Gaussian 16 GINC-ESTREMERA APULGAR Optimization propyzamide CONF2 octanol EM64L-G16RevC.01 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 66 66 434 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C12H11Cl2NO)] C1[X(C12H11Cl2NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 245.0404999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5056,-2.2651,.7912;-2.7185,2.9347,-.2859;1.5121,-1.6206,-.8616;2.0671,.4385,-.1081;3.5198,.2988,-.2056;4.1313,1.5725,.3826;3.9726,.1444,-1.6597;1.1894,-.5261,-.4277;-.2543,-.1921,-.1989;3.9667,-.8514,.5965;-.7476,1.1012,-.3308;-1.1086,-1.2384,.1304;-2.4466,-.9705,.3548;-2.0961,1.3314,-.1132;-2.9638,.3103,.2367;4.35,-1.767,1.2726;1.7326,1.2442,.399;3.8122,2.4421,-.1943;3.8347,1.7152,1.4223;5.2178,1.5198,.3436;5.0611,.1067,-1.7055;3.5847,-.7603,-2.1218;3.6387,1.0047,-2.2409;-.1045,1.9208,-.6232;-.7298,-2.247,.223;-4.0132,.5065,.409;4.6856,-2.589,1.865; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4807347/Gau-8925.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4807347/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propyzamide CONF2 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7287 1.7286 1.2207 1.4627 1.3428 1.0091 1.5305 1.5308 1.4717 1.0912 1.0905 1.0884 1.0901 1.0875 1.0906 1.4994 1.3905 1.3903 1.201 1.3852 1.0821 1.3829 1.0814 1.3863 1.3848 1.0814 1.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 124.3794 116.0475 118.4562 106.9573 111.5141 109.8706 109.3177 108.6417 110.435 110.0697 111.5088 110.1657 108.6773 108.1514 108.1791 109.7989 112.4584 109.6423 108.0299 108.1026 108.6983 123.7752 120.5591 115.6591 122.299 117.3977 120.2916 119.0144 121.2854 119.682 119.1556 120.4587 120.3807 119.2513 119.0046 121.744 119.2683 118.9199 121.8116 117.9669 121.0721 120.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 5 10 5 10 10 16 10 16 16 27 16 27 1 1 1 1 -1 -1 -2 -2 181.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6577 181.3985 179.371 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 26 -174.5312 66.0007 -56.7864 -6.8405 -126.3086 110.9044 -1.5157 177.5488 -168.9326 10.132 -61.3015 59.3916 179.5219 59.5729 -179.7339 -59.6036 -179.8488 -59.1557 60.9746 176.401 -63.2831 57.7721 58.3416 178.6575 -60.2873 -61.1355 59.1804 -179.7645 -148.7531 30.0074 32.1499 -149.0896 179.5152 1.0717 0.7897 -177.6538 179.7271 0.5407 -1.4863 179.3273 -179.5853 0.2527 -1.1164 178.7216 -178.9514 1.1761 0.2357 -179.6369 179.9681 -0.246 -0.1591 179.6268 179.272 -0.5142 -0.5666 179.6473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 450 A 434 A 698 450 1222.8886799333 27 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= 434 RedAO= T EigKep= 1.29D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 9.83D-07 NBFU= 432 Berny optimization. local minimum Step number 12 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00313 0.00375 0.00918 0.01104 0.01842 0.02225 0.02265 0.02274 0.02278 0.02285 0.02288 0.02296 0.02332 0.02430 0.03313 0.03632 0.05305 0.05512 