Gaussian 16 GINC-BELVIS27 APULGAR Optimization bifenox CONF5 octanol EM64L-G16RevC.01 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 87 87 554 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H9Cl2NO5)] C1[X(C14H9Cl2NO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 333.0594999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7436,.1844,2.3487;-5.9874,2.3043,-.1761;-1.2325,-1.1044,-.2477;4.095,-2.328,-.9942;3.5637,-2.6555,1.1562;4.2013,1.8833,-.8182;4.8199,.1036,.1864;3.9767,.7984,-.337;2.3629,-1.0475,-.1159;.0126,-.5811,-.2988;2.6212,.2988,-.3711;1.0527,-1.4793,-.0731;.2769,.7556,-.57;1.5872,1.1913,-.6007;-2.3185,-.2742,-.2412;3.4252,-2.0794,.1106;-2.6911,.3826,.9262;-3.0798,-.1305,-1.387;-3.8212,1.1824,.9532;-4.2173,.6602,-1.3738;-4.5728,1.3121,-.2039;5.1593,-3.28,-.9118;.8252,-2.5194,.1252;-.5171,1.4673,-.7515;1.7901,2.2358,-.7897;-2.7866,-.647,-2.2919;-4.1068,1.691,1.8638;-4.8127,.7657,-2.27;4.7898,-4.2663,-.6308;5.9211,-2.9593,-.2007;5.5926,-3.3279,-1.9066; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890412/Gau-10548.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890412/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bifenox CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7206 1.7281 1.3516 1.367 1.3158 1.4303 1.2019 1.2078 1.2115 1.445 1.3944 1.3801 1.4982 1.3927 1.3892 1.3851 1.083 1.3812 1.0816 1.0807 1.3904 1.3832 1.3847 1.3853 1.0824 1.3858 1.0815 1.3857 1.0811 1.0901 1.0903 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.7956 117.1411 123.9023 118.3948 117.6995 118.9207 124.1454 116.9326 115.6065 123.7183 120.6717 120.2164 118.7761 120.9428 120.1442 120.3695 119.483 119.2307 121.7529 119.0151 120.0808 120.7721 119.1398 120.2518 119.7647 119.9319 125.5407 111.3586 122.9163 119.4828 119.9907 120.5243 120.2218 119.5905 120.1853 118.7149 120.2383 121.0467 119.1576 119.9944 120.8476 118.9667 119.5853 121.4473 111.3937 111.2031 105.8592 109.5664 109.3631 109.3681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 19 169.5076 -11.1738 -78.0955 104.5192 -5.9821 178.8547 62.3481 -60.1846 -178.8701 165.2825 -17.6152 -15.3597 161.7426 176.0007 -1.0379 -4.4223 178.5391 0.7826 -179.8827 -178.8248 0.51 -69.4932 115.1948 110.0915 -65.2205 179.3917 0.0511 0.0507 -179.29 -179.9333 0.4846 -0.6477 179.7702 -176.6329 2.3768 0.4476 179.4573 0.3971 -178.6287 179.9908 0.965 2.0731 -177.3878 179.454 -0.0068 177.0351 -2.397 -0.3586 -179.7908 -179.3228 0.5321 0.1352 179.9901 0.5858 -179.6693 -179.9855 -0.2406 179.7963 0.1005 -0.0574 -179.7532 179.846 -0.46 0.1034 179.7974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 554 A 898 576 1981.5289640451 31 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.88D-07 NBFU= 551 Berny optimization. local minimum Step number 18 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00429 0.01273 0.01372 0.01821 0.01908 0.02044 0.02241 0.02269 0.02272 0.02272 0.02279 0.02281 0.02285 0.02289 0.02300 0.02305 0.02311 0.02366 0.02459 0.02755 0.02883 0.03538 0.05214 0.06479 0.10312 0.10762 0.10818 0.13941 0.15809 0.15946 0.15996 0.16011 0.16026 0.16105 0.16175 0.16204 0.19816 0.22143 0.22451 0.23295 0.23730 0.24288 0.24675 0.24762 0.24854 0.24987 0.24993 0.25023 0.25133 0.25257 0.25593 0.29616 0.30235 0.31672 0.33126 0.33413 0.34213 0.34794 0.34918 0.35276 0.35640 0.35715 0.35765 0.35852 0.35909 0.35976 0.37979 0.39825 0.43736 0.44033 0.44225 0.45712 0.47506 0.47703 0.48127 0.48256 0.48630 0.48793 0.50579 0.51384 0.52410 0.56724 0.62709 0.91229 1.00004 1.02506 -3.02180438e-09 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 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 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 3.30880 3.32726 2.58390 2.61980 2.51577 2.74278 2.28856 2.32331 2.32511 2.75457 2.65279 2.61699 2.83816 2.64230 2.63694 2.62958 2.04638 2.62075 2.04428 2.04412 2.63829 2.62468 2.62908 2.62836 2.04695 2.62805 2.04393 2.62918 2.04491 2.06109 2.06163 2.05503 2.08543 2.03302 2.15461 2.06600 2.06241 2.07128 2.16202 2.04928 2.01217 2.15761 2.11338 2.10398 2.06157 2.11626 2.09484 2.10476 2.08347 2.07744 2.11129 2.09437 2.09311 2.08967 2.10006 2.10507 2.08076 2.09597 2.18189 1.94544 2.15412 2.09359 2.08803 2.10156 2.09947 2.07344 2.11028 2.06820 2.10147 2.11352 2.07329 2.10299 2.10690 2.07190 2.08341 2.12788 1.92249 1.91449 1.83593 1.92530 1.93188 1.93193 3.09205 -0.05737 -1.49619 1.70192 -0.10860 3.09474 1.07880 -1.04361 -3.12198 2.75300 -0.44424 -0.40762 2.67832 3.07105 -0.01313 -0.10918 3.08983 0.00805 3.13327 -3.09741 0.02781 -1.06711 2.13508 2.03630 -1.04470 3.13533 0.00990 0.00134 -3.12408 -3.13927 0.01568 -0.00594 -3.13417 -3.07688 0.03671 0.00865 3.12224 0.00096 -3.11247 3.12932 0.01589 0.05940 -3.08681 -3.13921 -0.00223 3.08741 -0.05403 0.00204 -3.13941 3.13679 -0.00610 -0.00020 3.14010 0.00058 -3.14061 -3.14116 0.00083 -3.13986 0.00290 0.00303 -3.13739 3.13968 -0.00310 -0.00232 3.13809 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -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 0.00001 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-0.00000 0.00001 0.00001 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 0.00001 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 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00011 -0.00017 0.00006 0.00003 0.00001 0.00003 0.00008 0.00008 0.00008 0.00005 0.00002 0.00008 0.00004 -0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00003 -0.00000 -0.00003 -0.00008 -0.00007 -0.00009 -0.00008 -0.00005 -0.00003 0.00002 0.00004 0.00005 0.00004 -0.00002 -0.00003 0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00015 -0.00022 0.00009 0.00006 0.00001 0.00002 0.00008 0.00008 0.00008 0.00003 -0.00002 0.00006 0.00001 -0.00004 0.00001 -0.00005 -0.00000 -0.00001 -0.00004 -0.00000 -0.00002 -0.00005 -0.00003 -0.00006 -0.00004 -0.00005 -0.00003 0.00002 0.00004 0.00005 0.00004 -0.00002 -0.00003 0.00004 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 3.30878 3.32726 2.58388 2.61979 2.51578 2.74280 2.28856 2.32333 2.32511 2.75453 2.65281 2.61697 2.83816 2.64231 2.63693 2.62958 2.04638 2.62076 2.04429 2.04412 2.63828 2.62469 2.62909 2.62835 2.04695 2.62804 2.04393 2.62919 2.04491 2.06108 2.06163 2.05503 2.08541 2.03300 2.15461 2.06600 2.06241 2.07128 2.16200 2.04929 2.01219 2.15760 2.11337 2.10398 2.06158 2.11624 2.09484 2.10477 2.08347 2.07744 2.11129 2.09438 2.09312 2.08967 2.10006 2.10508 2.08075 2.09597 2.18188 1.94545 2.15411 2.09359 2.08803 2.10155 2.09947 2.07343 2.11029 2.06820 2.10147 2.11352 2.07329 2.10299 2.10690 2.07191 2.08340 2.12787 1.92248 1.91449 1.83593 1.92531 1.93188 1.93194 3.09190 -0.05759 -1.49610 1.70198 -0.10859 3.09477 1.07888 -1.04353 -3.12190 2.75303 -0.44425 -0.40757 2.67833 3.07101 -0.01312 -0.10923 3.08983 0.00804 3.13324 -3.09742 0.02779 -1.06716 2.13504 2.03625 -1.04474 3.13528 0.00988 0.00136 -3.12404 -3.13922 0.01572 -0.00596 -3.13421 -3.07685 0.03676 0.00864 3.12225 0.00097 -3.11247 3.12935 0.01591 0.05935 -3.08684 -3.13922 -0.00222 3.08742 -0.05400 0.00202 -3.13941 3.13680 -0.00609 -0.00021 3.14009 0.00060 -3.14058 -3.14116 0.00084 -3.13987 0.00291 0.00303 -3.13737 3.13967 -0.00312 -0.00234 3.13806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000471 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.344996e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7509 1.7607 1.3673 1.3863 1.3313 1.4514 1.2111 1.2294 1.2304 1.4577 1.4038 1.3849 1.5019 1.3982 1.3954 1.3915 1.0829 1.3868 1.0818 1.0817 1.3961 1.3889 1.3912 1.3909 1.0832 1.3907 1.0816 1.3913 1.0821 1.0907 1.091 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.4862 116.4832 123.4502 118.373 118.1671 118.6754 123.8744 117.4152 115.289 123.6219 121.0876 120.5492 118.1194 121.2525 120.0253 120.594 119.3742 119.0288 120.9681 119.9986 119.9264 119.7292 120.3248 120.6115 119.2189 120.0902 125.0129 111.4656 123.4217 119.9537 119.6354 120.4104 120.2908 118.7991 120.9101 118.4988 120.4056 121.0956 118.791 120.4924 120.7166 118.7112 119.3704 121.9184 110.1505 109.6924 105.191 110.3116 110.6887 110.6917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 177.1613 -3.2869 -85.7254 97.5129 -6.2224 177.3157 61.8104 -59.7944 -178.8761 157.7356 -25.453 -23.3551 153.4563 175.958 -0.7523 -6.2554 177.0343 0.4612 179.5234 -177.4687 1.5935 -61.1409 122.3309 116.6715 -59.8567 179.641 0.5673 0.0769 -178.9968 -179.8671 0.8984 -0.3404 -179.5749 -176.2925 2.1035 0.4954 178.8915 0.0548 -178.3315 179.2969 0.9105 3.4032 -176.8613 -179.8634 -0.1279 176.8955 -3.096 0.1167 -179.8748 179.7246 -0.3493 -0.0117 179.9144 0.0333 -179.9436 -179.9754 0.0477 -179.901 0.1664 0.1734 -179.7591 179.8902 -0.1777 -0.133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0343116523 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 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5.103648 3.594541 4.209455 3.695991 5.918991 4.398020 4.647428 6.384045 5.726105 8.192231 2.366911 9.070365 8.810893 10.391328 10.162696 10.862284 0.000000 4.587381 8.436840 2.530524 3.579113 2.897616 5.656002 4.850529 4.628191 2.148716 2.147830 3.389964 1.082898 3.405251 3.873007 3.915372 2.658128 4.752942 4.778342 6.114029 6.132229 6.676331 4.652785 0.000000 3.592395 5.579614 2.717419 5.999954 6.148754 4.791108 5.606078 4.585350 3.893488 2.161234 3.386167 3.415564 1.081789 2.143317 2.537181 5.393416 2.948866 3.062520 3.729023 3.817929 4.082108 7.443992 4.299982 0.000000 5.343531 7.869063 4.572408 5.056169 5.616221 2.459792 3.801617 2.638078 3.410613 3.383882 2.144590 3.871791 2.146689 1.081703 4.879473 4.706459 5.255850 5.416073 6.079633 6.218335 6.498986 6.419601 4.954510 2.473916 0.000000 4.864094 4.884714 2.601226 7.043992 7.322379 7.389935 7.915841 7.022191 5.442263 3.344568 5.653110 4.376114 3.694876 4.908229 2.133531 6.631443 3.386631 1.083197 3.879700 2.157703 3.386357 8.349208 4.600908 3.427613 5.516902 0.000000 2.865673 2.862670 4.564780 9.786285 9.152889 8.988010 9.444051 8.648030 7.498816 5.284240 7.415925 6.520260 5.191854 6.370737 3.400626 8.843645 2.151422 3.878311 1.081600 3.413016 2.158156 11.132458 6.870827 4.457046 6.643223 4.961283 0.000000 5.623468 2.871843 4.543538 9.404539 9.618931 9.071401 9.904677 8.900583 7.631306 5.358401 7.595850 6.603229 5.323643 6.552679 3.393633 8.943550 3.872537 2.152424 3.410854 1.082118 2.155167 10.758094 6.904793 4.590968 6.869714 2.496394 4.305052 0.000000 8.852108 12.732067 6.915275 2.094484 2.679325 6.044985 4.478604 5.071290 4.074530 6.104646 5.030561 4.762838 6.781903 6.315903 8.261465 2.678790 9.165177 8.886346 10.511963 10.266674 10.986333 1.090680 4.515685 7.844340 7.117006 8.400760 11.265313 10.863419 0.000000 8.989932 13.095505 7.435404 2.089014 2.718712 5.068631 3.276376 4.164480 4.029953 6.386276 4.600759 5.113070 6.765123 5.985232 8.717732 2.657927 9.470810 9.448554 10.802303 10.781585 11.377976 1.090970 5.180419 7.832461 6.602706 9.080028 11.467806 11.438856 1.790499 0.000000 9.549934 13.051521 7.510646 2.028890 3.743161 5.255595 4.070197 4.566692 4.368529 6.511712 4.882607 5.335825 6.868558 6.145604 8.753166 3.232802 9.712853 9.237775 10.991631 10.569703 11.357218 1.087473 5.408376 7.888771 6.744591 8.685559 11.779424 11.080530 1.791717 1.791988 0.000000 C14H9Cl2NO5 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 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0786,-1.0691,2.2222;-6.4339,.794,-.4312;-.8905,-1.2457,-.5214;4.6481,-.5833,-1.1272;4.1758,-1.9686,.5895;3.5845,3.0786,.2667;4.604,1.3016,.9708;3.6284,1.8687,.4804;2.5757,-.3148,-.0668;.1779,-.4248,-.2885;2.4553,1.0654,.1589;1.426,-1.0552,-.2856;.0643,.9495,-.0748;1.2133,1.6928,.1501;-2.1738,-.7224,-.4847;3.8888,-1.0407,-.1339;-2.865,-.6188,.7239;-2.7939,-.3634,-1.6745;-4.1761,-.154,.7478;-4.1042,.1032,-1.6697;-4.7757,.2025,-.4552;5.9699,-1.1692,-1.2541;1.4834,-2.1206,-.4706;-.9029,1.4341,-.0707;1.1473,2.7548,.3448;-2.2389,-.454,-2.6002;-4.7119,-.075,1.6841;-4.5908,.383,-2.5948;5.8894,-2.2386,-1.4524;6.5384,-.9954,-.3392;6.4296,-.6559,-2.0954; 0.5740855 0.0965764 0.0936581 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= 563 563 563 563 563 MxSgAt= 31 MxSgA2= 31. 