Gaussian 16 GINC-GANDULLAS APULGAR Optimization trifluralin CONF4 water EM64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H16F3N3O4)] C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.1520095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3303,.014,1.2462;-4.3391,-1.0955,-.5933;-4.3018,1.0554,-.6306;-.0492,-3.4837,-.2193;-.0367,3.335,.5343;1.1799,-2.5552,1.2628;1.1873,2.5874,-1.0463;1.8875,-.0789,-.0725;.3481,-2.5162,.3873;.3628,2.444,-.1773;2.5947,-1.1047,-.8358;2.7027,.8371,.7215;.5328,-.0557,.0025;3.5913,-.5334,-1.8389;3.6787,.1192,1.6486;-.2578,-1.2268,.0872;-.2399,1.1296,-.0028;-2.3316,-.0407,.0085;-1.6373,-1.2368,.0342;-1.6197,1.1447,.0362;2.9449,.2042,-2.9988;4.3773,1.1217,2.5539;-3.8259,-.0185,.006;1.867,-1.6851,-1.4054;3.1149,-1.7971,-.1703;2.0439,1.4328,1.3541;3.2545,1.5304,.0811;4.1551,-1.3876,-2.2213;4.3238,.1038,-1.3379;4.4268,-.4272,1.0708;3.1397,-.616,2.2501;-2.162,-2.1822,.0778;-2.1352,2.0957,.0225;2.4081,1.0937,-2.6752;3.6953,.5227,-3.7232;2.234,-.4375,-3.5225;5.1105,.6281,3.1917;4.9049,1.8813,1.9745;3.6666,1.635,3.2036; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798518/Gau-30169.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798518/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 trifluralin CONF4 water 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3393 1.3351 1.3361 1.2091 1.2082 1.2082 1.2066 1.4612 1.4608 1.3569 1.4559 1.4564 1.5251 1.0913 1.0922 1.5256 1.0904 1.0932 1.4155 1.415 1.5189 1.0927 1.0925 1.5207 1.0918 1.0922 1.3806 1.3804 1.3833 1.383 1.4944 1.0821 1.0818 1.0882 1.0905 1.0916 1.0899 1.0914 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.0028 121.6029 121.0903 124.3322 117.9345 117.6713 124.2263 117.2718 118.4464 113.383 108.8628 110.9309 106.9573 109.0913 107.3675 113.0902 108.7041 111.1589 106.9205 109.3603 107.3576 123.1463 124.0055 112.8473 113.9602 105.9336 110.7906 109.3902 110.6282 105.6942 110.2074 110.6283 109.6177 109.2807 110.0322 107.021 120.8358 114.6685 124.1796 122.0382 114.0223 123.7056 118.8458 120.977 120.1326 119.7333 119.2926 120.8563 120.3007 119.0507 120.5252 112.3241 110.871 110.9775 107.3512 107.5728 107.5277 111.0316 111.397 111.4343 107.4976 107.6222 107.6654 106.8861 106.7076 112.0497 107.3144 111.9124 111.6484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 3 -58.9117 -177.8269 64.2425 127.3568 8.4416 -109.489 -52.3522 -170.9313 71.1137 121.4136 2.8345 -115.1205 37.4977 -142.1311 -135.9793 44.392 -139.3347 46.8602 43.4039 -130.4012 -137.2224 48.142 45.3708 -129.2648 -68.3722 171.3168 57.156 51.6333 -68.6777 177.1614 167.4674 47.1564 -67.0045 -173.5499 65.485 -52.3046 -53.9409 -174.906 67.3044 61.9984 -58.9667 -176.7563 13.3559 -173.4517 -166.9781 6.2143 4.0175 178.1258 -175.6452 -1.5368 64.3449 -175.5497 -56.1182 -177.3032 -57.1978 62.2337 -61.2691 58.8363 178.2678 -177.4724 -57.6951 62.5677 -55.7047 64.0727 -175.6646 61.5298 -178.6929 -58.4301 167.8883 -8.1988 -5.681 178.2319 170.9094 -5.0729 -3.624 -179.6063 0.0254 176.0501 -177.5477 -1.523 4.4021 -179.6753 -178.0038 -2.0812 89.9733 -30.0745 -150.3918 -87.5688 152.3835 32.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 625 A 602 A 956 625 2149.3433035378 39 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= 602 RedAO= T EigKep= 2.33D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.61D-07 NBFU= 598 Berny optimization. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00221 0.00417 0.00469 0.00512 0.00713 0.00906 0.01015 0.01312 0.01571 0.01752 0.01808 0.01872 0.02289 0.02328 0.02343 0.02349 0.02505 0.03092 0.03636 0.03838 0.04234 0.04889 0.04970 0.05243 0.05459 0.05582 0.05586 0.05623 0.05630 0.05673 0.07580 0.08147 0.08723 0.09649 0.09863 0.10487 0.10648 0.10798 0.11309 0.12006 0.12546 0.12743 0.12987 0.15889 0.15973 0.15988 0.15994 0.15999 0.16005 0.16022 0.16078 0.21820 0.22161 0.22529 0.22962 0.23629 0.23928 0.24555 0.24718 0.24922 0.24948 0.24971 0.25003 0.25074 0.25314 0.25483 0.26142 0.28045 0.29615 0.30094 0.30388 0.30899 0.32222 0.33259 0.34152 0.34423 0.34522 0.34557 0.34566 0.34586 0.34641 0.34656 0.34691 0.34706 0.34760 0.34822 0.34840 0.35154 0.35390 0.35754 0.35991 0.36402 0.37514 0.39400 0.39872 0.42702 0.45838 0.46387 0.47549 0.48680 0.50806 0.55046 0.57210 0.57957 0.63576 0.88056 0.92079 0.99983 1.00703 1.02666 -2.27359872e-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 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 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 2.57516 2.55500 2.55874 2.32451 2.32441 2.31950 2.31659 2.78954 2.78596 2.56723 2.77147 2.77478 2.89537 2.06203 2.06470 2.89702 2.05891 2.06618 2.69816 2.70071 2.88765 2.06943 2.06636 2.89046 2.06472 2.06819 2.61953 2.61753 2.62339 2.62604 2.82885 2.04401 2.04426 2.06203 2.06653 2.06928 2.06573 2.06846 2.06832 2.04261 2.12034 2.11630 2.15708 2.06033 2.06421 2.15776 2.05424 2.07005 1.97409 1.88364 1.92478 1.88165 1.91732 1.87918 1.96231 1.89370 1.92350 1.87580 1.93012 1.87535 2.15094 2.16381 1.96840 1.98823 1.84511 1.92664 1.91846 1.92637 1.85254 1.92737 1.92694 1.90103 1.91060 1.92659 1.87054 2.11349 1.99336 2.16647 2.12627 1.98996 2.15966 2.08339 2.10327 2.09515 2.08886 2.08114 2.11094 2.09580 2.07869 2.10654 1.94524 1.93194 1.93485 1.88478 1.88185 1.88289 1.93401 1.93830 1.94133 1.88197 1.88346 1.88242 1.85473 1.85101 1.95978 1.87067 1.96018 1.95994 -0.95050 -3.03055 1.20427 2.28516 0.20511 -1.84326 -0.95039 -3.02267 1.21159 2.09736 0.02508 -2.02384 0.59627 -2.53526 -2.44729 0.70436 -2.50661 0.77950 0.69286 -2.30422 -2.49717 0.76942 0.69378 -2.32282 -1.08992 3.08498 1.08874 0.99128 -1.11701 -3.11325 3.03440 0.92610 -1.07013 -3.06556 1.10225 -0.94717 -0.98281 -3.09819 1.13558 1.05932 -1.05605 -3.10547 0.23904 -3.06190 -2.91161 0.07064 0.12801 3.13223 -3.00446 -0.00024 1.12541 -3.05973 -0.97090 -3.09099 -0.99294 1.09589 -1.05339 1.04465 3.13348 -3.13302 -1.04173 1.05500 -1.00796 1.08333 -3.10313 1.04700 3.13829 -1.04816 2.91335 -0.15695 -0.07871 3.13418 2.95262 -0.11885 -0.06125 -3.13272 0.01181 3.08087 -3.07346 -0.00440 0.05495 3.12529 3.14049 -0.07236 1.61502 -0.47411 -2.58400 -1.46987 2.72419 0.61429 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 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0.00001 0.00001 0.00000 -0.00005 -0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00006 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00010 0.00003 0.00005 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00013 -0.00015 -0.00012 -0.00027 -0.00029 -0.00026 0.00010 0.00013 0.00007 0.00025 0.00028 0.00021 -0.00007 0.00004 -0.00021 -0.00011 -0.00001 -0.00005 -0.00002 -0.00006 -0.00007 -0.00001 -0.00006 -0.00000 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00004 -0.00005 -0.00003 -0.00016 -0.00016 -0.00015 -0.00017 -0.00018 -0.00016 -0.00015 -0.00015 -0.00014 0.00004 0.00009 -0.00005 0.00000 -0.00001 -0.00007 0.00009 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 0.00002 0.00002 -0.00003 -0.00002 -0.00008 -0.00009 -0.00002 -0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00001 0.00000 0.00006 0.00007 -0.00001 -0.00001 -0.00003 -0.00008 -0.00008 -0.00010 -0.00000 -0.00004 -0.00001 0.00003 -0.00000 0.00002 0.00002 0.00002 -0.00005 -0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00007 -0.00004 -0.00000 0.00004 -0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00004 0.00001 0.00004 -0.00002 -0.00007 0.00001 0.00007 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00005 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00006 -0.00007 -0.00001 -0.00041 -0.00043 -0.00037 0.00010 0.00016 0.00011 0.00045 0.00051 0.00046 0.00004 0.00005 -0.00033 -0.00031 -0.00020 -0.00023 -0.00019 -0.00022 0.00007 0.00015 0.00007 0.00014 -0.00016 -0.00018 -0.00016 -0.00016 -0.00018 -0.00016 -0.00015 -0.00017 -0.00015 -0.00006 -0.00006 -0.00005 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 0.00003 0.00007 0.00002 0.00006 0.00008 -0.00001 0.00009 0.00001 -0.00018 -0.00020 -0.00017 -0.00016 -0.00018 -0.00016 -0.00019 -0.00021 -0.00018 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00006 -0.00002 -0.00010 -0.00006 -0.00011 -0.00013 -0.00003 -0.00006 0.00007 0.00004 -0.00005 -0.00009 -0.00000 0.00002 0.00012 0.00014 0.00042 0.00040 0.00038 0.00029 0.00028 0.00026 2.57515 2.55495 2.55873 2.32455 2.32441 2.31951 2.31661 2.78956 2.78591 2.56721 2.77143 2.77474 2.89538 2.06203 2.06470 2.89701 2.05892 2.06619 2.69824 2.70069 2.88763 2.06944 2.06635 2.89044 2.06473 2.06820 2.61953 2.61754 2.62338 2.62600 2.82890 2.04401 2.04427 2.06204 2.06653 2.06928 2.06573 2.06846 2.06832 2.04260 2.12032 2.11637 2.15704 2.06032 2.06425 2.15776 2.05425 2.07003 1.97412 1.88362 1.92474 1.88166 1.91736 1.87916 1.96224 1.89371 1.92357 1.87578 1.93013 1.87535 2.15090 2.16382 1.96842 1.98821 1.84512 1.92666 1.91848 1.92637 1.85251 1.92735 1.92695 1.90103 1.91060 1.92660 1.87052 2.11353 1.99337 2.16642 2.12628 1.98996 2.15964 2.08340 2.10329 2.09513 2.08888 2.08112 2.11094 2.09581 2.07867 2.10655 1.94523 1.93196 1.93487 1.88476 1.88185 1.88290 1.93400 1.93830 1.94134 1.88198 1.88345 1.88242 1.85474 1.85099 1.95978 1.87068 1.96019 1.95993 -0.95055 -3.03062 1.20425 2.28475 0.20468 -1.84363 -0.95029 -3.02251 1.21169 2.09781 0.02560 -2.02338 0.59631 -2.53521 -2.44762 0.70405 -2.50681 0.77927 0.69266 -2.30445 -2.49709 0.76957 0.69384 -2.32268 -1.09007 3.08480 1.08858 0.99112 -1.11719 -3.11341 3.03424 0.92593 -1.07029 -3.06562 1.10219 -0.94722 -0.98291 -3.09829 1.13549 1.05922 -1.05615 -3.10556 0.23906 -3.06183 -2.91159 0.07069 0.12808 3.13222 -3.00437 -0.00023 1.12523 -3.05993 -0.97108 -3.09115 -0.99312 1.09573 -1.05358 1.04445 3.13330 -3.13312 -1.04183 1.05492 -1.00805 1.08324 -3.10320 1.04691 3.13820 -1.04824 2.91329 -0.15698 -0.07880 3.13411 2.95251 -0.11899 -0.06128 -3.13278 0.01188 3.08091 -3.07351 -0.00449 0.05495 3.12531 3.14061 -0.07222 1.61544 -0.47371 -2.58362 -1.46957 2.72447 0.61455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001657 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.090955e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3627 1.352 1.354 1.2301 1.23 1.2274 1.2259 1.4762 1.4743 1.3585 1.4666 1.4684 1.5322 1.0912 1.0926 1.533 1.0895 1.0934 1.4278 1.4292 1.5281 1.0951 1.0935 1.5296 1.0926 1.0944 1.3862 1.3851 1.3882 1.3896 1.497 1.0816 1.0818 1.0912 1.0936 1.095 1.0931 1.0946 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.033 121.4866 121.255 123.5919 118.048 118.2706 123.6306 117.699 118.6053 113.1068 107.9245 110.282 107.8106 109.8541 107.669 112.4323 108.501 110.2085 107.4755 110.5878 107.4494 123.2396 123.9771 112.7811 113.9171 105.7172 110.3881 109.9196 110.373 106.1427 110.4302 110.4057 108.921 109.4691 110.3856 107.1738 121.0938 114.211 124.1298 121.8263 114.0161 123.7394 119.3695 120.5084 120.0433 119.683 119.2403 120.9479 120.0803 119.1002 120.6956 111.4543 110.6922 110.8589 107.9897 107.8221 107.8818 110.8106 111.0563 111.23 107.8288 107.9141 107.8548 106.2683 106.0551 112.2871 107.1813 112.3102 112.2964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 -54.4594 -173.6377 68.9994 130.9303 11.752 -105.6109 -54.4536 -173.1864 69.4189 120.17 1.4372 -115.9575 34.1638 -145.2596 -140.2196 40.3571 -143.618 44.662 39.6978 -132.0221 -143.0771 44.0846 39.7505 -133.0879 -62.4476 176.7562 62.3802 56.7963 -63.9998 -178.3758 173.8581 53.0619 -61.3141 -175.6438 63.1542 -54.2687 -56.3111 -177.5131 65.0639 60.6947 -60.5073 -177.9303 13.6958 -175.4341 -166.8228 4.0472 7.3343 179.4634 -172.1426 -0.0135 64.481 -175.3098 -55.6287 -177.1005 -56.8913 62.7897 -60.3549 59.8543 179.5353 -179.5087 -59.6869 60.4471 -57.7519 62.07 -177.796 59.989 179.8108 -60.0552 166.9226 -8.9928 -4.5096 179.575 169.1725 -6.8098 -3.5093 -179.4916 0.6769 176.521 -176.0961 -0.252 3.1486 179.0659 179.9368 -4.1459 92.534 -27.1644 -148.0524 -84.2172 156.