0.05598 0.05618 0.05750 0.05823 0.07190 0.07819 0.08200 0.08764 0.15019 0.15785 0.15993 0.15997 0.16008 0.16011 0.16028 0.16042 0.16064 0.16383 0.18435 0.18607 0.19307 0.23304 0.23529 0.23546 0.24973 0.25004 0.25092 0.27135 0.27805 0.29549 0.31459 0.31551 0.32661 0.34681 0.34744 0.34778 0.34898 0.35050 0.35117 0.35535 0.35601 0.35806 0.35855 0.37565 0.37844 0.41052 0.43670 0.44830 0.46516 0.47832 0.48221 0.48735 0.49798 0.55467 0.94281 1.03966 -3.16454732e-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 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 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 3.32818 3.32922 2.32801 2.79963 2.55572 1.90975 2.91040 2.91228 2.78780 2.06625 2.06546 2.06131 2.06397 2.05809 2.06528 2.84843 2.64089 2.63989 2.27301 2.62693 2.04498 2.62194 2.04413 2.63040 2.62721 2.04404 2.01485 2.17950 2.02639 2.06471 1.86305 1.92717 1.92075 1.91797 1.90544 1.92827 1.91493 1.93729 1.91594 1.90482 1.89625 1.89401 1.91302 1.94000 1.90597 1.89994 1.89964 1.90482 2.15527 2.10509 2.02281 2.13338 2.04854 2.10078 2.07364 2.11806 2.09111 2.07630 2.09476 2.11211 2.08127 2.07088 2.13103 2.07845 2.07262 2.13210 2.05232 2.11491 2.11594 3.17384 3.13230 3.15523 3.13261 -3.09938 1.09961 -1.03371 -0.13120 -2.21540 1.93446 0.00432 -3.14140 -2.96037 0.17710 -1.06116 1.04552 3.13938 1.02898 3.13566 -1.05367 -3.13682 -1.03014 1.06372 3.10204 -1.08008 1.02245 1.05140 -3.13071 -1.02818 -1.05225 1.04882 -3.13183 -2.56244 0.54593 0.58315 -2.59166 3.11714 0.00523 0.00974 -3.10217 -3.13019 0.01558 -0.02117 3.12461 -3.12878 0.00591 -0.01640 3.11828 -3.12600 0.01766 0.01137 -3.12816 3.14113 -0.00607 -0.00251 3.13347 3.12520 -0.01077 -0.00950 3.13771 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -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 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00034 0.00032 0.00033 0.00014 0.00012 -0.00019 -0.00021 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00011 0.00010 0.00013 0.00012 -0.00001 -0.00001 -0.00000 -0.00000 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 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00003 0.00003 0.00002 0.00004 -0.00001 -0.00010 -0.00009 -0.00018 0.00005 0.00005 0.00006 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00007 0.00007 0.00005 0.00006 0.00005 0.00004 0.00007 0.00006 0.00005 -0.00020 -0.00016 -0.00012 -0.00008 0.00003 0.00004 -0.00001 -0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -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 0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00006 -0.00003 0.00037 0.00034 0.00037 0.00013 0.00002 -0.00028 -0.00039 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00008 0.00007 0.00006 0.00006 0.00005 0.00004 0.00007 0.00006 0.00004 -0.00009 -0.00006 0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 3.32815 3.32920 2.32800 2.79960 2.55572 1.90974 2.91041 2.91228 2.78779 2.06625 2.06545 2.06131 2.06397 2.05809 2.06528 2.84842 2.64088 2.63989 