O N N C C C C C C C C C C C C C C C C C C C -0.165884 -0.348239 -0.344255 -0.171626 -0.422722 0.559299 0.347766 0.637847 0.689239 -0.297006 -0.285553 0.004765 0.000877 -0.012692 -0.132522 -0.567280 0.284302 -0.144975 -0.045219 -0.432633 0.398403 0.124405 0.258621 -0.727072 1.366779 -0.574624 0.00000 2.13819999e+00 6.88966443e-01 1.61306377e-01 3.98927792e+02 2.56884565e+00 3.12230155e+02 9.11921175e+00 -2.15070786e+01 2.79696282e+02 -5.3061 -0.0004 0.0002 0.0007 5.0876 8.6298 25.2786 26.8434 37.2764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2220 26.7808 37.1029 51.0289 66.4960 81.2241 97.7351 116.3802 121.9004 129.7818 157.8202 186.1725 202.6995 233.9462 238.9390 256.6276 270.0464 290.3158 309.8772 315.3768 338.6506 341.6510 367.0562 378.8575 403.4378 444.8819 458.3371 465.3536 480.4662 504.1764 516.0157 553.2456 559.2753 591.3150 598.1177 616.4574 657.5921 681.3138 686.9479 690.6187 722.1958 728.9976 736.4363 743.7449 769.8243 771.1669 790.3483 810.7561 841.1328 862.5825 863.6072 880.1492 893.4762 905.3961 915.0427 941.1389 959.7102 996.8973 1020.3922 1043.9774 1056.9733 1079.2714 1089.7572 1092.1770 1099.5923 1113.8257 1151.0174 1159.5802 1190.8369 1227.3473 1229.9235 1247.0173 1255.3162 1266.3650 1276.9177 1290.6169 1296.4374 1332.7118 1337.6062 1360.8432 1363.9172 1379.2361 1385.0796 1392.6691 1410.2210 1411.3267 1419.1412 1452.1347 1455.0584 1460.9253 1465.8328 1475.4145 1480.9683 1486.4950 1540.0918 1637.9710 1652.0249 1696.1104 1709.0929 1712.4615 1799.4642 2214.7564 3012.4311 3013.5746 3017.4899 3022.4812 3024.0738 3059.5549 3060.5662 3070.8821 3075.0838 3075.9446 3115.1522 3154.8345 3212.6962 3219.0483 3439.8391 5.7985 5.5926 6.5290 5.0151 6.0513 11.9388 3.6616 3.8408 4.6883 7.9763 3.4971 7.9182 5.6114 4.8805 5.5296 3.8840 4.7882 1.9690 5.5071 8.5645 6.8538 5.2918 7.1067 3.6624 3.8220 3.2821 5.8146 3.3967 3.2695 5.0105 6.6733 2.7773 5.6110 6.5397 6.8280 4.2411 7.6216 6.1528 1.2696 7.9697 3.5045 1.2926 5.4861 6.3228 4.2456 4.3194 5.3749 4.9507 1.8331 1.8241 2.2786 2.5914 1.6239 2.3516 1.5926 4.6658 2.3894 4.8034 2.2823 3.3413 2.7840 4.1958 2.5024 3.6392 2.2079 7.7656 1.1434 2.4680 1.4494 2.5051 3.0422 1.8200 1.2749 1.2317 1.4004 1.2253 2.1937 6.3246 3.2008 1.4443 1.3429 1.6183 1.5945 1.5288 3.3292 3.0988 4.6803 1.1090 1.0817 1.1189 1.3172 3.3448 1.0946 1.0935 3.8750 10.5025 7.4288 10.4638 9.1906 13.0733 12.9561 5.7773 1.0702 1.0707 1.0658 1.0699 1.0620 1.0918 1.0932 1.0623 1.0950 1.1038 1.1021 1.0963 1.0937 1.0923 1.1684 0.0022 0.0024 0.0053 0.0077 0.0158 0.0464 0.0206 0.0306 0.0410 0.0792 0.0513 0.1617 0.1358 0.1574 0.1860 0.1507 0.2057 0.0978 0.3116 0.5019 0.4631 0.3639 0.5641 0.3097 0.3665 0.3827 0.7197 0.4334 0.4447 0.7504 1.0469 0.5009 1.0341 1.3472 1.4392 0.9496 1.9418 1.6827 0.3530 2.2396 1.0769 0.4047 1.7530 2.0607 1.4824 1.5135 1.9781 1.9173 0.7641 0.7997 1.0013 1.1827 0.7638 1.1358 0.7857 2.4349 1.2966 2.8125 1.4001 2.1456 1.8325 2.8795 1.7509 2.5577 1.5729 5.6762 0.8925 1.9552 1.2110 2.2233 2.7114 1.6675 1.1836 1.1638 1.3453 1.2025 2.1723 6.6184 3.3742 1.5759 1.4719 1.8138 1.8022 1.7470 3.9008 3.6366 5.5536 1.3778 1.3493 1.4070 1.6676 4.2898 1.4145 1.4236 5.4152 16.6017 11.9454 17.7357 15.8171 22.5880 24.7179 16.6965 5.7223 5.7289 5.7176 5.7586 5.7222 6.0217 6.0335 5.9021 6.1006 6.1533 6.3013 6.4286 6.6507 6.6689 8.1454 0.2547 0.8875 0.2752 0.3008 0.4590 6.7461 0.3770 1.5820 1.0772 11.0552 13.6902 0.6058 5.8275 2.0101 2.8731 2.8129 7.9477 1.4502 2.0874 12.4324 5.1857 19.0294 0.6654 12.7269 9.3100 3.4867 2.4448 8.2513 9.0716 7.9721 11.9037 6.7647 44.0712 60.7137 26.7480 15.8022 8.7896 36.6639 72.3314 4.6848 9.0420 59.4523 64.5135 12.2421 31.1767 6.1721 3.0760 9.1402 1.6548 8.6727 3.6489 103.4168 14.3985 59.0296 4.9140 15.9543 3.7275 4.4533 4.2722 65.8099 27.9026 106.6464 37.6172 31.3097 23.4363 112.0252 8.4943 289.3296 2.6660 102.8078 5.1252 27.2784 5.0056 71.5406 75.3608 15.1221 416.0063 49.1798 41.7459 0.5298 1.3628 36.7312 41.0907 107.2848 715.0358 14.4973 137.1726 0.2222 40.4743 56.2156 7.4441 164.6391 11.3772 2.9465 560.2582 58.5725 96.3688 922.9464 29.1588 1768.6519 34.2579 0.2143 11.3985 11.6491 19.9763 35.9736 63.0131 50.6870 1.0527 5.5367 74.7571 61.4802 2.1248 4.1145 3.6491 1.4852 132.0131 0.04 0.08 -0.02 0.08 -0.15 -0.11 -0.07 0.21 0.10 0.02 -0.00 -0.08 -0.04 -0.04 0.02 -0.01 0.08 0.02 -0.03 0.01 0.01 0.04 -0.06 -0.04 -0.01 0.05 0.03 0.08 -0.18 -0.09 -0.02 0.08 0.06 0.06 -0.19 -0.04 0.04 -0.03 -0.04 0.04 -0.05 -0.05 -0.03 0.13 0.06 -0.00 0.06 -0.00 -0.02 0.05 0.00 -0.01 0.02 -0.01 0.02 0.06 -0.03 0.01 0.02 -0.05 0.03 0.03 -0.06 -0.02 -0.03 -0.01 -0.01 -0.04 -0.07 -0.05 0.03 0.09 -0.08 -0.03 0.14 -0.11 -0.09 0.19 0.09 -0.29 -0.07 0.14 -0.17 -0.20 -0.03 0.20 0.03 -0.07 0.05 0.17 0.01 -0.24 0.07 0.10 -0.27 -0.10 0.08 0.03 -0.15 0.02 -0.03 -0.00 -0.03 0.05 0.03 0.05 0.03 -0.08 -0.02 -0.08 -0.07 0.00 -0.05 -0.10 -0.04 0.08 0.10 -0.05 0.04 0.11 -0.13 -0.13 0.23 -0.06 -0.08 -0.05 0.03 -0.16 -0.12 -0.05 0.04 0.00 -0.03 0.02 0.00 0.05 0.06 0.08 0.00 -0.09 -0.08 0.03 0.01 0.01 -0.02 -0.02 -0.02 -0.04 0.05 0.02 -0.02 0.01 -0.00 -0.08 0.17 0.09 -0.03 0.13 0.09 -0.12 0.21 0.09 0.01 -0.10 -0.08 -0.03 0.01 -0.02 -0.00 -0.07 -0.07 0.02 -0.05 -0.05 0.01 -0.01 -0.02 -0.03 -0.06 -0.05 -0.02 -0.01 -0.02 -0.04 -0.03 -0.03 0.03 0.04 0.04 -0.00 0.04 0.02 0.06 0.01 0.04 0.16 -0.04 0.04 0.24 -0.09 0.04 0.05 -0.06 0.01 -0.09 0.00 -0.08 -0.15 0.20 0.07 -0.01 0.19 0.16 0.05 0.13 0.17 -0.06 0.16 