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= 554 RedAO= T EigKep= 1.07D-06 NBF= 554 NBsUse= 552 1.00D-06 EigRej= 9.27D-07 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 -2.00828469e+00 -5.67162441e-01 -1.93150216e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007217302 -0.000722777 0.013473693 -0.012037681 0.008543017 0.000224262 -0.000551513 -0.012928771 -0.001170394 0.001541142 0.002194586 -0.011318581 0.003423690 -0.008345045 0.014060931 0.007050798 0.028666841 -0.012637796 0.022179859 -0.015116872 0.013106688 -0.017642785 -0.008167172 -0.000354598 -0.000555527 -0.003255006 0.001517080 0.006673454 0.000849681 -0.000273683 -0.003247708 -0.000264969 -0.000206520 -0.000344992 -0.004895713 0.000186648 -0.002436476 0.005647003 -0.001644283 -0.002223140 0.005449443 -0.001648479 -0.005729958 0.004767711 -0.002063840 -0.008450417 0.007681733 -0.002164466 -0.004443184 0.000816652 -0.004167968 -0.000431857 -0.002573492 -0.004312100 -0.001529737 0.002696288 0.003962157 -0.001649078 -0.000162125 -0.004993287 0.005924182 -0.004177022 0.000165165 0.010107867 -0.008631776 -0.001454648 -0.000546789 0.000075970 0.000103696 -0.001293189 -0.001039872 0.000464570 0.002119104 0.000175920 0.000192850 0.001488812 -0.000670137 0.000150866 -0.000293127 0.000110145 0.000336505 -0.000885938 0.000482902 -0.000481046 -0.002295237 -0.000000432 0.001112804 -0.000959222 0.002008124 0.001696019 -0.000178655 0.000785166 -0.001862245 0.028666841 0.006624299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1890.44319444693 -1890.44319820825 -0.000003761325 -1890.44319821682 -0.000000008567 -1890.44319824109 -0.000000024269 -1890.44319824378 -0.000000002691 -1890.44319824506 -0.000000001276 -1890.44319824533 -0.000000000273 -1890.44319824527 0.000000000062 -1890.44319824530 -0.000000000031 -1890.44319824552 -0.000000000223 -1890.44319825 10 1.884578488656e+03 -8.373264829942e+03 2.638143123200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194800 LenY= 3773862448 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) PT110785.700S 2023-03-17T18:41:25.000 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 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.224467 0.342297 0.008435 0.020883 -0.281257 -0.029717 -0.064153 -0.152096 0.837438 -0.392867 -1.112126 0.131851 -0.328291 0.086259 -1.463859 0.270958 0.854634 -0.205952 -0.404505 -0.507277 0.691115 -0.214064 0.181077 0.209085 0.190247 0.176538 0.202774 0.189590 0.181235 0.181073 0.176205 -0.00000 -101.57294 -101.56743 -19.19740 -19.18642 -19.17730 -19.17640 -19.13424 -14.57136 -10.32980 -10.27739 -10.26626 -10.26241 -10.25779 -10.25299 -10.23284 -10.22353 -10.21538 -10.21014 -10.20729 -10.20462 -10.20443 -10.20382 -9.48755 -9.48197 -7.25229 -7.24657 -7.24236 -7.24186 -7.23683 -7.23644 -1.25308 -1.12994 -1.11883 -1.07763 -1.04322 -0.92506 -0.91065 -0.88887 -0.84877 -0.82659 -0.80610 -0.77417 -0.76294 -0.74275 -0.71163 -0.66598 -0.64878 -0.63887 -0.62129 -0.59624 -0.57740 -0.56897 -0.56009 -0.54552 -0.52694 -0.52022 -0.51831 -0.50999 -0.50012 -0.48994 -0.47562 -0.46788 -0.45727 -0.45429 -0.44151 -0.43839 -0.43536 -0.41899 -0.41205 -0.40811 -0.39752 -0.38957 -0.37619 -0.37132 -0.36893 -0.34125 -0.33987 -0.33766 -0.33584 -0.32947 -0.32425 -0.32084 -0.31311 -0.28749 -0.27810 -0.26817 -0.26237 -0.11204 -0.05616 -0.04321 -0.04039 -0.02521 -0.01594 0.00071 0.00208 0.00947 0.01413 0.02299 0.02435 0.03063 0.03481 0.04064 0.04302 0.04600 0.05509 0.05770 0.05862 0.06040 0.06575 0.07447 0.07781 0.08376 0.08616 0.09102 0.09420 0.09760 0.10058 0.10323 0.10689 0.10893 0.11432 0.11511 0.12074 0.12225 0.12590 0.12802 0.13090 0.13534 0.13757 0.14513 0.14819 0.15133 0.15367 0.15907 0.16202 0.16392 0.16727 0.17064 0.17140 0.17572 0.17955 0.18373 0.18773 0.19102 0.19207 0.19627 0.19758 0.19936 0.20328 0.20652 0.20822 0.21106 0.21504 0.21664 0.22110 0.22137 0.22574 0.22852 0.23127 0.23759 0.24261 0.24563 0.24665 0.24925 0.25347 0.25789 0.25938 0.26349 0.26799 0.27107 0.27596 0.27708 0.28100 0.28426 0.28646 0.28921 0.29168 0.29591 0.29968 0.30324 0.30847 0.31099 0.31453 0.31824 0.32272 0.32927 0.33209 0.33704 0.34412 0.34713 0.34832 0.35558 0.35869 0.35999 0.36591 0.37457 0.38171 0.38840 0.39223 0.39737 0.40920 0.41359 0.42900 0.43106 0.43284 0.43885 0.44544 0.45586 0.45846 0.46592 0.47162 0.48008 0.48342 0.48855 0.49565 0.49630 0.50558 0.51327 0.52291 0.52913 0.53449 0.54312 0.55488 0.55736 0.56650 0.56764 0.57441 0.58178 0.59286 0.59711 0.60047 0.61119 0.61721 0.62231 0.63264 0.64270 0.64438 0.65177 0.65697 0.65919 0.66349 0.66625 0.67185 0.68024 0.68388 0.69101 0.69644 0.70070 0.70665 0.70937 0.71587 0.72143 0.72498 0.73103 0.73950 0.76788 0.77698 0.78363 0.79938 0.81251 0.82624 0.82798 0.83252 0.83916 0.83985 0.85260 0.85437 0.85805 0.86366 0.87019 0.87265 0.88115 0.89304 0.89551 0.89879 0.91279 0.91673 0.92419 0.92824 0.93841 0.94569 0.94910 0.95753 0.96557 0.97335 0.98135 0.98266 0.99879 1.00768 1.01281 1.01799 1.03591 1.03981 1.05431 1.06205 1.06666 1.08124 1.08507 1.09287 1.09619 1.10290 1.11269 1.13680 1.13793 1.14942 1.17976 1.18542 1.18678 1.19749 1.20041 1.20347 1.21432 1.23547 1.23637 1.24516 1.25507 1.25756 1.26858 1.27783 1.29704 1.30273 1.31022 1.32365 1.33451 1.35124 1.37083 1.37444 1.38249 1.41060 1.43549 1.44805 1.45564 1.47573 1.48092 1.49314 1.49837 1.52121 1.52964 1.54106 1.55389 1.56044 1.56193 1.56863 1.58079 1.59678 1.60355 1.60819 1.61418 1.63294 1.63356 1.67370 1.67593 1.68385 1.69362 1.69571 1.70407 1.71873 1.72481 1.73470 1.74294 1.76254 1.77157 1.79281 1.80412 1.81869 1.83012 1.84893 1.85755 1.87033 1.88612 1.89572 1.90636 1.91777 1.92993 1.93326 1.94360 1.94830 1.95941 1.96160 1.99189 2.00209 2.00495 2.01880 2.02343 2.04794 2.05550 2.06309 2.07641 2.09605 2.11311 2.12362 2.15014 2.15359 2.15670 2.19290 2.20571 2.22239 2.23585 2.25253 2.27218 2.28844 2.30151 2.31106 2.32841 2.33783 2.36174 2.40311 2.41714 2.42880 2.43507 2.46322 2.48179 2.50024 2.51160 2.51332 2.53396 2.54895 2.55677 2.57303 2.59128 2.60460 2.62953 2.65835 2.66384 2.67615 2.68093 2.69074 2.70268 2.71593 2.72248 2.73783 2.75131 2.75455 2.76455 2.78149 2.78752 2.78870 2.80071 2.81326 2.82245 2.83070 2.83431 2.83641 2.84537 2.86013 2.86741 2.87005 2.88237 2.88514 2.91913 2.93106 2.95708 3.00201 3.01884 3.03212 3.06227 3.06863 3.07342 3.09012 3.10041 3.12584 3.13461 3.15565 3.17692 3.20461 3.21730 3.24196 3.24639 3.27563 3.30112 3.32081 3.33111 3.34022 3.34779 3.35603 3.39503 3.44190 3.46248 3.52122 3.53686 3.55330 3.57427 3.60171 3.63038 3.63861 3.63970 3.71836 3.75382 3.78707 3.79125 3.82572 3.84545 3.85616 3.88149 4.02784 4.05799 4.07219 4.11236 4.11526 4.14227 4.16954 4.21554 4.28540 4.51623 4.72540 4.81381 4.83955 4.98239 5.02119 5.06135 5.09223 5.11521 5.13020 5.19870 5.20716 5.36623 5.42340 5.59775 5.70936 5.84737 5.89097 6.23028 9.76682 9.80779 23.48499 23.58049 23.82480 23.86336 23.90165 23.91340 23.92070 23.93282 24.01331 24.01576 24.05529 24.08667 24.14583 24.15892 25.82459 25.90325 26.10285 26.28575 26.58850 26.72846 35.39329 49.87436 49.88915 49.96263 49.97575 49.99154 215.75764 215.80732 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 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.248620 0.344409 0.001912 -0.020615 -0.293266 -0.031411 -0.068130 -0.140302 1.217826 -0.524671 -1.291262 0.098267 -0.187805 -0.039132 -1.333426 0.230021 1.164487 -0.217450 -0.960600 -0.550197 0.849392 -0.218226 0.184214 0.212561 0.193062 0.182197 0.208725 0.193359 0.183508 0.183930 0.180002 -0.00000 -2.01976956e+00 -2.56348677e-01 -1.90065780e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1337 -0.6516 -4.8310 7.0794 -152.6802 -152.3655 -134.1191 -13.0335 -13.2497 5.2120 -6.2919 -5.9772 12.2691 -13.0335 -13.2497 5.2120 88.3204 -16.8337 -13.6401 -35.8247 -73.4211 -94.7149 -12.2563 0.4636 -9.8458 17.4116 -11679.2699 -1490.0132 -942.3973 -368.3286 -581.1640 -112.7384 23.8318 21.9810 0.5995 -2477.3750 -2012.1131 -402.2770 73.2082 -73.1716 -14.5034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1890.4431982 3.094E-9 7.231E-6 -11.4550999,6.2490235,5.2060765,-8.8611959,-2.7454417,9.1448157 C01 [X(C14H9Cl2N1O5)] -2.2686866 -0.2905062 -1.5894499 -0.000006802 -0.000014231 -0.000004074 0.000000910 -0.000005991 0.000004683 0.000009497 0.000003141 -0.000012126 -0.000000564 0.000006881 -0.000006925 0.000000621 -0.000005162 -0.000005162 0.000001697 0.000014548 0.000005819 0.000003839 -0.000004399 0.000010084 -0.000018057 -0.000004732 0.000017098 -0.000011121 -0.000011457 0.000004394 -0.000017177 -0.000001139 0.000004620 0.000011000 0.000013255 -0.000003163 0.000014794 0.000001041 -0.000003335 -0.000003709 -0.000002738 0.000004667 0.000003436 -0.000001529 0.000009682 0.000000150 -0.000005175 0.000001360 0.000000808 0.000006735 -0.000007986 0.000004877 -0.000007647 0.000006303 -0.000000708 0.000007160 -0.000006521 -0.000004381 -0.000008531 -0.000001526 0.000006329 -0.000003244 -0.000004241 -0.000005932 0.000003378 0.000009158 0.000007776 0.000001392 -0.000006457 0.000000056 -0.000002796 -0.000010244 -0.000003337 -0.000000069 0.000006773 -0.000001730 0.000003544 0.000012280 0.000003341 0.000005293 -0.000004550 -0.000003872 -0.000012888 0.000005319 0.000000703 0.000004778 0.000000028 0.000002705 0.000005683 -0.000013524 0.000000746 0.000003808 -0.000005528 0.000004106 0.000011093 -0.000006907 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9567,.32,2.5255;-6.0358,2.3471,-.4296;-1.2543,-1.0975,-.0175;4.1285,-2.2876,-1.0625;3.5725,-2.821,1.0578;4.2291,1.7712,-1.042;4.8587,.1206,.2118;3.9975,.7439,-.4075;2.3629,-1.0993,-.0817;.0081,-.5876,-.1439;2.6267,.25,-.3653;1.0449,-1.509,.0323;.2752,.7503,-.437;1.5941,1.165,-.5463;-2.3461,-.249,-.1166;3.428,-2.1485,.0611;-2.8097,.4466,1.0017;-3.0189,-.1483,-1.3275;-3.9446,1.2464,.9129;-4.1554,.6463,-1.4347;-4.6004,1.3344,-.3103;5.2286,-3.2336,-1.0263;.8057,-2.5439,.2428;-.5283,1.463,-.5662;1.8256,2.2025,-.7461;-2.6421,-.6986,-2.1811;-4.3045,1.7841,1.7796;-4.6826,.7264,-2.3763;4.8545,-4.2373,-.8209;5.9468,-2.9333,-.2619;5.6779,-3.1861,-2.0155; Gaussian 