2.27301 2.62694 2.04498 2.62195 2.04413 2.63039 2.62721 2.04404 2.01485 2.17949 2.02643 2.06472 1.86307 1.92714 1.92076 1.91800 1.90543 1.92825 1.91492 1.93728 1.91593 1.90483 1.89624 1.89404 1.91303 1.93996 1.90597 1.89995 1.89966 1.90483 2.15526 2.10512 2.02279 2.13337 2.04854 2.10080 2.07364 2.11806 2.09111 2.07630 2.09477 2.11211 2.08127 2.07089 2.13102 2.07846 2.07262 2.13209 2.05233 2.11491 2.11592 3.17385 3.13233 3.15524 3.13257 -3.09941 1.09956 -1.03374 -0.13084 -2.21506 1.93483 0.00444 -3.14138 -2.96065 0.17671 -1.06115 1.04553 3.13941 1.02898 3.13567 -1.05365 -3.13682 -1.03014 1.06373 3.10211 -1.08001 1.02251 1.05146 -3.13066 -1.02815 -1.05219 1.04888 -3.13179 -2.56253 0.54587 0.58316 -2.59162 3.11717 0.00526 0.00973 -3.10217 -3.13021 0.01556 -0.02115 3.12462 -3.12879 0.00591 -0.01642 3.11828 -3.12600 0.01765 0.01137 -3.12817 3.14113 -0.00607 -0.00251 3.13348 3.12522 -0.01076 -0.00950 3.13770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000475 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.173059e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7612 1.7617 1.2319 1.4815 1.3524 1.0106 1.5401 1.5411 1.4752 1.0934 1.093 1.0908 1.0922 1.0891 1.0929 1.5073 1.3975 1.397 1.2028 1.3901 1.0822 1.3875 1.0817 1.3919 1.3903 1.0817 1.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 124.8759 116.1034 118.2992 106.745 110.419 110.0508 109.8919 109.1738 110.4815 109.7172 110.9986 109.7755 109.138 108.6469 108.519 109.6078 111.1536 109.2039 108.8588 108.8415 109.1384 123.488 120.6129 115.8987 122.2336 117.3729 120.366 118.811 121.3557 119.8116 118.9634 120.0211 121.015 119.2481 118.6528 122.099 119.0866 118.7522 122.1601 117.5892 121.1757 121.2343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 5 10 5 10 16 10 16 27 16 1 1 1 -1 -1 -2 181.8477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4678 180.7816 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 -177.5813 63.0031 -59.2273 -7.5175 -126.9331 110.8365 0.2473 -179.9891 -169.6168 10.1469 -60.8002 59.9036 179.873 58.9562 179.66 -60.3706 -179.7264 -59.0226 60.9468 177.7335 -61.8839 58.5824 60.2407 -179.3767 -58.9105 -60.2896 60.0929 -179.4408 -146.8171 31.2795 33.412 -148.4914 178.5991 0.2998 0.5581 -177.7411 -179.3467 0.8927 -1.2127 179.0267 -179.2659 0.3384 -0.9397 178.6646 -179.1064 1.0117 0.6517 -179.2302 179.9737 -0.3481 -0.1437 179.5345 179.0609 -0.6171 -0.5446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0279884799 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5056,-2.2651,.7912;-2.7185,2.9347,-.2859;1.5121,-1.6206,-.8616;2.0671,.4385,-.1081;3.5198,.2988,-.2056;4.1313,1.5725,.3826;3.9726,.1444,-1.6597;1.1894,-.5261,-.4277;-.2543,-.1921,-.1989;3.9667,-.8514,.5965;-.7476,1.1012,-.3308;-1.1086,-1.2384,.1304;-2.4466,-.9705,.3548;-2.0961,1.3314,-.1132;-2.9638,.3103,.2368;4.35,-1.767,1.2726;1.7326,1.2442,.399;3.8122,2.4421,-.1943;3.8347,1.7152,1.4223;5.2178,1.5198,.3436;5.0611,.1067,-1.7055;3.5847,-.7603,-2.1218;3.6386,1.0047,-2.2409;-.1045,1.9208,-.6232;-.7298,-2.247,.223;-4.0132,.5065,.409;4.6856,-2.5891,1.865; 