0.10 -0.21 0.21 0.02 -0.13 0.30 0.16 0.05 -0.05 -0.06 -0.07 -0.02 -0.02 0.01 0.02 0.02 -0.01 0.07 0.03 0.02 0.01 -0.00 0.06 0.06 0.10 0.32 -0.13 0.04 0.03 0.05 -0.19 0.10 0.02 -0.06 -0.10 0.02 -0.04 0.01 -0.02 0.09 -0.01 -0.06 0.22 0.00 0.03 -0.07 -0.03 -0.02 0.06 0.04 -0.01 0.02 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octa #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 flumioxazin CONF1 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 19 16 16 16 16 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 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 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 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2267.7112931587 41 41 41 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 -0.0435691166 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.359225 0.000000 3.093945 4.581206 0.000000 4.726962 6.397037 6.374899 0.000000 7.549741 7.474647 8.202126 3.554672 0.000000 2.767466 2.325993 2.324389 5.561690 7.159492 0.000000 5.541834 5.250300 6.170740 2.760462 2.284098 4.906039 0.000000 4.568634 2.438686 3.477213 7.815175 9.100931 2.321239 6.848045 0.000000 4.253719 3.477473 2.439197 7.810430 9.284840 2.321296 7.071222 1.341028 0.000000 5.910254 3.135848 4.882213 9.136584 10.237542 3.765425 8.009961 1.490484 2.513728 0.000000 5.357641 4.881948 3.137261 9.127259 10.599521 3.765360 8.433896 2.513569 1.490353 3.055278 0.000000 6.593985 4.584560 5.215992 10.265008 11.529853 4.735818 9.295826 2.478090 2.818824 1.540624 2.550131 0.000000 6.619294 5.211869 4.581511 10.260056 11.466748 4.733971 9.291869 2.818496 2.477469 2.550803 1.540505 1.538090 0.000000 3.792749 1.212683 3.464855 6.480490 7.777403 1.407355 5.504696 1.490757 2.303837 2.657690 3.753839 3.909379 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0.4157209 0.1133445 0.0994710 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= 662 RedAO= T EigKep= 1.60D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.60D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65753721798 -1243.65753722 1 1.238734545576e+03 -7.440300388894e+03 2.690234989519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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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2.39107 2.39601 2.40957 2.44269 2.45514 2.45934 2.47758 2.50181 2.50720 2.50995 2.54084 2.54960 2.55282 2.56468 2.58541 2.58884 2.59853 2.62574 2.63381 2.64422 2.65929 2.66262 2.67291 2.68691 2.68889 2.69799 2.70004 2.70343 2.71445 2.72312 2.73001 2.73960 2.74345 2.75873 2.76907 2.77060 2.78815 2.78978 2.80268 2.80477 2.81635 2.82110 2.82902 2.83644 2.84205 2.85541 2.87003 2.87129 2.88152 2.88614 2.89564 2.91076 2.91289 2.91640 2.92635 2.93494 2.94449 2.94606 2.95126 2.96045 2.97748 2.97889 2.99543 3.00518 3.01964 3.02876 3.04916 3.08074 3.08964 3.09353 3.10735 3.12570 3.14582 3.16238 3.18315 3.19594 3.21311 3.25211 3.25918 3.28272 3.30879 3.32704 3.33522 3.34825 3.35479 3.35697 3.39717 3.40226 3.41298 3.42321 3.45329 3.47505 3.48789 3.51527 3.53657 3.54721 3.55245 3.57254 3.58448 3.62123 3.67153 3.73545 3.74125 3.77471 3.77760 3.80273 3.83212 3.83403 3.84659 3.85832 3.86202 3.88978 3.89895 3.92093 3.95769 3.96641 3.97445 4.00318 4.03277 4.07849 4.11560 4.13888 4.15637 4.15963 4.16898 4.20140 4.21881 4.23555 4.26969 4.31119 4.48478 4.85522 4.86050 4.88608 4.99642 5.03503 5.06858 5.06989 5.08410 5.08887 5.10961 5.21842 5.26337 5.29477 5.39027 5.74921 5.75467 5.80173 5.80873 6.35031 6.48622 6.77116 23.56068 23.56708 23.67475 23.83091 23.84152 23.85540 23.86326 23.88654 23.91516 23.92165 23.93240 23.93304 23.95014 23.95672 24.02168 24.08493 24.16289 24.20238 25.13347 35.56654 35.59595 49.93830 50.00056 50.01271 50.06758 66.80681 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 F O O O O 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 H -0.165884 -0.348240 -0.344255 -0.171627 -0.422722 0.559298 0.347765 0.637847 0.689239 -0.691151 -0.680989 -0.330903 -0.333693 -0.012692 -0.132522 -0.567280 0.091573 -0.144975 -0.045219 -0.432634 0.218606 0.124405 -0.180260 -1.218050 1.366780 -0.778386 0.194295 0.199850 0.193556 0.201880 0.170185 0.165483 0.169042 0.165528 0.192729 0.179798 0.223184 0.215697 0.251331 0.239647 0.203762 -0.00000 5.4348 1.7512 0.4100 5.7246 -138.3998 -149.8337 -156.3348 19.7020 -0.9623 5.5020 9.7897 -1.6443 -8.1454 19.7020 -0.9623 5.5020 327.8502 -3.2095 10.1776 2.9873 -76.7233 -1.7715 -23.5433 16.2512 7.3269 24.1751 -11166.5167 -2354.8887 -954.9512 678.0562 30.2782 72.8005 80.9942 -15.8304 74.0381 -2317.7021 -1923.1622 -497.1973 -105.1354 -22.7963 -17.3733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-09T00:00:00.000 0 Wavefunction flumioxazin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.6575372 RMSD=3.833e-09 Dipole=2.1423777,0.667327,0.1936167 Quadrupole=7.2819017,-2.2323273,-5.0495745,14.7412818,0.7635998,4.2114543 PG=C01 [X(C19H15F1N2O4)] 0 0.614789473 -2.9665642596 -0.6581953707 0 1.5201415116 1.0731821993 -2.0233432294 0 2.0316984643 -1.5485528841 1.6985197323 0 -3.9652243932 -1.8162741543 -0.4473077243 0 -5.560290115 1.2547821927 0.365141521 0 1.394277533 -0.352742485 -0.1900021438 0 -3.3600514096 0.8544713692 -0.0994057954 0 3.4631763557 0.6052796385 -0.6258914549 0 3.6146986114 -0.1660359925 0.4606025196 0 4.5452121825 1.4052086811 -1.2668710184 0 4.8844876547 -0.3329552942 1.2227881353 0 5.9143841363 0.9565661361 -0.7213355585 