16 GINC-BELVIS27 APULGAR Optimization bifenox CONF5 octanol EM64L-G16RevC.01 87 C1[X(C14H9Cl2NO5)] 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 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9567,.32,2.5255;-6.0358,2.3471,-.4296;-1.2543,-1.0975,-.0175;4.1285,-2.2876,-1.0625;3.5725,-2.821,1.0578;4.2291,1.7712,-1.042;4.8587,.1206,.2118;3.9975,.7439,-.4075;2.3629,-1.0993,-.0817;.0081,-.5876,-.1439;2.6267,.25,-.3653;1.0449,-1.509,.0323;.2752,.7503,-.437;1.5941,1.165,-.5463;-2.3461,-.249,-.1166;3.428,-2.1485,.0611;-2.8097,.4466,1.0017;-3.0189,-.1483,-1.3275;-3.9446,1.2464,.9129;-4.1554,.6463,-1.4347;-4.6004,1.3344,-.3103;5.2286,-3.2336,-1.0263;.8057,-2.5439,.2428;-.5283,1.463,-.5662;1.8256,2.2025,-.7461;-2.6421,-.6986,-2.1811;-4.3045,1.7841,1.7796;-4.6826,.7264,-2.3763;4.8545,-4.2373,-.8209;5.9468,-2.9333,-.2619;5.6779,-3.1861,-2.0155; Optimization bifenox CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/octanol/CONF5/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 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7509 1.7607 1.3673 1.3863 1.3313 1.4514 1.2111 1.2294 1.2304 1.4577 1.4038 1.3849 1.5019 1.3982 1.3954 1.3915 1.0829 1.3868 1.0818 1.0817 1.3961 1.3889 1.3912 1.3909 1.0832 1.3907 1.0816 1.3913 1.0821 1.0907 1.091 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.4862 116.4832 123.4502 118.373 118.1671 118.6754 123.8744 117.4152 115.289 123.6219 121.0876 120.5492 118.1194 121.2525 120.0253 120.594 119.3742 119.0288 120.9681 119.9986 119.9264 119.7292 120.3248 120.6115 119.2189 120.0902 125.0129 111.4656 123.4217 119.9537 119.6354 120.4104 120.2908 118.7991 120.9101 118.4988 120.4056 121.0956 118.791 120.4924 120.7166 118.7112 119.3704 121.9184 110.1505 109.6924 105.191 110.3116 110.6887 110.6917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 19 177.1613 -3.2869 -85.7254 97.5129 -6.2224 177.3157 61.8104 -59.7944 -178.8761 157.7356 -25.453 -23.3551 153.4563 175.958 -0.7523 -6.2554 177.0343 0.4612 179.5234 -177.4687 1.5935 -61.1409 122.3309 116.6715 -59.8567 179.641 0.5673 0.0769 -178.9968 -179.8671 0.8984 -0.3404 -179.5749 -176.2925 2.1035 0.4954 178.8915 0.0548 -178.3315 179.2969 0.9105 3.4032 -176.8613 -179.8634 -0.1279 176.8955 -3.096 0.1167 -179.8748 179.7246 -0.3493 -0.0117 179.9144 0.0333 -179.9436 -179.9754 0.0477 -179.901 0.1664 0.1734 -179.7591 179.8902 -0.1777 -0.133 179.7991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00369 0.00442 0.00797 0.01612 0.01707 0.01760 0.01775 0.01854 0.01897 0.01947 0.02028 0.02046 0.02220 0.02358 0.02426 0.02542 0.02688 0.02815 0.02907 0.03040 0.03210 0.03423 0.03806 0.06854 0.08198 0.08288 0.10983 0.11300 0.11450 0.11585 0.11675 0.12192 0.12217 0.12497 0.15452 0.15611 0.16595 0.17323 0.17737 0.17931 0.18476 0.18685 0.18757 0.18949 0.19346 0.20575 0.20806 0.22590 0.23114 0.23471 0.23798 0.24096 0.25236 0.25696 0.26740 0.31299 0.31661 0.32411 0.33813 0.34005 0.34380 0.34786 0.35746 0.36062 0.36069 0.36275 0.36302 0.36419 0.36648 0.37619 0.38805 0.41770 0.42419 0.43301 0.44568 0.45532 0.46740 0.46828 0.47167 0.49826 0.50781 0.51316 0.53419 0.53544 0.74313 0.83129 Angle between quadratic step and forces= 70.79 degrees. 1 2 0.00012890 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.30880 3.32726 2.58390 2.61980 2.51577 2.74278 2.28856 2.32331 2.32511 2.75457 2.65279 2.61699 2.83816 2.64230 2.63694 2.62958 2.04638 2.62075 2.04428 2.04412 2.63829 2.62468 2.62908 2.62836 2.04695 2.62805 2.04393 2.62918 2.04491 2.06109 2.06163 2.05503 2.08543 2.03302 2.15461 2.06600 2.06241 2.07128 2.16202 2.04928 2.01217 2.15761 2.11338 2.10398 2.06157 2.11626 2.09484 2.10476 2.08347 2.07744 2.11129 2.09437 2.09311 2.08967 2.10006 2.10507 2.08076 2.09597 2.18189 1.94544 2.15412 2.09359 2.08803 2.10156 2.09947 2.07344 2.11028 2.06820 2.10147 2.11352 2.07329 2.10299 2.10690 2.07190 2.08341 2.12788 1.92249 1.91449 1.83593 1.92530 1.93188 1.93193 3.09205 -0.05737 -1.49619 1.70192 -0.10860 3.09474 1.07880 -1.04361 -3.12198 2.75300 -0.44424 -0.40762 2.67832 3.07105 -0.01313 -0.10918 3.08983 0.00805 3.13327 -3.09741 0.02781 -1.06711 2.13508 2.03630 -1.04470 3.13533 0.00990 0.00134 -3.12408 -3.13927 0.01568 -0.00594 -3.13417 -3.07688 0.03671 0.00865 3.12224 0.00096 -3.11247 3.12932 0.01589 0.05940 -3.08681 -3.13921 -0.00223 3.08741 -0.05403 0.00204 -3.13941 3.13679 -0.00610 -0.00020 3.14010 0.00058 -3.14061 -3.14116 0.00083 -3.13986 0.00290 0.00303 -3.13739 3.13968 -0.00310 -0.00232 3.13809 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00003 -0.00002 -0.00004 -0.00000 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00006 0.00003 -0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00015 -0.00022 0.00008 0.00003 0.00002 0.00003 0.00025 0.00024 0.00024 0.00005 -0.00000 0.00008 0.00003 -0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00005 0.00001 -0.00003 -0.00008 -0.00007 -0.00011 -0.00009 -0.00008 -0.00004 -0.00000 0.00004 0.00008 0.00007 0.00000 -0.00001 0.00003 0.00005 -0.00002 -0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00000 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00006 0.00003 -0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00015 -0.00022 0.00008 0.00003 0.00002 0.00003 0.00025 0.00024 0.00024 0.00005 -0.00000 0.00008 0.00003 -0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00005 0.00001 -0.00003 -0.00008 -0.00007 -0.00011 -0.00009 -0.00008 -0.00004 -0.00000 0.00004 0.00008 0.00007 0.00000 -0.00001 0.00003 0.00005 -0.00002 -0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 3.30877 3.32724 2.58386 2.61980 2.51578 2.74281 2.28857 2.32334 2.32512 2.75451 2.65282 2.61696 2.83816 2.64232 2.63693 2.62958 2.04638 2.62076 2.04429 2.04413 2.63828 2.62469 2.62909 2.62835 2.04695 2.62804 2.04393 2.62920 2.04491 2.06109 2.06163 2.05503 2.08541 2.03300 2.15460 2.06601 2.06241 2.07128 2.16199 2.04930 2.01219 2.15760 2.11337 2.10397 2.06159 2.11624 2.09484 2.10477 2.08346 2.07745 2.11128 2.09438 2.09312 2.08967 2.10006 2.10508 2.08075 2.09598 2.18188 1.94546 2.15411 2.09360 2.08803 2.10155 2.09947 2.07342 2.11030 2.06821 2.10146 2.11352 2.07330 2.10299 2.10690 2.07191 2.08340 2.12787 1.92247 1.91449 1.83593 1.92531 1.93188 1.93194 3.09190 -0.05759 -1.49611 1.70196 -0.10858 3.09478 1.07904 -1.04337 -3.12174 2.75305 -0.44424 -0.40754 2.67835 3.07102 -0.01311 -0.10923 3.08983 0.00804 3.13323 -3.09740 0.02779 -1.06719 2.13501 2.03620 -1.04479 3.13525 0.00986 0.00134 -3.12405 -3.13919 0.01575 -0.00594 -3.13419 -3.07685 0.03676 0.00862 3.12224 0.00097 -3.11248 3.12935 0.01590 0.05936 -3.08683 -3.13920 -0.00220 3.08741 -0.05400 0.00200 -3.13942 3.13680 -0.00610 -0.00022 3.14007 0.00061 -3.14056 -3.14116 0.00085 -3.13987 0.00291 0.00303 -3.13737 3.13968 -0.00311 -0.00234 3.13806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000509 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.428187e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7509 1.7607 1.3673 1.3863 1.3313 1.4514 1.2111 1.2294 1.2304 1.4577 1.4038 1.3849 1.5019 1.3982 1.3954 1.3915 1.0829 1.3868 1.0818 1.0817 1.3961 1.3889 1.3912 1.3909 1.0832 1.3907 1.0816 1.3913 1.0821 1.0907 1.091 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.4862 116.4832 123.4502 118.373 118.1671 118.6754 123.8744 117.4152 115.289 123.6219 121.0876 120.5492 118.1194 121.2525 120.0253 120.594 119.3742 119.0288 120.9681 119.9986 119.9264 119.7292 120.3248 120.6115 119.2189 120.0902 125.0129 111.4656 123.4217 119.9537 119.6354 120.4104 120.2908 118.7991 120.9101 118.4988 120.4056 121.0956 118.791 120.4924 120.7166 118.7112 119.3704 121.9184 110.1505 109.6924 105.191 110.3116 110.6887 110.6917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 177.1613 -3.2869 -85.7254 97.5129 -6.2224 177.3157 61.8104 -59.7944 -178.8761 157.7356 -25.453 -23.3551 153.4563 175.958 -0.7523 -6.2554 177.0343 0.4612 179.5234 -177.4687 1.5935 -61.1409 122.3309 116.6715 -59.8567 179.641 0.5673 0.0769 -178.9968 -179.8671 0.8984 -0.3404 -179.5749 -176.2925 2.1035 0.4954 178.8915 0.0548 -178.3315 179.2969 0.9105 3.4032 -176.8613 -179.8634 -0.1279 176.8955 -3.096 0.1167 -179.8748 179.7246 -0.3493 -0.0117 179.9144 0.0333 -179.9436 -179.9754 0.0477 -179.901 0.1664 0.1734 -179.7591 179.8902 -0.1777 -0.133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 576 A 554 A 554 898 576 87 87 1960.1289372879 31 31 31 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 -0.0341607612 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.429592 0.000000 2.994949 5.907423 0.000000 7.530114 11.188967 5.610922 0.000000 6.526282 11.010935 5.236867 2.255903 0.000000 7.286805 10.299257 6.272686 4.060061 5.091987 0.000000 7.200215 11.138189 6.237431 2.820737 3.320084 2.166343 0.000000 6.650911 10.160565 5.578897 3.104225 3.877660 1.229445 1.230393 0.000000 5.241243 9.084919 3.617727 2.343367 2.392902 3.555924 2.793506 2.485059 0.000000 3.436558 6.724731 1.367342 4.550991 4.374649 4.918048 4.914968 4.213978 2.410547 0.000000 5.419368 8.912947 4.122976 3.029970 3.514377 2.310746 2.309077 1.457654 1.403794 2.758210 0.000000 4.309407 8.075815 2.336270 3.363496 3.026845 4.696009 4.151257 3.739858 1.384851 1.398243 2.398778 0.000000 3.733994 6.509827 2.435107 4.946539 5.085385 4.128167 4.671891 3.722431 2.811718 1.395409 2.405238 2.432523 0.000000 4.770540 7.721750 3.675811 4.313931 4.730274 2.748941 3.510514 2.443980 2.435949 2.397628 1.391516 2.790404 1.386843 0.000000 2.730576 4.522280 1.386339 6.853546 6.559325 6.940521 7.221796 6.427415 4.785265 2.378580 5.003978 3.620623 2.823541 4.208185 0.000000 6.415751 10.488740 4.799418 1.331291 1.211055 4.149972 2.686735 2.984938 1.501889 3.764867 2.564484 2.467548 4.311771 3.835524 6.081114 0.000000 1.750940 4.008472 2.417075 7.737875 7.170286 7.448216 7.715895 6.957864 5.506254 3.212741 5.609085 4.429669 3.417355 4.722856 1.396121 6.821133 0.000000 4.024096 4.016815 2.393933 7.465388 7.501986 7.503320 8.031154 7.132493 5.605350 3.279715 5.740868 4.496131 3.528703 4.859484 1.388923 6.891389 2.413016 0.000000 2.722216 2.717863 3.687465 9.031393 8.548210 8.420631 8.902698 8.066784 6.802632 4.483759 6.768239 5.767404 4.458128 5.728258 2.418911 8.161254 1.391249 2.796714 0.000000 4.541358 2.727404 3.669564 8.795949 8.829224 8.468695 9.178326 8.217889 6.882239 4.530228 6.877298 5.817257 4.542691 5.840727 2.410891 8.219220 2.790435 1.390870 2.432234 0.000000 4.007487 1.760712 4.146839 9.480388 9.270135 8.870527 9.550976 8.618680 7.379839 4.995961 7.308211 6.330217 4.912062 6.201260 2.761574 8.759176 2.390814 2.394621 1.390704 1.391301 0.000000 8.767721 12.585206 6.899927 1.451416 2.693801 5.103648 3.594541 4.209455 3.695991 5.918991 4.398020 4.647428 6.384045 5.726105 8.192231 2.366911 9.070365 8.810893 10.391328 10.162696 10.862284 0.000000 4.587381 8.436840 2.530524 3.579113 2.897616 5.656002 4.850529 4.628191 2.148716 2.147830 3.389964 1.082898 3.405251 3.873007 3.915372 2.658128 4.752942 4.778342 6.114029 6.132229 6.676331 