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0473748147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 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6.999571 1.768877 1.769376 0.000000 C13H16F3N3O4 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 0 319.1520095999998 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0.3637883 0.1708690 0.1442777 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.73D-07 NBFU= 598 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 1 1.20500163e+00 1.55508205e-01 1.69109981e-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 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007682344 0.000202398 0.016465996 -0.006844160 -0.013346499 -0.006513430 -0.006868172 0.013115845 -0.007367248 -0.009290275 -0.023885294 -0.013837360 -0.009774134 0.023441248 0.017815824 0.020619525 -0.001738873 0.020007213 0.021159967 0.002544557 -0.020564931 0.000673836 0.000225658 -0.000152796 -0.005179785 0.016192460 -0.004919212 -0.004547953 -0.016373055 0.001956962 0.001477134 -0.007583768 -0.002039203 0.001735148 0.006515844 0.002461723 0.000375287 0.000215470 0.000016684 0.004020930 -0.000072761 -0.000246434 0.001685047 -0.003096795 0.000676512 -0.003947826 0.002436139 -0.003433453 -0.003952977 -0.003060829 0.002581009 0.001683527 -0.000054299 -0.000654026 -0.003708588 -0.005477124 0.000231057 -0.003101234 0.005431384 0.000081437 -0.001002142 0.002603218 -0.003083666 0.002078804 0.001820121 0.002414139 0.015232661 -0.000222566 -0.002094305 -0.001180740 -0.000154771 0.001084437 -0.001108479 -0.000612561 0.001866352 -0.001316820 0.000609235 -0.001170456 -0.000876805 0.000756342 -0.001573768 0.000818948 -0.001663277 -0.000573529 0.000096322 0.000728288 0.000918133 0.000256625 -0.000408821 -0.001093459 -0.001393901 -0.001103326 0.000240454 0.000227336 -0.000193710 -0.000071316 0.000098231 0.000232690 -0.000168334 -0.001466211 0.001858526 0.002181655 0.001800970 0.000484533 -0.001404518 -0.001506243 -0.001690120 -0.000882187 0.001473604 -0.001267567 0.001308627 0.000985280 0.001463874 -0.001567664 -0.001750394 0.001128186 0.001103081 0.023885294 0.006930728 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.91577602766 -1269.91578430054 -0.000008272887 -1269.91578432694 -0.000000026396 -1269.91578438512 -0.000000058179 -1269.91578439385 -0.000000008733 -1269.91578439848 -0.000000004630 -1269.91578439844 0.000000000045 -1269.91578439865 -0.000000000210 -1269.91578440 8 1.265334176974e+03 -7.248639475518e+03 2.577357655780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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) PT60274.200S 2023-02-24T23:31:50.000 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.069873 -0.121968 -0.119740 -0.018692 -0.031420 -0.025446 -0.007631 0.691388 -0.188441 -0.183989 -0.319820 -0.589124 0.163914 -0.447834 -0.027483 -0.058521 0.019443 -1.167921 -0.250044 -0.359758 -0.469981 -0.682872 1.474766 0.211014 0.191467 0.213674 0.204341 0.164096 0.170626 0.160034 0.162777 0.207047 0.205440 0.149214 0.153071 0.147083 0.154312 0.148139 0.148713 -0.00000 -24.72762 -24.72657 -24.72187 -19.18398 -19.18383 -19.18301 -19.18247 -14.57733 -14.57659 -14.36097 -10.44566 -10.27934 -10.25946 -10.25858 -10.22837 -10.22822 -10.22346 -10.20620 -10.20579 -10.16548 -10.16495 -10.15400 -10.14969 -1.33084 -1.26009 -1.25909 -1.24548 -1.23917 -1.08470 -1.08379 -0.98391 -0.91527 -0.85792 -0.83600 -0.78996 -0.78302 -0.74596 -0.72851 -0.72736 -0.70299 -0.67367 -0.64214 -0.62439 -0.61357 -0.60960 -0.60231 -0.59793 -0.58695 -0.56893 -0.56840 -0.55196 -0.54959 -0.54718 -0.53891 -0.53120 -0.50770 -0.49676 -0.48973 -0.48634 -0.47645 -0.45736 -0.45264 -0.45116 -0.44630 -0.43343 -0.42900 -0.42167 -0.41978 -0.41284 -0.40783 -0.39384 -0.38500 -0.37019 -0.35815 -0.35351 -0.35107 -0.34874 -0.34394 -0.34061 -0.33913 -0.33847 -0.33246 -0.32976 -0.32619 -0.31084 -0.29787 -0.23451 -0.11675 -0.11020 -0.04763 -0.04034 0.00534 0.01510 0.02165 0.02340 0.02892 0.03710 0.04046 0.04124 0.04847 0.04951 0.05763 0.06100 0.06471 0.07142 0.07227 0.08262 0.08441 0.08639 0.08741 0.08815 0.09435 0.09796 0.10559 0.10757 0.11124 0.11284 0.11692 0.11964 0.12479 0.12798 0.12968 0.13193 0.13729 0.14149 0.14494 0.15028 0.15119 0.15662 0.15692 0.15974 0.16425 0.16812 0.17066 0.17443 0.17767 0.17880 0.18564 0.18945 0.19185 0.19428 0.19677 0.19898 0.20365 0.20582 0.20999 0.21072 0.21280 0.21632 0.21953 0.22521 0.22609 0.22850 0.23164 0.23803 0.23941 0.24196 0.24549 0.24724 0.24761 0.25383 0.25710 0.26079 0.26277 0.26687 0.27079 0.27424 0.27652 0.27977 0.28441 0.28512 0.29082 0.29635 0.29815 0.30089 0.30451 0.31367 0.31619 0.32016 0.32111 0.32694 0.33041 0.33455 0.33780 0.34102 0.34394 0.34837 0.35194 0.35376 0.35733 0.36312 0.36782 0.37129 0.37720 0.37963 0.38315 0.38738 0.39235 0.39503 0.39889 0.40245 0.40869 0.41301 0.41476 0.42371 0.42606 0.43627 0.44227 0.44481 0.44754 0.44865 0.45259 0.46004 0.46330 0.47325 0.47827 0.48364 0.48827 0.49295 0.49856 0.50535 0.51249 0.51770 0.52411 0.52941 0.53947 0.55907 0.56781 0.57572 0.58050 0.58926 0.59726 0.60306 0.61363 0.62137 0.62429 0.63245 0.63796 0.64165 0.64932 0.65089 0.66591 0.66869 0.67595 0.67956 0.68457 0.68892 0.69293 0.69502 0.70702 0.71157 0.71444 0.71833 0.72663 0.73039 0.74333 0.74910 0.75207 0.75367 0.75953 0.76826 0.77113 0.77812 0.78527 0.79155 0.79933 0.80350 0.81057 0.84052 0.85821 0.86622 0.87327 0.87957 0.88634 0.89606 0.90472 0.91131 0.92434 0.93103 0.94056 0.94978 0.96167 0.96917 0.98072 0.98469 0.99359 1.00686 1.01489 1.01894 1.02980 1.04663 1.05458 1.06352 1.07099 1.07522 1.08760 1.08929 1.10121 1.11231 1.12599 1.14628 1.15878 1.17239 1.17995 1.18612 1.19576 1.19946 1.20708 1.21590 1.21889 1.23472 1.24499 1.25011 1.25643 1.28075 1.28535 1.30331 1.31591 1.34056 1.35357 1.35842 1.37413 1.38105 1.39044 1.40333 1.41271 1.41991 1.42467 1.43512 1.43526 1.44603 1.45277 1.46079 1.47131 1.48150 1.48657 1.49219 1.49721 1.50494 1.51453 1.52508 1.53678 1.54467 1.54940 1.55958 1.56371 1.57309 1.57410 1.58241 1.58939 1.59682 1.59731 1.60815 1.61825 1.62776 1.63133 1.64066 1.64465 1.65695 1.65924 1.66599 1.67377 1.68607 1.69192 1.69851 1.70441 1.72482 1.72797 1.73896 1.74793 1.75611 1.76013 1.76463 1.78711 1.79023 1.79377 1.80238 1.81081 1.81344 1.81973 1.82842 1.83637 1.84549 1.85792 1.87479 1.88135 1.89766 1.90706 1.91692 1.93008 1.94297 1.95060 1.98116 1.98982 1.99880 2.01568 2.03869 2.05067 2.06647 2.06962 2.07876 2.09666 2.11167 2.12810 2.13731 2.14213 2.15493 2.16680 2.16994 2.18209 2.19166 2.21250 2.21731 2.22756 2.23945 2.25636 2.27401 2.29367 2.29885 2.31779 2.32299 2.34339 2.36181 2.36491 2.37661 2.38647 2.39579 2.43190 2.43618 2.45561 2.46523 2.48265 2.49144 2.52846 2.52888 2.53837 2.54350 2.55424 2.56740 2.57838 2.58700 2.58781 2.59918 2.61308 2.62902 2.64707 2.66000 2.67099 2.68097 2.68552 2.69077 2.71161 2.72109 2.72860 2.73771 2.75111 2.75175 2.75725 2.76398 2.78357 2.78996 2.79462 2.80471 2.81399 2.82447 2.82631 2.83171 2.84774 2.85838 2.86607 2.87119 2.87865 2.88630 2.90723 2.91700 2.92118 2.93651 2.95334 2.96235 2.97827 2.98993 3.00547 3.02440 3.03489 3.08072 3.09777 3.11024 3.14404 3.16060 3.16493 3.18704 3.21057 3.23595 3.26630 3.29916 3.31532 3.33386 3.35396 3.38093 3.38864 3.40492 3.43696 3.46009 3.53467 3.54250 3.55449 3.55641 3.60213 3.61351 3.69140 3.70681 3.72738 3.73933 3.74649 3.75405 3.75763 3.76327 3.77099 3.77955 3.79170 3.80490 3.81850 3.82125 3.82594 3.83812 3.84528 3.85771 3.88887 3.90487 3.91635 3.91963 3.92943 3.95130 3.95750 4.09237 4.09975 4.12158 4.13237 4.15646 4.16080 4.17753 4.19391 4.29551 4.32400 4.52135 4.52345 4.65260 4.72091 4.73683 4.80749 4.86058 4.90110 4.92404 5.04391 5.05896 5.07230 5.08793 5.09126 5.10340 5.11405 5.20834 5.21965 5.68157 5.71520 6.23096 6.23838 6.32151 6.34325 6.36215 6.37905 6.38775 6.40269 6.46549 6.71920 6.73130 23.48359 23.60323 23.86381 23.87309 23.88264 23.92681 23.94133 23.96997 23.97783 23.99343 24.02665 24.05585 24.13809 35.36832 35.39865 35.62529 49.87478 49.88128 49.96909 49.97253 66.74651 66.75619 66.80952 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.084971 -0.128691 -0.119740 -0.037526 -0.048593 -0.038641 -0.009303 0.707377 -0.160866 -0.177087 -0.326875 -0.623395 0.141424 -0.484856 -0.019979 -0.013534 0.039561 -1.025685 -0.309927 -0.354472 -0.471097 -0.691676 1.390816 0.219452 0.202746 0.220040 0.211725 0.166171 0.171965 0.160289 0.164747 0.210851 0.210801 0.150825 0.153702 0.148517 0.155989 0.150765 0.149153 -0.00000 1.46160291e+00 1.47315449e-01 1.35329755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7150 0.3744 0.3440 3.7497 -133.3773 -164.5319 -137.0908 2.4587 -0.6866 5.6051 11.6227 -19.5319 7.9092 2.4587 -0.6866 5.6051 53.5652 -10.2452 -2.1824 -37.3464 11.1482 1.3026 -13.9322 2.3007 4.9298 19.5562 -6164.4440 -2829.4753 -1305.5032 11.1166 1.1359 53.3192 6.1119 -2.8473 2.2894 -1367.0718 -1214.0071 -626.0407 7.5354 19.1738 11.3316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1269.9157844 8.232E-9 1.177E-5 8.7715161,-14.9798197,6.2083036,-0.622274,0.2473003,3.2621201 C01 [X(C13H16F3N3O4)] 1.4660426 -0.0663218 -0.1503982 0.000000961 0.000003788 -0.000003063 0.000008958 0.000007647 0.000012054 0.000005404 -0.000015138 0.000003882 -0.000004771 -0.000018762 0.000006229 -0.000002157 0.000005788 -0.000010320 0.000010005 -0.000002869 0.000018161 0.000014877 -0.000002248 -0.000024678 0.000011147 0.000005220 0.000031290 -0.000002901 0.000030712 0.000009436 -0.000025439 -0.000020905 0.000005266 0.000008132 -0.000000127 -0.000004372 -0.000011505 -0.000001516 -0.000023523 -0.000010367 0.000031390 -0.000005759 -0.000006539 -0.000001909 -0.000004202 0.000001403 0.000008732 0.000001061 -0.000010707 -0.000037466 0.000009417 0.000025739 0.000011104 -0.000007223 0.000029457 0.000016576 0.000009710 0.000006984 0.000003727 -0.000002346 -0.000020143 -0.000028986 -0.000008705 0.000005137 -0.000020485 0.000005581 -0.000002572 0.000009659 -0.000011560 -0.000030884 -0.000005848 -0.000014240 -0.000002017 -0.000005271 0.000008919 0.000000344 -0.000000026 0.000008122 0.000000451 0.000006046 -0.000002434 0.000001031 0.000006842 -0.000002765 0.000005730 -0.000007023 0.000007130 0.000000707 -0.000002819 -0.000000871 -0.000000162 0.000004406 0.000000887 0.000000347 0.000007851 0.000002811 0.000001216 -0.000003653 0.000008861 -0.000000680 0.000004195 -0.000003618 -0.000001840 -0.000004529 -0.000002865 0.000000335 -0.000010378 -0.000003568 -0.000002047 -0.000011494 0.000000165 -0.000001231 0.000012991 -0.000000693 -0.000000682 0.000009664 -0.000007177 -0.000001721 0.000015112 -0.000004998 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3152,.0291,1.3776;-4.4101,-1.1379,-.4518;-4.3852,1.0379,-.543;-.1488,-3.5464,-.3115;-.0979,3.3816,.4613;1.1968,-2.6459,1.127;1.2185,2.5621,-1.0491;1.871,-.1012,-.0956;.3102,-2.5712,.2814;.3431,2.4424,-.1993;2.5864,-1.1553,-.8414;2.6932,.8536,.6699;.5145,-.0779,-.0251;3.6493,-.601,-1.7955;3.6456,.1538,1.6463;-.2874,-1.2585,.0157;-.2633,1.1207,.0042;-2.3612,-.0528,.0283;-1.6735,-1.2583,-.0038;-1.6469,1.1386,.0653;3.0851,.2901,-2.9012;4.3966,1.1845,2.4908;-3.8565,-.0326,.0958;1.8536,-1.7004,-1.4385;3.0438,-1.8655,-.1484;2.03,1.4875,1.2575;3.2498,1.5033,-.0109;4.1388,-1.4764,-2.2352;4.4235,-.069,-1.2357;4.3639,-.4635,1.1015;3.0659,-.516,2.289;-2.2024,-2.2014,.0233;-2.1608,2.0905,.0756;2.6357,1.1967,-2.4928;3.8739,.5883,-3.5974;2.3144,-.2379,-3.4724;5.0842,.6923,3.1836;4.9833,1.8586,1.8587;3.7045,1.7944,3.0798; Gaussian 16 GINC-GANDULLAS APULGAR Optimization trifluralin CONF4 water EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3152,.0291,1.3776;-4.4101,-1.1379,-.4518;-4.3852,1.0379,-.543;-.1488,-3.5464,-.3115;-.0979,3.3816,.4613;1.1968,-2.6459,1.127;1.2185,2.5621,-1.0491;1.871,-.1012,-.0956;.3102,-2.5712,.2814;.3431,2.4424,-.1993;2.5864,-1.1553,-.8414;2.6932,.8536,.6699;.5145,-.0779,-.0251;3.6493,-.601,-1.7955;3.6456,.1538,1.6463;-.2874,-1.2585,.0157;-.2633,1.1207,.0042;-2.3612,-.0528,.0283;-1.6735,-1.2583,-.0038;-1.6469,1.1386,.0653;3.0851,.2902,-2.9012;4.3966,1.1845,2.4908;-3.8565,-.0326,.0958;1.8536,-1.7004,-1.4385;3.0438,-1.8655,-.1484;2.03,1.4875,1.2575;3.2498,1.5033,-.0109;4.1388,-1.4764,-2.2352;4.4235,-.069,-1.2357;4.3639,-.4635,1.1015;3.0659,-.516,2.289;-2.2024,-2.2014,.0233;-2.1608,2.0905,.0756;2.6357,1.1967,-2.4928;3.8739,.5883,-3.5974;2.3144,-.2379,-3.4724;5.0842,.6923,3.1836;4.9833,1.8586,1.8587;3.7045,1.7944,3.0798; Optimization trifluralin CONF4 water 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF4/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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3627 1.352 1.354 1.2301 1.23 1.2274 1.2259 1.4762 1.4743 1.3585 1.4666 1.4684 1.5322 1.0912 1.0926 1.533 1.0895 1.0934 1.4278 1.4292 1.5281 1.0951 1.0935 1.5296 1.0926 1.0944 1.3862 1.3851 1.3882 1.3896 1.497 1.0816 1.0818 1.0912 1.0936 1.095 1.0931 1.0946 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.033 121.4866 121.255 123.5919 118.048 118.2706 123.6306 117.699 118.6053 113.1068 107.9245 110.282 107.8106 109.8541 107.669 112.4323 108.501 110.2085 107.4755 110.5878 107.4494 123.2396 123.9771 112.7811 113.9171 105.7172 110.3881 109.9196 110.373 106.1427 110.4302 110.4057 108.921 109.4691 110.3856 107.1738 121.0938 114.211 124.1298 121.8263 114.0161 123.7394 119.3695 120.5084 120.0433 119.683 119.2403 120.9479 120.0803 119.1002 120.6956 111.4543 110.6922 110.8589 107.9897 107.8221 107.8818 110.8106 111.0563 111.23 107.8288 107.9141 107.8548 106.2683 106.0551 112.2871 107.1813 112.3102 112.2964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 3 -54.4594 -173.6377 68.9994 130.9303 11.752 -105.6109 -54.4536 -173.1864 69.4189 120.17 1.4372 -115.9575 34.1638 -145.2596 -140.2196 40.3571 -143.618 44.662 39.6978 -132.0221 -143.0771 44.0846 39.7505 -133.0879 -62.4476 176.7562 62.3802 56.7963 -63.9998 -178.3758 173.8581 53.0619 -61.3141 -175.6438 63.1542 -54.2687 -56.3111 -177.5131 65.0639 60.6947 -60.5073 -177.9303 13.6958 -175.4341 -166.8228 4.0472 7.3343 179.4634 -172.1426 -0.0135 64.481 -175.3098 -55.6287 -177.1005 -56.8913 62.7897 -60.3549 59.8543 179.5353 -179.5087 -59.6869 60.4471 -57.7519 62.07 -177.796 59.989 179.8108 -60.0552 166.9226 -8.9928 -4.5096 179.575 169.1725 -6.8098 -3.5093 -179.4916 0.6769 176.521 -176.0961 -0.252 3.1486 179.0659 179.9368 -4.1459 92.534 -27.1644 -148.0524 -84.2172 156.0844 35.1964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00188 0.00220 0.00298 0.00355 0.00427 0.00548 0.00720 0.01009 0.01293 0.01374 0.01614 0.01758 0.01804 0.01874 0.02391 0.02649 0.03040 0.03204 0.03668 0.03801 0.03836 0.03858 0.04351 0.04461 0.04476 0.04484 0.04501 0.04531 0.04824 0.05721 0.06918 0.07193 0.07766 0.08450 0.08852 0.10514 0.10894 0.11126 0.11286 0.11518 0.12022 0.12028 0.12097 0.12113 0.12543 0.12998 0.13838 0.14189 0.14227 0.15808 0.15882 0.17314 0.17439 0.18709 0.19136 0.19365 0.19696 0.21171 0.21442 0.22435 0.22865 0.23039 0.23254 0.23735 0.24128 0.24738 0.25161 0.25822 0.26429 0.27210 0.27672 0.29333 0.30160 0.30528 0.30912 0.31456 0.32609 0.32714 0.32791 0.32949 0.32994 0.33149 0.33327 0.33360 0.33459 0.33755 0.33847 0.34062 0.34194 0.34364 0.34492 0.35940 0.36334 0.36895 0.37358 0.38832 0.40012 0.41377 0.42269 0.44267 0.46851 0.47228 0.50045 0.51324 0.52365 0.52728 0.63919 0.73984 0.74672 0.87994 Angle between quadratic step and forces= 76.38 degrees. 