0.000000 5.368263 0.000000 5.322102 6.243349 0.000000 6.258944 5.400402 2.261826 0.000000 7.544837 6.772810 2.854010 1.462668 0.000000 8.556724 7.015814 4.313273 2.405720 1.530460 0.000000 8.230268 7.378578 3.131524 2.474849 1.530769 2.497113 0.000000 5.153030 5.221974 1.220744 1.342783 2.482044 3.703439 3.116651 0.000000 3.981103 3.982050 2.366360 2.407265 3.805913 4.762924 4.484835 1.499404 0.000000 7.607368 7.733288 2.956848 2.401771 1.471668 2.438857 2.466202 2.977894 4.345541 0.000000 4.494205 2.692211 3.577143 2.900264 4.344046 4.953279 4.996187 2.531735 1.390473 5.186217 0.000000 2.690128 4.492162 2.828085 3.599178 4.888558 5.951568 5.561945 2.469759 1.390307 5.111288 2.411757 0.000000 1.728655 3.966712 4.192050 4.751112 6.125604 7.052370 6.819626 3.745713 2.391365 6.418891 2.765562 1.382873 0.000000 3.967284 1.728551 4.721563 4.257922 5.710856 6.251791 6.374185 3.787354 2.391799 6.482695 1.385223 2.763691 2.374901 0.000000 2.689614 2.687151 4.996785 5.044329 6.498682 7.207939 7.192872 4.288378 2.789902 7.036314 2.420526 2.418964 1.386296 1.384824 0.000000 7.886100 8.631215 3.553900 3.461527 2.672393 3.463011 3.520590 3.797368 5.083795 1.201032 6.064906 5.601792 6.904334 7.285090 7.673269 0.000000 6.317275 4.810237 3.137650 1.009068 2.110410 2.421173 3.235085 2.027937 2.523504 3.069468 2.589280 3.782514 4.729877 3.863774 4.791016 4.084300 0.000000 8.756689 6.549846 4.716009 2.658334 2.163160 1.091214 2.729848 3.967785 4.845103 3.390543 4.754827 6.153454 7.149748 6.012366 7.116438 4.489693 2.472209 0.000000 8.373905 6.881058 4.662448 2.663880 2.180700 1.090536 3.461931 3.929827 4.794381 2.699369 4.944501 5.901597 6.914243 6.138388 7.042615 3.523331 2.384943 1.772622 0.000000 9.519668 8.085893 5.004676 3.361496 2.162296 1.088434 2.730422 4.583468 5.759192 2.692900 6.017956 6.904766 8.058760 7.330564 8.271134 3.524130 3.496532 1.765064 1.764824 0.000000 9.232977 8.398477 4.036214 3.409633 2.159167 2.715367 1.090097 4.125874 5.532824 2.723002 6.051434 6.576060 7.859398 7.433786 8.259060 3.589627 4.099040 3.049142 3.724813 2.494018 0.000000 7.811727 7.533508 2.573682 2.792014 2.190366 3.465963 1.087474 2.943142 4.331061 2.746520 5.043996 5.227612 6.523357 6.378219 7.042126 3.622302 3.715269 3.744608 4.330273 3.734167 1.762027 0.000000 8.421788 6.925302 3.649222 2.709098 2.157554 2.729099 1.090604 3.410242 4.555979 3.406409 4.785090 5.761142 6.904281 6.125499 7.086104 4.531380 3.264957 2.506918 3.736618 3.072231 1.765371 1.769872 0.000000 5.575882 2.823901 3.900219 2.679275 3.992661 4.367490 4.566502 2.774889 2.160303 5.074156 1.082055 3.399490 3.847242 2.138724 3.392424 6.085769 2.208502 3.974434 4.443368 5.424199 5.580863 4.800506 4.179433 0.000000 2.833493 5.573484 2.568007 3.891550 4.972276 6.184163 5.601410 2.658593 2.150949 4.913615 3.393713 1.081378 2.143432 3.845045 3.395685 5.209191 4.275774 6.541436 6.162102 7.041041 6.541615 5.130585 5.977239 