0 5.8873257744 0.7587740513 0.8037442654 0 2.0461107337 0.5202076423 -1.0809122371 0 2.3054547698 -0.8017800331 0.783896014 0 0.0261438415 -0.7114424499 -0.2516538981 0 -0.9695896467 0.2530024779 -0.0909521748 0 -2.3133524722 -0.0998874309 -0.1702438365 0 -0.3477038461 -2.0311049213 -0.4780340244 0 -2.6534082049 -1.4496634309 -0.3609069812 0 -1.6740107131 -2.4203649104 -0.5177793491 0 -4.6365510252 0.4663068422 0.2017959317 0 -4.8434029029 -1.0263442099 0.3668259003 0 -3.0753175347 2.290576194 -0.252334899 0 -2.6399402457 2.9253871823 0.9918418879 0 -2.2777337322 3.4431770345 2.0146474502 0 4.4963499106 1.2985857115 -2.3550694577 0 4.3725179966 2.4687140498 -1.0576230139 0 4.6838089539 -0.2978465073 2.2981710436 0 5.2907504361 -1.3324847559 1.0218039396 0 6.1952244427 0.0112108619 -1.2000392091 0 6.6759329719 1.6918176021 -0.9934102507 0 5.6051809996 1.7035791169 1.2829983001 0 6.8845912507 0.5000971025 1.1685762257 0 -0.6665660616 1.2743206948 0.0923554861 0 -1.9465053045 -3.4556373049 -0.6771627658 0 -4.7027986205 -1.281571615 1.4251264678 0 -5.8588289571 -1.2738386616 0.0664353613 0 -2.3181804202 2.4108678808 -1.0298294948 0 -3.9881983785 2.7680363605 -0.6095753065 0 -1.9615023532 3.9033140433 2.9233847149 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6148,-2.9666,-.6582;1.5201,1.0732,-2.0233;2.0317,-1.5486,1.6985;-3.9652,-1.8163,-.4473;-5.5603,1.2548,.3651;1.3943,-.3527,-.19;-3.3601,.8545,-.0994;3.4632,.6053,-.6259;3.6147,-.166,.4606;4.5452,1.4052,-1.2669;4.8845,-.333,1.2228;5.9144,.9566,-.7213;5.8873,.7588,.8037;2.0461,.5202,-1.0809;2.3055,-.8018,.7839;.0261,-.7114,-.2517;-.9696,.253,-.091;-2.3134,-.0999,-.1702;-.3477,-2.0311,-.478;-2.6534,-1.4497,-.3609;-1.674,-2.4204,-.5178;-4.6366,.4663,.2018;-4.8434,-1.0263,.3668;-3.0753,2.2906,-.2523;-2.6399,2.9254,.9918;-2.2777,3.4432,2.0146;4.4963,1.2986,-2.3551;4.3725,2.4687,-1.0576;4.6838,-.2978,2.2982;5.2908,-1.3325,1.0218;6.1952,.0112,-1.2;6.6759,1.6918,-.9934;5.6052,1.7036,1.283;6.8846,.5001,1.1686;-.6666,1.2743,.0924;-1.9465,-3.4556,-.6772;-4.7028,-1.2816,1.4251;-5.8588,-1.2738,.0664;-2.3182,2.4109,-1.0298;-3.9882,2.768,-.6096;-1.9615,3.9033,2.9234; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octa #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 flumioxazin CONF1 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 19 16 16 16 16 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 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 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 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2267.7112931587 41 41 41 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 -0.0435691166 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.359225 0.000000 3.093945 4.581206 0.000000 4.726962 6.397037 6.374899 0.000000 7.549741 7.474647 8.202126 3.554672 0.000000 2.767466 2.325993 2.324389 5.561690 7.159492 0.000000 5.541834 5.250300 6.170740 2.760462 2.284098 4.906039 0.000000 4.568634 2.438686 3.477213 7.815175 9.100931 2.321239 6.848045 0.000000 4.253719 3.477473 2.439197 7.810430 9.284840 2.321296 7.071222 1.341028 0.000000 5.910254 3.135848 4.882213 9.136584 10.237542 3.765425 8.009961 1.490484 2.513728 0.000000 5.357641 4.881948 3.137261 9.127259 10.599521 3.765360 8.433896 2.513569 1.490353 3.055278 0.000000 6.593985 4.584560 5.215992 10.265008 11.529853 4.735818 9.295826 2.478090 2.818824 1.540624 2.550131 0.000000 6.619294 5.211869 4.581511 10.260056 11.466748 4.733971 9.291869 2.818496 2.477469 2.550803 1.540505 1.538090 0.000000 3.792749 1.212683 3.464855 6.480490 7.777403 1.407355 5.504696 1.490757 2.303837 2.657690 3.753839 3.909379 4.285298 0.000000 3.102300 3.465948 1.212084 6.470431 8.140930 1.407251 5.968363 2.303831 1.490909 3.754059 2.657787 4.287409 3.907112 2.300526 0.000000 2.365873 2.925029 2.919962 4.146077 5.954387 1.415718 3.733843 3.699595 3.698987 5.092431 5.091241 6.137933 6.134236 2.506970 2.505151 0.000000 3.632855 3.256623 3.931354 3.658240 4.720817 2.442254 2.464984 4.478803 4.636324 5.755294 6.028224 6.948488 6.933511 3.185258 3.550189 1.395516 0.000000 4.126736 4.416531 4.946754 2.398214 3.558704 3.716295 1.418237 5.837222 5.961890 7.106885 7.335105 8.313570 8.302835 4.496527 4.768272 2.419477 1.391588 0.000000 1.354229 3.938709 3.260644 3.624024 6.219249 2.436055 4.188573 4.636291 4.478856 6.030849 5.757807 6.942559 6.949962 3.550071 3.184801 1.390151 2.398692 2.772744 0.000000 3.615313 5.152374 5.118715 1.364819 4.036228 4.197166 2.424204 6.457988 6.450716 7.796871 7.782994 8.906566 8.898188 5.146288 5.130365 2.781529 2.409812 1.404950 2.380770 0.000000 2.357256 4.967313 4.405033 2.370559 5.421201 3.714417 3.707064 5.962961 5.831782 7.339951 7.099349 8.308359 8.308258 4.775289 4.488911 2.425235 2.797371 2.431903 1.382821 1.387836 0.000000 6.332517 6.574527 7.124984 2.466210 1.225426 6.098790 1.367789 8.143093 8.279490 9.345763 9.608924 10.602583 10.545135 6.804867 7.080842 4.830469 3.684807 2.419967 5.009336 2.814326 4.198489 0.000000 5.882770 7.114465 7.022331 1.434573 2.391123 6.298607 2.440322 8.523318 8.502259 9.835014 9.790062 10.992998 10.886968 7.207855 7.164534 4.918757 4.105206 2.747348 4.683443 2.346246 3.573635 1.515925 0.000000 6.435770 5.073141 6.680296 4.206681 2.762107 5.193101 1.472025 6.762520 7.162370 7.738581 8.509842 9.100235 9.153726 5.481767 6.291991 4.316385 2.934594 2.510308 5.115442 3.765526 4.922102 2.443695 3.809389 0.000000 