1 2 0.00040978 0.00000008 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.57516 2.55500 2.55874 2.32451 2.32441 2.31950 2.31659 2.78954 2.78596 2.56723 2.77147 2.77478 2.89537 2.06203 2.06470 2.89702 2.05891 2.06618 2.69816 2.70071 2.88765 2.06943 2.06636 2.89046 2.06472 2.06819 2.61953 2.61753 2.62339 2.62604 2.82885 2.04401 2.04426 2.06203 2.06653 2.06928 2.06573 2.06846 2.06832 2.04261 2.12034 2.11630 2.15708 2.06033 2.06421 2.15776 2.05424 2.07005 1.97409 1.88364 1.92478 1.88165 1.91732 1.87918 1.96231 1.89370 1.92350 1.87580 1.93012 1.87535 2.15094 2.16381 1.96840 1.98823 1.84511 1.92664 1.91846 1.92637 1.85254 1.92737 1.92694 1.90103 1.91060 1.92659 1.87054 2.11349 1.99336 2.16647 2.12627 1.98996 2.15966 2.08339 2.10327 2.09515 2.08886 2.08114 2.11094 2.09580 2.07869 2.10654 1.94524 1.93194 1.93485 1.88478 1.88185 1.88289 1.93401 1.93830 1.94133 1.88197 1.88346 1.88242 1.85473 1.85101 1.95978 1.87067 1.96018 1.95994 -0.95050 -3.03055 1.20427 2.28516 0.20511 -1.84326 -0.95039 -3.02267 1.21159 2.09736 0.02508 -2.02384 0.59627 -2.53526 -2.44729 0.70436 -2.50661 0.77950 0.69286 -2.30422 -2.49717 0.76942 0.69378 -2.32282 -1.08992 3.08498 1.08874 0.99128 -1.11701 -3.11325 3.03440 0.92610 -1.07013 -3.06556 1.10225 -0.94717 -0.98281 -3.09819 1.13558 1.05932 -1.05605 -3.10547 0.23904 -3.06190 -2.91161 0.07064 0.12801 3.13223 -3.00446 -0.00024 1.12541 -3.05973 -0.97090 -3.09099 -0.99294 1.09589 -1.05339 1.04465 3.13348 -3.13302 -1.04173 1.05500 -1.00796 1.08333 -3.10313 1.04700 3.13829 -1.04816 2.91335 -0.15695 -0.07871 3.13418 2.95262 -0.11885 -0.06125 -3.13272 0.01181 3.08087 -3.07346 -0.00440 0.05495 3.12529 3.14049 -0.07236 1.61502 -0.47411 -2.58400 -1.46987 2.72419 0.61429 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00003 0.00004 0.00001 0.00002 0.00005 0.00005 -0.00009 -0.00001 -0.00006 -0.00010 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00011 -0.00004 -0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00008 0.00007 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00007 -0.00004 -0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00005 -0.00000 0.00005 -0.00002 -0.00005 0.00000 0.00010 -0.00003 -0.00001 -0.00002 -0.00007 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00006 0.00005 0.00011 -0.00056 -0.00057 -0.00051 0.00003 0.00010 0.00006 0.00064 0.00070 0.00066 0.00023 0.00011 -0.00040 -0.00053 -0.00019 -0.00021 -0.00017 -0.00019 -0.00001 0.00006 0.00001 0.00008 -0.00022 -0.00026 -0.00024 -0.00022 -0.00026 -0.00023 -0.00021 -0.00025 -0.00023 -0.00007 -0.00007 -0.00006 -0.00011 -0.00012 -0.00010 -0.00015 -0.00016 -0.00015 -0.00010 -0.00006 0.00002 0.00006 0.00022 0.00015 0.00010 0.00003 0.00006 0.00004 0.00006 0.00009 0.00007 0.00009 0.00006 0.00004 0.00006 -0.00022 -0.00021 -0.00020 -0.00021 -0.00020 -0.00019 -0.00022 -0.00020 -0.00020 -0.00008 -0.00003 -0.00012 -0.00006 -0.00012 -0.00015 -0.00007 -0.00009 0.00008 0.00003 -0.00008 -0.00013 0.00001 0.00003 0.00017 0.00019 0.00051 0.00049 0.00047 0.00035 0.00033 0.00031 -0.00000 -0.00006 -0.00003 0.00004 0.00001 0.00002 0.00005 0.00005 -0.00009 -0.00001 -0.00006 -0.00010 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00011 -0.00004 -0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00008 0.00007 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00007 -0.00004 -0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00005 -0.00000 0.00005 -0.00002 -0.00005 0.00000 0.00010 -0.00003 -0.00001 -0.00002 -0.00007 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00006 0.00005 0.00011 -0.00056 -0.00057 -0.00051 0.00003 0.00010 0.00006 0.00064 0.00070 0.00066 0.00023 0.00011 -0.00040 -0.00053 -0.00019 -0.00021 -0.00017 -0.00019 -0.00001 0.00006 0.00001 0.00008 -0.00022 -0.00026 -0.00024 -0.00022 -0.00026 -0.00023 -0.00021 -0.00025 -0.00023 -0.00007 -0.00007 -0.00006 -0.00011 -0.00012 -0.00010 -0.00015 -0.00016 -0.00015 -0.00010 -0.00006 0.00002 0.00006 0.00022 0.00015 0.00010 0.00003 0.00006 0.00004 0.00006 0.00009 0.00007 0.00009 0.00006 0.00004 0.00006 -0.00022 -0.00021 -0.00020 -0.00021 -0.00020 -0.00019 -0.00022 -0.00020 -0.00020 -0.00008 -0.00003 -0.00012 -0.00006 -0.00012 -0.00015 -0.00007 -0.00009 0.00008 0.00003 -0.00008 -0.00013 0.00001 0.00003 0.00017 0.00019 0.00051 0.00049 0.00047 0.00035 0.00033 0.00031 2.57515 2.55493 2.55871 2.32456 2.32442 2.31952 2.31664 2.78959 2.78587 2.56722 2.77141 2.77468 2.89537 2.06203 2.06470 2.89703 2.05893 2.06619 2.69827 2.70066 2.88762 2.06944 2.06636 2.89044 2.06473 2.06820 2.61950 2.61758 2.62340 2.62596 2.82892 2.04401 2.04427 2.06205 2.06653 2.06929 2.06573 2.06846 2.06833 2.04262 2.12031 2.11637 2.15705 2.06032 2.06426 2.15774 2.05427 2.07004 1.97412 1.88363 1.92473 1.88165 1.91736 1.87916 1.96227 1.89370 1.92361 1.87577 1.93011 1.87533 2.15087 2.16384 1.96844 1.98821 1.84513 1.92665 1.91849 1.92636 1.85250 1.92736 1.92695 1.90103 1.91060 1.92660 1.87052 2.11353 1.99338 2.16641 2.12631 1.98995 2.15962 2.08341 2.10328 2.09512 2.08887 2.08113 2.11093 2.09581 2.07865 2.10656 1.94523 1.93196 1.93488 1.88476 1.88184 1.88289 1.93400 1.93830 1.94134 1.88198 1.88344 1.88242 1.85475 1.85100 1.95977 1.87069 1.96018 1.95992 -0.95044 -3.03050 1.20437 2.28461 0.20454 -1.84377 -0.95036 -3.02258 1.21164 2.09800 0.02579 -2.02318 0.59651 -2.53515 -2.44770 0.70383 -2.50680 0.77929 0.69269 -2.30441 -2.49717 0.76948 0.69379 -2.32275 -1.09014 3.08471 1.08850 0.99107 -1.11726 -3.11347 3.03418 0.92585 -1.07036 -3.06563 1.10218 -0.94723 -0.98292 -3.09831 1.13548 1.05917 -1.05621 -3.10562 0.23894 -3.06196 -2.91159 0.07069 0.12822 3.13238 -3.00436 -0.00020 1.12546 -3.05970 -0.97084 -3.09090 -0.99287 1.09598 -1.05334 1.04469 3.13354 -3.13324 -1.04194 1.05480 -1.00817 1.08313 -3.10331 1.04679 3.13808 -1.04836 2.91327 -0.15698 -0.07882 3.13411 2.95249 -0.11900 -0.06132 -3.13281 0.01190 3.08090 -3.07353 -0.00453 0.05496 3.12532 3.14066 -0.07217 1.61553 -0.47362 -2.58353 -1.46952 2.72452 0.61460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001656 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.931731e-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 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3627 1.352 1.354 1.2301 1.23 1.2274 1.2259 1.4762 1.4743 1.3585 1.4666 1.4684 1.5322 1.0912 1.0926 1.533 1.0895 1.0934 1.4278 1.4292 1.5281 1.0951 1.0935 1.5296 1.0926 1.0944 1.3862 1.3851 1.3882 1.3896 1.497 1.0816 1.0818 1.0912 1.0936 1.095 1.0931 1.0946 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.033 121.4866 121.255 123.5919 118.048 118.2706 123.6306 117.699 118.6053 113.1068 107.9245 110.282 107.8106 109.8541 107.669 112.4323 108.501 110.2085 107.4755 110.5878 107.4494 123.2396 123.9771 112.7811 113.9171 105.7172 110.3881 109.9196 110.373 106.1427 110.4302 110.4057 108.921 109.4691 110.3856 107.1738 121.0938 114.211 124.1298 121.8263 114.0161 123.7394 119.3695 120.5084 120.0433 119.683 119.2403 120.9479 120.0803 119.1002 120.6956 111.4543 110.6922 110.8589 107.9897 107.8221 107.8818 110.8106 111.0563 111.23 107.8288 107.9141 107.8548 106.2683 106.0551 112.2871 107.1813 112.3102 112.2964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 -54.4594 -173.6377 68.9994 130.9303 11.752 -105.6109 -54.4536 -173.1864 69.4189 120.17 1.4372 -115.9575 34.1638 -145.2596 -140.2196 40.3571 -143.618 44.662 39.6978 -132.0221 -143.0771 44.0846 39.7505 -133.0879 -62.4476 176.7562 62.3802 56.7963 -63.9998 -178.3758 173.8581 53.0619 -61.3141 -175.6438 63.1542 -54.2687 -56.3111 -177.5131 65.0639 60.6947 -60.5073 -177.9303 13.6958 -175.4341 -166.8228 4.0472 7.3343 179.4634 -172.1426 -0.0135 64.481 -175.3098 -55.6287 -177.1005 -56.8913 62.7897 -60.3549 59.8543 179.5353 -179.5087 -59.6869 60.4471 -57.7519 62.07 -177.796 59.989 179.8108 -60.0552 166.9226 -8.9928 -4.5096 179.575 169.1725 -6.8098 -3.5093 -179.4916 0.6769 176.521 -176.0961 -0.252 3.1486 179.0659 179.9368 -4.1459 92.534 -27.1644 -148.0524 -84.2172 156.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2136.0591526377 39 39 39 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 -0.0475533194 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.171933 0.000000 2.170478 2.177839 0.000000 5.744186 4.896843 6.246293 0.000000 5.464827 6.313029 4.988201 6.971145 0.000000 6.131879 6.016900 6.893277 2.165725 6.200879 0.000000 6.551818 6.762197 5.829291 6.302875 2.164712 5.644364 0.000000 6.360537 6.376041 6.374780 3.999446 4.039411 2.902620 2.903041 0.000000 5.418178 4.987229 5.979246 1.230080 5.969520 1.227425 5.380130 2.946122 0.000000 5.478177 5.956109 4.944450 6.010017 1.230024 5.327221 1.225886 2.969050 5.036753 0.000000 7.345584 7.007284 7.314473 3.671350 5.430112 2.833252 3.966472 1.476161 2.906301 4.288149 0.000000 7.092151 7.461967 7.183941 5.329100 3.771649 3.833386 2.837003 1.474265 4.190345 2.967008 2.516096 0.000000 5.030434 5.055437 5.051775 3.542918 3.546834 2.896141 2.917762 1.358517 2.520398 2.532153 2.473751 2.469279 0.000000 8.596431 8.188261 8.295065 5.030201 5.915776 4.328707 4.058434 2.510338 4.398351 4.768806 1.532166 3.017920 3.637946 0.000000 7.966337 8.424068 8.370707 5.649924 5.083072 3.755692 4.353839 2.499707 4.518185 4.421647 3.004057 1.533037 3.556856 3.523611 0.000000 4.442479 4.150833 4.730462 2.315288 4.665330 2.315752 4.242416 2.451663 1.466598 3.760415 3.000605 3.711198 1.427804 4.382970 4.485804 0.000000 4.415420 4.743965 4.158901 4.679134 2.312589 4.192844 2.320013 2.461328 3.746456 1.468351 3.743724 3.042273 1.429153 4.638037 4.348691 2.379359 0.000000 2.375956 2.367615 2.369031 4.149142 4.135866 4.537700 4.562103 4.234355 3.680045 3.686666 5.142998 5.175020 2.876383 6.305036 6.224410 2.398881 2.403999 0.000000 3.247177 2.775640 3.593947 2.766717 4.922121 3.382668 4.904175 3.729711 2.395808 4.219005 4.342593 4.897114 2.486184 5.654568 5.745407 1.386194 2.765549 1.388237 0.000000 3.173748 3.617295 2.806803 4.933105 2.754506 4.851451 3.388033 3.733502 4.199967 2.393784 4.899475 4.391340 2.481946 5.877002 5.610782 2.756261 1.385138 1.389639 2.398033 0.000000 8.552190 8.013508 7.869274 5.646507 5.567355 5.330331 3.475072 3.081949 5.100660 4.410363 2.565333 3.636413 3.874902 1.528080 4.583965 4.720174 4.510265 6.193700 5.782399 5.649079 0.000000 8.858326 9.571322 9.292210 7.134061 5.398795 5.174144 4.952629 3.836802 5.973790 5.024913 4.455913 2.515313 4.795221 4.703069 1.529564 5.833935 5.282216 7.298189 7.002592 6.512267 5.620816 0.000000 1.362714 1.352046 1.354026 5.124472 5.090911 5.781756 5.813687 5.731176 4.882666 4.883618 6.606792 6.634327 4.372987 7.761322 7.662990 3.774658 3.774926 1.496963 2.505612 2.500990 7.567857 8.679388 0.000000 6.998179 6.365768 6.871838 2.947354 5.765815 2.811917 4.327072 2.088346 2.469510 4.580427 1.091180 3.416561 2.534372 2.135640 4.020638 2.625548 3.810625 4.757146 3.833219 4.751302 2.760164 5.498109 6.143366 0.000000 7.750660 7.495446 7.985933 3.611723 6.146088 2.376423 4.872974 2.119192 2.855829 5.084734 1.092595 2.861046 3.099651 2.162959 2.767797 3.390034 4.458394 5.703639 4.758388 5.574345 3.496578 4.254191 7.143807 1.762996 0.000000 6.511730 7.161600 6.678169 5.705131 2.957955 4.218627 2.670792 2.092828 4.514834 2.424761 3.420390 1.089531 2.528258 4.037900 2.130833 3.801703 2.638977 4.813131 4.779712 3.881061 4.454357 2.685872 6.189597 4.178757 3.774506 0.000000 7.831361 8.114424 7.667627 6.094256 3.867592 4.767208 2.514898 2.117206 5.032781 3.060428 2.863233 1.093375 3.159438 2.787917 2.173593 4.487782 3.533859 5.822947 5.644901 4.910878 3.138881 2.770465 7.271193 3.775090 3.377896 1.759824 0.000000 9.315987 8.739432 9.046718 5.134991 6.987222 4.618139 5.122890 3.407595 4.710649 5.823177 2.110877 3.994693 4.469354 1.095096 4.238717 4.970385 5.580106 7.028507 6.229647 6.753142 2.162063 5.429724 8.452403 2.430450 2.388472 5.042846 3.823143 0.000000 9.121563 8.932441 8.904918 5.818203 5.935480 4.757575 4.150800 2.795681 5.047985 4.902143 2.170376 2.734240 4.092101 1.093469 2.993456 5.017287 4.991815 6.901462 6.332809 6.324621 2.166584 3.931784 8.386468 3.050743 2.512550 3.790439 2.312980 1.749504 0.000000 8.697416 8.935860 9.027988 5.644854 5.924765 3.846333 4.865429 2.789016 4.641933 5.128672 2.722646 2.170719 4.029316 2.986972 1.092605 4.842049 5.012417 6.822582 6.188926 6.306380 4.269045 2.155777 8.292907 3.779281 2.295715 3.045982 2.519370 3.494266 2.371007 0.000000 7.457056 7.986740 8.121121 5.126325 5.342449 3.062735 4.902033 2.699250 3.980945 4.728362 3.230730 2.153164 3.472222 4.126813 1.094440 4.118691 4.356869 5.897347 5.316863 5.467453 5.252444 2.168780 7.277585 4.094667 2.786110 2.480191 3.066152 4.747778 3.803467 1.760042 0.000000 3.357470 2.496090 3.946894 2.477612 5.982511 3.601381 5.961787 4.584526 2.552713 5.300389 4.977367 5.806710 3.448667 6.333408 6.510029 2.134546 3.846663 2.154425 1.081642 3.386120 6.535904 7.816641 2.728568 4.340353 