4.652785 0.000000 3.592395 5.579614 2.717419 5.999954 6.148754 4.791108 5.606078 4.585350 3.893488 2.161234 3.386167 3.415564 1.081789 2.143317 2.537181 5.393416 2.948866 3.062520 3.729023 3.817929 4.082108 7.443992 4.299982 0.000000 5.343531 7.869063 4.572408 5.056169 5.616221 2.459792 3.801617 2.638078 3.410613 3.383882 2.144590 3.871791 2.146689 1.081703 4.879473 4.706459 5.255850 5.416073 6.079633 6.218335 6.498986 6.419601 4.954510 2.473916 0.000000 4.864094 4.884714 2.601226 7.043992 7.322379 7.389935 7.915841 7.022191 5.442263 3.344568 5.653110 4.376114 3.694876 4.908229 2.133531 6.631443 3.386631 1.083197 3.879700 2.157703 3.386357 8.349208 4.600908 3.427613 5.516902 0.000000 2.865673 2.862670 4.564780 9.786285 9.152889 8.988010 9.444051 8.648030 7.498816 5.284240 7.415925 6.520260 5.191854 6.370737 3.400626 8.843645 2.151422 3.878311 1.081600 3.413016 2.158156 11.132458 6.870827 4.457046 6.643223 4.961283 0.000000 5.623468 2.871843 4.543538 9.404539 9.618931 9.071401 9.904677 8.900583 7.631306 5.358401 7.595850 6.603229 5.323643 6.552679 3.393633 8.943550 3.872537 2.152424 3.410854 1.082118 2.155167 10.758094 6.904793 4.590968 6.869714 2.496394 4.305052 0.000000 8.852108 12.732067 6.915275 2.094484 2.679325 6.044985 4.478604 5.071290 4.074530 6.104646 5.030561 4.762838 6.781903 6.315903 8.261465 2.678790 9.165177 8.886346 10.511963 10.266674 10.986333 1.090680 4.515685 7.844340 7.117006 8.400760 11.265313 10.863419 0.000000 8.989932 13.095505 7.435404 2.089014 2.718712 5.068631 3.276376 4.164480 4.029953 6.386276 4.600759 5.113070 6.765123 5.985232 8.717732 2.657927 9.470810 9.448554 10.802303 10.781585 11.377976 1.090970 5.180419 7.832461 6.602706 9.080028 11.467806 11.438856 1.790499 0.000000 9.549934 13.051521 7.510646 2.028890 3.743161 5.255595 4.070197 4.566692 4.368529 6.511712 4.882607 5.335825 6.868558 6.145604 8.753166 3.232802 9.712853 9.237775 10.991631 10.569703 11.357218 1.087473 5.408376 7.888771 6.744591 8.685559 11.779424 11.080530 1.791717 1.791988 0.000000 C14H9Cl2NO5 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 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0786,-1.0691,2.2222;-6.4339,.794,-.4312;-.8905,-1.2457,-.5214;4.6481,-.5833,-1.1272;4.1758,-1.9686,.5895;3.5845,3.0786,.2667;4.604,1.3016,.9708;3.6284,1.8687,.4804;2.5757,-.3148,-.0668;.1779,-.4248,-.2885;2.4553,1.0654,.1589;1.426,-1.0552,-.2856;.0643,.9495,-.0748;1.2133,1.6928,.1501;-2.1738,-.7224,-.4847;3.8888,-1.0407,-.1339;-2.865,-.6188,.7239;-2.7939,-.3634,-1.6745;-4.1761,-.154,.7478;-4.1042,.1032,-1.6697;-4.7757,.2025,-.4552;5.9699,-1.1692,-1.2541;1.4834,-2.1206,-.4706;-.9029,1.4341,-.0707;1.1473,2.7548,.3448;-2.2389,-.454,-2.6002;-4.7119,-.075,1.6841;-4.5908,.383,-2.5948;5.8894,-2.2386,-1.4524;6.5384,-.9954,-.3392;6.4296,-.6559,-2.0954; 0.5740855 0.0965764 0.0936581 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= 554 RedAO= T EigKep= 1.07D-06 NBF= 554 NBsUse= 552 1.00D-06 EigRej= 9.27D-07 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1890.44319824521 -1890.44319825 1 1.884578488882e+03 -8.373264828567e+03 2.638143121599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194800 LenY= 3773862448 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9617 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.21D-14 1.04D-09 XBig12= 3.58D+02 9.45D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.21D-14 1.04D-09 XBig12= 7.89D+01 2.04D+00. 93 vectors produced by pass 2 Test12= 4.21D-14 1.04D-09 XBig12= 6.40D-01 9.76D-02. 93 vectors produced by pass 3 Test12= 4.21D-14 1.04D-09 XBig12= 4.50D-03 5.98D-03. 93 vectors produced by pass 4 Test12= 4.21D-14 1.04D-09 XBig12= 1.89D-05 3.27D-04. 91 vectors produced by pass 5 Test12= 4.21D-14 1.04D-09 XBig12= 3.77D-08 1.61D-05. 59 vectors produced by pass 6 Test12= 4.21D-14 1.04D-09 XBig12= 6.49D-11 6.53D-07. 3 vectors produced by pass 7 Test12= 4.21D-14 1.04D-09 XBig12= 1.03D-13 2.65D-08. 2 vectors produced by pass 8 Test12= 4.21D-14 1.04D-09 XBig12= 1.86D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.75D-15 Solved reduced A of dimension 620 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.563 -11.493 260.320 22.258 -7.205 238.569 424.952 -20.321 323.606 29.042 -15.177 287.644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58806.500S 2023-03-17T19:43:02.000 -101.57294 -101.56743 -19.19740 -19.18642 -19.17730 -19.17640 -19.13424 -14.57136 -10.32980 -10.27739 -10.26626 -10.26241 -10.25779 -10.25299 -10.23284 -10.22353 -10.21538 -10.21014 -10.20729 -10.20462 -10.20443 -10.20382 -9.48755 -9.48197 -7.25229 -7.24657 -7.24236 -7.24186 -7.23683 -7.23644 -1.25308 -1.12994 -1.11883 -1.07763 -1.04322 -0.92506 -0.91065 -0.88887 -0.84877 -0.82659 -0.80610 -0.77417 -0.76294 -0.74275 -0.71163 -0.66598 -0.64878 -0.63887 -0.62129 -0.59624 -0.57740 -0.56897 -0.56009 -0.54552 -0.52694 -0.52022 -0.51831 -0.50999 -0.50012 -0.48994 -0.47562 -0.46788 -0.45727 -0.45429 -0.44151 -0.43839 -0.43536 -0.41899 -0.41205 -0.40811 -0.39752 -0.38957 -0.37619 -0.37132 -0.36893 -0.34125 -0.33987 -0.33766 -0.33584 -0.32947 -0.32425 -0.32084 -0.31311 -0.28749 -0.27810 -0.26817 -0.26237 -0.11204 -0.05616 -0.04321 -0.04039 -0.02521 -0.01594 0.00071 0.00208 0.00947 0.01413 0.02299 0.02435 0.03063 0.03481 0.04064 0.04302 0.04600 0.05509 0.05770 0.05862 0.06040 0.06575 0.07447 0.07781 0.08376 0.08616 0.09102 0.09420 0.09760 0.10058 0.10323 0.10689 0.10893 0.11432 0.11511 0.12074 0.12225 0.12590 0.12802 0.13090 0.13534 0.13757 0.14513 0.14819 0.15133 0.15367 0.15907 0.16202 0.16392 0.16727 0.17064 0.17140 0.17572 0.17955 0.18373 0.18773 0.19102 0.19207 0.19627 0.19758 0.19936 0.20328 0.20652 0.20822 0.21106 0.21504 0.21664 0.22110 0.22137 0.22574 0.22852 0.23127 0.23759 0.24261 0.24563 0.24665 0.24925 0.25347 0.25789 0.25938 0.26349 0.26799 0.27107 0.27596 0.27708 0.28100 0.28426 0.28646 0.28921 0.29168 0.29591 0.29968 0.30324 0.30847 0.31099 0.31453 0.31824 0.32272 0.32927 0.33209 0.33704 0.34412 0.34713 0.34832 0.35558 0.35869 0.35999 0.36591 0.37457 0.38171 0.38840 0.39223 0.39737 0.40920 0.41359 0.42900 0.43106 0.43284 0.43885 0.44544 0.45586 0.45846 0.46592 0.47162 0.48008 0.48342 0.48855 0.49565 0.49630 0.50558 0.51327 0.52291 0.52913 0.53449 0.54312 0.55488 0.55736 0.56650 0.56764 0.57441 0.58178 0.59286 0.59711 0.60047 0.61119 0.61721 0.62231 0.63264 0.64270 0.64438 0.65177 0.65697 0.65919 0.66349 0.66625 0.67185 0.68024 0.68388 0.69101 0.69644 0.70070 0.70665 0.70937 0.71587 0.72143 0.72498 0.73103 0.73950 0.76788 0.77698 0.78363 0.79938 0.81251 0.82624 0.82798 0.83252 0.83916 0.83985 0.85260 0.85437 0.85805 0.86366 0.87019 0.87265 0.88115 0.89304 0.89551 0.89879 0.91279 0.91673 0.92419 0.92824 0.93841 0.94569 0.94910 0.95753 0.96557 0.97335 0.98135 0.98266 0.99879 1.00768 1.01281 1.01799 1.03591 1.03981 1.05431 1.06205 1.06666 1.08124 1.08507 1.09287 1.09619 1.10290 1.11269 1.13680 1.13793 1.14942 1.17976 1.18542 1.18678 1.19749 1.20041 1.20347 1.21432 1.23547 1.23637 1.24516 1.25507 1.25756 1.26858 1.27783 1.29704 1.30273 1.31022 1.32365 1.33451 1.35124 1.37083 1.37444 1.38249 1.41060 1.43549 1.44805 1.45564 1.47573 1.48092 1.49314 1.49837 1.52121 1.52964 1.54106 1.55389 1.56044 1.56193 1.56863 1.58079 1.59678 1.60355 1.60819 1.61418 1.63294 1.63356 1.67370 1.67593 1.68385 1.69362 1.69571 1.70407 1.71873 1.72481 1.73470 1.74294 1.76254 1.77157 1.79281 1.80412 1.81869 1.83012 1.84893 1.85755 1.87033 1.88612 1.89572 1.90636 1.91777 1.92993 1.93326 1.94360 1.94830 1.95941 1.96160 1.99189 2.00209 2.00495 2.01880 2.02343 2.04794 2.05550 2.06309 2.07641 2.09605 2.11311 2.12362 2.15014 2.15359 2.15670 2.19290 2.20571 2.22239 2.23585 2.25253 2.27218 2.28844 2.30151 2.31106 2.32841 2.33783 2.36174 2.40311 2.41714 2.42880 2.43507 2.46322 2.48179 2.50024 2.51160 2.51332 2.53396 2.54895 2.55677 2.57303 2.59128 2.60460 2.62953 2.65835 2.66384 2.67615 2.68093 2.69074 2.70268 2.71593 2.72248 2.73783 2.75131 2.75455 2.76455 2.78149 2.78752 2.78870 2.80071 2.81326 2.82245 2.83070 2.83431 2.83641 2.84537 2.86013 2.86741 2.87005 2.88237 2.88514 2.91913 2.93106 2.95708 3.00201 3.01884 3.03212 3.06227 3.06863 3.07342 3.09012 3.10041 3.12584 3.13461 3.15565 3.17692 3.20461 3.21730 3.24196 3.24639 3.27563 3.30112 3.32081 3.33111 3.34022 3.34779 3.35603 3.39503 3.44190 3.46248 3.52122 3.53686 3.55330 3.57427 3.60171 3.63038 3.63861 3.63970 3.71836 3.75382 3.78707 3.79125 3.82572 3.84545 3.85616 3.88149 4.02784 4.05799 4.07219 4.11236 4.11526 4.14227 4.16954 4.21554 4.28540 4.51623 4.72540 4.81381 4.83955 4.98239 5.02119 5.06135 5.09223 5.11521 5.13020 5.19870 5.20716 5.36623 5.42340 5.59775 5.70936 5.84737 5.89097 6.23028 9.76682 9.80779 23.48499 23.58049 23.82480 23.86336 23.90165 23.91340 23.92070 23.93282 24.01331 24.01576 24.05529 24.08667 24.14583 24.15892 25.82459 25.90325 26.10285 26.28575 26.58851 26.72846 35.39329 49.87436 49.88915 49.96263 49.97575 49.99154 215.75764 215.80732 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 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.248620 0.344409 0.001912 -0.020615 -0.293266 -0.031411 -0.068130 -0.140302 1.217826 -0.524671 -1.291262 0.098266 -0.187805 -0.039132 -1.333426 0.230021 1.164487 -0.217450 -0.960600 -0.550197 0.849392 -0.218226 0.184214 0.212561 0.193062 0.182197 0.208725 0.193359 0.183508 0.183930 0.180002 -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 Cl Cl O O O O O N C C C C C C C C C C C C C C 0.248620 0.344409 0.001912 -0.020615 -0.293266 -0.031411 -0.068130 -0.140302 1.217826 -0.524671 -1.291262 0.282481 0.024756 0.153930 -1.333426 0.230021 1.164487 -0.035253 -0.751876 -0.356838 0.849392 0.329214 0.00000 -2.01976964e+00 -2.56348320e-01 -1.90065809e+00 4.05563051e+02 -1.14934323e+01 2.60319545e+02 2.22576458e+01 -7.20477627e+00 2.38569014e+02 -2.8856 -0.0015 -0.0013 0.0017 6.1203 14.2042 19.7622 25.5872 29.6170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3536 25.5410 29.4881 40.5785 82.6235 86.7198 95.8134 123.1855 129.7095 161.0265 169.0521 174.3575 206.3334 228.2270 236.5560 285.1353 291.5069 305.8243 334.5260 353.1526 375.3079 394.0402 412.1527 449.7453 458.0388 502.3955 519.8750 565.0276 578.8623 631.6745 642.7586 670.5060 682.6899 703.8896 720.8145 750.0115 771.8613 782.5503 802.4676 842.3925 851.1397 854.0640 873.1256 879.8697 901.9246 930.4265 971.1546 988.5012 990.7322 1071.2270 1080.8856 1107.5822 1154.0363 1162.5541 1169.0902 1191.3923 1207.4838 1222.8371 1246.4271 1276.3476 1284.2246 1306.8157 1310.5779 1348.0639 1362.4827 1411.8259 1451.6735 1472.1049 1475.7475 1480.0291 1497.0503 1502.4360 1520.9880 1605.0668 1608.0486 1619.4092 1646.4938 1737.2653 3055.2442 3137.9546 3169.5209 3197.7606 3202.3978 3209.5991 3212.7018 3213.6452 3221.1093 8.9763 7.3985 13.2928 9.7018 7.2115 4.4190 6.1996 6.6013 6.7182 3.4524 1.4353 6.1892 15.5465 6.5210 7.8413 5.3176 10.1409 8.3600 5.9884 6.4414 7.3233 12.2882 9.6133 3.4351 3.4476 7.3788 6.5517 5.7666 4.7771 6.0841 4.8665 7.6372 6.8747 4.4273 5.9275 4.2910 5.0476 5.1409 5.7112 3.0006 2.9273 1.6254 7.7091 1.4600 