6.930439 5.461528 6.506900 5.129413 3.422297 5.330835 2.449097 6.726663 6.997115 7.683693 8.202874 8.943584 8.800219 5.660413 6.196124 4.677693 3.332290 3.257206 5.655236 4.579430 5.638177 3.264614 4.567502 1.463050 0.000000 7.523002 6.028773 6.602160 6.047369 4.276110 5.723037 3.513123 6.927060 7.082530 7.840553 8.135332 8.987749 8.679891 6.068103 6.367105 5.263538 4.040050 4.162730 6.317139 5.451998 6.415512 4.208587 5.410600 2.665303 1.202261 0.000000 6.011439 3.003109 5.532837 9.216298 10.418132 4.127621 8.185860 2.130300 3.294000 1.094501 3.951410 2.190179 3.493467 2.869324 4.366310 5.333602 6.007992 7.287060 6.170491 7.915087 7.435024 9.520511 10.002250 7.920586 8.048288 8.341577 0.000000 6.619843 3.319063 5.405015 9.394230 10.107352 4.193244 7.957172 2.117943 3.133880 1.097566 3.648526 2.185642 2.946731 3.034698 4.284866 5.445544 5.863612 7.217064 6.547121 8.074821 7.794552 9.314456 9.958799 7.493362 7.320070 7.390147 1.751543 0.000000 5.693775 5.528471 2.992915 9.200492 10.539868 4.124929 8.472302 3.294802 2.130030 3.953370 1.094510 3.493607 2.190482 4.364043 2.864183 5.326022 6.162164 7.422434 6.002301 7.888735 7.270250 9.583727 9.748260 8.567909 8.107591 7.908143 4.923046 4.360288 0.000000 5.230413 5.410882 3.335573 9.384317 11.174535 4.196531 8.993123 3.132069 2.117711 3.645384 1.097499 2.944012 2.185593 4.287373 3.041420 5.451924 6.553156 7.795040 5.876202 8.064445 7.215379 10.122222 10.159911 9.205493 9.001457 9.004146 4.353950 4.429027 1.751561 0.000000 6.348385 4.864362 5.307491 10.350895 11.924277 4.919525 9.655350 2.854234 3.073802 2.161073 2.776072 1.096232 2.160741 4.181915 4.441538 6.283249 7.254178 8.571389 6.892188 9.007585 8.264557 10.931588 11.197450 9.593571 9.558080 9.690388 2.424377 3.062983 3.823267 2.749578 0.000000 7.651820 5.293926 6.270200 11.217806 12.319165 5.720278 10.110459 3.411369 3.864832 2.167232 3.495786 1.092967 2.173071 4.776566 5.336471 7.109540 7.831899 9.202992 7.966005 9.864359 9.319755 11.441271 11.913595 9.797683 9.604604 9.606447 2.599871 2.431751 4.331493 3.889245 1.760175 0.000000 7.105102 5.293094 4.849618 10.342920 11.212120 4.912219 9.110841 3.072183 2.851985 2.777479 2.161133 2.161247 1.096333 4.433444 4.173023 6.270019 6.871646 8.250308 7.244718 8.991644 8.557824 10.372701 10.838116 8.834753 8.340240 8.105668 3.824796 2.753797 2.425944 3.063458 3.062309 2.515688 0.000000 7.393595 6.268500 5.294183 11.211385 12.493604 5.719844 10.328895 3.864875 3.411328 3.496187 2.167332 2.172886 1.092957 5.335869 4.776123 7.107966 7.958368 9.314214 7.837372 9.854660 9.199052 11.561683 11.854057 10.218835 9.830054 9.660526 4.330977 3.891263 2.599258 2.433152 2.514871 2.477483 1.760214 0.000000 4.493362 3.049316 4.222441 4.552380 4.901360 2.640859 2.732748 4.244793 4.532048 5.387695 5.888583 6.638672 6.612515 3.050223 3.690709 2.131067 1.080979 2.160859 3.369400 3.401923 3.877875 4.052856 4.776438 2.636981 2.725675 3.315872 5.713683 5.304846 5.996986 6.568784 7.095766 7.434076 6.398180 7.666658 0.000000 2.607639 5.860038 5.010683 2.610665 6.027760 4.585424 4.572631 6.764490 6.560715 8.131296 7.747478 9.014603 9.017941 5.649012 5.220806 3.406319 3.879693 3.413591 2.150607 2.150270 1.082333 4.836379 3.922167 5.871428 6.632036 7.412772 8.180977 8.670222 7.923719 7.731244 8.864547 10.047027 9.353487 9.851033 4.960132 0.000000 5.954509 7.494117 6.745330 2.082290 2.879575 6.375398 2.947855 8.628443 8.447218 9.999567 9.636227 11.060792 10.802771 7.421214 7.053864 5.049707 4.311643 3.106612 4.811514 2.723632 3.774293 2.134480 1.097684 4.268818 4.705489 5.343381 10.274796 10.128675 9.478308 10.001814 11.284046 12.006910 10.732463 11.726371 4.959842 4.091862 0.000000 6.730390 8.020280 8.062232 2.035659 2.563645 7.315855 3.286502 9.534683 9.546220 10.825852 10.846256 12.008490 11.943504 8.186762 8.209331 5.920336 5.124517 3.742270 5.589490 3.238558 4.378188 2.130820 1.087464 4.533719 5.371324 6.234582 10.941242 10.952199 10.820371 11.190589 12.188335 12.924343 11.906661 12.913416 5.783890 4.540866 1.783958 0.000000 6.136546 4.184398 6.484007 4.573928 3.713994 4.703743 2.091304 6.070206 6.637837 6.940727 8.030024 8.365721 8.568649 4.756495 5.915125 3.981235 2.712300 2.653828 4.890642 3.932370 4.900812 3.266965 4.487964 1.091890 2.110785 3.214986 7.030737 6.691006 8.212221 8.724547 8.846773 9.022884 8.284267 9.652722 2.297579 5.888837 5.034612 5.226380 0.000000 7.353605 5.934061 7.758827 4.587239 2.389871 6.235892 2.077636 7.758915 8.219374 8.666512 9.575921 10.067525 10.176472 6.456607 7.368543 5.324455 3.963126 3.350091 6.025136 4.430857 5.681848 2.525202 4.010244 1.090385 2.099309 3.204380 8.785989 8.378062 9.646675 10.274948 10.566496 10.725170 9.836048 11.248241 3.709061 6.550358 4.588027 4.504776 1.758733 0.000000 8.164571 6.678444 6.867955 6.934707 5.148845 6.250476 4.515379 7.273344 7.329319 8.132411 8.228340 9.164982 8.716944 6.598543 6.702406 5.943701 4.836827 5.071485 7.027896 6.318202 7.205080 5.135752 6.256427 3.731850 2.268805 1.066551 8.737880 7.617500 7.886749 9.144658 9.933946 9.738444 8.048876 9.639223 4.074702 8.192578 6.053307 7.081965 4.240580 4.228257 0.000000 C19H15FN2O4 