5.259765 5.748394 6.591845 6.770293 7.073498 6.877400 5.977303 0.000000 3.253584 3.969847 2.537389 5.997686 2.464007 5.900205 3.592651 4.592220 5.280101 2.543437 5.823370 5.044313 3.445226 6.671043 6.319258 3.837837 2.132207 2.153162 3.384964 1.081774 6.294613 7.046555 2.717205 5.725254 6.541252 4.395812 5.443065 7.599161 7.052367 7.081466 6.245897 4.292369 0.000000 8.040975 7.697956 7.288309 5.916742 4.579638 5.471657 2.440654 2.831188 5.225091 3.473881 2.874298 3.181733 3.494717 2.178403 4.386332 4.567791 3.826794 5.734642 5.548915 4.988772 1.091180 5.285549 7.096531 3.180661 3.878084 3.809936 2.575013 3.077546 2.525573 4.319934 5.097427 6.425319 5.513774 0.000000 9.598143 9.027683 8.817282 6.638877 6.328621 6.320394 4.176228 4.092631 6.142351 5.239442 3.506257 4.435551 4.948773 2.170671 5.266668 5.812192 5.510997 7.241114 6.862732 6.648161 1.093558 6.139628 8.589836 3.739135 4.313429 5.270520 3.753620 2.487766 2.512326 4.840058 6.043361 7.603532 7.222569 1.767376 0.000000 8.218589 7.426504 7.422557 5.196548 5.864726 5.310525 3.861821 3.408526 4.853086 4.667336 2.799602 4.300378 3.892148 2.173864 5.303473 4.469631 4.536193 5.843879 5.382875 5.486596 1.095016 6.474454 7.131289 2.547157 3.772203 5.042777 3.986061 2.528371 3.078850 5.017116 5.816817 6.039611 6.167482 1.766675 1.769266 0.000000 9.594262 10.329883 10.182111 7.587222 6.441843 5.521406 6.029469 4.659073 6.470287 6.081476 5.084584 3.472935 5.636550 5.340657 2.173151 6.534174 6.235964 8.120678 7.722058 7.431739 6.417355 1.093137 9.486633 6.125802 4.669874 3.697355 3.771943 5.912701 4.532790 2.487958 2.516767 8.453114 8.006527 6.202457 6.888930 7.269027 0.000000 9.488925 10.126781 9.706131 7.762787 5.485499 5.929916 4.808639 4.164821 6.629389 5.109497 4.703065 2.769026 5.221884 4.602366 2.177321 6.394749 5.613335 7.806748 7.582586 6.906078 5.359033 1.094580 9.210105 5.773438 4.653872 3.036610 2.574194 5.347417 3.688375 2.519764 3.082288 8.454911 7.366882 4.988403 5.710779 6.319667 1.767977 0.000000 8.386222 9.322876 8.896013 7.407562 4.882016 5.460653 4.880259 4.127690 6.197637 4.740369 5.032538 2.777688 4.829255 5.432268 2.179437 5.885926 5.065194 7.036804 6.910105 6.176949 6.198293 1.094506 8.331302 6.004526 4.924688 2.493805 3.137540 6.255864 4.755310 3.073564 2.524140 7.758815 6.596554 5.705547 6.787398 6.999571 1.768877 1.769376 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4557,-.3153,-1.338;-4.5993,.9263,.4382;-4.4629,-1.2391,.6261;-.4674,3.5392,.156;-.0675,-3.405,-.3076;.9138,2.6444,-1.2518;1.2142,-2.4527,1.1539;1.7243,.1947,.0774;.0372,2.5629,-.3966;.3289,-2.416,.3068;2.3892,1.3162,.7696;2.5897,-.7505,-.6514;.3704,.0995,.0191;3.4847,.86,1.7388;3.4993,-.0479,-1.6658;-.491,1.2348,-.0677;-.3454,-1.1372,.0496;-2.5006,-.0739,-.0097;-1.8751,1.1651,-.0369;-1.7267,-1.228,.0006;2.9732,-.008,2.8877;4.297,-1.0762,-2.4696;-3.9933,-.173,-.064;1.6331,1.8497,1.3477;2.8058,2.0168,.042;1.9562,-1.4431,-1.2047;3.1827,-1.34,.0531;3.9314,1.778,2.135;4.2817,.3433,1.197;4.1883,.6289,-1.1549;2.8824,.5621,-2.333;-2.4517,2.078,-.1018;-2.1913,-2.2042,.037;2.5683,-.9537,2.5237;3.7803,-.2342,3.59;2.18,.5054,3.441;4.9545,-.5813,-3.1892;4.921,-1.6905,-1.8129;3.6334,-1.7462,-3.0252; 0.3637883 0.1708690 0.1442777 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.73D-07 NBFU= 598 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91578439848 -1269.91578439871 -0.000000000237 -1269.91578440 2 1.265334177712e+03 -7.248639473402e+03 2.577357652926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12099 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= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 3.16D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 1.04D+02 1.84D+00. 117 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 8.88D-01 1.18D-01. 117 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 4.01D-03 6.84D-03. 117 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 1.17D-05 2.89D-04. 100 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 2.16D-08 1.33D-05. 47 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 3.43D-11 5.16D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 5.27D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 735 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.521 -0.884 343.293 1.040 1.580 221.027 380.698 -0.022 352.835 1.612 11.850 240.779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37426.700S 2023-02-25T00:49:57.000 -24.72762 -24.72657 -24.72187 -19.18398 -19.18383 -19.18301 -19.18247 -14.57733 -14.57659 -14.36097 -10.44566 -10.27934 -10.25946 -10.25858 -10.22837 -10.22822 -10.22346 -10.20620 -10.20579 -10.16548 -10.16495 -10.15400 -10.14969 -1.33084 -1.26009 -1.25909 -1.24548 -1.23917 -1.08470 -1.08379 -0.98391 -0.91527 -0.85792 -0.83600 -0.78996 -0.78302 -0.74596 -0.72851 -0.72736 -0.70299 -0.67367 -0.64214 -0.62439 -0.61357 -0.60960 -0.60231 -0.59793 -0.58695 -0.56893 -0.56840 -0.55196 -0.54959 -0.54718 -0.53891 -0.53120 -0.50770 -0.49676 -0.48973 -0.48634 -0.47645 -0.45736 -0.45264 -0.45116 -0.44630 -0.43343 -0.42900 -0.42167 -0.41978 -0.41284 -0.40783 -0.39384 -0.38500 -0.37019 -0.35815 -0.35351 -0.35107 -0.34874 -0.34394 -0.34061 -0.33913 -0.33847 -0.33246 -0.32976 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2.75725 2.76398 2.78357 2.78996 2.79462 2.80471 2.81399 2.82447 2.82631 2.83171 2.84774 2.85838 2.86607 2.87119 2.87865 2.88630 2.90723 2.91700 2.92118 2.93651 2.95334 2.96235 2.97827 2.98993 3.00547 3.02440 3.03489 3.08072 3.09777 3.11024 3.14404 3.16060 3.16493 3.18704 3.21057 3.23595 3.26630 3.29916 3.31532 3.33386 3.35396 3.38093 3.38864 3.40492 3.43696 3.46009 3.53467 3.54250 3.55449 3.55641 3.60213 3.61351 3.69140 3.70681 3.72738 3.73933 3.74649 3.75405 3.75763 3.76327 3.77099 3.77955 3.79170 3.80490 3.81850 3.82125 3.82594 3.83812 3.84528 3.85771 3.88887 3.90487 3.91635 3.91963 3.92943 3.95130 3.95750 4.09237 4.09975 4.12158 4.13237 4.15646 4.16080 4.17753 4.19391 4.29551 4.32400 4.52135 4.52345 4.65260 4.72091 4.73683 4.80749 4.86058 4.90110 4.92404 5.04391 5.05896 5.07230 5.08793 5.09126 5.10340 5.11405 5.20834 5.21965 5.68157 5.71520 6.23096 6.23838 6.32151 6.34325 6.36215 6.37905 6.38775 6.40269 6.46549 6.71920 6.73130 23.48359 23.60323 23.86381 23.87309 23.88264 23.92681 23.94133 23.96997 23.97783 23.99343 24.02665 24.05585 24.13809 35.36832 35.39865 35.62529 49.87478 49.88128 49.96909 49.97253 66.74651 66.75619 66.80952 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.084971 -0.128691 -0.119741 -0.037526 -0.048593 -0.038641 -0.009303 0.707377 -0.160866 -0.177087 -0.326875 -0.623395 0.141424 -0.484856 -0.019979 -0.013534 0.039561 -1.025685 -0.309927 -0.354472 -0.471097 -0.691675 1.390816 0.219452 0.202746 0.220040 0.211725 0.166171 0.171965 0.160289 0.164747 0.210851 0.210801 0.150825 0.153702 0.148517 0.155989 0.150765 0.149153 -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 F F F O O O O N N N C C C C C C C C C C C C C -0.084971 -0.128691 -0.119741 -0.037526 -0.048593 -0.038641 -0.009303 0.707377 -0.160866 -0.177087 0.095323 -0.191630 0.141424 -0.146720 0.305056 -0.013534 0.039561 -1.025685 -0.099076 -0.143671 -0.018053 -0.235768 1.390816 -0.00000 1.46160280e+00 1.47316140e-01 1.35329631e-01 3.61521253e+02 -8.84182213e-01 3.43292842e+02 1.03981925e+00 1.58033869e+00 2.21027173e+02 -9.9640 -0.0005 -0.0003 0.0009 4.1366 9.2707 23.7273 28.9545 48.9416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0941 28.9014 48.9136 54.5855 63.8249 82.1524 94.1102 109.1039 112.3373 121.5197 129.9642 157.3758 171.2382 188.7864 198.8170 214.1847 231.5608 245.4085 264.9451 273.4908 299.3495 313.9761 327.0661 371.8237 378.9823 388.9003 406.1188 424.8242 447.1711 453.9975 493.9072 524.1519 563.1137 587.9072 620.6842 659.5366 666.0191 721.7643 730.7253 755.5906 762.1972 779.4120 786.2906 795.7775 813.6624 872.4362 892.2341 904.5129 916.1318 923.1270 934.7250 942.8628 956.3993 996.8347 1041.3118 1042.5259 1055.2527 1089.6088 1095.4999 1112.3154 1123.3006 1135.4229 1139.9456 1177.3361 1182.0237 1256.9621 1283.4712 1290.6711 1299.9255 1303.4732 1311.4828 1342.2502 1347.5536 1354.9337 1368.8172 1383.8778 1401.8860 1405.9619 1413.8191 1422.7230 1440.4494 1455.7932 1469.1278 1476.9602 1480.3632 1481.2956 1487.6155 1491.6119 1494.5758 1497.6261 1505.3064 1507.7697 1552.0148 1575.2863 1651.5867 3019.4314 3024.3453 3033.4841 3035.7978 3047.5946 3050.5038 3066.7882 3068.3793 3083.3498 3087.3960 3090.3209 3102.9783 3114.9467 3119.7053 3216.8739 3218.6303 13.2421 6.5273 4.6690 3.0708 6.9581 10.0583 10.4506 3.4301 4.1306 3.5433 1.9477 4.3457 5.7868 2.9220 5.4518 2.2529 1.9340 3.2565 2.2000 2.8452 6.6145 12.2542 2.5417 5.9528 5.1492 3.5437 3.6168 5.7780 5.8710 9.0081 3.2165 5.7652 10.8150 5.5462 5.5683 5.5742 7.7425 8.6690 4.1606 7.8751 5.7888 1.1753 4.5527 4.5478 1.9750 3.3062 2.8354 1.5099 2.7070 2.0875 1.6640 3.2323 1.4258 2.0056 2.9239 8.9389 1.9674 2.9901 7.7472 2.0132 6.1992 2.3284 2.1402 2.7379 1.8876 1.7583 1.3460 1.6641 3.6812 3.3609 1.3114 2.0292 1.2128 2.4159 5.5088 1.4082 1.4519 1.3114 1.4687 1.3695 3.4076 1.4086 1.0816 1.0526 1.0708 1.0444 1.1688 2.8052 1.3020 1.0879 1.1974 5.3513 5.3425 8.3231 5.8811 1.0356 1.0414 1.0625 1.0627 1.0630 1.0631 1.0979 1.0987 1.1011 1.1025 1.1010 1.1033 1.1027 1.0980 1.0930 1.0930 0.0042 0.0032 0.0066 0.0054 0.0167 0.0400 0.0545 0.0241 0.0307 0.0308 0.0194 0.0634 0.1000 0.0614 0.1270 0.0609 0.0611 0.1156 0.0910 0.1254 0.3492 0.7118 0.1602 0.4849 0.4357 0.3158 0.3515 0.6144 0.6917 1.0939 0.4623 0.9332 2.0205 1.1294 1.2639 1.4286 2.0235 2.6608 1.3089 2.6490 1.9814 0.4207 1.6584 1.6968 0.7704 1.4827 1.3299 0.7278 1.3386 1.0481 0.8566 1.6930 0.7684 1.1742 1.8680 5.7241 1.2908 2.0916 5.4780 1.4676 4.6087 1.7685 1.6386 2.2360 1.5538 1.6368 1.3064 1.6333 3.6650 3.3644 1.3290 2.1540 1.2976 2.6132 6.0813 1.5890 1.6812 1.5273 1.7297 1.6332 4.1658 1.7589 1.3754 1.3528 1.3825 1.3502 1.5239 3.6773 1.7135 1.4376 1.5986 7.1677 7.5820 12.1690 9.4518 5.5630 5.6122 5.7607 5.7703 5.8170 5.8284 6.0840 6.0945 6.1675 6.1920 6.1950 6.2591 6.3042 6.2960 6.6639 6.6713 0.1299 1.0175 1.9550 1.4310 7.9961 2.4995 8.1862 6.7038 2.0748 2.4329 0.3651 5.5513 2.0645 2.9930 2.6125 2.8895 2.1218 0.0486 2.8516 2.1911 0.4675 2.5716 9.1061 3.3235 9.2953 11.3545 7.6495 10.4392 40.2085 2.9932 25.2954 6.4214 0.3688 0.2092 21.3007 29.5840 45.5846 43.7508 13.2178 84.5952 4.7457 21.4115 43.8208 26.8739 31.0149 18.1223 49.7791 11.1578 4.8806 36.7102 97.9173 39.4572 0.4363 15.0884 26.2396 427.5383 11.9547 13.5978 354.0690 10.8927 181.0930 139.0672 43.5072 20.7526 21.4029 309.6511 19.0590 572.4165 873.6567 823.7412 72.0817 52.5057 3.6821 14.5977 312.2685 35.6180 39.6335 10.9113 41.3334 51.7633 62.6346 73.2623 25.1087 4.2330 7.9309 5.1679 17.0557 60.2273 148.7659 32.3369 133.9668 732.9067 683.1858 181.7092 476.0121 46.0070 45.3370 25.5585 3.6024 136.9307 21.1385 36.2615 3.9156 80.4650 69.5215 59.9628 38.3074 64.8764 26.7306 13.5858 15.5737 -0.08 0.46 0.04 0.04 -0.15 0.47 0.02 -0.22 -0.28 -0.02 -0.01 -0.15 0.02 -0.01 -0.01 -0.00 -0.05 -0.11 0.01 -0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.02 -0.11 0.01 -0.01 -0.01 -0.02 0.02 -0.04 0.02 -0.01 0.02 0.00 -0.01 -0.04 -0.07 0.04 0.03 0.08 -0.03 0.05 -0.00 -0.02 -0.06 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.00 -0.02 -0.03 0.01 -0.02 0.01 -0.14 0.09 0.04 0.10 -0.05 0.10 -0.00 0.01 0.06 -0.04 0.05 -0.09 0.02 -0.00 -0.04 0.04 -0.01 -0.00 -0.01 -0.01 0.05 -0.07 0.05 0.02 -0.05 0.01 0.08 0.06 -0.04 0.08 0.12 -0.03 0.02 -0.00 -0.02 -0.04 0.01 -0.02 0.03 -0.15 0.09 0.05 -0.18 0.09 0.08 -0.15 0.13 -0.01 0.14 -0.07 0.13 0.06 -0.05 0.14 0.12 -0.05 0.08 -0.07 -0.12 0.15 0.03 0.05 0.03 0.04 0.07 0.23 -0.02 0.01 -0.13 0.01 0.02 -0.20 0.04 -0.03 -0.05 -0.01 -0.06 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Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction trifluralin CONF4 water 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2136.0591526377 39 39 39 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 -0.0475533194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171933 0.000000 2.170478 2.177839 0.000000 5.744186 4.896843 6.246293 0.000000 5.464827 6.313029 4.988201 6.971145 0.000000 6.131879 6.016900 6.893277 2.165725 6.200879 0.000000 6.551818 6.762197 5.829291 6.302875 2.164712 5.644364 0.000000 6.360537 6.376041 6.374780 3.999446 4.039411 2.902620 2.903041 0.000000 5.418178 4.987229 5.979246 1.230080 5.969520 1.227425 5.380130 2.946122 0.000000 5.478177 5.956109 4.944450 6.010017 1.230024 5.327221 1.225886 2.969050 5.036753 0.000000 7.345584 7.007284 7.314473 3.671350 5.430112 2.833252 3.966472 1.476161 2.906301 4.288149 0.000000 7.092151 7.461967 7.183941 5.329100 3.771649 3.833386 2.837003 1.474265 4.190345 2.967008 2.516096 0.000000 5.030434 5.055437 5.051775 3.542918 3.546834 2.896141 2.917762 1.358517 2.520398 2.532153 2.473751 2.469279 0.000000 8.596431 8.188261 8.295065 5.030201 5.915776 4.328707 4.058434 2.510338 4.398351 4.768806 1.532166 3.017920 3.637946 0.000000 7.966337 8.424068 8.370707 5.649924 5.083072 3.755692 4.353839 2.499707 4.518185 4.421647 3.004057 1.533037 3.556856 3.523611 0.000000 4.442479 4.150833 4.730462 2.315288 4.665330 2.315752 4.242416 2.451663 1.466598 3.760415 3.000605 3.711198 1.427804 4.382970 4.485804 0.000000 4.415420 4.743965 4.158901 4.679134 2.312589 