1.7422 4.5284 1.3704 1.3594 4.9644 4.2637 4.6129 2.6017 2.1909 1.3477 1.2811 1.5649 1.7534 2.5483 4.0512 2.4293 1.4765 8.9082 2.0653 11.2439 10.9656 3.2143 3.1134 1.3032 1.0448 1.0446 2.5657 3.2779 7.2803 7.2885 6.9787 6.7514 7.2535 11.7282 1.0295 1.1089 1.1074 1.0906 1.0930 1.0900 1.0954 1.0943 1.0955 0.0020 0.0028 0.0068 0.0094 0.0290 0.0196 0.0335 0.0590 0.0666 0.0527 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0.0312105 -0.0000527 0.0458187 0.1496274 -0.0367164 0.0056191 -0.0395737 0.0852539 0.0901812 0.0323319 -0.0635545 0.0522864 0.159214 0.0052514 -0.0603827 0.0020505 0.0576028 -0.0257919 -0.0572175 0.0425738 0.02965 -0.0919521 -0.0101401 0.0114173 0.0451662 0.109853 -0.0421867 0.0473841 -0.0174128 0.0071405 0.021313 -0.0996935 -0.109751 -0.0429534 0.0102515 0.0338164 0.0553643 0.0497979 0.0304378 0.0795938 0.0352708 0.0927667 -0.0038534 -0.0556764 393.0216504|-45.0912878|267.0156575|13.5553893|-17.1168591|244.414302 -0.000006803 -0.000014231 -0.000004070 0.000000911 -0.000005992 0.000004684 0.000009495 0.000003134 -0.000012125 -0.000000570 0.000006879 -0.000006907 0.000000622 -0.000005166 -0.000005152 0.000001698 0.000014548 0.000005819 0.000003841 -0.000004400 0.000010086 -0.000018062 -0.000004732 0.000017097 -0.000011126 -0.000011451 0.000004394 -0.000017170 -0.000001130 0.000004620 0.000011000 0.000013254 -0.000003161 0.000014796 0.000001037 -0.000003333 -0.000003706 -0.000002736 0.000004664 0.000003439 -0.000001533 0.000009681 0.000000134 -0.000005164 0.000001353 0.000000812 0.000006744 -0.000008015 0.000004885 -0.000007650 0.000006310 -0.000000710 0.000007161 -0.000006523 -0.000004380 -0.000008531 -0.000001528 0.000006330 -0.000003247 -0.000004244 -0.000005928 0.000003373 0.000009153 0.000007775 0.000001394 -0.000006457 0.000000055 -0.000002797 -0.000010243 -0.000003337 -0.000000070 0.000006774 -0.000001730 0.000003542 0.000012280 0.000003340 0.000005294 -0.000004548 -0.000003872 -0.000012887 0.000005321 0.000000704 0.000004778 0.000000030 0.000002706 0.000005682 -0.000013524 0.000000747 0.000003807 -0.000005528 0.000004106 0.000011092 -0.000006907 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9567,.32,2.5255;-6.0358,2.3471,-.4296;-1.2543,-1.0975,-.0175;4.1285,-2.2876,-1.0625;3.5725,-2.821,1.0578;4.2291,1.7712,-1.042;4.8587,.1206,.2118;3.9975,.7439,-.4075;2.3629,-1.0993,-.0817;.0081,-.5876,-.1439;2.6267,.25,-.3653;1.0449,-1.509,.0323;.2752,.7503,-.437;1.5941,1.165,-.5463;-2.3461,-.249,-.1166;3.428,-2.1485,.0611;-2.8097,.4466,1.0017;-3.0189,-.1483,-1.3275;-3.9446,1.2464,.9129;-4.1554,.6463,-1.4347;-4.6004,1.3344,-.3103;5.2286,-3.2336,-1.0263;.8057,-2.5439,.2428;-.5283,1.463,-.5662;1.8256,2.2025,-.7461;-2.6421,-.6986,-2.1811;-4.3045,1.7841,1.7796;-4.6826,.7264,-2.3763;4.8545,-4.2373,-.8209;5.9468,-2.9333,-.2619;5.6779,-3.1861,-2.0155; Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H9Cl2NO5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9567,.32,2.5255;-6.0358,2.3471,-.4296;-1.2543,-1.0975,-.0175;4.1285,-2.2876,-1.0625;3.5725,-2.821,1.0578;4.2291,1.7712,-1.042;4.8587,.1206,.2118;3.9975,.7439,-.4075;2.3629,-1.0993,-.0817;.0081,-.5876,-.1439;2.6267,.25,-.3653;1.0449,-1.509,.0323;.2752,.7503,-.437;1.5941,1.165,-.5463;-2.3461,-.249,-.1166;3.428,-2.1485,.0611;-2.8097,.4466,1.0017;-3.0189,-.1483,-1.3275;-3.9446,1.2464,.9129;-4.1554,.6463,-1.4347;-4.6004,1.3344,-.3103;5.2286,-3.2336,-1.0263;.8057,-2.5439,.2428;-.5283,1.463,-.5662;1.8256,2.2025,-.7461;-2.6421,-.6986,-2.1811;-4.3045,1.7841,1.7796;-4.6826,.7264,-2.3763;4.8545,-4.2373,-.8209;5.9468,-2.9333,-.2619;5.6779,-3.1861,-2.0155; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bifenox CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 576 A 554 A 554 898 576 87 87 1960.1289372879 31 31 31 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 -0.0341607612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.429592 0.000000 2.994949 5.907423 0.000000 7.530114 11.188967 5.610922 0.000000 6.526282 11.010935 5.236867 2.255903 0.000000 7.286805 10.299257 6.272686 4.060061 5.091987 0.000000 7.200215 11.138189 6.237431 2.820737 3.320084 2.166343 0.000000 6.650911 10.160565 5.578897 3.104225 3.877660 1.229445 1.230393 0.000000 5.241243 9.084919 3.617727 2.343367 2.392902 3.555924 2.793506 2.485059 0.000000 3.436558 6.724731 1.367342 4.550991 4.374649 4.918048 4.914968 4.213978 2.410547 0.000000 5.419368 8.912947 4.122976 3.029970 3.514377 2.310746 2.309077 1.457654 1.403794 2.758210 0.000000 4.309407 8.075815 2.336270 3.363496 3.026845 4.696009 4.151257 3.739858 1.384851 1.398243 2.398778 0.000000 3.733994 6.509827 2.435107 4.946539 5.085385 4.128167 4.671891 3.722431 2.811718 1.395409 2.405238 2.432523 0.000000 4.770540 7.721750 3.675811 4.313931 4.730274 2.748941 3.510514 2.443980 2.435949 2.397628 1.391516 2.790404 1.386843 0.000000 2.730576 4.522280 1.386339 6.853546 6.559325 6.940521 7.221796 6.427415 4.785265 2.378580 5.003978 3.620623 2.823541 4.208185 0.000000 6.415751 10.488740 4.799418 1.331291 1.211055 4.149972 2.686735 2.984938 1.501889 3.764867 2.564484 2.467548 4.311771 3.835524 6.081114 0.000000 1.750940 4.008472 2.417075 7.737875 7.170286 7.448216 7.715895 6.957864 5.506254 3.212741 5.609085 4.429669 3.417355 4.722856 1.396121 6.821133 0.000000 4.024096 4.016815 2.393933 7.465388 7.501986 7.503320 8.031154 7.132493 5.605350 3.279715 5.740868 4.496131 3.528703 4.859484 1.388923 6.891389 2.413016 0.000000 2.722216 2.717863 3.687465 9.031393 8.548210 8.420631 8.902698 8.066784 6.802632 4.483759 6.768239 5.767404 4.458128 5.728258 2.418911 8.161254 1.391249 2.796714 0.000000 4.541358 2.727404 3.669564 8.795949 8.829224 8.468695 9.178326 8.217889 6.882239 4.530228 6.877298 5.817257 4.542691 5.840727 2.410891 8.219220 2.790435 1.390870 2.432234 0.000000 4.007487 1.760712 4.146839 9.480388 9.270135 8.870527 9.550976 8.618680 7.379839 4.995961 7.308211 6.330217 4.912062 6.201260 2.761574 8.759176 2.390814 2.394621 1.390704 1.391301 0.000000 8.767721 12.585206 6.899927 1.451416 2.693801 5.103648 3.594541 4.209455 3.695991 5.918991 4.398020 4.647428 6.384045 5.726105 8.192231 2.366911 9.070365 8.810893 10.391328 10.162696 10.862284 0.000000 4.587381 8.436840 2.530524 3.579113 2.897616 5.656002 4.850529 4.628191 2.148716 2.147830 3.389964 1.082898 3.405251 3.873007 3.915372 2.658128 4.752942 4.778342 6.114029 6.132229 6.676331 4.652785 0.000000 3.592395 5.579614 2.717419 5.999954 6.148754 4.791108 5.606078 4.585350 3.893488 2.161234 3.386167 3.415564 1.081789 2.143317 2.537181 5.393416 2.948866 3.062520 3.729023 3.817929 4.082108 7.443992 4.299982 0.000000 5.343531 7.869063 4.572408 5.056169 5.616221 2.459792 3.801617 2.638078 3.410613 3.383882 2.144590 3.871791 2.146689 1.081703 4.879473 4.706459 5.255850 5.416073 6.079633 6.218335 6.498986 6.419601 4.954510 2.473916 0.000000 4.864094 4.884714 2.601226 7.043992 7.322379 7.389935 7.915841 7.022191 5.442263 3.344568 5.653110 4.376114 3.694876 4.908229 2.133531 6.631443 3.386631 1.083197 3.879700 2.157703 3.386357 8.349208 4.600908 3.427613 5.516902 0.000000 2.865673 2.862670 4.564780 9.786285 9.152889 8.988010 9.444051 8.648030 7.498816 5.284240 7.415925 6.520260 5.191854 6.370737 3.400626 8.843645 2.151422 3.878311 1.081600 3.413016 2.158156 11.132458 6.870827 4.457046 6.643223 4.961283 0.000000 5.623468 2.871843 4.543538 9.404539 9.618931 9.071401 9.904677 8.900583 7.631306 5.358401 7.595850 6.603229 5.323643 6.552679 3.393633 8.943550 3.872537 2.152424 3.410854 1.082118 2.155167 10.758094 6.904793 4.590968 6.869714 2.496394 4.305052 0.000000 8.852108 12.732067 6.915275 2.094484 2.679325 6.044985 4.478604 5.071290 4.074530 6.104646 5.030561 4.762838 6.781903 6.315903 8.261465 2.678790 9.165177 8.886346 10.511963 10.266674 10.986333 1.090680 4.515685 7.844340 7.117006 8.400760 11.265313 10.863419 0.000000 8.989932 13.095505 7.435404 2.089014 2.718712 5.068631 3.276376 4.164480 4.029953 6.386276 4.600759 5.113070 6.765123 5.985232 8.717732 2.657927 9.470810 9.448554 10.802303 10.781585 11.377976 1.090970 5.180419 7.832461 6.602706 9.080028 11.467806 11.438856 1.790499 0.000000 9.549934 13.051521 7.510646 2.028890 3.743161 5.255595 4.070197 4.566692 4.368529 6.511712 4.882607 5.335825 6.868558 6.145604 8.753166 3.232802 9.712853 9.237775 10.991631 10.569703 11.357218 1.087473 5.408376 7.888771 6.744591 8.685559 11.779424 11.080530 1.791717 1.791988 0.000000 C14H9Cl2NO5 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 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0786,-1.0691,2.2222;-6.4339,.794,-.4312;-.8905,-1.2457,-.5214;4.6481,-.5833,-1.1272;4.1758,-1.9686,.5895;3.5845,3.0786,.2667;4.604,1.3016,.9708;3.6284,1.8687,.4804;2.5757,-.3148,-.0668;.1779,-.4248,-.2885;2.4553,1.0654,.1589;1.426,-1.0552,-.2856;.0643,.9495,-.0748;1.2133,1.6928,.1501;-2.1738,-.7224,-.4847;3.8888,-1.0407,-.1339;-2.865,-.6188,.7239;-2.7939,-.3634,-1.6745;-4.1761,-.154,.7478;-4.1042,.1032,-1.6697;-4.7757,.2025,-.4552;5.9699,-1.1692,-1.2541;1.4834,-2.1206,-.4706;-.9029,1.4341,-.0707;1.1473,2.7548,.3448;-2.2389,-.454,-2.6002;-4.7119,-.075,1.6841;-4.5908,.383,-2.5948;5.8894,-2.2386,-1.4524;6.5384,-.9954,-.3392;6.4296,-.6559,-2.0954; 0.5740855 0.0965764 0.0936581 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= 554 RedAO= T EigKep= 1.07D-06 NBF= 554 NBsUse= 552 1.00D-06 EigRej= 9.27D-07 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1890.44319824534 -1890.44319825 1 1.884578488308e+03 -8.373264827944e+03 2.638143121550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194800 LenY= 3773862448 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.248620 0.344409 0.001912 -0.020615 -0.293266 -0.031411 -0.068130 -0.140302 1.217826 -0.524671 -1.291262 0.098267 -0.187805 -0.039132 -1.333426 0.230021 1.164487 -0.217450 -0.960600 -0.550197 0.849392 -0.218226 0.184214 0.212561 0.193062 0.182197 0.208725 0.193359 0.183508 0.183930 0.180002 -0.00000 -5.1337 -0.6516 -4.8310 7.0794 -152.6802 -152.3655 -134.1191 -13.0335 -13.2497 5.2120 -6.2919 -5.9772 12.2691 -13.0335 -13.2497 5.2120 88.3204 -16.8337 -13.6401 -35.8247 -73.4211 -94.7149 -12.2563 0.4636 -9.8458 17.4116 -11679.2699 -1490.0132 -942.3973 -368.3286 -581.1640 -112.7384 23.8318 21.9810 0.5995 -2477.3750 -2012.1131 -402.2770 73.2082 -73.1716 -14.5034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-17T00:00:00.000 0 Wavefunction bifenox CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1890.4431982 RMSD=5.274e-09 Dipole=-2.2686868,-0.2905064,-1.5894495 Quadrupole=-11.4551007,6.2490245,5.2060762,-8.8611972,-2.7454407,9.1448148 PG=C01 [X(C14H9Cl2N1O5)] 0 -1.9566909628 0.3199947381 2.5255187784 0 -6.0357777881 2.3470595341 -0.4295670175 0 -1.2542796752 -1.0975209871 -0.0175083993 0 4.1284914521 -2.2875992942 -1.0624646235 0 3.5725347303 -2.8209932895 1.0577948728 0 4.2291093338 1.771163872 -1.04204576 0 4.85874948 0.120600007 0.211841557 0 3.9974932036 0.7439146101 -0.4074999051 0 2.3628773444 -1.0992901458 -0.0817000249 0 0.0080948213 -0.5875635136 -0.1439162053 0 2.6267179669 0.2499983315 -0.3653307674 0 1.0449337407 -1.508973396 0.0323045123 0 0.2751845507 0.7503290103 -0.4369552934 0 1.5940629771 1.1649752428 -0.5463225186 0 -2.3461029445 -0.2489674285 -0.1165794727 0 3.4279967265 -2.1484866817 0.0610518308 0 -2.8096901237 0.4465829719 1.0016555255 0 -3.0189119385 -0.1483476266 -1.3274921662 0 -3.9446115477 1.2463664603 0.9129228792 0 -4.1553621737 0.6463278512 -1.4346934117 0 -4.6003875168 1.3343726072 -0.3102980205 0 5.2286460779 -3.2336244369 -1.0263336978 0 0.8057382543 -2.5439405706 0.2427740515 0 -0.5283387822 1.463012493 -0.5661831697 0 1.8255868348 2.2025467122 -0.746132253 0 -2.6421450486 -0.6985736856 -2.1810814687 0 -4.3044869337 1.7840972228 1.779637173 0 -4.6825962194 0.7263609044 -2.3762867059 0 4.8545140677 -4.2373126912 -0.8208612021 0 5.9467880902 -2.9333062348 -0.2619406408 0 5.6779329731 -3.1861084444 -2.0155161874 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H9Cl2NO5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9567,.32,2.5255;-6.0358,2.3471,-.4296;-1.2543,-1.0975,-.0175;4.1285,-2.2876,-1.0625;3.5725,-2.821,1.0578;4.2291,1.7712,-1.042;4.8587,.1206,.2118;3.9975,.7439,-.4075;2.3629,-1.0993,-.0817;.0081,-.5876,-.1439;2.6267,.25,-.3653;1.0449,-1.509,.0323;.2752,.7503,-.437;1.5941,1.165,-.5463;-2.3461,-.249,-.1166;3.428,-2.1485,.0611;-2.8097,.4466,1.0017;-3.0189,-.1483,-1.3275;-3.9446,1.2464,.9129;-4.1554,.6463,-1.4347;-4.6004,1.3344,-.3103;5.2286,-3.2336,-1.0263;.8057,-2.5439,.2428;-.5283,1.463,-.5662;1.8256,2.2025,-.7461;-2.6421,-.6986,-2.1811;-4.3045,1.7841,1.7796;-4.6826,.7264,-2.3763;4.8545,-4.2373,-.8209;5.9468,-2.9333,-.2619;5.6779,-3.1861,-2.0155; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bifenox CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 576 A 554 A 554 898 576 87 87 1960.1289372879 31 31 31 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 -0.0341607612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.429592 0.000000 2.994949 5.907423 0.000000 7.530114 11.188967 5.610922 0.000000 6.526282 11.010935 5.236867 2.255903 0.000000 7.286805 10.299257 6.272686 4.060061 5.091987 0.000000 7.200215 11.138189 6.237431 2.820737 3.320084 2.166343 0.000000 6.650911 10.160565 5.578897 3.104225 3.877660 1.229445 1.230393 0.000000 5.241243 9.084919 3.617727 2.343367 2.392902 3.555924 2.793506 2.485059 0.000000 3.436558 6.724731 1.367342 4.550991 4.374649 4.918048 4.914968 4.213978 2.410547 0.000000 5.419368 8.912947 4.122976 3.029970 3.514377 2.310746 2.309077 1.457654 1.403794 2.758210 0.000000 4.309407 8.075815 2.336270 3.363496 3.026845 4.696009 4.151257 3.739858 1.384851 1.398243 2.398778 0.000000 3.733994 6.509827 2.435107 4.946539 5.085385 4.128167 4.671891 3.722431 2.811718 1.395409 2.405238 2.432523 0.000000 4.770540 7.721750 3.675811 4.313931 4.730274 2.748941 3.510514 2.443980 2.435949 2.397628 1.391516 2.790404 1.386843 0.000000 2.730576 4.522280 1.386339 6.853546 6.559325 6.940521 7.221796 6.427415 4.785265 2.378580 5.003978 3.620623 2.823541 4.208185 0.000000 6.415751 10.488740 4.799418 1.331291 1.211055 4.149972 2.686735 2.984938 1.501889 3.764867 2.564484 2.467548 4.311771 3.835524 6.081114 0.000000 1.750940 4.008472 2.417075 7.737875 7.170286 7.448216 7.715895 6.957864 5.506254 3.212741 5.609085 4.429669 3.417355 4.722856 1.396121 6.821133 0.000000 4.024096 4.016815 2.393933 7.465388 7.501986 7.503320 8.031154 7.132493 5.605350 3.279715 5.740868 4.496131 3.528703 4.859484 1.388923 6.891389 2.413016 0.000000 2.722216 2.717863 3.687465 9.031393 8.548210 8.420631 8.902698 8.066784 6.802632 4.483759 6.768239 5.767404 4.458128 5.728258 2.418911 8.161254 1.391249 2.796714 0.000000 4.541358 2.727404 3.669564 8.795949 8.829224 8.468695 9.178326 8.217889 6.882239 4.530228 6.877298 5.817257 4.542691 5.840727 2.410891 8.219220 2.790435 1.390870 2.432234 0.000000 4.007487 1.760712 4.146839 9.480388 9.270135 8.870527 9.550976 8.618680 7.379839 4.995961 7.308211 6.330217 4.912062 6.201260 2.761574 8.759176 2.390814 2.394621 1.390704 1.391301 0.000000 8.767721 12.585206 6.899927 1.451416 2.693801 5.103648 3.594541 4.209455 3.695991 5.918991 4.398020 4.647428 6.384045 5.726105 8.192231 2.366911 9.070365 8.810893 10.391328 10.162696 10.862284 0.000000 4.587381 8.436840 2.530524 3.579113 2.897616 5.656002 4.850529 4.628191 2.148716 2.147830 3.389964 1.082898 3.405251 3.873007 3.915372 2.658128 4.752942 4.778342 6.114029 6.132229 6.676331 4.652785 0.000000 3.592395 5.579614 2.717419 5.999954 6.148754 4.791108 5.606078 4.585350 3.893488 2.161234 3.386167 3.415564 1.081789 2.143317 2.537181 5.393416 2.948866 3.062520 3.729023 3.817929 4.082108 7.443992 4.299982 0.000000 5.343531 7.869063 4.572408 5.056169 5.616221 2.459792 3.801617 2.638078 3.410613 3.383882 2.144590 3.871791 2.146689 1.081703 4.879473 4.706459 5.255850 5.416073 6.079633 6.218335 6.498986 6.419601 4.954510 2.473916 0.000000 4.864094 4.884714 2.601226 7.043992 7.322379 7.389935 7.915841 7.022191 5.442263 3.344568 5.653110 4.376114 3.694876 4.908229 2.133531 6.631443 3.386631 1.083197 3.879700 2.157703 3.386357 8.349208 4.600908 3.427613 5.516902 0.000000 2.865673 2.862670 4.564780 9.786285 9.152889 8.988010 9.444051 8.648030 7.498816 5.284240 7.415925 6.520260 5.191854 6.370737 3.400626 8.843645 2.151422 3.878311 1.081600 3.413016 2.158156 11.132458 6.870827 4.457046 6.643223 4.961283 0.000000 5.623468 2.871843 4.543538 9.404539 9.618931 9.071401 9.904677 8.900583 7.631306 5.358401 7.595850 6.603229 5.323643 6.552679 3.393633 8.943550 3.872537 2.152424 3.410854 1.082118 2.155167 10.758094 6.904793 4.590968 6.869714 2.496394 4.305052 0.000000 8.852108 12.732067 6.915275 2.094484 2.679325 6.044985 4.478604 5.071290 4.074530 6.104646 5.030561 4.762838 6.781903 6.315903 8.261465 2.678790 9.165177 8.886346 10.511963 10.266674 10.986333 1.090680 4.515685 7.844340 7.117006 8.400760 11.265313 10.863419 0.000000 8.989932 13.095505 7.435404 2.089014 2.718712 5.068631 3.276376 4.164480 4.029953 6.386276 4.600759 5.113070 6.765123 5.985232 8.717732 2.657927 9.470810 9.448554 10.802303 10.781585 11.377976 1.090970 5.180419 7.832461 6.602706 9.080028 11.467806 11.438856 1.790499 0.000000 9.549934 13.051521 7.510646 2.028890 3.743161 5.255595 4.070197 4.566692 4.368529 6.511712 4.882607 5.335825 6.868558 6.145604 8.753166 3.232802 9.712853 9.237775 10.991631 10.569703 11.357218 1.087473 5.408376 7.888771 6.744591 8.685559 11.779424 11.080530 1.791717 1.791988 0.000000 C14H9Cl2NO5 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 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0786,-1.0691,2.2222;-6.4339,.794,-.4312;-.8905,-1.2457,-.5214;4.6481,-.5833,-1.1272;4.1758,-1.9686,.5895;3.5845,3.0786,.2667;4.604,1.3016,.9708;3.6284,1.8687,.4804;2.5757,-.3148,-.0668;.1779,-.4248,-.2885;2.4553,1.0654,.1589;1.426,-1.0552,-.2856;.0643,.9495,-.0748;1.2133,1.6928,.1501;-2.1738,-.7224,-.4847;3.8888,-1.0407,-.1339;-2.865,-.6188,.7239;-2.7939,-.3634,-1.6745;-4.1761,-.154,.7478;-4.1042,.1032,-1.6697;-4.7757,.2025,-.4552;5.9699,-1.1692,-1.2541;1.4834,-2.1206,-.4706;-.9029,1.4341,-.0707;1.1473,2.7548,.3448;-2.2389,-.454,-2.6002;-4.7119,-.075,1.6841;-4.5908,.383,-2.5948;5.8894,-2.2386,-1.4524;6.5384,-.9954,-.3392;6.4296,-.6559,-2.0954; 0.5740855 0.0965764 0.0936581 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= 554 RedAO= T EigKep= 1.07D-06 NBF= 554 NBsUse= 552 1.00D-06 EigRej= 9.27D-07 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1890.44319824535 -1890.44319825 1 1.884578488308e+03 -8.373264827944e+03 2.638143121550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194800 LenY= 3773862448 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.5877 345.58 0.1857 0.000 82 88 0.25083 83 88 0.10309 86 88 -0.42130 87 88 0.48021 -1890.31135169 2 Singlet-A 3.6659 338.21 0.0383 0.000 82 88 -0.17756 86 88 0.43435 87 88 0.51330 3 Singlet-A 3.9926 310.54 0.0363 0.000 84 88 0.66906 85 88 -0.13398 4 Singlet-A 4.0869 303.37 0.0084 0.000 84 88 0.10684 85 88 0.68435 5 Singlet-A 4.0974 302.59 0.1432 0.000 81 88 0.17735 82 88 0.49834 83 88 0.24240 84 88 -0.14797 85 88 -0.11181 86 88 0.33155 6 Singlet-A 4.4904 276.11 0.0017 0.000 76 88 -0.22689 77 88 0.57337 82 88 0.15737 83 88 -0.23259 7 Singlet-A 4.7132 263.06 0.0031 0.000 77 88 0.26612 82 88 -0.24181 83 88 0.57290 86 89 0.14660 8 Singlet-A 4.9176 252.12 0.0225 0.000 85 91 -0.28275 87 89 0.55936 87 90 -0.29620 9 Singlet-A 5.0131 247.32 0.0052 0.000 76 88 -0.16720 81 88 0.58998 82 88 -0.15963 83 88 -0.12430 86 89 0.25665 10 Singlet-A 5.0776 244.18 0.0439 0.000 76 88 0.11741 81 88 -0.24246 82 88 0.13191 84 92 0.13973 86 89 0.54470 87 89 -0.15712 87 90 -0.15855 PT24803.400S 2023-03-17T20:10:00.000 -101.57294 -101.56743 -19.19740 -19.18642 -19.17730 -19.17640 -19.13424 -14.57136 -10.32980 -10.27739 -10.26626 -10.26241 -10.25779 -10.25299 -10.23284 -10.22353 -10.21538 -10.21014 -10.20729 -10.20462 -10.20443 -10.20382 -9.48755 -9.48197 -7.25229 -7.24657 -7.24236 -7.24186 -7.23683 -7.23644 -1.25308 -1.12994 -1.11883 -1.07763 -1.04322 -0.92506 -0.91065 -0.88887 -0.84877 -0.82659 -0.80610 -0.77417 -0.76294 -0.74275 -0.71163 -0.66598 -0.64878 -0.63887 -0.62129 -0.59624 -0.57740 -0.56897 -0.56009 -0.54552 -0.52694 -0.52022 -0.51831 -0.50999 -0.50012 -0.48994 -0.47562 -0.46788 -0.45727 -0.45429 -0.44151 -0.43839 -0.43536 -0.41899 -0.41205 -0.40811 -0.39752 -0.38957 -0.37619 -0.37132 -0.36893 -0.34125 -0.33987 -0.33766 -0.33584 -0.32947 -0.32425 -0.32084 -0.31311 -0.28749 -0.27810 -0.26817 -0.26237 -0.11204 -0.05616 -0.04321 -0.04039 -0.02521 -0.01594 0.00071 0.00208 0.00947 0.01413 0.02299 0.02435 0.03063 0.03481 0.04064 0.04302 0.04600 0.05509 0.05770 0.05862 0.06040 0.06575 0.07447 0.07781 0.08376 0.08616 0.09102 0.09420 0.09760 0.10058 0.10323 0.10689 0.10893 0.11432 0.11511 0.12074 0.12225 0.12590 0.12802 0.13090 0.13534 0.13757 0.14513 0.14819 0.15133 0.15367 0.15907 0.16202 0.16392 0.16727 0.17064 0.17140 0.17572 0.17955 0.18373 0.18773 0.19102 0.19207 0.19627 0.19758 0.19936 0.20328 0.20652 0.20822 0.21106 0.21504 0.21664 0.22110 0.22137 0.22574 0.22852 0.23127 0.23759 0.24261 0.24563 0.24665 0.24925 0.25347 0.25789 0.25938 0.26349 0.26799 0.27107 0.27596 0.27708 0.28100 0.28426 0.28646 0.28921 0.29168 0.29591 0.29968 0.30324 0.30847 0.31099 0.31453 0.31824 0.32272 0.32927 0.33209 0.33704 0.34412 0.34713 0.34832 0.35558 0.35869 0.35999 0.36591 0.37457 0.38171 0.38840 0.39223 0.39737 0.40920 0.41359 0.42900 0.43106 0.43284 0.43885 0.44544 0.45586 0.45846 0.46592 0.47162 0.48008 0.48342 0.48855 0.49565 0.49630 0.50558 0.51327 0.52291 0.52913 0.53449 0.54312 0.55488 0.55736 0.56650 0.56764 0.57441 0.58178 0.59286 0.59711 0.60047 0.61119 0.61721 0.62231 0.63264 0.64270 0.64438 0.65177 0.65697 0.65919 0.66349 0.66625 0.67185 0.68024 0.68388 0.69101 0.69644 0.70070 0.70665 0.70937 0.71587 0.72143 0.72498 0.73103 0.73950 0.76788 0.77698 0.78363 0.79938 0.81251 0.82624 0.82798 0.83252 0.83916 0.83985 0.85260 0.85437 0.85805 0.86366 0.87019 0.87265 0.88115 0.89304 0.89551 0.89879 0.91279 0.91673 0.92419 0.92824 0.93841 