4.298548 0.000000 2.843579 2.838164 6.055375 6.102647 7.560912 8.214001 8.257339 5.369706 3.871315 8.096737 3.400720 3.399855 2.153780 2.151291 1.081418 8.709620 5.792909 8.083737 8.004826 9.286631 9.325956 8.107888 8.112998 4.282908 4.289213 0.000000 8.267647 9.484624 4.294627 4.462705 3.739779 4.452365 4.517084 4.662127 5.865788 2.268386 6.925264 6.197229 7.467796 8.079254 8.340860 1.067395 5.056025 5.505975 4.409853 4.413726 4.489597 4.522268 5.556083 7.033850 5.669126 9.347263 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5987,-2.4561,-.1663;2.9095,2.8676,-.128;-1.4718,-1.4154,1.0717;-1.9314,.4742,-.0833;-3.3904,.383,-.0373;-3.9366,1.5339,-.8854;-3.9163,.5151,1.3943;-1.0977,-.4291,.4573;.3642,-.1718,.2455;-3.8311,-.8893,-.6312;.8873,1.1135,.1576;1.203,-1.2775,.1637;2.5573,-1.0824,-.0369;2.2507,1.2727,-.0287;3.1046,.1876,-.1347;-4.2077,-1.9089,-1.1423;-1.5501,1.163,-.7146;-3.6207,2.4907,-.4663;-3.5868,1.4718,-1.9165;-5.0248,1.5102,-.894;-5.0063,.5073,1.3894;-3.5768,-.2932,2.0377;-3.586,1.4632,1.8201;.2546,1.9857,.2568;.8005,-2.2781,.2426;4.1662,.3277,-.2857;-4.5379,-2.8216,-1.5864; 0.6182719 0.2230960 0.1746777 -101.56722 -101.56574 -19.10470 -14.35071 -10.28990 -10.25376 -10.25265 -10.25250 -10.20941 -10.20389 -10.20120 -10.19741 -10.17837 -10.16873 -10.16779 -10.16140 -9.48248 -9.48099 -7.24695 -7.24546 -7.23734 -7.23690 -7.23586 -7.23539 -1.06297 -0.95263 -0.92702 -0.89328 -0.85021 -0.81871 -0.77367 -0.75032 -0.74660 -0.70189 -0.67300 -0.63099 -0.61706 -0.60239 -0.55659 -0.53700 -0.51521 -0.51078 -0.49861 -0.47245 -0.46470 -0.45411 -0.44643 -0.43845 -0.42392 -0.41742 -0.40241 -0.39297 -0.38929 -0.38623 -0.38031 -0.37972 -0.36224 -0.33614 -0.33413 -0.32650 -0.29985 -0.28778 -0.28111 -0.27798 -0.26735 -0.26109 -0.05942 -0.03833 -0.00204 -0.00030 0.01267 0.01518 0.01951 0.02328 0.02455 0.02951 0.03406 0.03578 0.04309 0.04651 0.05025 0.05719 0.05911 0.06311 0.06813 0.07225 0.07478 0.08271 0.08688 0.08951 0.09863 0.10002 0.10287 0.10715 0.11070 0.11263 0.11558 0.11746 0.12664 0.12815 0.13139 0.13429 0.13986 0.14357 0.14514 0.15382 0.16062 0.16390 0.16742 0.17458 0.17822 0.18105 0.18568 0.18960 0.19064 0.19409 0.19726 0.19994 0.20467 0.20598 0.21366 0.21866 0.21959 0.22296 0.22890 0.23369 0.23624 0.24100 0.24680 0.25207 0.25458 0.26026 0.26387 0.26769 0.27226 0.27541 0.27649 0.28007 0.29072 0.29544 0.30094 0.30147 0.30478 0.31977 0.31997 0.32428 0.32678 0.33253 0.33832 0.34370 0.35232 0.36671 0.36955 0.39252 0.40594 0.42151 0.43113 0.43965 0.44249 0.44448 0.45586 0.45880 0.46140 0.46639 0.47741 0.48441 0.49065 0.50388 0.50870 0.52216 0.52747 0.54092 0.54629 0.54969 0.56319 0.57531 0.58341 0.58755 0.59531 0.60331 0.61090 0.61739 0.62263 0.63045 0.64029 0.64661 0.65153 0.65608 0.66535 0.67231 0.67271 0.68382 0.69516 0.69840 0.70919 0.71450 0.71707 0.72597 0.72898 0.73369 0.73520 0.74504 0.76522 0.77124 0.78685 0.80846 0.82178 0.83384 0.83491 0.83891 0.84931 0.85144 0.85459 0.85879 0.85975 0.86647 0.87781 0.88394 0.89115 