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5697,-3.0563,-.2644;1.5117,.791,-2.0848;1.9336,-1.3627,1.9365;-4.0124,-1.8958,-.2995;-5.6218,1.2484,.1001;1.3416,-.4039,-.0965;-3.412,.7983,-.2619;3.4213,.4977,-.5967;3.5466,-.1369,.578;4.5189,1.2162,-1.3042;4.7982,-.209,1.3839;5.8745,.8386,-.6771;5.8119,.8258,.8597;2.015,.3563,-1.0708;2.2294,-.7311,.9452;-.0252,-.7695,-.1461;-1.0231,.2058,-.1258;-2.3652,-.156,-.1931;-.3955,-2.1074,-.2205;-2.7025,-1.5195,-.2276;-1.721,-2.5005,-.2437;-4.6956,.4474,.0543;-4.9082,-1.0148,.393;-3.1219,2.206,-.58;-2.7146,2.9867,.5884;-2.3754,3.6244,1.5495;4.4951,.9792,-2.3724;4.3428,2.2969,-1.2286;4.5728,-.0449,2.4423;5.2077,-1.2248,1.3142;6.1651,-.1572,-1.0318;6.6431,1.5368,-1.018;5.52,1.8211,1.215;6.8001,.6145,1.276;-.7231,1.2422,-.0599;-1.9911,-3.5479,-.2835;-4.7924,-1.1405,1.4773;-5.9167,-1.2982,.1013;-2.3468,2.2329,-1.3487;-4.0256,2.6356,-1.0132;-2.0797,4.1911,2.4032; 0.4157209 0.1133445 0.0994710 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= 662 RedAO= T EigKep= 1.60D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.60D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65753721797 -1243.65753722 1 1.238734545576e+03 -7.440300388894e+03 2.690234989519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.0079 412.20 0.0000 0.000 92 93 0.69637 -1243.54700049 2 Singlet-A 3.6645 338.34 0.0049 0.000 90 93 -0.19730 91 93 0.66697 3 Singlet-A 3.7795 328.05 0.0017 0.000 87 93 0.11277 88 93 0.49072 89 93 0.37486 90 93 -0.30140 4 Singlet-A 4.1297 300.22 0.0268 0.000 88 93 0.29150 89 93 0.10157 90 93 0.58186 91 93 0.19368 5 Singlet-A 4.4443 278.98 0.0006 0.000 81 93 0.11962 84 93 0.66119 85 93 0.10956 89 93 0.11914 6 Singlet-A 4.5699 271.30 0.1603 0.000 91 94 -0.13072 91 95 -0.20092 92 94 0.61749 92 95 -0.20665 7 Singlet-A 4.6871 264.52 0.0036 0.000 84 93 -0.13448 88 93 -0.37157 89 93 0.57154 8 Singlet-A 4.7635 260.28 0.0002 0.000 87 93 0.69287 88 93 -0.12804 9 Singlet-A 4.7720 259.82 0.0608 0.000 91 94 0.11558 92 94 0.24441 92 95 0.63986 10 Singlet-A 5.0700 244.55 0.0012 0.000 86 93 0.70320 PT18104.100S 2023-03-10T00:12:48.000 -24.70686 -19.17689 -19.13959 -19.13890 -19.12015 -14.38449 -14.37757 -10.31096 -10.31011 -10.30088 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1.38557 1.39484 1.40168 1.40745 1.42143 1.43146 1.45193 1.46035 1.46970 1.47731 1.48361 1.49142 1.50852 1.51222 1.51693 1.52843 1.53394 1.54083 1.54933 1.55510 1.56002 1.56584 1.57734 1.58187 1.58559 1.59126 1.59747 1.61179 1.61428 1.62675 1.63168 1.63707 1.64338 1.64431 1.65009 1.65958 1.66989 1.67058 1.68156 1.68463 1.69404 1.69894 1.70899 1.71799 1.72365 1.72779 1.73844 1.74431 1.74574 1.75797 1.76574 1.77610 1.77949 1.78679 1.78726 1.80093 1.80500 1.80963 1.81715 1.82884 1.84312 1.85236 1.87409 1.87908 1.88513 1.88974 1.90401 1.92734 1.93261 1.93725 1.94608 1.95745 1.96610 1.97506 1.98878 1.99954 2.00247 2.01321 2.02395 2.02957 2.04230 2.04912 2.06722 2.07964 2.08972 2.10225 2.10932 2.13257 2.13483 2.13797 2.16001 2.16820 2.17419 2.19401 2.19638 2.22035 2.22847 2.24046 2.24975 2.25568 2.26781 2.27395 2.30790 2.31858 2.32879 2.34256 2.34359 2.34769 2.39107 2.39601 2.40957 2.44269 2.45514 2.45934 2.47758 2.50181 2.50720 2.50995 2.54084 2.54960 2.55282 2.56468 2.58541 2.58884 2.59853 2.62574 2.63381 2.64422 2.65929 2.66262 2.67291 2.68691 2.68889 2.69799 2.70004 2.70343 2.71445 2.72312 2.73001 2.73960 2.74345 2.75873 2.76907 2.77060 2.78815 2.78978 2.80268 2.80477 2.81635 2.82110 2.82902 2.83644 2.84205 2.85541 2.87003 2.87129 2.88152 2.88614 2.89564 2.91076 2.91289 2.91640 2.92635 2.93494 2.94449 2.94606 2.95126 2.96045 2.97748 2.97889 2.99543 3.00518 3.01964 3.02876 3.04916 3.08074 3.08964 3.09353 3.10735 3.12570 3.14582 3.16238 3.18315 3.19594 3.21311 3.25211 3.25918 3.28272 3.30879 3.32704 3.33522 3.34825 3.35479 3.35697 3.39717 3.40226 3.41298 3.42321 3.45329 3.47505 3.48789 3.51527 3.53657 3.54721 3.55245 3.57254 3.58448 3.62123 3.67153 3.73545 3.74125 3.77471 3.77760 3.80273 3.83212 3.83403 3.84659 3.85832 3.86202 3.88978 3.89895 3.92093 3.95769 3.96641 3.97445 4.00318 4.03277 4.07849 4.11560 4.13888 4.15637 4.15963 4.16898 4.20140 4.21881 4.23555 4.26969 4.31119 4.48478 4.85522 4.86050 4.88608 4.99642 5.03503 5.06858 5.06989 5.08410 5.08887 5.10961 5.21842 5.26337 5.29477 5.39027 5.74921 5.75467 5.80173 5.80873 6.35031 6.48622 6.77116 23.56068 23.56708 23.67475 23.83091 23.84152 23.85540 23.86326 23.88654 23.91516 23.92165 23.93240 23.93304 23.95014 23.95672 24.02168 24.08493 24.16289 24.20238 25.13347 35.56654 35.59595 49.93830 50.00056 50.01271 50.06758 66.80681 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 F O O O O 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 H -0.165884 -0.348240 -0.344255 -0.171627 -0.422722 0.559298 0.347765 0.637847 0.689239 -0.691151 -0.680989 -0.330903 -0.333693 -0.012692 -0.132522 -0.567280 0.091573 -0.144975 -0.045219 -0.432634 0.218606 0.124405 -0.180260 -1.218050 1.366780 -0.778386 0.194295 0.199850 0.193556 0.201880 0.170185 0.165483 0.169042 0.165528 0.192729 0.179798 0.223184 0.215697 0.251331 0.239647 0.203762 -0.00000 5.4348 1.7512 0.4100 5.7246 -138.3998 -149.8337 -156.3348 19.7020 -0.9623 5.5020 9.7897 -1.6443 -8.1454 19.7020 -0.9623 5.5020 327.8502 -3.2095 10.1776 2.9873 -76.7233 -1.7715 -23.5433 16.2512 7.3269 24.1751 -11166.5167 -2354.8887 -954.9512 678.0562 30.2782 72.8005 80.9942 -15.8304 74.0381 -2317.7021 -1923.1622 -497.1973 -105.1354 -22.7963 -17.3733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-10T00:00:00.000 0 Electronic spectrum flumioxazin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.6575372 RMSD=3.602e-09 PG=C01 [X(C19H15F1N2O4)] 0 0.614789473 -2.9665642596 -0.6581953707 0 1.5201415116 