0.94569 0.94910 0.95753 0.96557 0.97335 0.98135 0.98266 0.99879 1.00768 1.01281 1.01799 1.03591 1.03981 1.05431 1.06205 1.06666 1.08124 1.08507 1.09287 1.09619 1.10290 1.11269 1.13680 1.13793 1.14942 1.17976 1.18542 1.18678 1.19749 1.20041 1.20347 1.21432 1.23547 1.23637 1.24516 1.25507 1.25756 1.26858 1.27783 1.29704 1.30273 1.31022 1.32365 1.33451 1.35124 1.37083 1.37444 1.38249 1.41060 1.43549 1.44805 1.45564 1.47573 1.48092 1.49314 1.49837 1.52121 1.52964 1.54106 1.55389 1.56044 1.56193 1.56863 1.58079 1.59678 1.60355 1.60819 1.61418 1.63294 1.63356 1.67370 1.67593 1.68385 1.69362 1.69571 1.70407 1.71873 1.72481 1.73470 1.74294 1.76254 1.77157 1.79281 1.80412 1.81869 1.83012 1.84893 1.85755 1.87033 1.88612 1.89572 1.90636 1.91777 1.92993 1.93326 1.94360 1.94830 1.95941 1.96160 1.99189 2.00209 2.00495 2.01880 2.02343 2.04794 2.05550 2.06309 2.07641 2.09605 2.11311 2.12362 2.15014 2.15359 2.15670 2.19290 2.20571 2.22239 2.23585 2.25253 2.27218 2.28844 2.30151 2.31106 2.32841 2.33783 2.36174 2.40311 2.41714 2.42880 2.43507 2.46322 2.48179 2.50024 2.51160 2.51332 2.53396 2.54895 2.55677 2.57303 2.59128 2.60460 2.62953 2.65835 2.66384 2.67615 2.68093 2.69074 2.70268 2.71593 2.72248 2.73783 2.75131 2.75455 2.76455 2.78149 2.78752 2.78870 2.80071 2.81326 2.82245 2.83070 2.83431 2.83641 2.84537 2.86013 2.86741 2.87005 2.88237 2.88514 2.91913 2.93106 2.95708 3.00201 3.01884 3.03212 3.06227 3.06863 3.07342 3.09012 3.10041 3.12584 3.13461 3.15565 3.17692 3.20461 3.21730 3.24196 3.24639 3.27563 3.30112 3.32081 3.33111 3.34022 3.34779 3.35603 3.39503 3.44190 3.46248 3.52122 3.53686 3.55330 3.57427 3.60171 3.63038 3.63861 3.63970 3.71836 3.75382 3.78707 3.79125 3.82572 3.84545 3.85616 3.88149 4.02784 4.05799 4.07219 4.11236 4.11526 4.14227 4.16954 4.21554 4.28540 4.51623 4.72540 4.81381 4.83955 4.98239 5.02119 5.06135 5.09223 5.11521 5.13020 5.19870 5.20716 5.36623 5.42340 5.59775 5.70936 5.84737 5.89097 6.23028 9.76682 9.80779 23.48499 23.58049 23.82480 23.86336 23.90165 23.91340 23.92070 23.93282 24.01331 24.01576 24.05529 24.08667 24.14583 24.15892 25.82459 25.90325 26.10285 26.28575 26.58850 26.72846 35.39329 49.87436 49.88915 49.96263 49.97575 49.99154 215.75764 215.80732 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 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.248620 0.344409 0.001912 -0.020615 -0.293266 -0.031411 -0.068130 -0.140302 1.217826 -0.524671 -1.291262 0.098267 -0.187805 -0.039132 -1.333426 0.230021 1.164487 -0.217450 -0.960600 -0.550197 0.849392 -0.218226 0.184214 0.212561 0.193062 0.182197 0.208725 0.193359 0.183508 0.183930 0.180002 -0.00000 -5.1337 -0.6516 -4.8310 7.0794 -152.6802 -152.3655 -134.1191 -13.0335 -13.2497 5.2120 -6.2919 -5.9772 12.2691 -13.0335 -13.2497 5.2120 88.3204 -16.8337 -13.6401 -35.8247 -73.4211 -94.7149 -12.2563 0.4636 -9.8458 17.4116 -11679.2699 -1490.0132 -942.3973 -368.3286 -581.1640 -112.7384 23.8318 21.9810 0.5995 -2477.3750 -2012.1131 -402.2770 73.2082 -73.1716 -14.5034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-17T00:00:00.000 0 Electronic spectrum bifenox CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1890.4431982 RMSD=5.970e-09 PG=C01 [X(C14H9Cl2N1O5)] 0 -1.9566909628 0.3199947381 2.5255187784 0 -6.0357777881 2.3470595341 -0.4295670175 0 -1.2542796752 -1.0975209871 -0.0175083993 0 4.1284914521 -2.2875992942 -1.0624646235 0 3.5725347303 -2.8209932895 1.0577948728 0 4.2291093338 1.771163872 -1.04204576 0 4.85874948 0.120600007 0.211841557 0 3.9974932036 0.7439146101 -0.4074999051 0 2.3628773444 -1.0992901458 -0.0817000249 0 0.0080948213 -0.5875635136 -0.1439162053 0 2.6267179669 0.2499983315 -0.3653307674 0 1.0449337407 -1.508973396 0.0323045123 0 0.2751845507 0.7503290103 -0.4369552934 0 1.5940629771 1.1649752428 -0.5463225186 0 -2.3461029445 -0.2489674285 -0.1165794727 0 3.4279967265 -2.1484866817 0.0610518308 0 -2.8096901237 0.4465829719 1.0016555255 0 -3.0189119385 -0.1483476266 -1.3274921662 0 -3.9446115477 1.2463664603 0.9129228792 0 -4.1553621737 0.6463278512 -1.4346934117 0 -4.6003875168 1.3343726072 -0.3102980205 0 5.2286460779 -3.2336244369 -1.0263336978 0 0.8057382543 -2.5439405706 0.2427740515 0 -0.5283387822 1.463012493 -0.5661831697 0 1.8255868348 2.2025467122 -0.746132253 0 -2.6421450486 -0.6985736856 -2.1810814687 0 -4.3044869337 1.7840972228 1.779637173 0 -4.6825962194 0.7263609044 -2.3762867059 0 4.8545140677 -4.2373126912 -0.8208612021 0 5.9467880902 -2.9333062348 -0.2619406408 0 5.6779329731 -3.1861084444 -2.0155161874 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H9Cl2NO5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9567,.32,2.5255;-6.0358,2.3471,-.4296;-1.2543,-1.0975,-.0175;4.1285,-2.2876,-1.0625;3.5725,-2.821,1.0578;4.2291,1.7712,-1.042;4.8587,.1206,.2118;3.9975,.7439,-.4075;2.3629,-1.0993,-.0817;.0081,-.5876,-.1439;2.6267,.25,-.3653;1.0449,-1.509,.0323;.2752,.7503,-.437;1.5941,1.165,-.5463;-2.3461,-.249,-.1166;3.428,-2.1485,.0611;-2.8097,.4466,1.0017;-3.0189,-.1483,-1.3275;-3.9446,1.2464,.9129;-4.1554,.6463,-1.4347;-4.6004,1.3344,-.3103;5.2286,-3.2336,-1.0263;.8057,-2.5439,.2428;-.5283,1.463,-.5662;1.8256,2.2025,-.7461;-2.6421,-.6986,-2.1811;-4.3045,1.7841,1.7796;-4.6826,.7264,-2.3763;4.8545,-4.2373,-.8209;5.9468,-2.9333,-.2619;5.6779,-3.1861,-2.0155; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bifenox CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1087 A 955 A 955 1409 1087 87 87 1960.1289372879 31 31 31 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 -0.0341607612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.429592 0.000000 2.994949 5.907423 0.000000 7.530114 11.188967 5.610922 0.000000 6.526282 11.010935 5.236867 2.255903 0.000000 7.286805 10.299257 6.272686 4.060061 5.091987 0.000000 7.200215 11.138189 6.237431 2.820737 3.320084 2.166343 0.000000 6.650911 10.160565 5.578897 3.104225 3.877660 1.229445 1.230393 0.000000 5.241243 9.084919 3.617727 2.343367 2.392902 3.555924 2.793506 2.485059 0.000000 3.436558 6.724731 1.367342 4.550991 4.374649 4.918048 4.914968 4.213978 2.410547 0.000000 5.419368 8.912947 4.122976 3.029970 3.514377 2.310746 2.309077 1.457654 1.403794 2.758210 0.000000 4.309407 8.075815 2.336270 3.363496 3.026845 4.696009 4.151257 3.739858 1.384851 1.398243 2.398778 0.000000 3.733994 6.509827 2.435107 4.946539 5.085385 4.128167 4.671891 3.722431 2.811718 1.395409 2.405238 2.432523 0.000000 4.770540 7.721750 3.675811 4.313931 4.730274 2.748941 3.510514 2.443980 2.435949 2.397628 1.391516 2.790404 1.386843 0.000000 2.730576 4.522280 1.386339 6.853546 6.559325 6.940521 7.221796 6.427415 4.785265 2.378580 5.003978 3.620623 2.823541 4.208185 0.000000 6.415751 10.488740 4.799418 1.331291 1.211055 4.149972 2.686735 2.984938 1.501889 3.764867 2.564484 2.467548 4.311771 3.835524 6.081114 0.000000 1.750940 4.008472 2.417075 7.737875 7.170286 7.448216 7.715895 6.957864 5.506254 3.212741 5.609085 4.429669 3.417355 4.722856 1.396121 6.821133 0.000000 4.024096 4.016815 2.393933 7.465388 7.501986 7.503320 8.031154 7.132493 5.605350 3.279715 5.740868 4.496131 3.528703 4.859484 1.388923 6.891389 2.413016 0.000000 2.722216 2.717863 3.687465 9.031393 8.548210 8.420631 8.902698 8.066784 6.802632 4.483759 6.768239 5.767404 4.458128 5.728258 2.418911 8.161254 1.391249 2.796714 0.000000 4.541358 2.727404 3.669564 8.795949 8.829224 8.468695 9.178326 8.217889 6.882239 4.530228 6.877298 5.817257 4.542691 5.840727 2.410891 8.219220 2.790435 1.390870 2.432234 0.000000 4.007487 1.760712 4.146839 9.480388 9.270135 8.870527 9.550976 8.618680 7.379839 4.995961 7.308211 6.330217 4.912062 6.201260 2.761574 8.759176 2.390814 2.394621 1.390704 1.391301 0.000000 8.767721 12.585206 6.899927 1.451416 2.693801 5.103648 3.594541 4.209455 3.695991 5.918991 4.398020 4.647428 6.384045 5.726105 8.192231 2.366911 9.070365 8.810893 10.391328 10.162696 10.862284 0.000000 4.587381 8.436840 2.530524 3.579113 2.897616 5.656002 4.850529 4.628191 2.148716 2.147830 3.389964 1.082898 3.405251 3.873007 3.915372 2.658128 4.752942 4.778342 6.114029 6.132229 6.676331 4.652785 0.000000 3.592395 5.579614 2.717419 5.999954 6.148754 4.791108 5.606078 4.585350 3.893488 2.161234 3.386167 3.415564 1.081789 2.143317 2.537181 5.393416 2.948866 3.062520 3.729023 3.817929 4.082108 7.443992 4.299982 0.000000 5.343531 7.869063 4.572408 5.056169 5.616221 2.459792 3.801617 2.638078 3.410613 3.383882 2.144590 3.871791 2.146689 1.081703 4.879473 4.706459 5.255850 5.416073 6.079633 6.218335 6.498986 6.419601 4.954510 2.473916 0.000000 4.864094 4.884714 2.601226 7.043992 7.322379 7.389935 7.915841 7.022191 5.442263 3.344568 5.653110 4.376114 3.694876 4.908229 2.133531 6.631443 3.386631 1.083197 3.879700 2.157703 3.386357 8.349208 4.600908 3.427613 5.516902 0.000000 2.865673 2.862670 4.564780 9.786285 9.152889 8.988010 9.444051 8.648030 7.498816 5.284240 7.415925 6.520260 5.191854 6.370737 3.400626 8.843645 2.151422 3.878311 1.081600 3.413016 2.158156 11.132458 6.870827 4.457046 6.643223 4.961283 0.000000 5.623468 2.871843 4.543538 9.404539 9.618931 9.071401 9.904677 8.900583 7.631306 5.358401 7.595850 6.603229 5.323643 6.552679 3.393633 8.943550 3.872537 2.152424 3.410854 1.082118 2.155167 10.758094 6.904793 4.590968 6.869714 2.496394 4.305052 0.000000 8.852108 12.732067 6.915275 2.094484 2.679325 6.044985 4.478604 5.071290 4.074530 6.104646 5.030561 4.762838 6.781903 6.315903 8.261465 2.678790 9.165177 8.886346 10.511963 10.266674 10.986333 1.090680 4.515685 7.844340 7.117006 8.400760 11.265313 10.863419 0.000000 8.989932 13.095505 7.435404 2.089014 2.718712 5.068631 3.276376 4.164480 4.029953 6.386276 4.600759 5.113070 6.765123 5.985232 8.717732 2.657927 9.470810 9.448554 10.802303 10.781585 11.377976 1.090970 5.180419 7.832461 6.602706 9.080028 11.467806 11.438856 1.790499 0.000000 9.549934 13.051521 7.510646 2.028890 3.743161 5.255595 4.070197 4.566692 4.368529 6.511712 4.882607 5.335825 6.868558 6.145604 8.753166 3.232802 9.712853 9.237775 10.991631 10.569703 11.357218 1.087473 5.408376 7.888771 6.744591 8.685559 11.779424 11.080530 1.791717 1.791988 0.000000 C14H9Cl2NO5 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 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0786,-1.0691,2.2222;-6.4339,.794,-.4312;-.8905,-1.2457,-.5214;4.6481,-.5833,-1.1272;4.1758,-1.9686,.5895;3.5845,3.0786,.2667;4.604,1.3016,.9708;3.6284,1.8687,.4804;2.5757,-.3148,-.0668;.1779,-.4248,-.2885;2.4553,1.0654,.1589;1.426,-1.0552,-.2856;.0643,.9495,-.0748;1.2133,1.6928,.1501;-2.1738,-.7224,-.4847;3.8888,-1.0407,-.1339;-2.865,-.6188,.7239;-2.7939,-.3634,-1.6745;-4.1761,-.154,.7478;-4.1042,.1032,-1.6697;-4.7757,.2025,-.4552;5.9699,-1.1692,-1.2541;1.4834,-2.1206,-.4706;-.9029,1.4341,-.0707;1.1473,2.7548,.3448;-2.2389,-.454,-2.6002;-4.7119,-.075,1.6841;-4.5908,.383,-2.5948;5.8894,-2.2386,-1.4524;6.5384,-.9954,-.3392;6.4296,-.6559,-2.0954; 0.5740855 0.0965764 0.0936581 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= 955 RedAO= T EigKep= 1.04D-06 NBF= 955 NBsUse= 950 1.00D-06 EigRej= 7.98D-07 NBFU= 