0.89397 0.90966 0.92337 0.93303 0.94156 0.95019 0.96104 0.96807 0.96940 0.97591 0.98687 1.00660 1.02032 1.04780 1.06049 1.07830 1.10019 1.10355 1.11554 1.14132 1.14772 1.17626 1.17781 1.18970 1.19744 1.22022 1.22790 1.23578 1.24326 1.24863 1.25746 1.26881 1.28807 1.29619 1.31572 1.32869 1.34795 1.37024 1.38845 1.41469 1.45340 1.45479 1.47386 1.48393 1.49388 1.50924 1.51472 1.52775 1.53232 1.54805 1.55658 1.56411 1.58431 1.59480 1.60954 1.61012 1.62273 1.62964 1.66253 1.66747 1.68503 1.69578 1.69921 1.70727 1.72175 1.72536 1.74324 1.76399 1.78614 1.79028 1.80965 1.82260 1.83930 1.85704 1.89399 1.90762 1.91488 1.91662 1.92571 1.94499 1.95104 1.96376 1.97562 1.98590 1.99500 2.00608 2.02134 2.02783 2.06321 2.09570 2.10376 2.12640 2.16170 2.18656 2.19345 2.20760 2.25568 2.26208 2.26478 2.28946 2.29450 2.30130 2.32963 2.34013 2.40143 2.41179 2.41286 2.45978 2.47038 2.48799 2.50721 2.50814 2.51912 2.53496 2.54216 2.54842 2.55900 2.56836 2.58228 2.61229 2.62168 2.64607 2.65227 2.65338 2.67258 2.68957 2.71787 2.72313 2.73524 2.74513 2.75008 2.75483 2.76439 2.77200 2.78212 2.80151 2.81235 2.82820 2.84761 2.86283 2.88983 2.89622 2.93280 2.94155 2.95889 2.97237 2.99467 3.00893 3.02356 3.06725 3.07290 3.07992 3.15819 3.17317 3.18979 3.21818 3.23396 3.26821 3.28226 3.32386 3.35563 3.37425 3.38240 3.40514 3.50125 3.57398 3.60057 3.63281 3.67279 3.73168 3.80072 3.80834 3.82553 3.83746 3.84384 3.90125 3.93991 3.98517 4.10793 4.11636 4.23107 4.29670 4.32710 4.83547 4.85665 5.02672 5.10772 5.27891 5.79097 9.76937 9.79741 23.49567 23.56260 23.82283 23.87431 23.88937 23.94652 23.98153 24.00827 24.06785 24.07049 24.16276 25.14355 25.82143 25.83110 26.09476 26.18179 26.59250 26.62549 35.62592 50.03861 215.75858 215.79211 1-A. -1.6008 4.6317 -2.3711 5.4440 -102.7426 -109.1936 -111.1572 -8.2038 3.7739 4.4020 4.9552 -1.4958 -3.4594 -8.2038 3.7739 4.4020 -10.7685 -2.3170 -0.5730 -24.8868 20.2219 -9.4644 0.4215 4.2762 -15.3823 -14.1153 -5522.0652 -1779.9097 -401.7032 -13.8258 -4.3626 25.9642 37.4476 -9.7454 2.5703 -1203.5356 -1021.1650 -369.6597 51.7029 55.0070 3.3475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5745,-2.2774,.7544;-2.7369,2.9747,-.3293;1.5087,-1.6313,-.861;2.0775,.4196,-.0513;3.5479,.2937,-.1816;4.1562,1.5893,.3871;3.9448,.1339,-1.6621;1.1858,-.5365,-.3976;-.2656,-.1933,-.1791;4.0292,-.8552,.6088;-.7534,1.1085,-.3219;-1.1329,-1.2418,.1373;-2.4785,-.9651,.3319;-2.1109,1.3398,-.1319;-2.9957,.3206,.2016;4.4566,-1.7703,1.262;1.7439,1.221,.4662;3.8012,2.4477,-.1897;3.8807,1.7238,1.4362;5.244,1.5479,.3171;5.0325,.0828,-1.7465;3.5156,-.7718,-2.0885;3.5873,.9994,-2.2256;-.1023,1.9262,-.602;-.7518,-2.2498,.231;-4.0488,.5181,.3494;4.8269,-2.5898,1.8348; 0.000000 5.427741 0.000000 5.372674 6.286752 0.000000 6.314081 5.457522 2.277121 0.000000 7.629857 6.834338 2.885415 1.481501 0.000000 8.651602 7.067404 4.351941 2.425193 1.540115 0.000000 8.257868 7.381825 3.113185 2.482535 1.541112 2.522325 0.000000 5.197904 5.265068 1.231929 1.352427 2.513015 