4.192844 2.320013 2.461328 3.746456 1.468351 3.743724 3.042273 1.429153 4.638037 4.348691 2.379359 0.000000 2.375956 2.367615 2.369031 4.149142 4.135866 4.537700 4.562103 4.234355 3.680045 3.686666 5.142998 5.175020 2.876383 6.305036 6.224410 2.398881 2.403999 0.000000 3.247177 2.775640 3.593947 2.766717 4.922121 3.382668 4.904175 3.729711 2.395808 4.219005 4.342593 4.897114 2.486184 5.654568 5.745407 1.386194 2.765549 1.388237 0.000000 3.173748 3.617295 2.806803 4.933105 2.754506 4.851451 3.388033 3.733502 4.199967 2.393784 4.899475 4.391340 2.481946 5.877002 5.610782 2.756261 1.385138 1.389639 2.398033 0.000000 8.552190 8.013508 7.869274 5.646507 5.567355 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7.161600 6.678169 5.705131 2.957955 4.218627 2.670792 2.092828 4.514834 2.424761 3.420390 1.089531 2.528258 4.037900 2.130833 3.801703 2.638977 4.813131 4.779712 3.881061 4.454357 2.685872 6.189597 4.178757 3.774506 0.000000 7.831361 8.114424 7.667627 6.094256 3.867592 4.767208 2.514898 2.117206 5.032781 3.060428 2.863233 1.093375 3.159438 2.787917 2.173593 4.487782 3.533859 5.822947 5.644901 4.910878 3.138881 2.770465 7.271193 3.775090 3.377896 1.759824 0.000000 9.315987 8.739432 9.046718 5.134991 6.987222 4.618139 5.122890 3.407595 4.710649 5.823177 2.110877 3.994693 4.469354 1.095096 4.238717 4.970385 5.580106 7.028507 6.229647 6.753142 2.162063 5.429724 8.452403 2.430450 2.388472 5.042846 3.823143 0.000000 9.121563 8.932441 8.904918 5.818203 5.935480 4.757575 4.150800 2.795681 5.047985 4.902143 2.170376 2.734240 4.092101 1.093469 2.993456 5.017287 4.991815 6.901462 6.332809 6.324621 2.166584 3.931784 8.386468 3.050743 2.512550 3.790439 2.312980 1.749504 0.000000 8.697416 8.935860 9.027988 5.644854 5.924765 3.846333 4.865429 2.789016 4.641933 5.128672 2.722646 2.170719 4.029316 2.986972 1.092605 4.842049 5.012417 6.822582 6.188926 6.306380 4.269045 2.155777 8.292907 3.779281 2.295715 3.045982 2.519370 3.494266 2.371007 0.000000 7.457056 7.986740 8.121121 5.126325 5.342449 3.062735 4.902033 2.699250 3.980945 4.728362 3.230730 2.153164 3.472222 4.126813 1.094440 4.118691 4.356869 5.897347 5.316863 5.467453 5.252444 2.168780 7.277585 4.094667 2.786110 2.480191 3.066152 4.747778 3.803467 1.760042 0.000000 3.357470 2.496090 3.946894 2.477612 5.982511 3.601381 5.961787 4.584526 2.552713 5.300389 4.977367 5.806710 3.448667 6.333408 6.510029 2.134546 3.846663 2.154425 1.081642 3.386120 6.535904 7.816641 2.728568 4.340353 5.259765 5.748394 6.591845 6.770293 7.073498 6.877400 5.977303 0.000000 3.253584 3.969847 2.537389 5.997686 2.464007 5.900205 3.592651 4.592220 5.280101 2.543437 5.823370 5.044313 3.445226 6.671043 6.319258 3.837837 2.132207 2.153162 3.384964 1.081774 6.294613 7.046555 2.717205 5.725254 6.541252 4.395812 5.443065 7.599161 7.052367 7.081466 6.245897 4.292369 0.000000 8.040975 7.697956 7.288309 5.916742 4.579638 5.471657 2.440654 2.831188 5.225091 3.473881 2.874298 3.181733 3.494717 2.178403 4.386332 4.567791 3.826794 5.734642 5.548915 4.988772 1.091180 5.285549 7.096531 3.180661 3.878084 3.809936 2.575013 3.077546 2.525573 4.319934 5.097427 6.425319 5.513774 0.000000 9.598143 9.027683 8.817282 6.638877 6.328621 6.320394 4.176228 4.092631 6.142351 5.239442 3.506257 4.435551 4.948773 2.170671 5.266668 5.812192 5.510997 7.241114 6.862732 6.648161 1.093558 6.139628 8.589836 3.739135 4.313429 5.270520 3.753620 2.487766 2.512326 4.840058 6.043361 7.603532 7.222569 1.767376 0.000000 8.218589 7.426504 7.422557 5.196548 5.864726 5.310525 3.861821 3.408526 4.853086 4.667336 2.799602 4.300378 3.892148 2.173864 5.303473 4.469631 4.536193 5.843879 5.382875 5.486596 1.095016 6.474454 7.131289 2.547157 3.772203 5.042777 3.986061 2.528371 3.078850 5.017116 5.816817 6.039611 6.167482 1.766675 1.769266 0.000000 9.594262 10.329883 10.182111 7.587222 6.441843 5.521406 6.029469 4.659073 6.470287 6.081476 5.084584 3.472935 5.636550 5.340657 2.173151 6.534174 6.235964 8.120678 7.722058 7.431739 6.417355 1.093137 9.486633 6.125802 4.669874 3.697355 3.771943 5.912701 4.532790 2.487958 2.516767 8.453114 8.006527 6.202457 6.888930 7.269027 0.000000 9.488925 10.126781 9.706131 7.762787 5.485499 5.929916 4.808639 4.164821 6.629389 5.109497 4.703065 2.769026 5.221884 4.602366 2.177321 6.394749 5.613335 7.806748 7.582586 6.906078 5.359033 1.094580 9.210105 5.773438 4.653872 3.036610 2.574194 5.347417 3.688375 2.519764 3.082288 8.454911 7.366882 4.988403 5.710779 6.319667 1.767977 0.000000 8.386222 9.322876 8.896013 7.407562 4.882016 5.460653 4.880259 4.127690 6.197637 4.740369 5.032538 2.777688 4.829255 5.432268 2.179437 5.885926 5.065194 7.036804 6.910105 6.176949 6.198293 1.094506 8.331302 6.004526 4.924688 2.493805 3.137540 6.255864 4.755310 3.073564 2.524140 7.758815 6.596554 5.705547 6.787398 6.999571 1.768877 1.769376 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4557,-.3153,-1.338;-4.5993,.9263,.4382;-4.4629,-1.2391,.6261;-.4674,3.5392,.156;-.0675,-3.405,-.3076;.9138,2.6444,-1.2518;1.2142,-2.4527,1.1539;1.7243,.1947,.0774;.0372,2.5629,-.3966;.3289,-2.416,.3068;2.3892,1.3162,.7696;2.5897,-.7505,-.6514;.3704,.0995,.0191;3.4847,.86,1.7388;3.4993,-.0479,-1.6658;-.491,1.2348,-.0677;-.3454,-1.1372,.0496;-2.5006,-.0739,-.0097;-1.8751,1.1651,-.0369;-1.7267,-1.228,.0006;2.9732,-.008,2.8877;4.297,-1.0762,-2.4696;-3.9933,-.173,-.064;1.6331,1.8497,1.3477;2.8058,2.0168,.042;1.9562,-1.4431,-1.2047;3.1827,-1.34,.0531;3.9314,1.778,2.135;4.2817,.3433,1.197;4.1883,.6289,-1.1549;2.8824,.5621,-2.333;-2.4517,2.078,-.1018;-2.1913,-2.2042,.037;2.5683,-.9537,2.5237;3.7803,-.2342,3.59;2.18,.5054,3.441;4.9545,-.5813,-3.1892;4.921,-1.6905,-1.8129;3.6334,-1.7462,-3.0252; 0.3637883 0.1708690 0.1442777 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.73D-07 NBFU= 598 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91578439850 -1269.91578440 1 1.265334177673e+03 -7.248639473337e+03 2.577357652900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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. PT310.900S 2023-02-25T00:50:38.000 -24.72762 -24.72657 -24.72187 -19.18398 -19.18383 -19.18301 -19.18247 -14.57733 -14.57659 -14.36097 -10.44566 -10.27934 -10.25946 -10.25858 -10.22837 -10.22822 -10.22346 -10.20620 -10.20579 -10.16548 -10.16495 -10.15400 -10.14969 -1.33084 -1.26009 -1.25909 -1.24548 -1.23917 -1.08470 -1.08379 -0.98391 -0.91527 -0.85792 -0.83600 -0.78996 -0.78302 -0.74596 -0.72851 -0.72736 -0.70299 -0.67367 -0.64214 -0.62439 -0.61357 -0.60960 -0.60231 -0.59793 -0.58695 -0.56893 -0.56840 -0.55196 -0.54959 -0.54718 -0.53891 -0.53120 -0.50770 -0.49676 -0.48973 -0.48634 -0.47645 -0.45736 -0.45264 -0.45116 -0.44630 -0.43343 -0.42900 -0.42167 -0.41978 -0.41284 -0.40783 -0.39384 -0.38500 -0.37019 -0.35815 -0.35351 -0.35107 -0.34874 -0.34394 -0.34061 -0.33913 -0.33847 -0.33246 -0.32976 -0.32619 -0.31084 -0.29787 -0.23451 -0.11675 -0.11020 -0.04763 -0.04034 0.00534 0.01510 0.02165 0.02340 0.02892 0.03710 0.04046 0.04124 0.04847 0.04951 0.05763 0.06100 0.06471 0.07142 0.07227 0.08262 0.08441 0.08639 0.08741 0.08815 0.09435 0.09796 0.10559 0.10757 0.11124 0.11284 0.11692 0.11964 0.12479 0.12798 0.12968 0.13193 0.13729 0.14149 0.14494 0.15028 0.15119 0.15662 0.15692 0.15974 0.16425 0.16812 0.17066 0.17443 0.17767 0.17880 0.18564 0.18945 0.19185 0.19428 0.19677 0.19898 0.20365 0.20582 0.20999 0.21072 0.21280 0.21632 0.21953 0.22521 0.22609 0.22850 0.23164 0.23803 0.23941 0.24196 0.24549 0.24724 0.24761 0.25383 0.25710 0.26079 0.26277 0.26687 0.27079 0.27424 0.27652 0.27977 0.28441 0.28512 0.29082 0.29635 0.29815 0.30089 0.30451 0.31367 0.31619 0.32016 0.32111 0.32694 0.33041 0.33455 0.33780 0.34102 0.34394 0.34837 0.35194 0.35376 0.35733 0.36312 0.36782 0.37129 0.37720 0.37963 0.38315 0.38738 0.39235 0.39503 0.39889 0.40245 0.40869 0.41301 0.41476 0.42371 0.42606 0.43627 0.44227 0.44481 0.44754 0.44865 0.45259 0.46004 0.46330 0.47325 0.47827 0.48364 0.48827 0.49295 0.49856 0.50535 0.51249 0.51770 0.52411 0.52941 0.53947 0.55907 0.56781 0.57572 0.58050 0.58926 0.59726 0.60306 0.61363 0.62137 0.62429 0.63245 0.63796 0.64165 0.64932 0.65089 0.66591 0.66869 0.67595 0.67956 0.68457 0.68892 0.69293 0.69502 0.70702 0.71157 0.71444 0.71833 0.72663 0.73039 0.74333 0.74910 0.75207 0.75367 0.75953 0.76826 0.77113 0.77812 0.78527 0.79155 0.79933 0.80350 0.81057 0.84052 0.85821 0.86622 0.87327 0.87957 0.88634 0.89606 0.90472 0.91131 0.92434 0.93103 0.94056 0.94978 0.96167 0.96917 0.98072 0.98469 0.99359 1.00686 1.01489 1.01894 1.02980 1.04663 1.05458 1.06352 1.07099 1.07522 1.08760 1.08929 1.10121 1.11231 1.12599 1.14628 1.15878 1.17239 1.17995 1.18612 1.19576 1.19946 1.20708 1.21590 1.21889 1.23472 1.24499 1.25011 1.25643 1.28075 1.28535 1.30331 1.31591 1.34056 1.35357 1.35842 1.37413 1.38105 1.39044 1.40333 1.41271 1.41991 1.42467 1.43512 1.43526 1.44603 1.45277 1.46079 1.47131 1.48150 1.48657 1.49219 1.49721 1.50494 1.51453 1.52508 1.53678 1.54467 1.54940 1.55958 1.56371 1.57309 1.57410 1.58241 1.58939 1.59682 1.59731 1.60815 1.61825 1.62776 1.63133 1.64066 1.64465 1.65695 1.65924 1.66599 1.67377 1.68607 1.69192 1.69851 1.70441 1.72482 1.72797 1.73896 1.74793 1.75611 1.76013 1.76463 1.78711 1.79023 1.79377 1.80238 1.81081 1.81344 1.81973 1.82842 1.83637 1.84549 1.85792 1.87479 1.88135 1.89766 1.90706 1.91692 1.93008 1.94297 1.95060 1.98116 1.98982 1.99880 2.01568 2.03869 2.05067 2.06647 2.06962 2.07876 2.09666 2.11167 2.12810 2.13731 2.14213 2.15493 2.16680 2.16994 2.18209 2.19166 2.21250 2.21731 2.22756 2.23945 2.25636 2.27401 2.29367 2.29885 2.31779 2.32299 2.34339 2.36181 2.36491 2.37661 2.38647 2.39579 2.43190 2.43618 2.45561 2.46523 2.48265 2.49144 2.52846 2.52888 2.53837 2.54350 2.55424 2.56740 2.57838 2.58700 2.58781 2.59918 2.61308 2.62902 2.64707 2.66000 2.67099 2.68097 2.68552 2.69077 2.71161 2.72109 2.72860 2.73771 2.75111 2.75175 2.75725 2.76398 2.78357 2.78996 2.79462 2.80471 2.81399 2.82447 2.82631 2.83171 2.84774 2.85838 2.86607 2.87119 2.87865 2.88630 2.90723 2.91700 2.92118 2.93651 2.95334 2.96235 2.97827 2.98993 3.00547 3.02440 3.03489 3.08072 3.09777 3.11024 3.14404 3.16060 3.16493 3.18704 3.21057 3.23595 3.26630 3.29916 3.31532 3.33386 3.35396 3.38093 3.38864 3.40492 3.43696 3.46009 3.53467 3.54250 3.55449 3.55641 3.60213 3.61351 3.69140 3.70681 3.72738 3.73933 3.74649 3.75405 3.75763 3.76327 3.77099 3.77955 3.79170 3.80490 3.81850 3.82125 3.82594 3.83812 3.84528 3.85771 3.88887 3.90487 3.91635 3.91963 3.92943 3.95130 3.95750 4.09237 4.09975 4.12158 4.13237 4.15646 4.16080 4.17753 4.19391 4.29551 4.32400 4.52135 4.52345 4.65260 4.72091 4.73683 4.80749 4.86058 4.90110 4.92404 5.04391 5.05896 5.07230 5.08793 5.09126 5.10340 5.11406 5.20834 5.21965 5.68157 5.71520 6.23096 6.23838 6.32151 6.34325 6.36215 6.37905 6.38775 6.40269 6.46549 6.71920 6.73130 23.48359 23.60323 23.86381 23.87309 23.88264 23.92681 23.94133 23.96997 23.97783 23.99343 24.02665 24.05585 24.13809 35.36832 35.39865 35.62529 49.87478 49.88128 49.96909 49.97253 66.74651 66.75619 66.80952 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.084971 -0.128691 -0.119741 -0.037526 -0.048593 -0.038641 -0.009302 0.707377 -0.160866 -0.177087 -0.326875 -0.623395 0.141424 -0.484856 -0.019979 -0.013534 0.039561 -1.025685 -0.309927 -0.354472 -0.471097 -0.691675 1.390816 0.219452 0.202746 0.220040 0.211725 0.166171 0.171965 0.160289 0.164747 0.210851 0.210801 0.150825 0.153702 0.148517 0.155989 0.150765 0.149153 -0.00000 3.7150 0.3744 0.3440 3.7497 -133.3773 -164.5319 -137.0908 2.4587 -0.6866 5.6051 11.6227 -19.5319 7.9092 2.4587 -0.6866 5.6051 53.5652 -10.2453 -2.1824 -37.3464 11.1482 1.3026 -13.9322 2.3007 4.9299 19.5562 -6164.4439 -2829.4754 -1305.5032 11.1166 1.1360 53.3192 6.1119 -2.8472 2.2894 -1367.0718 -1214.0071 -626.0407 7.5354 19.1739 11.3316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-25T00:00:00.000 0 Wavefunction trifluralin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9157844 RMSD=4.815e-09 Dipole=1.4660431,-0.0663229,-0.1504 Quadrupole=8.7715208,-14.9798256,6.2083048,-0.6222625,0.2472965,3.2621176 PG=C01 [X(C13H16F3N3O4)] 0 -4.315181432 0.0290699229 1.3775520377 0 -4.4100613642 -1.1378920066 -0.4517895424 0 -4.3851780456 1.0378962186 -0.5429538944 0 -0.1487587369 -3.5463546091 -0.3115095524 0 -0.0979321796 3.3816322494 0.4613240294 0 1.1967579073 -2.6459383816 1.1269620057 0 1.2185167686 2.5620663851 -1.049058042 0 1.8710380981 -0.1011589313 -0.0955952302 0 0.3101556208 -2.5712055254 0.281431176 0 0.3431089301 2.4424489626 -0.1992645522 0 2.5863634541 -1.1552927345 -0.8413586949 0 2.6932441643 0.853554729 0.6698817117 0 0.5145491819 -0.0778850558 -0.025133911 0 3.649331434 -0.6009799443 -1.7954913377 0 3.6456433707 0.1537818879 1.6463329811 0 -0.2873972731 -1.2584959044 0.0156595059 0 -0.2632556868 1.1207130146 0.004181186 0 -2.361228737 -0.0528031835 0.0282816367 0 -1.6734545571 -1.258264702 -0.0038265554 0 -1.6469279082 1.1386243768 0.0653067331 0 3.0851019071 0.290149549 -2.901185971 0 4.3966205145 1.1845427584 2.4908033707 0 -3.8565299625 -0.0325631986 0.0958224936 0 1.8535674887 -1.7004005056 -1.4384693565 0 3.0438182076 -1.8654629142 -0.1484253341 0 2.0299836757 1.4875246633 1.2574573392 0 3.2497950504 1.50334198 -0.0109234844 0 4.1387775921 -1.4764013913 -2.2351672064 0 4.423479894 -0.0690007747 -1.2357004253 0 4.3638845365 -0.463522801 