1.0731821993 -2.0233432294 0 2.0316984643 -1.5485528841 1.6985197323 0 -3.9652243932 -1.8162741543 -0.4473077243 0 -5.560290115 1.2547821927 0.365141521 0 1.394277533 -0.352742485 -0.1900021438 0 -3.3600514096 0.8544713692 -0.0994057954 0 3.4631763557 0.6052796385 -0.6258914549 0 3.6146986114 -0.1660359925 0.4606025196 0 4.5452121825 1.4052086811 -1.2668710184 0 4.8844876547 -0.3329552942 1.2227881353 0 5.9143841363 0.9565661361 -0.7213355585 0 5.8873257744 0.7587740513 0.8037442654 0 2.0461107337 0.5202076423 -1.0809122371 0 2.3054547698 -0.8017800331 0.783896014 0 0.0261438415 -0.7114424499 -0.2516538981 0 -0.9695896467 0.2530024779 -0.0909521748 0 -2.3133524722 -0.0998874309 -0.1702438365 0 -0.3477038461 -2.0311049213 -0.4780340244 0 -2.6534082049 -1.4496634309 -0.3609069812 0 -1.6740107131 -2.4203649104 -0.5177793491 0 -4.6365510252 0.4663068422 0.2017959317 0 -4.8434029029 -1.0263442099 0.3668259003 0 -3.0753175347 2.290576194 -0.252334899 0 -2.6399402457 2.9253871823 0.9918418879 0 -2.2777337322 3.4431770345 2.0146474502 0 4.4963499106 1.2985857115 -2.3550694577 0 4.3725179966 2.4687140498 -1.0576230139 0 4.6838089539 -0.2978465073 2.2981710436 0 5.2907504361 -1.3324847559 1.0218039396 0 6.1952244427 0.0112108619 -1.2000392091 0 6.6759329719 1.6918176021 -0.9934102507 0 5.6051809996 1.7035791169 1.2829983001 0 6.8845912507 0.5000971025 1.1685762257 0 -0.6665660616 1.2743206948 0.0923554861 0 -1.9465053045 -3.4556373049 -0.6771627658 0 -4.7027986205 -1.281571615 1.4251264678 0 -5.8588289571 -1.2738386616 0.0664353613 0 -2.3181804202 2.4108678808 -1.0298294948 0 -3.9881983785 2.7680363605 -0.6095753065 0 -1.9615023532 3.9033140433 2.9233847149 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6148,-2.9666,-.6582;1.5201,1.0732,-2.0233;2.0317,-1.5486,1.6985;-3.9652,-1.8163,-.4473;-5.5603,1.2548,.3651;1.3943,-.3527,-.19;-3.3601,.8545,-.0994;3.4632,.6053,-.6259;3.6147,-.166,.4606;4.5452,1.4052,-1.2669;4.8845,-.333,1.2228;5.9144,.9566,-.7213;5.8873,.7588,.8037;2.0461,.5202,-1.0809;2.3055,-.8018,.7839;.0261,-.7114,-.2517;-.9696,.253,-.091;-2.3134,-.0999,-.1702;-.3477,-2.0311,-.478;-2.6534,-1.4497,-.3609;-1.674,-2.4204,-.5178;-4.6366,.4663,.2018;-4.8434,-1.0263,.3668;-3.0753,2.2906,-.2523;-2.6399,2.9254,.9918;-2.2777,3.4432,2.0146;4.4963,1.2986,-2.3551;4.3725,2.4687,-1.0576;4.6838,-.2978,2.2982;5.2908,-1.3325,1.0218;6.1952,.0112,-1.2;6.6759,1.6918,-.9934;5.6052,1.7036,1.283;6.8846,.5001,1.1686;-.6666,1.2743,.0924;-1.9465,-3.4556,-.6772;-4.7028,-1.2816,1.4251;-5.8588,-1.2738,.0664;-2.3182,2.4109,-1.0298;-3.9882,2.768,-.6096;-1.9615,3.9033,2.9234; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octa #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 flumioxazin CONF1 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 19 16 16 16 16 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 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1 0 0 0 0 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 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1305 A 1149 A 1149 1673 1305 92 92 2267.7112931587 41 41 41 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 -0.0435691166 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.359225 0.000000 3.093945 4.581206 0.000000 4.726962 6.397037 6.374899 0.000000 7.549741 7.474647 8.202126 3.554672 0.000000 2.767466 2.325993 2.324389 5.561690 7.159492 0.000000 5.541834 5.250300 6.170740 2.760462 2.284098 4.906039 0.000000 4.568634 2.438686 3.477213 7.815175 9.100931 2.321239 6.848045 0.000000 4.253719 3.477473 2.439197 7.810430 9.284840 2.321296 7.071222 1.341028 0.000000 5.910254 3.135848 4.882213 9.136584 10.237542 3.765425 8.009961 1.490484 2.513728 0.000000 5.357641 4.881948 3.137261 9.127259 10.599521 3.765360 8.433896 2.513569 1.490353 3.055278 0.000000 6.593985 4.584560 5.215992 10.265008 11.529853 4.735818 9.295826 2.478090 2.818824 1.540624 2.550131 0.000000 6.619294 5.211869 4.581511 10.260056 11.466748 4.733971 9.291869 2.818496 2.477469 2.550803 1.540505 1.538090 0.000000 3.792749 1.212683 3.464855 6.480490 7.777403 1.407355 5.504696 1.490757 2.303837 2.657690 3.753839 3.909379 4.285298 0.000000 3.102300 3.465948 1.212084 6.470431 8.140930 1.407251 5.968363 2.303831 1.490909 3.754059 2.657787 4.287409 3.907112 2.300526 0.000000 2.365873 2.925029 2.919962 4.146077 5.954387 1.415718 3.733843 3.699595 3.698987 5.092431 5.091241 6.137933 6.134236 2.506970 2.505151 0.000000 3.632855 3.256623 3.931354 3.658240 4.720817 2.442254 2.464984 4.478803 4.636324 5.755294 6.028224 6.948488 6.933511 3.185258 3.550189 1.395516 0.000000 4.126736 4.416531 4.946754 2.398214 3.558704 3.716295 1.418237 5.837222 5.961890 7.106885 7.335105 8.313570 8.302835 4.496527 4.768272 2.419477 1.391588 0.000000 1.354229 3.938709 3.260644 3.624024 6.219249 2.436055 4.188573 4.636291 4.478856 6.030849 5.757807 6.942559 6.949962 3.550071 3.184801 1.390151 2.398692 2.772744 0.000000 3.615313 5.152374 5.118715 1.364819 4.036228 4.197166 2.424204 6.457988 6.450716 7.796871 7.782994 8.906566 8.898188 5.146288 5.130365 2.781529 2.409812 1.404950 2.380770 0.000000 2.357256 4.967313 4.405033 2.370559 5.421201 3.714417 3.707064 5.962961 5.831782 7.339951 7.099349 8.308359 8.308258 4.775289 4.488911 2.425235 2.797371 2.431903 1.382821 1.387836 0.000000 6.332517 6.574527 7.124984 2.466210 1.225426 6.098790 1.367789 8.143093 8.279490 9.345763 9.608924 10.602583 10.545135 6.804867 7.080842 