3.736040 3.108071 0.000000 4.020404 4.020751 2.383464 2.425261 3.844422 4.801095 4.475847 1.507326 0.000000 7.736907 7.831234 3.019203 2.422773 1.475238 2.457787 2.478382 3.033006 4.416301 0.000000 4.536637 2.723466 3.593619 2.926027 4.379991 4.983782 4.981818 2.544037 1.397500 5.253096 0.000000 2.723003 4.535299 2.850691 3.619673 4.936482 6.004315 5.559911 2.481909 1.396971 5.197949 2.424534 0.000000 1.761196 4.003232 4.214812 4.777164 6.177832 7.109696 6.814829 3.760729 2.398712 6.514515 2.775454 1.387472 0.000000 4.001472 1.761748 4.739243 4.289043 5.754861 6.293530 6.361321 3.802537 2.399555 6.562560 1.390114 2.773679 2.379663 0.000000 2.718514 2.718987 5.022810 5.080441 6.554827 7.265939 7.188729 4.310289 2.804027 7.134225 2.433648 2.432099 1.391948 1.390257 0.000000 8.063017 8.763178 3.635438 3.490021 2.677661 3.484620 3.526810 3.869657 5.182852 1.202827 6.159493 5.725904 7.043330 7.399126 7.812310 0.000000 6.372369 4.877129 3.154724 1.010594 2.129238 2.441551 3.248862 2.036234 2.540591 3.090816 2.621109 3.801189 4.756665 3.902756 4.831617 4.115742 0.000000 8.810123 6.560808 4.726981 2.665241 2.168819 1.093412 2.746336 3.973498 4.849072 3.405650 4.749217 6.169588 7.166153 6.015272 7.132672 4.508698 2.483420 0.000000 8.488479 6.962381 4.707461 2.676778 2.184723 1.092993 3.483009 3.966607 4.845191 2.712505 4.994403 5.968029 6.992085 6.205298 7.125858 3.545504 2.399903 1.781514 0.000000 9.622374 8.133183 5.044604 3.381670 2.167619 1.090798 2.757707 4.617842 5.799437 2.708470 6.047312 6.962701 8.121129 7.371529 8.331391 3.538880 3.518478 1.774284 1.772520 0.000000 9.268486 8.410436 4.017373 3.423339 2.167406 2.754939 1.092206 4.123109 5.531957 2.726531 6.046320 6.581419 7.863386 7.430668 8.264579 3.580094 4.123872 3.087498 3.761545 2.539697 0.000000 7.785770 7.498343 2.504628 2.763622 2.184612 3.480416 1.089093 2.888333 4.275263 2.746977 4.988056 5.175298 6.467230 6.320164 6.988196 3.620510 3.692734 3.748579 4.334080 3.762328 1.774269 0.000000 8.420695 6.891518 3.619815 2.709821 2.162748 2.738190 1.092899 3.386367 4.522732 3.415913 4.741018 5.734618 6.869745 6.080146 7.048908 4.537654 3.269970 2.507624 3.744247 3.083984 1.777171 1.777924 0.000000 5.618373 2.848654 3.913878 2.706435 4.020657 4.384858 4.551380 2.786752 2.167472 5.125569 1.082157 3.412417 3.857215 2.144580 3.405184 6.158082 2.246549 3.959704 4.478786 5.437913 5.574444 4.751668 4.136188 0.000000 2.870843 5.616887 2.585594 3.900054 5.012730 6.233154 5.596787 2.661794 2.152602 4.994608 3.403457 1.081707 2.154488 3.855343 3.412106 5.331076 4.281388 6.555414 6.221114 7.097919 6.542967 5.077022 5.951490 4.307523 0.000000 2.864311 2.866392 6.080417 6.140206 7.618551 8.274772 8.251731 5.391828 3.885686 8.198037 3.414532 3.412475 2.160164 2.159247 1.081660 8.855024 5.836402 8.101635 8.093963 9.349771 9.330206 8.051592 8.072915 4.296826 4.306442 0.000000 8.476344 9.636313 4.381402 4.491433 3.743847 4.473305 4.519399 4.738901 5.977636 2.268996 7.033354 6.341752 7.633326 