1.1014929955 0 3.0658641633 -0.5160347995 2.2889840615 0 -2.2023998562 -2.2013600556 0.023320784 0 -2.1608173639 2.0904890761 0.075600653 0 2.635680213 1.1967297912 -2.4927664802 0 3.8739164667 0.5883312031 -3.5974106662 0 2.3144493528 -0.2379455034 -3.4723870361 0 5.0841914146 0.6923426018 3.1835759167 0 4.9832612789 1.8586041092 1.8586643549 0 3.7044597374 1.7943869572 3.0798256971 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3152,.0291,1.3776;-4.4101,-1.1379,-.4518;-4.3852,1.0379,-.543;-.1488,-3.5464,-.3115;-.0979,3.3816,.4613;1.1968,-2.6459,1.127;1.2185,2.5621,-1.0491;1.871,-.1012,-.0956;.3102,-2.5712,.2814;.3431,2.4424,-.1993;2.5864,-1.1553,-.8414;2.6932,.8536,.6699;.5145,-.0779,-.0251;3.6493,-.601,-1.7955;3.6456,.1538,1.6463;-.2874,-1.2585,.0157;-.2633,1.1207,.0042;-2.3612,-.0528,.0283;-1.6735,-1.2583,-.0038;-1.6469,1.1386,.0653;3.0851,.2902,-2.9012;4.3966,1.1845,2.4908;-3.8565,-.0326,.0958;1.8536,-1.7004,-1.4385;3.0438,-1.8655,-.1484;2.03,1.4875,1.2575;3.2498,1.5033,-.0109;4.1388,-1.4764,-2.2352;4.4235,-.069,-1.2357;4.3639,-.4635,1.1015;3.0659,-.516,2.289;-2.2024,-2.2014,.0233;-2.1608,2.0905,.0756;2.6357,1.1967,-2.4928;3.8739,.5883,-3.5974;2.3144,-.2379,-3.4724;5.0842,.6923,3.1836;4.9833,1.8586,1.8587;3.7045,1.7944,3.0798; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 trifluralin CONF4 water 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2136.0591526377 39 39 39 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 -0.0475533194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171933 0.000000 2.170478 2.177839 0.000000 5.744186 4.896843 6.246293 0.000000 5.464827 6.313029 4.988201 6.971145 0.000000 6.131879 6.016900 6.893277 2.165725 6.200879 0.000000 6.551818 6.762197 5.829291 6.302875 2.164712 5.644364 0.000000 6.360537 6.376041 6.374780 3.999446 4.039411 2.902620 2.903041 0.000000 5.418178 4.987229 5.979246 1.230080 5.969520 1.227425 5.380130 2.946122 0.000000 5.478177 5.956109 4.944450 6.010017 1.230024 5.327221 1.225886 2.969050 5.036753 0.000000 7.345584 7.007284 7.314473 3.671350 5.430112 2.833252 3.966472 1.476161 2.906301 4.288149 0.000000 7.092151 7.461967 7.183941 5.329100 3.771649 3.833386 2.837003 1.474265 4.190345 2.967008 2.516096 0.000000 5.030434 5.055437 5.051775 3.542918 3.546834 2.896141 2.917762 1.358517 2.520398 2.532153 2.473751 2.469279 0.000000 8.596431 8.188261 8.295065 5.030201 5.915776 4.328707 4.058434 2.510338 4.398351 4.768806 1.532166 3.017920 3.637946 0.000000 7.966337 8.424068 8.370707 5.649924 5.083072 3.755692 4.353839 2.499707 4.518185 4.421647 3.004057 1.533037 3.556856 3.523611 0.000000 4.442479 4.150833 4.730462 2.315288 4.665330 2.315752 4.242416 2.451663 1.466598 3.760415 3.000605 3.711198 1.427804 4.382970 4.485804 0.000000 4.415420 4.743965 4.158901 4.679134 2.312589 4.192844 2.320013 2.461328 3.746456 1.468351 3.743724 3.042273 1.429153 4.638037 4.348691 2.379359 0.000000 2.375956 2.367615 2.369031 4.149142 4.135866 4.537700 4.562103 4.234355 3.680045 3.686666 5.142998 5.175020 2.876383 6.305036 6.224410 2.398881 2.403999 0.000000 3.247177 2.775640 3.593947 2.766717 4.922121 3.382668 4.904175 3.729711 2.395808 4.219005 4.342593 4.897114 2.486184 5.654568 5.745407 1.386194 2.765549 1.388237 0.000000 3.173748 3.617295 2.806803 4.933105 2.754506 4.851451 3.388033 3.733502 4.199967 2.393784 4.899475 4.391340 2.481946 5.877002 5.610782 2.756261 1.385138 1.389639 2.398033 0.000000 8.552190 8.013508 7.869274 5.646507 5.567355 5.330331 3.475072 3.081949 5.100660 4.410363 2.565333 3.636413 3.874902 1.528080 4.583965 4.720174 4.510265 6.193700 5.782399 5.649079 0.000000 8.858326 9.571322 9.292210 7.134061 5.398795 5.174144 4.952629 3.836802 5.973790 5.024913 4.455913 2.515313 4.795221 4.703069 1.529564 5.833935 5.282216 7.298189 7.002592 6.512267 5.620816 0.000000 1.362714 1.352046 1.354026 5.124472 5.090911 5.781756 5.813687 5.731176 4.882666 4.883618 6.606792 6.634327 4.372987 7.761322 7.662990 3.774658 3.774926 1.496963 2.505612 2.500990 7.567857 8.679388 0.000000 6.998179 6.365768 6.871838 2.947354 5.765815 2.811917 4.327072 2.088346 2.469510 4.580427 1.091180 3.416561 2.534372 2.135640 4.020638 2.625548 3.810625 4.757146 3.833219 4.751302 2.760164 5.498109 6.143366 0.000000 7.750660 7.495446 7.985933 3.611723 6.146088 2.376423 4.872974 2.119192 2.855829 5.084734 1.092595 2.861046 3.099651 2.162959 2.767797 3.390034 4.458394 5.703639 4.758388 5.574345 3.496578 4.254191 7.143807 1.762996 0.000000 6.511730 7.161600 6.678169 5.705131 2.957955 4.218627 2.670792 2.092828 4.514834 2.424761 3.420390 1.089531 2.528258 4.037900 2.130833 3.801703 2.638977 4.813131 4.779712 3.881061 4.454357 2.685872 6.189597 4.178757 3.774506 0.000000 7.831361 8.114424 7.667627 6.094256 3.867592 4.767208 2.514898 2.117206 5.032781 3.060428 2.863233 1.093375 3.159438 2.787917 2.173593 4.487782 3.533859 5.822947 5.644901 4.910878 3.138881 2.770465 7.271193 3.775090 3.377896 1.759824 0.000000 9.315987 8.739432 9.046718 5.134991 6.987222 4.618139 5.122890 3.407595 4.710649 5.823177 2.110877 3.994693 4.469354 1.095096 4.238717 4.970385 5.580106 7.028507 6.229647 6.753142 2.162063 5.429724 8.452403 2.430450 2.388472 5.042846 3.823143 0.000000 9.121563 8.932441 8.904918 5.818203 5.935480 4.757575 4.150800 2.795681 5.047985 4.902143 2.170376 2.734240 4.092101 1.093469 2.993456 5.017287 4.991815 6.901462 6.332809 6.324621 2.166584 3.931784 8.386468 3.050743 2.512550 3.790439 2.312980 1.749504 0.000000 8.697416 8.935860 9.027988 5.644854 5.924765 3.846333 4.865429 2.789016 4.641933 5.128672 2.722646 2.170719 4.029316 2.986972 1.092605 4.842049 5.012417 6.822582 6.188926 6.306380 4.269045 2.155777 8.292907 3.779281 2.295715 3.045982 2.519370 3.494266 2.371007 0.000000 7.457056 7.986740 8.121121 5.126325 5.342449 3.062735 4.902033 2.699250 3.980945 4.728362 3.230730 2.153164 3.472222 4.126813 1.094440 4.118691 4.356869 5.897347 5.316863 5.467453 5.252444 2.168780 7.277585 4.094667 2.786110 2.480191 3.066152 4.747778 3.803467 1.760042 0.000000 3.357470 2.496090 3.946894 2.477612 5.982511 3.601381 5.961787 4.584526 2.552713 5.300389 4.977367 5.806710 3.448667 6.333408 6.510029 2.134546 3.846663 2.154425 1.081642 3.386120 6.535904 7.816641 2.728568 4.340353 5.259765 5.748394 6.591845 6.770293 7.073498 6.877400 5.977303 0.000000 3.253584 3.969847 2.537389 5.997686 2.464007 5.900205 3.592651 4.592220 5.280101 2.543437 5.823370 5.044313 3.445226 6.671043 6.319258 3.837837 2.132207 2.153162 3.384964 1.081774 6.294613 7.046555 2.717205 5.725254 6.541252 4.395812 5.443065 7.599161 7.052367 7.081466 6.245897 4.292369 0.000000 8.040975 7.697956 7.288309 5.916742 4.579638 5.471657 2.440654 2.831188 5.225091 3.473881 2.874298 3.181733 3.494717 2.178403 4.386332 4.567791 3.826794 5.734642 5.548915 4.988772 1.091180 5.285549 7.096531 3.180661 3.878084 3.809936 2.575013 3.077546 2.525573 4.319934 5.097427 6.425319 5.513774 0.000000 9.598143 9.027683 8.817282 6.638877 6.328621 6.320394 4.176228 4.092631 6.142351 5.239442 3.506257 4.435551 4.948773 2.170671 5.266668 5.812192 5.510997 7.241114 6.862732 6.648161 1.093558 6.139628 8.589836 3.739135 4.313429 5.270520 3.753620 2.487766 2.512326 4.840058 6.043361 7.603532 7.222569 1.767376 0.000000 8.218589 7.426504 7.422557 5.196548 5.864726 5.310525 3.861821 3.408526 4.853086 4.667336 2.799602 4.300378 3.892148 2.173864 5.303473 4.469631 4.536193 5.843879 5.382875 5.486596 1.095016 6.474454 7.131289 2.547157 3.772203 5.042777 3.986061 2.528371 3.078850 5.017116 5.816817 6.039611 6.167482 1.766675 1.769266 0.000000 9.594262 10.329883 10.182111 7.587222 6.441843 5.521406 6.029469 4.659073 6.470287 6.081476 5.084584 3.472935 5.636550 5.340657 2.173151 6.534174 6.235964 8.120678 7.722058 7.431739 6.417355 1.093137 9.486633 6.125802 4.669874 3.697355 3.771943 5.912701 4.532790 2.487958 2.516767 8.453114 8.006527 6.202457 6.888930 7.269027 0.000000 9.488925 10.126781 9.706131 7.762787 5.485499 5.929916 4.808639 4.164821 6.629389 5.109497 4.703065 2.769026 5.221884 4.602366 2.177321 6.394749 5.613335 7.806748 7.582586 6.906078 5.359033 1.094580 9.210105 5.773438 4.653872 3.036610 2.574194 5.347417 3.688375 2.519764 3.082288 8.454911 7.366882 4.988403 5.710779 6.319667 1.767977 0.000000 8.386222 9.322876 8.896013 7.407562 4.882016 5.460653 4.880259 4.127690 6.197637 4.740369 5.032538 2.777688 4.829255 5.432268 2.179437 5.885926 5.065194 7.036804 6.910105 6.176949 6.198293 1.094506 8.331302 6.004526 4.924688 2.493805 3.137540 6.255864 4.755310 3.073564 2.524140 7.758815 6.596554 5.705547 6.787398 6.999571 1.768877 1.769376 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4557,-.3153,-1.338;-4.5993,.9263,.4382;-4.4629,-1.2391,.6261;-.4674,3.5392,.156;-.0675,-3.405,-.3076;.9138,2.6444,-1.2518;1.2142,-2.4527,1.1539;1.7243,.1947,.0774;.0372,2.5629,-.3966;.3289,-2.416,.3068;2.3892,1.3162,.7696;2.5897,-.7505,-.6514;.3704,.0995,.0191;3.4847,.86,1.7388;3.4993,-.0479,-1.6658;-.491,1.2348,-.0677;-.3454,-1.1372,.0496;-2.5006,-.0739,-.0097;-1.8751,1.1651,-.0369;-1.7267,-1.228,.0006;2.9732,-.008,2.8877;4.297,-1.0762,-2.4696;-3.9933,-.173,-.064;1.6331,1.8497,1.3477;2.8058,2.0168,.042;1.9562,-1.4431,-1.2047;3.1827,-1.34,.0531;3.9314,1.778,2.135;4.2817,.3433,1.197;4.1883,.6289,-1.1549;2.8824,.5621,-2.333;-2.4517,2.078,-.1018;-2.1913,-2.2042,.037;2.5683,-.9537,2.5237;3.7803,-.2342,3.59;2.18,.5054,3.441;4.9545,-.5813,-3.1892;4.921,-1.6905,-1.8129;3.6334,-1.7462,-3.0252; 0.3637883 0.1708690 0.1442777 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.73D-07 NBFU= 598 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91578439850 -1269.91578440 1 1.265334177673e+03 -7.248639473337e+03 2.577357652900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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 2.4485 506.37 0.0656 0.000 87 88 0.70483 -1269.82580375 2 Singlet-A 2.6919 460.58 0.0226 0.000 87 89 0.70376 3 Singlet-A 3.7964 326.58 0.0212 0.000 77 88 0.11091 77 89 -0.10260 83 88 -0.12006 83 89 0.10968 84 88 0.25438 84 89 -0.18701 85 88 0.24419 85 89 -0.18037 86 88 -0.33480 86 89 0.33918 4 Singlet-A 3.8114 325.30 0.0201 0.000 82 88 0.13153 82 89 0.13743 83 88 0.11653 84 88 0.16930 84 89 0.19793 85 88 0.17353 85 89 0.19850 86 88 0.36984 86 89 0.33826 5 Singlet-A 4.3165 287.23 0.0036 0.000 76 89 0.13040 78 88 0.10959 80 88 -0.16805 83 89 0.11778 85 88 0.47575 86 89 -0.34296 87 91 0.18080 6 Singlet-A 4.4234 280.29 0.0213 0.000 76 88 0.15458 78 89 0.14972 79 88 0.11963 79 89 0.10112 80 89 -0.14200 83 88 0.17213 85 89 0.36492 86 88 -0.30650 87 90 -0.33007 7 Singlet-A 4.4737 277.14 0.0026 0.000 80 88 0.10119 84 88 0.14027 85 88 -0.13923 87 91 0.64051 8 Singlet-A 4.5373 273.25 0.1070 0.000 76 88 0.24663 77 88 0.19270 78 89 0.16476 80 89 -0.20729 84 89 -0.23830 85 89 0.16587 87 90 0.43506 87 91 -0.10079 9 Singlet-A 4.6027 269.37 0.0441 0.000 76 89 0.26327 77 89 0.19688 78 88 0.23167 79 88 0.10257 80 88 -0.26719 84 88 -0.27136 85 88 -0.12515 86 89 0.31891 87 91 0.14453 10 Singlet-A 4.6915 264.27 0.2247 0.000 76 88 -0.16745 77 88 -0.14302 78 89 -0.13612 80 89 0.16681 84 89 0.20876 85 89 0.27922 86 88 -0.32958 87 90 0.37330 PT13762.100S 2023-02-25T01:19:31.000 -24.72762 -24.72657 -24.72187 -19.18398 -19.18383 -19.18301 -19.18247 -14.57733 -14.57659 -14.36097 -10.44566 -10.27934 -10.25946 -10.25858 -10.22837 -10.22822 -10.22346 -10.20620 -10.20579 -10.16548 -10.16495 -10.15400 -10.14969 -1.33084 -1.26009 -1.25909 -1.24548 -1.23917 -1.08470 -1.08379 -0.98391 -0.91527 -0.85792 -0.83600 -0.78996 -0.78302 -0.74596 -0.72851 -0.72736 -0.70299 -0.67367 -0.64214 -0.62439 -0.61357 -0.60960 -0.60231 -0.59793 -0.58695 -0.56893 -0.56840 -0.55196 -0.54959 -0.54718 -0.53891 -0.53120 -0.50770 -0.49676 -0.48973 -0.48634 -0.47645 -0.45736 -0.45264 -0.45116 -0.44630 -0.43343 -0.42900 -0.42167 -0.41978 -0.41284 -0.40783 -0.39384 -0.38500 -0.37019 -0.35815 -0.35351 -0.35107 -0.34874 -0.34394 -0.34061 -0.33913 -0.33847 -0.33246 -0.32976 -0.32619 -0.31084 -0.29787 -0.23451 -0.11675 -0.11020 -0.04763 -0.04034 0.00534 0.01510 0.02165 0.02340 0.02892 0.03710 0.04046 0.04124 0.04847 0.04951 0.05763 0.06100 0.06471 0.07142 0.07227 0.08262 0.08441 0.08639 0.08741 0.08815 0.09435 0.09796 0.10559 0.10757 0.11124 0.11284 0.11692 0.11964 0.12479 0.12798 0.12968 0.13193 0.13729 0.14149 0.14494 0.15028 0.15119 0.15662 0.15692 0.15974 0.16425 0.16812 0.17066 0.17443 0.17767 0.17880 0.18564 0.18945 0.19185 0.19428 0.19677 0.19898 0.20365 0.20582 0.20999 0.21072 0.21280 0.21632 0.21953 0.22521 0.22609 0.22850 0.23164 0.23803 0.23941 0.24196 0.24549 0.24724 0.24761 0.25383 0.25710 0.26079 0.26277 0.26687 0.27079 0.27424 0.27652 0.27977 0.28441 0.28512 0.29082 0.29635 0.29815 0.30089 0.30451 0.31367 0.31619 0.32016 0.32111 0.32694 0.33041 0.33455 0.33780 0.34102 0.34394 0.34837 0.35194 0.35376 0.35733 0.36312 0.36782 0.37129 0.37720 0.37963 0.38315 0.38738 0.39235 0.39503 0.39889 0.40245 0.40869 0.41301 0.41476 0.42371 0.42606 0.43627 0.44227 0.44481 0.44754 0.44865 0.45259 0.46004 0.46330 0.47325 0.47827 0.48364 0.48827 0.49295 0.49856 0.50535 0.51249 0.51770 0.52411 0.52941 0.53947 0.55907 0.56781 0.57572 0.58050 0.58926 0.59726 0.60306 0.61363 0.62137 0.62429 0.63245 0.63796 0.64165 0.64932 0.65089 0.66591 0.66869 0.67595 0.67956 0.68457 0.68892 0.69293 0.69502 0.70702 0.71157 0.71444 0.71833 0.72663 0.73039 0.74333 