4.830469 3.684807 2.419967 5.009336 2.814326 4.198489 0.000000 5.882770 7.114465 7.022331 1.434573 2.391123 6.298607 2.440322 8.523318 8.502259 9.835014 9.790062 10.992998 10.886968 7.207855 7.164534 4.918757 4.105206 2.747348 4.683443 2.346246 3.573635 1.515925 0.000000 6.435770 5.073141 6.680296 4.206681 2.762107 5.193101 1.472025 6.762520 7.162370 7.738581 8.509842 9.100235 9.153726 5.481767 6.291991 4.316385 2.934594 2.510308 5.115442 3.765526 4.922102 2.443695 3.809389 0.000000 6.930439 5.461528 6.506900 5.129413 3.422297 5.330835 2.449097 6.726663 6.997115 7.683693 8.202874 8.943584 8.800219 5.660413 6.196124 4.677693 3.332290 3.257206 5.655236 4.579430 5.638177 3.264614 4.567502 1.463050 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0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5697,-3.0563,-.2644;1.5117,.791,-2.0848;1.9336,-1.3627,1.9365;-4.0124,-1.8958,-.2995;-5.6218,1.2484,.1001;1.3416,-.4039,-.0965;-3.412,.7983,-.2619;3.4213,.4977,-.5967;3.5466,-.1369,.578;4.5189,1.2162,-1.3042;4.7982,-.209,1.3839;5.8745,.8386,-.6771;5.8119,.8258,.8597;2.015,.3563,-1.0708;2.2294,-.7311,.9452;-.0252,-.7695,-.1461;-1.0231,.2058,-.1258;-2.3652,-.156,-.1931;-.3955,-2.1074,-.2205;-2.7025,-1.5195,-.2276;-1.721,-2.5005,-.2437;-4.6956,.4474,.0543;-4.9082,-1.0148,.393;-3.1219,2.206,-.58;-2.7146,2.9867,.5884;-2.3754,3.6244,1.5495;4.4951,.9792,-2.3724;4.3428,2.2969,-1.2286;4.5728,-.0449,2.4423;5.2077,-1.2248,1.3142;6.1651,-.1572,-1.0318;6.6431,1.5368,-1.018;5.52,1.8211,1.215;6.8001,.6145,1.276;-.7231,1.2422,-.0599;-1.9911,-3.5479,-.2835;-4.7924,-1.1405,1.4773;-5.9167,-1.2982,.1013;-2.3468,2.2329,-1.3487;-4.0256,2.6356,-1.0132;-2.0797,4.1911,2.4032; 0.4157209 0.1133445 0.0994710 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= 1149 RedAO= T EigKep= 1.07D-06 NBF= 1149 NBsUse= 1143 1.00D-06 EigRej= 8.87D-07 NBFU= 1143 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= 1283 1283 1283 1283 1283 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.66148969115 -1243.74129576971 -0.079806078557 -1243.74132970838 -0.000033938672 -1243.74164341669 -0.000313708313 -1243.74172285266 -0.000079435965 -1243.74172708640 -0.000004233740 -1243.74172770895 -0.000000622549 -1243.74172773902 -0.000000030071 -1243.74172774322 -0.000000004205 -1243.74172774355 -0.000000000323 -1243.74172774341 0.000000000141 -1243.74172774 11 1.238309273214e+03 -7.440438521240e+03 2.690714203702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321192642 LenY= 11319488312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.47996 1.49052 1.49359 1.50247 1.50815 1.50930 1.51709 1.51956 1.52298 1.52825 1.53028 1.53511 1.54213 1.54853 1.54879 1.55217 1.55919 1.56056 1.56797 1.56942 1.57368 1.57699 1.58356 1.59065 1.59485 1.59754 1.60165 1.60800 1.61542 1.61763 1.62446 1.63329 1.63939 1.65096 1.65313 1.66021 1.66435 1.66921 1.67411 1.68384 1.69012 1.69348 1.69867 1.70667 1.71556 1.72319 1.73607 1.73700 1.74840 1.75523 1.76136 1.76724 1.78045 1.78531 1.79022 1.79417 1.79864 1.80535 1.80840 1.81713 1.82765 1.83096 1.83588 1.84620 1.85689 1.86429 1.87683 1.88182 1.89120 1.89885 1.90173 1.91401 1.91789 1.92703 1.93448 1.93851 1.94322 1.94691 1.95731 1.96186 1.97786 1.98180 1.99593 1.99971 2.01200 2.01292 2.01629 2.02670 2.03776 2.04276 2.05891 2.06793 2.07047 2.07599 2.08281 2.09461 2.09568 2.10888 2.11533 2.13000 2.13971 2.14748 2.15694 2.16723 2.17285 2.18233 2.19038 2.19592 2.19982 2.21793 2.22442 2.23334 2.23710 2.24770 2.26453 2.26649 2.28073 2.28273 2.28666 2.29603 2.30650 2.31056 2.32139 2.33423 2.33772 2.35566 2.36142 2.36723 2.37103 2.39840 2.40858 2.42100 2.42923 2.43198 2.45009 2.45714 2.46360 2.47396 2.49842 2.50622 2.51560 2.54466 2.54961 2.55483 2.56797 2.58899 2.60804 2.62200 2.63751 2.65583 2.66745 2.67578 2.68996 2.69731 2.70192 2.70961 2.72900 2.73800 2.74265 2.75519 2.76862 2.77991 2.79135 2.79391 2.79711 2.80101 2.80989 2.81999 2.82203 2.82619 2.82961 2.83439 2.84416 2.84789 2.85603 2.85925 2.87330 2.87607 2.87699 2.88724 2.90124 2.90941 2.91725 2.92154 2.92482 2.93191 2.94034 2.94775 2.95428 2.95586 2.96759 2.98181 2.98542 2.99410 3.00027 3.00230 3.00902 3.01070 3.01551 3.02188 3.02569 3.02760 3.04692 3.05162 3.05185 3.06508 3.06809 3.08055 3.08555 3.08656 3.08911 3.09271 3.09773 3.11168 3.11568 3.12074 3.13365 3.14490 3.14756 3.15202 3.16409 3.17556 3.17740 3.18638 3.19381 3.19606 3.20434 3.21102 3.21426 3.22068 3.22111 3.22632 3.22736 3.23141 3.23923 3.24447 3.25194 3.25896 3.26911 3.26995 3.28831 3.29830 3.30410 3.30955 3.31513 3.32783 3.32983 3.33235 3.33810 3.34721 3.35053 3.35756 3.36643 3.37880 3.38102 3.39882 3.40203 3.40360 3.41548 3.42187 3.43215 3.44007 3.45277 3.45799 3.46139 3.46979 3.48288 3.48728 3.49908 3.50890 3.51653 3.52439 3.53548 3.53804 3.54413 3.56205 3.57419 3.57749 3.58083 3.59067 3.60415 3.61726 3.62814 3.64129 3.65336 3.65745 3.68237 3.68742 3.69054 3.69728 3.71425 3.72921 3.73505 3.74267 3.74628 3.75685 3.76614 3.77429 3.79056 3.80221 3.80970 3.81451 3.82401 3.83516 3.84181 3.86556 3.87417 3.88758 3.89667 3.90032 3.90549 3.90696 3.91866 3.92537 3.93054 3.94160 3.94279 3.94770 3.95520 3.98409 4.01548 4.01921 4.03349 4.04686 4.05134 4.06006 4.06344 4.06984 4.08074 4.09048 4.09474 4.09873 4.10298 4.13446 4.13616 4.14093 4.15219 4.16432 4.17241 4.19621 4.19860 4.20783 4.21729 4.22956 4.23524 4.24851 4.25608 4.26606 4.26785 4.29211 4.30557 4.30833 4.33441 4.33985 4.34974 4.35399 4.36200 4.37176 