950 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= 1043 1043 1043 1043 1043 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1890.44604465230 -1890.52245066938 -0.076406017082 -1890.52223866290 0.000212006483 -1890.52302087132 -0.000782208418 -1890.52306766216 -0.000046790847 -1890.52307189571 -0.000004233548 -1890.52307320150 -0.000001305792 -1890.52307328296 -0.000000081456 -1890.52307331255 -0.000000029586 -1890.52307331424 -0.000000001699 -1890.52307331441 -0.000000000162 -1890.52307331447 -0.000000000063 -1890.52307331442 0.000000000053 -1890.52307331 13 1.884186993797e+03 -8.373454644396e+03 2.638644557444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772483496 LenY= 3771300840 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. PT28806.600S 2023-03-17T20:40:10.000 -101.57053 -101.56522 -19.19627 -19.18543 -19.17565 -19.17478 -19.13203 -14.56853 -10.32585 -10.27467 -10.26353 -10.25960 -10.25527 -10.25005 -10.23040 -10.22135 -10.21295 -10.20776 -10.20485 -10.20238 -10.20199 -10.20172 -9.48529 -9.47990 -7.24929 -7.24377 -7.24051 -7.23999 -7.23515 -7.23476 -1.24688 -1.12549 -1.11480 -1.07217 -1.03901 -0.92152 -0.90721 -0.88525 -0.84576 -0.82326 -0.80324 -0.77149 -0.76017 -0.74008 -0.70887 -0.66338 -0.64628 -0.63619 -0.61891 -0.59396 -0.57485 -0.56681 -0.55736 -0.54353 -0.52435 -0.51804 -0.51593 -0.50765 -0.49814 -0.48838 -0.47358 -0.46581 -0.45497 -0.45190 -0.44010 -0.43669 -0.43366 -0.41763 -0.40974 -0.40631 -0.39572 -0.38778 -0.37538 -0.37010 -0.36740 -0.34012 -0.33803 -0.33667 -0.33490 -0.32840 -0.32317 -0.31965 -0.31164 -0.28631 -0.27718 -0.26687 -0.26114 -0.10968 -0.05555 -0.04329 -0.04070 -0.02385 -0.01733 -0.00015 0.00365 0.00879 0.01286 0.02181 0.02344 0.02830 0.03341 0.03922 0.04138 0.04436 0.05348 0.05566 0.05696 0.05894 0.06450 0.07334 0.07622 0.08373 0.08546 0.09048 0.09281 0.09557 0.09906 0.10188 0.10459 0.10657 0.11281 0.11369 0.11905 0.12090 0.12380 0.12547 0.12823 0.13181 0.13468 0.14376 0.14543 0.14882 0.15150 0.15572 0.15731 0.16189 0.16485 0.16694 0.16822 0.17008 0.17543 0.17725 0.18327 0.18469 0.18782 0.18909 0.19361 0.19668 0.19807 0.20148 0.20400 0.20465 0.20909 0.21136 0.21507 0.21617 0.21898 0.22255 0.22445 0.23134 0.23304 0.23881 0.24090 0.24465 0.24749 0.24962 0.25115 0.25186 0.25700 0.26279 0.26619 0.26835 0.26963 0.27157 0.27971 0.28091 0.28559 0.28875 0.29107 0.29341 0.29709 0.29831 0.29883 0.30115 0.30379 0.31207 0.31548 0.31762 0.32108 0.32451 0.32760 0.32995 0.33530 0.33667 0.34407 0.34825 0.35064 0.35306 0.35521 0.35962 0.36815 0.37029 0.37393 0.37726 0.38365 0.38881 0.39507 0.39660 0.39958 0.40064 0.40623 0.40791 0.41108 0.41782 0.42062 0.42619 0.42833 0.43108 0.43321 0.43888 0.44464 0.45044 0.45056 0.45876 0.45986 0.46265 0.46798 0.47383 0.47926 0.48268 0.48707 0.48851 0.49445 0.49962 0.50559 0.50940 0.51385 0.51834 0.52248 0.52757 0.53534 0.53740 0.54213 0.54850 0.55358 0.55526 0.55955 0.56075 0.56364 0.56739 0.56979 0.57286 0.58202 0.58461 0.58528 0.59498 0.59708 0.60230 0.60635 0.61063 0.61354 0.61744 0.62105 0.62395 0.62934 0.63665 0.64029 0.64372 0.64948 0.65424 0.66071 0.66746 0.67259 0.67912 0.68391 0.69057 0.69558 0.70021 0.70087 0.70204 0.70824 0.71267 0.71721 0.72258 0.73108 0.73799 0.74191 0.74463 0.75282 0.75769 0.76709 0.76749 0.76939 0.77631 0.78739 0.79246 0.80148 0.80460 0.80943 0.81961 0.82735 0.83147 0.83260 0.83984 0.85853 0.86157 0.86728 0.87257 0.88045 0.88245 0.88793 0.89114 0.90054 0.91234 0.91775 0.92121 0.92844 0.94160 0.94370 0.94876 0.95513 0.96583 0.97243 0.97754 0.98269 0.98939 0.99708 0.99824 1.00279 1.01367 1.01965 1.02736 1.03734 1.04267 1.05359 1.05599 1.05978 1.06667 1.07206 1.08148 1.08573 1.08949 1.09567 1.09598 1.10066 1.10394 1.10823 1.11237 1.11579 1.12035 1.12631 1.12853 1.13153 1.13891 1.14376 1.14766 1.14981 1.15424 1.16095 1.16491 1.17050 1.17507 1.18035 1.18624 1.19270 1.19579 1.19783 1.20407 1.20538 1.21105 1.21556 1.22202 1.22449 1.22802 1.23672 1.23800 1.24188 1.24959 1.25475 1.25728 1.26149 1.27153 1.27872 1.28094 1.28331 1.29234 1.29577 1.29904 1.30156 1.30884 1.31331 1.31801 1.32586 1.32747 1.33347 1.33928 1.34279 1.34600 1.35601 1.35972 1.36394 1.37118 1.37435 1.37900 1.38295 1.38900 1.39729 1.40363 1.40756 1.41272 1.41893 1.42802 1.43753 1.43935 1.44526 1.45519 1.46370 1.46952 1.47792 1.48126 1.48483 1.49681 1.49841 1.50702 1.50930 1.52026 1.52690 1.53844 1.53992 1.55033 1.55379 1.56343 1.57144 1.58611 1.59325 1.59712 1.61384 1.61598 1.62631 1.63642 1.64215 1.65242 1.66156 1.66718 1.67258 1.69064 1.69841 1.71142 1.71435 1.72151 1.72709 1.73965 1.75195 1.75873 1.76400 1.76749 1.78561 1.79071 1.80680 1.80873 1.83246 1.84825 1.85446 1.86991 1.87561 1.89633 1.90243 1.90858 1.91749 1.92380 1.93820 1.95395 1.97449 1.98039 1.98534 1.98642 2.00302 2.00998 2.01315 2.02495 2.04042 2.04164 2.05329 2.05466 2.07228 2.07601 2.08648 2.09154 2.09627 2.10227 2.11090 2.11971 2.12829 2.14217 2.14604 2.15510 2.16101 2.17692 2.18176 2.19372 2.19899 2.20074 2.20796 2.21067 2.23112 2.24235 2.25669 2.26393 2.28754 2.29984 2.30730 2.31783 2.32893 2.33812 2.34868 2.35082 2.37579 2.38436 2.39341 2.40242 2.40788 2.42490 2.43452 2.44494 2.44979 2.46011 2.48428 2.49379 2.51229 2.52684 2.53332 2.55074 2.56082 2.57405 2.59319 2.60441 2.61480 2.62489 2.64166 2.64893 2.65197 2.66470 2.67706 2.70300 2.72303 2.72578 2.75302 2.76290 2.77484 2.79227 2.79420 2.79632 2.79838 2.81168 2.81617 2.82794 2.83811 2.84390 2.85489 2.85992 2.86244 2.87031 2.87431 2.89493 2.90539 2.90768 2.91332 2.92318 2.92600 2.93235 2.93694 2.94035 2.94338 2.95216 2.95959 2.97162 2.98142 2.98819 3.00149 3.01427 3.01999 3.03844 3.04736 3.05899 3.06582 3.07609 3.08598 3.09715 3.10812 3.11792 3.13047 3.14034 3.14935 3.16449 3.18812 3.19081 3.19300 3.19888 3.20687 3.22345 3.23350 3.24290 3.25183 3.26161 3.26797 3.28005 3.28442 3.29167 3.29678 3.32344 3.32558 3.33144 3.33655 3.34840 3.35365 3.35926 3.36354 3.37693 3.39004 3.39498 3.39885 3.41602 3.41869 3.42776 3.43050 3.44844 3.45191 3.46105 3.46604 3.48973 3.50220 3.52719 3.53113 3.53698 3.54502 3.54874 3.55783 3.56858 3.57391 3.58220 3.58860 3.59471 3.60443 3.61149 3.62205 3.62524 3.63955 3.65170 3.65357 3.66485 3.67824 3.69323 3.69630 3.70379 3.70992 3.72414 3.72934 3.76226 3.77062 3.77469 3.79618 3.81088 3.81787 3.85277 3.86096 3.86919 3.88475 3.89368 3.90602 3.91124 3.93460 3.93679 3.94932 3.96706 3.99190 3.99478 4.01618 4.04246 4.06989 4.08256 4.09479 4.10748 4.11729 4.15234 4.15378 4.18422 4.19413 4.19805 4.22029 4.22514 4.24551 4.24874 4.25626 4.26546 4.27251 4.28158 4.29923 4.30359 4.30965 4.31045 4.31739 4.32871 4.33874 4.34793 4.36017 4.36515 4.38428 4.40855 4.42445 4.43368 4.45131 4.45663 4.46719 4.48091 4.48424 4.50513 4.51455 4.52466 4.53786 4.54919 4.56315 4.56622 4.58815 4.60740 4.63063 4.64676 4.67101 4.71289 4.72922 4.74079 4.76565 4.78446 4.80466 4.82216 4.86319 4.88120 4.91565 4.94333 4.95723 4.99467 5.00566 5.02253 5.03557 5.06587 5.07570 5.08136 5.09511 5.10407 5.11864 5.13465 5.14695 5.18958 5.19352 5.19487 5.20880 5.22916 5.24038 5.25248 5.25894 5.26704 5.29163 5.31514 5.33776 5.34899 5.36270 5.38685 5.39217 5.42139 5.45553 5.46922 5.47281 5.47614 5.50389 5.53404 5.54127 5.56696 5.57762 5.60742 5.61825 5.62490 5.62987 5.63870 5.65603 5.68118 5.70386 5.74681 5.76763 5.78681 5.79509 5.82373 5.82639 5.84072 5.84660 5.88218 5.89567 5.91888 5.92600 5.97938 6.02196 6.06332 6.09765 6.12410 6.13395 6.23451 6.32605 6.34153 6.34815 6.37415 6.39730 6.44923 6.51050 6.58289 6.64133 6.74460 6.82800 6.91522 6.98352 7.04015 7.08318 7.09156 7.10609 7.11917 7.13772 7.14573 7.15499 7.16292 7.18928 7.21886 7.24745 7.26492 7.27032 7.27497 7.27934 7.29390 7.31841 7.33677 7.34631 7.35630 7.37085 7.37283 7.40490 7.41230 7.41918 7.42428 7.44641 7.46310 7.49370 7.51945 7.54713 7.55140 7.58462 7.59775 7.61281 7.63953 7.65454 7.66529 7.68460 7.68626 7.82277 7.83233 7.84388 7.84777 7.87846 7.91300 7.91750 7.92086 7.93250 7.94630 7.95766 7.96147 8.00030 8.03715 8.07263 8.09938 8.15729 8.18854 8.22678 8.24772 8.26251 8.30536 8.33996 8.39400 8.41201 8.42037 8.48689 8.54394 8.67396 8.75197 9.35042 9.37575 10.01908 10.07628 10.34000 10.39775 10.73176 11.21096 11.23176 14.30026 14.33472 14.36643 14.38018 14.38882 14.42433 14.43698 14.44014 14.45326 14.50044 14.53896 14.58763 14.59696 14.62234 14.66282 14.68033 14.76897 14.85893 14.92753 14.98299 15.03479 15.07485 15.11217 15.20687 15.41237 23.90463 24.15273 24.29616 24.92087 24.92912 24.93371 25.00660 25.10240 25.33743 25.34684 25.38571 25.43216 25.77453 25.78302 26.02018 26.20905 27.03981 27.24678 28.07014 28.40874 36.12843 50.22347 50.29560 50.31729 50.48247 50.50635 216.02637 216.09189 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 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.469720 -0.315469 -0.724077 -0.504670 -0.791849 -0.437254 -0.442852 -0.070490 0.613047 0.634070 0.172302 -0.281582 -0.534750 0.117214 -0.746962 0.819486 1.793469 0.053245 -1.113367 -0.678482 1.413442 -0.065250 0.168293 0.195328 0.180539 0.172610 0.171068 0.170464 0.168454 0.171946 0.161799 -0.00000 -5.0598 -0.6701 -4.8200 7.0202 -152.4420 -151.4617 -133.6682 -12.1062 -13.1441 5.1425 -6.5847 -5.6044 12.1891 -12.1062 -13.1441 5.1425 89.5701 -15.6775 -13.3274 -35.8406 -70.8082 -93.0351 -10.9688 0.3987 -9.7003 16.8608 -11675.4964 -1477.6197 -942.1535 -340.5792 -569.9368 -103.1686 22.9874 20.5716 0.8772 -2467.3683 -2005.3060 -400.7337 71.4726 -71.7475 -13.5689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-17T00:00:00.000 0 Single Point bifenox CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1890.5230733 RMSD=4.289e-09 Dipole=-2.2420414,-0.3039102,-1.5840572 Quadrupole=-11.2887885,6.048338,5.2404505,-8.1878236,-2.9555746,9.0188378 PG=C01 [X(C14H9Cl2N1O5)] 0 -1.9566909628 0.3199947381 2.5255187784 0 -6.0357777881 2.3470595341 -0.4295670175 0 -1.2542796752 -1.0975209871 -0.0175083993 0 4.1284914521 -2.2875992942 -1.0624646235 0 3.5725347303 -2.8209932895 1.0577948728 0 4.2291093338 1.771163872 -1.04204576 0 4.85874948 0.120600007 0.211841557 0 3.9974932036 0.7439146101 -0.4074999051 0 2.3628773444 -1.0992901458 -0.0817000249 0 0.0080948213 -0.5875635136 -0.1439162053 0 2.6267179669 0.2499983315 -0.3653307674 0 1.0449337407 -1.508973396 0.0323045123 0 0.2751845507 0.7503290103 -0.4369552934 0 1.5940629771 1.1649752428 -0.5463225186 0 -2.3461029445 -0.2489674285 -0.1165794727 0 3.4279967265 -2.1484866817 0.0610518308 0 -2.8096901237 0.4465829719 1.0016555255 0 -3.0189119385 -0.1483476266 -1.3274921662 0 -3.9446115477 1.2463664603 0.9129228792 0 -4.1553621737 0.6463278512 -1.4346934117 0 -4.6003875168 1.3343726072 -0.3102980205 0 5.2286460779 -3.2336244369 -1.0263336978 0 0.8057382543 -2.5439405706 0.2427740515 0 -0.5283387822 1.463012493 -0.5661831697 0 1.8255868348 2.2025467122 -0.746132253 0 -2.6421450486 -0.6985736856 -2.1810814687 0 -4.3044869337 1.7840972228 1.779637173 0 -4.6825962194 0.7263609044 -2.3762867059 0 4.8545140677 -4.2373126912 -0.8208612021 0 5.9467880902 -2.9333062348 -0.2619406408 0 5.6779329731 -3.1861084444 -2.0155161874