0.74910 0.75207 0.75367 0.75953 0.76826 0.77113 0.77812 0.78527 0.79155 0.79933 0.80350 0.81057 0.84052 0.85821 0.86622 0.87327 0.87957 0.88634 0.89606 0.90472 0.91131 0.92434 0.93103 0.94056 0.94978 0.96167 0.96917 0.98072 0.98469 0.99359 1.00686 1.01489 1.01894 1.02980 1.04663 1.05458 1.06352 1.07099 1.07522 1.08760 1.08929 1.10121 1.11231 1.12599 1.14628 1.15878 1.17239 1.17995 1.18612 1.19576 1.19946 1.20708 1.21590 1.21889 1.23472 1.24499 1.25011 1.25643 1.28075 1.28535 1.30331 1.31591 1.34056 1.35357 1.35842 1.37413 1.38105 1.39044 1.40333 1.41271 1.41991 1.42467 1.43512 1.43526 1.44603 1.45277 1.46079 1.47131 1.48150 1.48657 1.49219 1.49721 1.50494 1.51453 1.52508 1.53678 1.54467 1.54940 1.55958 1.56371 1.57309 1.57410 1.58241 1.58939 1.59682 1.59731 1.60815 1.61825 1.62776 1.63133 1.64066 1.64465 1.65695 1.65924 1.66599 1.67377 1.68607 1.69192 1.69851 1.70441 1.72482 1.72797 1.73896 1.74793 1.75611 1.76013 1.76463 1.78711 1.79023 1.79377 1.80238 1.81081 1.81344 1.81973 1.82842 1.83637 1.84549 1.85792 1.87479 1.88135 1.89766 1.90706 1.91692 1.93008 1.94297 1.95060 1.98116 1.98982 1.99880 2.01568 2.03869 2.05067 2.06647 2.06962 2.07876 2.09666 2.11167 2.12810 2.13731 2.14213 2.15493 2.16680 2.16994 2.18209 2.19166 2.21250 2.21731 2.22756 2.23945 2.25636 2.27401 2.29367 2.29885 2.31779 2.32299 2.34339 2.36181 2.36491 2.37661 2.38647 2.39579 2.43190 2.43618 2.45561 2.46523 2.48265 2.49144 2.52846 2.52888 2.53837 2.54350 2.55424 2.56740 2.57838 2.58700 2.58781 2.59918 2.61308 2.62902 2.64707 2.66000 2.67099 2.68097 2.68552 2.69077 2.71161 2.72109 2.72860 2.73771 2.75111 2.75175 2.75725 2.76398 2.78357 2.78996 2.79462 2.80471 2.81399 2.82447 2.82631 2.83171 2.84774 2.85838 2.86607 2.87119 2.87865 2.88630 2.90723 2.91700 2.92118 2.93651 2.95334 2.96235 2.97827 2.98993 3.00547 3.02440 3.03489 3.08072 3.09777 3.11024 3.14404 3.16060 3.16493 3.18704 3.21057 3.23595 3.26630 3.29916 3.31532 3.33386 3.35396 3.38093 3.38864 3.40492 3.43696 3.46009 3.53467 3.54250 3.55449 3.55641 3.60213 3.61351 3.69140 3.70681 3.72738 3.73933 3.74649 3.75405 3.75763 3.76327 3.77099 3.77955 3.79170 3.80490 3.81850 3.82125 3.82594 3.83812 3.84528 3.85771 3.88887 3.90487 3.91635 3.91963 3.92943 3.95130 3.95750 4.09237 4.09975 4.12158 4.13237 4.15646 4.16080 4.17753 4.19391 4.29551 4.32400 4.52135 4.52345 4.65260 4.72091 4.73683 4.80749 4.86058 4.90110 4.92404 5.04391 5.05896 5.07230 5.08793 5.09126 5.10340 5.11406 5.20834 5.21965 5.68157 5.71520 6.23096 6.23838 6.32151 6.34325 6.36215 6.37905 6.38775 6.40269 6.46549 6.71920 6.73130 23.48359 23.60323 23.86381 23.87309 23.88264 23.92681 23.94133 23.96997 23.97783 23.99343 24.02665 24.05585 24.13809 35.36832 35.39865 35.62529 49.87478 49.88128 49.96909 49.97253 66.74651 66.75619 66.80952 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.084971 -0.128691 -0.119741 -0.037526 -0.048593 -0.038641 -0.009302 0.707377 -0.160866 -0.177087 -0.326875 -0.623395 0.141424 -0.484856 -0.019979 -0.013534 0.039561 -1.025685 -0.309927 -0.354472 -0.471097 -0.691675 1.390816 0.219452 0.202746 0.220040 0.211725 0.166171 0.171965 0.160289 0.164747 0.210851 0.210801 0.150825 0.153702 0.148517 0.155989 0.150765 0.149153 -0.00000 3.7150 0.3744 0.3440 3.7497 -133.3773 -164.5319 -137.0908 2.4587 -0.6866 5.6051 11.6227 -19.5319 7.9092 2.4587 -0.6866 5.6051 53.5652 -10.2453 -2.1824 -37.3464 11.1482 1.3026 -13.9322 2.3007 4.9299 19.5562 -6164.4439 -2829.4754 -1305.5032 11.1166 1.1360 53.3192 6.1119 -2.8472 2.2894 -1367.0718 -1214.0071 -626.0407 7.5354 19.1739 11.3316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-25T00:00:00.000 0 Electronic spectrum trifluralin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9157844 RMSD=5.965e-09 PG=C01 [X(C13H16F3N3O4)] 0 -4.315181432 0.0290699229 1.3775520377 0 -4.4100613642 -1.1378920066 -0.4517895424 0 -4.3851780456 1.0378962186 -0.5429538944 0 -0.1487587369 -3.5463546091 -0.3115095524 0 -0.0979321796 3.3816322494 0.4613240294 0 1.1967579073 -2.6459383816 1.1269620057 0 1.2185167686 2.5620663851 -1.049058042 0 1.8710380981 -0.1011589313 -0.0955952302 0 0.3101556208 -2.5712055254 0.281431176 0 0.3431089301 2.4424489626 -0.1992645522 0 2.5863634541 -1.1552927345 -0.8413586949 0 2.6932441643 0.853554729 0.6698817117 0 0.5145491819 -0.0778850558 -0.025133911 0 3.649331434 -0.6009799443 -1.7954913377 0 3.6456433707 0.1537818879 1.6463329811 0 -0.2873972731 -1.2584959044 0.0156595059 0 -0.2632556868 1.1207130146 0.004181186 0 -2.361228737 -0.0528031835 0.0282816367 0 -1.6734545571 -1.258264702 -0.0038265554 0 -1.6469279082 1.1386243768 0.0653067331 0 3.0851019071 0.290149549 -2.901185971 0 4.3966205145 1.1845427584 2.4908033707 0 -3.8565299625 -0.0325631986 0.0958224936 0 1.8535674887 -1.7004005056 -1.4384693565 0 3.0438182076 -1.8654629142 -0.1484253341 0 2.0299836757 1.4875246633 1.2574573392 0 3.2497950504 1.50334198 -0.0109234844 0 4.1387775921 -1.4764013913 -2.2351672064 0 4.423479894 -0.0690007747 -1.2357004253 0 4.3638845365 -0.463522801 1.1014929955 0 3.0658641633 -0.5160347995 2.2889840615 0 -2.2023998562 -2.2013600556 0.023320784 0 -2.1608173639 2.0904890761 0.075600653 0 2.635680213 1.1967297912 -2.4927664802 0 3.8739164667 0.5883312031 -3.5974106662 0 2.3144493528 -0.2379455034 -3.4723870361 0 5.0841914146 0.6923426018 3.1835759167 0 4.9832612789 1.8586041092 1.8586643549 0 3.7044597374 1.7943869572 3.0798256971 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3152,.0291,1.3776;-4.4101,-1.1379,-.4518;-4.3852,1.0379,-.543;-.1488,-3.5464,-.3115;-.0979,3.3816,.4613;1.1968,-2.6459,1.127;1.2185,2.5621,-1.0491;1.871,-.1012,-.0956;.3102,-2.5712,.2814;.3431,2.4424,-.1993;2.5864,-1.1553,-.8414;2.6932,.8536,.6699;.5145,-.0779,-.0251;3.6493,-.601,-1.7955;3.6456,.1538,1.6463;-.2874,-1.2585,.0157;-.2633,1.1207,.0042;-2.3612,-.0528,.0283;-1.6735,-1.2583,-.0038;-1.6469,1.1386,.0653;3.0851,.2902,-2.9012;4.3966,1.1845,2.4908;-3.8565,-.0326,.0958;1.8536,-1.7004,-1.4385;3.0438,-1.8655,-.1484;2.03,1.4875,1.2575;3.2498,1.5033,-.0109;4.1388,-1.4764,-2.2352;4.4235,-.069,-1.2357;4.3639,-.4635,1.1015;3.0659,-.516,2.289;-2.2024,-2.2014,.0233;-2.1608,2.0905,.0756;2.6357,1.1967,-2.4928;3.8739,.5883,-3.5974;2.3144,-.2379,-3.4724;5.0842,.6923,3.1836;4.9833,1.8586,1.8587;3.7045,1.7944,3.0798; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point trifluralin CONF4 water 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1179 A 1041 A 1041 1510 1179 87 87 2136.0591526377 39 39 39 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 -0.0475533194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171933 0.000000 2.170478 2.177839 0.000000 5.744186 4.896843 6.246293 0.000000 5.464827 6.313029 4.988201 6.971145 0.000000 6.131879 6.016900 6.893277 2.165725 6.200879 0.000000 6.551818 6.762197 5.829291 6.302875 2.164712 5.644364 0.000000 6.360537 6.376041 6.374780 3.999446 4.039411 2.902620 2.903041 0.000000 5.418178 4.987229 5.979246 1.230080 5.969520 1.227425 5.380130 2.946122 0.000000 5.478177 5.956109 4.944450 6.010017 1.230024 5.327221 1.225886 2.969050 5.036753 0.000000 7.345584 7.007284 7.314473 3.671350 5.430112 2.833252 3.966472 1.476161 2.906301 4.288149 0.000000 7.092151 7.461967 7.183941 5.329100 3.771649 3.833386 2.837003 1.474265 4.190345 2.967008 2.516096 0.000000 5.030434 5.055437 5.051775 3.542918 3.546834 2.896141 2.917762 1.358517 2.520398 2.532153 2.473751 2.469279 0.000000 8.596431 8.188261 8.295065 5.030201 5.915776 4.328707 4.058434 2.510338 4.398351 4.768806 1.532166 3.017920 3.637946 0.000000 7.966337 8.424068 8.370707 5.649924 5.083072 3.755692 4.353839 2.499707 4.518185 4.421647 3.004057 1.533037 3.556856 3.523611 0.000000 4.442479 4.150833 4.730462 2.315288 4.665330 2.315752 4.242416 2.451663 1.466598 3.760415 3.000605 3.711198 1.427804 4.382970 4.485804 0.000000 4.415420 4.743965 4.158901 4.679134 2.312589 4.192844 2.320013 2.461328 3.746456 1.468351 3.743724 3.042273 1.429153 4.638037 4.348691 2.379359 0.000000 2.375956 2.367615 2.369031 4.149142 4.135866 4.537700 4.562103 4.234355 3.680045 3.686666 5.142998 5.175020 2.876383 6.305036 6.224410 2.398881 2.403999 0.000000 3.247177 2.775640 3.593947 2.766717 4.922121 3.382668 4.904175 3.729711 2.395808 4.219005 4.342593 4.897114 2.486184 5.654568 5.745407 1.386194 2.765549 1.388237 0.000000 3.173748 3.617295 2.806803 4.933105 2.754506 4.851451 3.388033 3.733502 4.199967 2.393784 4.899475 4.391340 2.481946 5.877002 5.610782 2.756261 1.385138 1.389639 2.398033 0.000000 8.552190 8.013508 7.869274 5.646507 5.567355 5.330331 3.475072 3.081949 5.100660 4.410363 2.565333 3.636413 3.874902 1.528080 4.583965 4.720174 4.510265 6.193700 5.782399 5.649079 0.000000 8.858326 9.571322 9.292210 7.134061 5.398795 5.174144 4.952629 3.836802 5.973790 5.024913 4.455913 2.515313 4.795221 4.703069 1.529564 5.833935 5.282216 7.298189 7.002592 6.512267 5.620816 0.000000 1.362714 1.352046 1.354026 5.124472 5.090911 5.781756 5.813687 5.731176 4.882666 4.883618 6.606792 6.634327 4.372987 7.761322 7.662990 3.774658 3.774926 1.496963 2.505612 2.500990 7.567857 8.679388 0.000000 6.998179 6.365768 6.871838 2.947354 5.765815 2.811917 4.327072 2.088346 2.469510 4.580427 1.091180 3.416561 2.534372 2.135640 4.020638 2.625548 3.810625 4.757146 3.833219 4.751302 2.760164 5.498109 6.143366 0.000000 7.750660 7.495446 7.985933 3.611723 6.146088 2.376423 4.872974 2.119192 2.855829 5.084734 1.092595 2.861046 3.099651 2.162959 2.767797 3.390034 4.458394 5.703639 4.758388 5.574345 3.496578 4.254191 7.143807 1.762996 0.000000 6.511730 7.161600 6.678169 5.705131 2.957955 4.218627 2.670792 2.092828 4.514834 2.424761 3.420390 1.089531 2.528258 4.037900 2.130833 3.801703 2.638977 4.813131 4.779712 3.881061 4.454357 2.685872 6.189597 4.178757 3.774506 0.000000 7.831361 8.114424 7.667627 6.094256 3.867592 4.767208 2.514898 2.117206 5.032781 3.060428 2.863233 1.093375 3.159438 2.787917 2.173593 4.487782 3.533859 5.822947 5.644901 4.910878 3.138881 2.770465 7.271193 3.775090 3.377896 1.759824 0.000000 9.315987 8.739432 9.046718 5.134991 6.987222 4.618139 5.122890 3.407595 4.710649 5.823177 2.110877 3.994693 4.469354 1.095096 4.238717 4.970385 5.580106 7.028507 6.229647 6.753142 2.162063 5.429724 8.452403 2.430450 2.388472 5.042846 3.823143 0.000000 9.121563 8.932441 8.904918 5.818203 5.935480 4.757575 4.150800 2.795681 5.047985 4.902143 2.170376 2.734240 4.092101 1.093469 2.993456 5.017287 4.991815 6.901462 6.332809 6.324621 2.166584 3.931784 8.386468 3.050743 2.512550 3.790439 2.312980 1.749504 0.000000 8.697416 8.935860 9.027988 5.644854 5.924765 3.846333 4.865429 2.789016 4.641933 5.128672 2.722646 2.170719 4.029316 2.986972 1.092605 4.842049 5.012417 6.822582 6.188926 6.306380 4.269045 2.155777 8.292907 3.779281 2.295715 3.045982 2.519370 3.494266 2.371007 0.000000 7.457056 7.986740 8.121121 5.126325 5.342449 3.062735 4.902033 2.699250 3.980945 4.728362 3.230730 2.153164 3.472222 4.126813 1.094440 4.118691 4.356869 5.897347 5.316863 5.467453 5.252444 2.168780 7.277585 4.094667 2.786110 2.480191 3.066152 4.747778 3.803467 1.760042 0.000000 3.357470 2.496090 3.946894 2.477612 5.982511 3.601381 5.961787 4.584526 2.552713 5.300389 4.977367 5.806710 3.448667 6.333408 6.510029 2.134546 3.846663 2.154425 1.081642 3.386120 6.535904 7.816641 2.728568 4.340353 5.259765 5.748394 6.591845 6.770293 7.073498 6.877400 5.977303 0.000000 3.253584 3.969847 2.537389 5.997686 2.464007 5.900205 3.592651 4.592220 5.280101 2.543437 5.823370 5.044313 3.445226 6.671043 6.319258 3.837837 2.132207 2.153162 3.384964 1.081774 6.294613 7.046555 2.717205 5.725254 6.541252 4.395812 5.443065 7.599161 7.052367 7.081466 6.245897 4.292369 0.000000 8.040975 7.697956 7.288309 5.916742 4.579638 5.471657 2.440654 2.831188 5.225091 3.473881 2.874298 3.181733 3.494717 2.178403 4.386332 4.567791 3.826794 5.734642 5.548915 4.988772 1.091180 5.285549 7.096531 3.180661 3.878084 3.809936 2.575013 3.077546 2.525573 4.319934 5.097427 6.425319 5.513774 0.000000 9.598143 9.027683 8.817282 6.638877 6.328621 6.320394 4.176228 4.092631 6.142351 5.239442 3.506257 4.435551 4.948773 2.170671 5.266668 5.812192 5.510997 7.241114 6.862732 6.648161 1.093558 6.139628 8.589836 3.739135 4.313429 5.270520 3.753620 2.487766 2.512326 4.840058 6.043361 7.603532 7.222569 1.767376 0.000000 8.218589 7.426504 7.422557 5.196548 5.864726 5.310525 3.861821 3.408526 4.853086 4.667336 2.799602 4.300378 3.892148 2.173864 5.303473 4.469631 4.536193 5.843879 5.382875 5.486596 1.095016 6.474454 7.131289 2.547157 3.772203 5.042777 3.986061 2.528371 3.078850 5.017116 5.816817 6.039611 6.167482 1.766675 1.769266 0.000000 9.594262 10.329883 10.182111 7.587222 6.441843 5.521406 6.029469 4.659073 6.470287 6.081476 5.084584 3.472935 5.636550 5.340657 2.173151 6.534174 6.235964 8.120678 7.722058 7.431739 6.417355 1.093137 9.486633 6.125802 4.669874 3.697355 3.771943 5.912701 4.532790 2.487958 2.516767 8.453114 8.006527 6.202457 6.888930 7.269027 0.000000 9.488925 10.126781 9.706131 7.762787 5.485499 5.929916 4.808639 4.164821 6.629389 5.109497 4.703065 2.769026 5.221884 4.602366 2.177321 6.394749 5.613335 7.806748 7.582586 6.906078 5.359033 1.094580 9.210105 5.773438 4.653872 3.036610 2.574194 5.347417 3.688375 2.519764 3.082288 8.454911 7.366882 4.988403 5.710779 6.319667 1.767977 0.000000 8.386222 9.322876 8.896013 7.407562 4.882016 5.460653 