4.39158 4.39766 4.40794 4.41392 4.41849 4.42188 4.43580 4.44098 4.44152 4.46034 4.47082 4.47421 4.48664 4.49115 4.49979 4.50952 4.51332 4.52982 4.54190 4.54813 4.55864 4.56310 4.58269 4.59962 4.60383 4.61369 4.61705 4.62657 4.64798 4.65751 4.67133 4.68662 4.69061 4.69872 4.70706 4.71386 4.72433 4.72564 4.73087 4.74606 4.75110 4.76847 4.77217 4.77871 4.78976 4.80140 4.80526 4.81643 4.82920 4.83573 4.85081 4.87365 4.89564 4.90342 4.91877 4.92973 4.94870 4.97881 4.98383 4.99335 5.01052 5.04227 5.07825 5.09579 5.10852 5.11309 5.11708 5.13317 5.14698 5.15814 5.16216 5.20993 5.22660 5.24921 5.28334 5.28580 5.34171 5.34588 5.35104 5.37862 5.39745 5.41538 5.42182 5.47986 5.49194 5.51420 5.53406 5.54502 5.56131 5.56895 5.57292 5.58351 5.59244 5.60125 5.61289 5.64582 5.65464 5.66585 5.68118 5.69763 5.70721 5.71359 5.72140 5.74783 5.78110 5.78696 5.79593 5.80390 5.81832 5.81869 5.85690 5.86897 5.88569 5.90552 5.91692 5.94811 5.96620 5.99726 6.01601 6.03963 6.05440 6.08958 6.20331 6.21983 6.25230 6.29311 6.32488 6.34357 6.39418 6.43234 6.47444 6.51808 6.59799 6.63702 6.66532 6.73069 6.74158 6.75549 6.76854 6.78537 6.81073 6.82181 6.88540 6.91806 6.93277 6.97904 6.99154 7.01096 7.02919 7.12680 7.12877 7.13661 7.16915 7.17297 7.18331 7.18536 7.19119 7.21120 7.22303 7.24202 7.27895 7.29340 7.30549 7.32243 7.32932 7.33452 7.34953 7.36719 7.37041 7.37643 7.38986 7.39973 7.40241 7.40566 7.41226 7.42882 7.43243 7.44767 7.46573 7.49772 7.51643 7.53181 7.54177 7.55116 7.55705 7.56915 7.58973 7.59471 7.60772 7.61064 7.62285 7.63703 7.64630 7.65906 7.69040 7.69945 7.70752 7.72698 7.74421 7.75662 7.76789 7.81244 7.81741 7.84506 7.85477 7.86488 7.90517 7.92974 7.95082 7.96499 7.96925 8.00299 8.01900 8.05158 8.07940 8.08749 8.10479 8.13145 8.14255 8.17625 8.19182 8.22994 8.24033 8.29004 8.32186 8.34611 8.35263 8.36326 8.40370 8.43305 8.44627 8.46779 8.51542 8.52635 8.53956 8.54981 8.55635 8.61037 8.70357 8.71254 8.84644 8.94958 9.11584 9.38525 10.55293 10.57393 10.61138 10.66440 10.87620 10.90494 11.33328 11.38723 11.42078 11.52401 14.39063 14.39797 14.40523 14.43959 14.44227 14.45307 14.46680 14.48885 14.58617 14.67022 14.67057 14.67701 14.82427 14.83666 14.85245 14.97613 15.06047 15.06813 15.07762 15.12432 19.35715 19.38760 19.39777 19.50489 19.75786 24.01057 24.18108 24.22471 24.37440 24.46154 24.47623 24.55143 24.63735 24.68178 24.97289 25.02902 25.11927 25.13228 25.20522 25.38134 25.44485 25.74690 25.80712 27.03314 36.14613 36.15620 50.25563 50.44281 50.45337 50.46071 67.05240 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 F O O O O 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 H -0.573958 -0.842728 -0.843259 -0.818499 -0.848911 -0.646550 -0.758860 0.039706 0.003024 0.074370 0.100682 -0.363780 -0.358377 0.700448 0.670216 0.374545 -0.123824 -0.018158 0.514318 0.307586 0.209869 0.847831 0.064470 -0.593519 0.393528 -0.271364 0.157360 0.179957 0.157035 0.181237 0.176944 0.139053 0.176242 0.139275 0.200600 0.173123 0.192915 0.181722 0.242289 0.207472 0.255970 -0.00000 5.4151 1.6115 0.3418 5.6601 -137.9553 -149.1017 -155.8268 19.6768 -0.7228 5.6401 9.6726 -1.4738 -8.1988 19.6768 -0.7228 5.6401 325.1627 -5.1358 9.7459 2.4182 -77.4997 -3.2261 -24.0346 15.7449 7.0315 23.9619 -11149.2242 -2347.9571 -952.7296 675.3626 34.7946 72.1779 80.9063 -14.7859 73.7409 -2307.0763 -1920.3072 -496.0259 -100.7371 -21.7783 -16.9843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-10T00:00:00.000 0 Single Point flumioxazin CONF1octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.7417277 RMSD=6.759e-09 Dipole=2.1339457,0.616002,0.1605609 Quadrupole=7.2030804,-2.1326252,-5.0704552,14.7037645,0.9394818,4.3321439 PG=C01 [X(C19H15F1N2O4)] 0 0.614789473 -2.9665642596 -0.6581953707 0 1.5201415116 1.0731821993 -2.0233432294 0 2.0316984643 -1.5485528841 1.6985197323 0 -3.9652243932 -1.8162741543 -0.4473077243 0 -5.560290115 1.2547821927 0.365141521 0 1.394277533 -0.352742485 -0.1900021438 0 -3.3600514096 0.8544713692 -0.0994057954 0 3.4631763557 0.6052796385 -0.6258914549 0 3.6146986114 -0.1660359925 0.4606025196 0 4.5452121825 1.4052086811 -1.2668710184 0 4.8844876547 -0.3329552942 1.2227881353 0 5.9143841363 0.9565661361 -0.7213355585 0 5.8873257744 0.7587740513 0.8037442654 0 2.0461107337 0.5202076423 -1.0809122371 0 2.3054547698 -0.8017800331 0.783896014 0 0.0261438415 -0.7114424499 -0.2516538981 0 -0.9695896467 0.2530024779 -0.0909521748 0 -2.3133524722 -0.0998874309 -0.1702438365 0 -0.3477038461 -2.0311049213 -0.4780340244 0 -2.6534082049 -1.4496634309 -0.3609069812 0 -1.6740107131 -2.4203649104 -0.5177793491 0 -4.6365510252 0.4663068422 0.2017959317 0 -4.8434029029 -1.0263442099 0.3668259003 0 -3.0753175347 2.290576194 -0.252334899 0 -2.6399402457 2.9253871823 0.9918418879 0 -2.2777337322 3.4431770345 2.0146474502 0 4.4963499106 1.2985857115 -2.3550694577 0 4.3725179966 2.4687140498 -1.0576230139 0 4.6838089539 -0.2978465073 2.2981710436 0 5.2907504361 -1.3324847559 1.0218039396 0 6.1952244427 0.0112108619 -1.2000392091 0 6.6759329719 1.6918176021 -0.9934102507 0 5.6051809996 1.7035791169 1.2829983001 0 6.8845912507 0.5000971025 1.1685762257 0 -0.6665660616 1.2743206948 0.0923554861 0 -1.9465053045 -3.4556373049 -0.6771627658 0 -4.7027986205 -1.281571615 1.4251264678 0 -5.8588289571 -1.2738386616 0.0664353613 0 -2.3181804202 2.4108678808 -1.0298294948 0 -3.9881983785 2.7680363605 -0.6095753065 0 -1.9615023532 3.9033140433 2.9233847149