4.880259 4.127690 6.197637 4.740369 5.032538 2.777688 4.829255 5.432268 2.179437 5.885926 5.065194 7.036804 6.910105 6.176949 6.198293 1.094506 8.331302 6.004526 4.924688 2.493805 3.137540 6.255864 4.755310 3.073564 2.524140 7.758815 6.596554 5.705547 6.787398 6.999571 1.768877 1.769376 0.000000 C13H16F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4557,-.3153,-1.338;-4.5993,.9263,.4382;-4.4629,-1.2391,.6261;-.4674,3.5392,.156;-.0675,-3.405,-.3076;.9138,2.6444,-1.2518;1.2142,-2.4527,1.1539;1.7243,.1947,.0774;.0372,2.5629,-.3966;.3289,-2.416,.3068;2.3892,1.3162,.7696;2.5897,-.7505,-.6514;.3704,.0995,.0191;3.4847,.86,1.7388;3.4993,-.0479,-1.6658;-.491,1.2348,-.0677;-.3454,-1.1372,.0496;-2.5006,-.0739,-.0097;-1.8751,1.1651,-.0369;-1.7267,-1.228,.0006;2.9732,-.008,2.8877;4.297,-1.0762,-2.4696;-3.9933,-.173,-.064;1.6331,1.8497,1.3477;2.8058,2.0168,.042;1.9562,-1.4431,-1.2047;3.1827,-1.34,.0531;3.9314,1.778,2.135;4.2817,.3433,1.197;4.1883,.6289,-1.1549;2.8824,.5621,-2.333;-2.4517,2.078,-.1018;-2.1913,-2.2042,.037;2.5683,-.9537,2.5237;3.7803,-.2342,3.59;2.18,.5054,3.441;4.9545,-.5813,-3.1892;4.921,-1.6905,-1.8129;3.6334,-1.7462,-3.0252; 0.3637883 0.1708690 0.1442777 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= 1041 RedAO= T EigKep= 1.78D-06 NBF= 1041 NBsUse= 1036 1.00D-06 EigRej= 4.51D-07 NBFU= 1036 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= 1159 1159 1159 1159 1159 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91985639089 -1269.99778875782 -0.077932366934 -1269.99756030864 0.000228449182 -1269.99841893036 -0.000858621716 -1269.99846670721 -0.000047776855 -1269.99847072280 -0.000004015591 -1269.99847155048 -0.000000827677 -1269.99847156650 -0.000000016023 -1269.99847158799 -0.000000021487 -1269.99847158869 -0.000000000702 -1269.99847158857 0.000000000123 -1269.99847158867 -0.000000000097 -1269.99847159 12 1.264891404496e+03 -7.248873437902e+03 2.577951703453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321820612 LenY= 11320429392 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. PT15451.700S 2023-02-25T01:52:20.000 -24.72525 -24.72423 -24.71970 -19.18208 -19.18202 -19.18123 -19.18069 -14.57438 -14.57365 -14.35894 -10.44025 -10.27607 -10.25642 -10.25553 -10.22545 -10.22530 -10.22013 -10.20422 -10.20381 -10.16408 -10.16369 -10.15285 -10.14856 -1.32459 -1.25386 -1.25290 -1.24055 -1.23452 -1.07923 -1.07835 -0.98051 -0.91164 -0.85401 -0.83242 -0.78879 -0.78113 -0.74249 -0.72546 -0.72446 -0.70157 -0.67094 -0.63931 -0.62200 -0.61062 -0.60582 -0.59969 -0.59601 -0.58538 -0.56606 -0.56530 -0.54950 -0.54736 -0.54421 -0.53700 -0.52858 -0.50482 -0.49525 -0.48744 -0.48399 -0.47418 -0.45606 -0.45130 -0.44942 -0.44444 -0.43233 -0.42762 -0.42028 -0.41768 -0.41019 -0.40642 -0.39304 -0.38404 -0.36937 -0.35734 -0.35271 -0.34966 -0.34747 -0.34240 -0.33937 -0.33789 -0.33739 -0.33193 -0.32893 -0.32499 -0.30938 -0.29639 -0.23320 -0.11427 -0.10751 -0.04580 -0.03840 0.00401 0.01383 0.02058 0.02179 0.02801 0.03600 0.03913 0.04008 0.04704 0.04817 0.05633 0.05986 0.06338 0.06963 0.07337 0.08109 0.08295 0.08437 0.08541 0.08685 0.09334 0.09679 0.10388 0.10624 0.10806 0.11138 0.11570 0.11745 0.12266 0.12484 0.12740 0.12986 0.13508 0.13934 0.14257 0.14788 0.14826 0.15333 0.15502 0.15715 0.16147 0.16633 0.16779 0.17086 0.17362 0.17606 0.18166 0.18758 0.18862 0.19164 0.19291 0.19451 0.19879 0.20319 0.20521 0.20707 0.20735 0.21113 0.21526 0.21907 0.22197 0.22305 0.22653 0.23013 0.23262 0.23453 0.23690 0.23947 0.24233 0.24732 0.25024 0.25501 0.25602 0.25809 0.26412 0.26748 0.26885 0.27131 0.27619 0.27839 0.28261 0.28453 0.28752 0.29195 0.29490 0.30102 0.30192 0.30844 0.31147 0.31381 0.31945 0.32140 0.32438 0.32823 0.33151 0.33433 0.33943 0.34152 0.34210 0.34757 0.34949 0.35117 0.35763 0.35925 0.36345 0.36657 0.36873 0.37215 0.37336 0.37574 0.38223 0.38412 0.38980 0.39451 0.39496 0.39606 0.40257 0.40493 0.41085 0.41426 0.41747 0.42113 0.42693 0.42919 0.43397 0.43767 0.43906 0.44454 0.44714 0.45206 0.45324 0.46009 0.46187 0.46622 0.47367 0.47573 0.47942 0.48411 0.48750 0.49108 0.49517 0.49918 0.50258 0.51147 0.51338 0.51874 0.52329 0.52899 0.53284 0.53941 0.54789 0.55270 0.55707 0.56708 0.56913 0.57150 0.57944 0.58285 0.58917 0.59289 0.59940 0.60425 0.60590 0.61135 0.61464 0.61859 0.62384 0.62914 0.63028 0.63466 0.63954 0.64291 0.64804 0.64926 0.65065 0.66036 0.66487 0.66730 0.67434 0.67672 0.68286 0.68427 0.69149 0.69629 0.70097 0.70170 0.70277 0.70896 0.71907 0.72128 0.72521 0.73066 0.73444 0.74083 0.74565 0.74798 0.75262 0.75809 0.76270 0.76658 0.76974 0.77657 0.77791 0.78841 0.79632 0.80150 0.80627 0.81104 0.81376 0.82479 0.83043 0.83380 0.83936 0.84742 0.84929 0.85409 0.86352 0.87204 0.88353 0.88983 0.89397 0.90225 0.90851 0.91783 0.92589 0.92820 0.93346 0.94619 0.95063 0.96089 0.96540 0.97262 0.97472 0.98534 0.98994 1.00042 1.00611 1.01058 1.01415 1.01850 1.03346 1.03959 1.04828 1.05480 1.05846 1.06830 1.06921 1.07476 1.08013 1.08395 1.08576 1.09099 1.09633 1.09798 1.10308 1.10530 1.11104 1.11596 1.11721 1.12112 1.12562 1.13190 1.13638 1.14278 1.14615 1.15167 1.15716 1.16149 1.16352 1.17093 1.17874 1.18352 1.18623 1.18949 1.19758 1.19857 1.20284 1.21008 1.21596 1.21858 1.22798 1.23100 1.23542 1.23879 1.24228 1.24650 1.25206 1.25878 1.26234 1.26789 1.27120 1.27212 1.28064 1.28302 1.29566 1.29898 1.30144 1.30228 1.30618 1.31302 1.31542 1.32714 1.32796 1.33329 1.33684 1.34239 1.34698 1.35247 1.35465 1.35875 1.35918 1.36582 1.36617 1.37370 1.38080 1.38565 1.38805 1.39038 1.39751 1.40468 1.40833 1.41301 1.41840 1.42355 1.42626 1.43567 1.44442 1.44486 1.45047 1.45343 1.45823 1.46383 1.46582 1.47365 1.48198 1.48396 1.48530 1.49125 1.49851 1.50547 1.51289 1.51839 1.52141 1.52815 1.53065 1.54035 1.54647 1.55477 1.55811 1.56525 1.56763 1.56860 1.58463 1.58883 1.59756 1.60581 1.61609 1.61809 1.62457 1.62716 1.63382 1.63806 1.65507 1.65627 1.66544 1.67074 1.67506 1.68071 1.68714 1.69699 1.69915 1.70902 1.71716 1.72064 1.73007 1.73331 1.74700 1.75976 1.76343 1.77856 1.78320 1.78706 1.78810 1.79460 1.80535 1.81128 1.81813 1.82215 1.82563 1.84140 1.85763 1.86718 1.87546 1.87990 1.88813 1.90412 1.91756 1.92177 1.93944 1.94585 1.95324 1.95924 1.96729 1.97489 1.98202 1.98784 2.00648 2.01527 2.02213 2.02954 2.03946 2.04531 2.05440 2.07191 2.07820 2.08662 2.09322 2.10412 2.12275 2.13402 2.14556 2.14835 2.16456 2.17242 2.18381 2.18640 2.19225 2.19730 2.21816 2.23700 2.23908 2.24175 2.25448 2.26387 2.27628 2.29637 2.29995 2.31063 2.31931 2.32424 2.33510 2.34504 2.35575 2.36830 2.37220 2.38057 2.40522 2.41167 2.42635 2.43900 2.45801 2.46063 2.47029 2.47746 2.48962 2.51173 2.52954 2.55095 2.57619 2.57900 2.60263 2.60999 2.61935 2.62682 2.64529 2.66284 2.67060 2.68695 2.69167 2.69990 2.70998 2.71644 2.73156 2.74791 2.74993 2.76346 2.78045 2.79146 2.81270 2.82952 2.83721 2.85788 2.86698 2.86940 2.88075 2.88559 2.89473 2.91588 2.91965 2.92444 2.93388 2.93850 2.94236 2.95969 2.96671 2.97029 2.97705 2.98816 2.99757 3.00618 3.01902 3.02622 3.03255 3.04093 3.05837 3.06065 3.07766 3.08119 3.08961 3.09896 3.11152 3.11638 3.13082 3.15021 3.15337 3.16018 3.16900 3.17484 3.18664 3.18940 3.19197 3.19970 3.20713 3.21249 3.22468 3.23109 3.23844 3.24571 3.25165 3.25802 3.26315 3.26571 3.27542 3.28276 3.29491 3.30022 3.30828 3.31496 3.32397 3.32521 3.34499 3.35272 3.35655 3.36856 3.37308 3.38125 3.38426 3.38721 3.39845 3.40870 3.42231 3.43122 3.43875 3.44354 3.45276 3.46144 3.47101 3.48405 3.49457 3.50513 3.50843 3.51493 3.52482 3.53009 3.54067 3.55052 3.55402 3.56169 3.56672 3.58003 3.58827 3.60447 3.60913 3.61494 3.62834 3.63040 3.65545 3.66034 3.66468 3.67474 3.68515 3.68736 3.69733 3.71542 3.72537 3.73759 3.74137 3.77256 3.77515 3.78036 3.79180 3.80482 3.82355 3.82432 3.85807 3.87292 3.87773 3.88269 3.89016 3.91028 3.93357 3.94149 3.94731 3.95860 3.97070 3.97972 3.98342 3.99346 4.00816 4.01118 4.03037 4.04220 4.06027 4.08012 4.08137 4.10506 4.10890 4.11505 4.12828 4.14594 4.15720 4.17029 4.18684 4.19658 4.21983 4.22691 4.23544 4.24778 4.25897 4.28151 4.28594 4.28842 4.29687 4.30969 4.32303 4.32678 4.33282 4.33727 4.34545 4.36247 4.36730 4.37547 4.39549 4.40510 4.41527 4.41819 4.44211 4.45096 4.47207 4.47257 4.48611 4.49721 4.50279 4.51791 4.52228 4.52876 4.54148 4.54996 4.56456 4.56823 4.58611 4.59598 4.61049 4.61513 4.63301 4.63479 4.64429 4.65683 4.66084 4.66439 4.67279 4.68672 4.68979 4.69719 4.70158 4.70806 4.71286 4.71681 4.72919 4.73726 4.74077 4.74574 4.75331 4.76673 4.77025 4.77922 4.80473 4.80612 4.81697 4.83092 4.84336 4.85488 4.86572 4.88958 4.90847 4.91801 4.92400 4.93193 4.93877 4.95049 4.95835 4.96401 4.98528 5.00646 5.01908 5.03018 5.03612 5.04342 5.05752 5.07062 5.09034 5.09927 5.10266 5.11108 5.14661 5.15102 5.16276 5.17013 5.17463 5.18310 5.22844 5.25669 5.28220 5.30821 5.32687 5.37286 5.38216 5.40192 5.44574 5.45470 5.46368 5.49511 5.50560 5.50846 5.52488 5.53623 5.55942 5.59069 5.61614 5.61923 5.62051 5.64037 5.65022 5.66458 5.68620 5.71441 5.73056 5.75571 5.77185 5.79654 5.80760 5.81166 5.82173 5.83863 5.84802 5.85637 5.87514 5.89411 5.93158 5.94810 5.97867 6.02637 6.21750 6.23446 6.24681 6.32095 6.36034 6.38368 6.40377 6.43060 6.46200 6.47404 6.48645 6.51551 6.52127 6.53002 6.55321 6.58326 6.58827 6.59633 6.60684 6.62372 6.62623 6.66879 6.68121 6.71740 6.72855 6.73710 6.78101 6.82985 6.83020 6.84488 6.89374 6.91886 7.01474 7.04690 7.05172 7.09798 7.10839 7.13541 7.18178 7.18254 7.19135 7.20749 7.21095 7.24483 7.27169 7.28312 7.28931 7.30740 7.33968 7.34510 7.35827 7.36131 7.37169 7.38410 7.38949 7.41414 7.43760 7.44836 7.46658 7.49501 7.52708 7.54696 7.55565 7.56843 7.57720 7.60769 7.63967 7.66086 7.67204 7.68797 7.72143 7.73146 7.73991 7.76604 7.79264 7.81805 7.83985 7.84988 7.85239 7.92758 7.93608 7.96114 7.96837 7.98190 8.00183 8.01669 8.07060 8.07516 8.09793 8.11116 8.12352 8.15138 8.16002 8.19798 8.22679 8.31192 8.34203 8.35823 8.36996 8.42628 8.43637 8.47252 8.48609 8.58385 8.62175 8.64945 8.97328 9.09355 9.12383 9.31219 10.35054 10.35605 10.44433 10.45126 10.62484 10.72603 10.76091 10.76774 10.95677 11.15981 11.19001 11.20835 11.21408 11.34322 11.40513 14.31730 14.31837 14.32908 14.33591 14.36960 14.37616 14.38638 14.39411 14.58398 14.59273 14.59584 14.59806 14.67003 14.67239 14.85446 14.86570 14.98374 14.99465 15.43395 15.44680 19.28451 19.29382 19.31286 19.34245 19.34655 19.35253 19.36503 19.36991 19.39676 19.44766 19.45425 19.45653 19.61779 19.84157 19.85477 24.26151 24.27243 24.30987 24.43581 24.46152 24.46999 24.52631 24.55537 24.87572 25.02761 25.28584 25.41715 25.74706 36.12536 36.13169 36.16427 50.33561 50.34477 50.49664 50.50765 66.95985 67.02947 67.04730 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.463492 -0.525418 -0.509356 -0.466494 -0.464135 -0.431885 -0.381416 0.062065 0.032623 -0.034555 -0.151521 -0.483272 0.261504 -0.294541 0.024579 0.622177 0.586764 0.232445 -0.331234 -0.407408 -0.588860 -0.644588 1.607926 0.207865 0.160078 0.217821 0.174927 0.137962 0.176963 0.165746 0.160073 0.179295 0.178361 0.199320 0.145736 0.166431 0.150886 0.164084 0.162540 -0.00000 3.6358 0.3782 0.3424 3.6714 -132.5460 -163.5196 -136.2947 2.5022 -0.6372 5.5550 11.5741 -19.3995 7.8254 2.5022 -0.6372 5.5550 48.5597 -10.1877 -2.4080 -38.5096 11.1956 1.6504 -15.1183 2.3676 4.9427 18.6114 -6135.7687 -2808.0213 -1303.3948 12.3664 2.7545 52.8658 8.0814 -1.1621 1.2383 -1360.3781 -1208.2338 -622.9977 6.0978 18.3043 12.3966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-25T00:00:00.000 0 Single Point trifluralin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9984716 RMSD=5.567e-09 Dipole=1.4349867,-0.0694333,-0.1496495 Quadrupole=8.7384296,-14.8818919,6.1434623,-0.6599563,0.2105207,3.2305443 PG=C01 [X(C13H16F3N3O4)] 0 -4.315181432 0.0290699229 1.3775520377 0 -4.4100613642 -1.1378920066 -0.4517895424 0 -4.3851780456 1.0378962186 -0.5429538944 0 -0.1487587369 -3.5463546091 -0.3115095524 0 -0.0979321796 3.3816322494 0.4613240294 0 1.1967579073 -2.6459383816 1.1269620057 0 1.2185167686 2.5620663851 -1.049058042 0 1.8710380981 -0.1011589313 -0.0955952302 0 0.3101556208 -2.5712055254 0.281431176 0 0.3431089301 2.4424489626 -0.1992645522 0 2.5863634541 -1.1552927345 -0.8413586949 0 2.6932441643 0.853554729 0.6698817117 0 0.5145491819 -0.0778850558 -0.025133911 0 3.649331434 -0.6009799443 -1.7954913377 0 3.6456433707 0.1537818879 1.6463329811 0 -0.2873972731 -1.2584959044 0.0156595059 0 -0.2632556868 1.1207130146 0.004181186 0 -2.361228737 -0.0528031835 0.0282816367 0 -1.6734545571 -1.258264702 -0.0038265554 0 -1.6469279082 1.1386243768 0.0653067331 0 3.0851019071 0.290149549 -2.901185971 0 4.3966205145 1.1845427584 2.4908033707 0 -3.8565299625 -0.0325631986 0.0958224936 0 1.8535674887 -1.7004005056 -1.4384693565 0 3.0438182076 -1.8654629142 -0.1484253341 0 2.0299836757 1.4875246633 1.2574573392 0 3.2497950504 1.50334198 -0.0109234844 0 4.1387775921 -1.4764013913 -2.2351672064 0 4.423479894 -0.0690007747 -1.2357004253 0 4.3638845365 -0.463522801 1.1014929955 0 3.0658641633 -0.5160347995 2.2889840615 0 -2.2023998562 -2.2013600556 0.023320784 0 -2.1608173639 2.0904890761 0.075600653 0 2.635680213 1.1967297912 -2.4927664802 0 3.8739164667 0.5883312031 -3.5974106662 0 2.3144493528 -0.2379455034 -3.4723870361 0 5.0841914146 0.6923426018 3.1835759167 0 4.9832612789 1.8586041092 1.8586643549 0 3.7044597374 1.7943869572 3.0798256971