8.212364 8.504761 1.066214 5.089184 5.525109 4.434096 4.426982 4.473353 4.518471 5.559294 7.115446 5.814677 9.520757 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6479,-2.4784,-.1667;2.9291,2.9012,-.1145;-1.4724,-1.427,1.0752;-1.9464,.449,-.1254;-3.4239,.383,-.0389;-3.9698,1.5631,-.8643;-3.883,.5114,1.4266;-1.0985,-.4456,.4313;.3701,-.1822,.2171;-3.9088,-.882,-.6228;.8914,1.1119,.1371;1.2168,-1.2907,.1392;2.5768,-1.0858,-.0438;2.2617,1.2729,-.0324;3.1274,.1896,-.1317;-4.338,-1.8931,-1.113;-1.5686,1.1319,-.7674;-3.6116,2.5058,-.4418;-3.6495,1.4931,-1.907;-5.0602,1.5602,-.8359;-4.9743,.5017,1.4711;-3.4987,-.3082,2.0321;-3.5216,1.4586,1.8349;.2551,1.9821,.2317;.8092,-2.2896,.2175;4.1911,.3321,-.267;-4.7105,-2.7965,-1.5395; 0.6100003 0.2187242 0.1712555 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 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= 434 RedAO= T EigKep= 1.35D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 9.98D-07 NBFU= 432 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 -6.29814339e-01 1.82223735e+00 -9.32867061e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009338733 -0.010838448 0.003779823 -0.005421192 0.013963479 -0.001622367 0.005454248 -0.014782749 -0.007095798 -0.000538961 0.006654118 0.001212129 0.007011567 -0.001636399 0.002016762 0.002371965 0.005392372 0.001917621 0.001524363 -0.000744057 -0.006422770 -0.008800004 0.005984663 0.003384980 0.000753660 -0.000360076 -0.000239770 0.000267901 -0.000794683 0.000565843 0.003266594 0.004023884 -0.001302631 0.001361874 -0.004824209 0.001125717 0.004649357 0.005321581 -0.002204316 0.002910324 -0.006656010 0.000732290 -0.005247691 0.000917522 0.000925115 0.001870356 -0.003388022 0.002394228 -0.000660834 0.000737884 0.000459526 -0.000939213 0.001075879 -0.001326954 -0.000874334 -0.000469251 0.001682771 0.001581487 -0.000583667 -0.000126488 0.001697401 -0.000129213 0.000697950 -0.001924208 -0.001423124 0.000851847 -0.001185239 0.001618247 -0.000366566 -0.000194838 0.000301708 -0.000151134 0.001118668 -0.000001470 -0.000405106 -0.000441723 -0.000087272 0.000072985 -0.000272793 0.000727314 -0.000555688 0.014782749 0.004001390 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1514.48404052019 -1514.48404273037 -0.000002210180 -1514.48404272537 0.000000005000 -1514.48404275055 -0.000000025184 -1514.48404275179 -0.000000001240 -1514.48404275202 -0.000000000230 -1514.48404275198 0.000000000038 -1514.48404275200 -0.000000000020 -1514.48404275 8 1.509696842123e+03 -5.995632260511e+03 1.758149795183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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) PT13024.200S 2023-02-26T12:45:15.000 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.377950 0.370659 -0.396412 0.119672 -0.033360 -0.572622 -0.461522 -0.595757 0.064795 0.682777 -0.946468 -0.344178 0.496763 0.718555 -0.686872 -0.944915 0.330464 0.172816 0.179391 0.179426 0.164561 0.183065 0.163774 0.188762 0.186981 0.201319 0.200376 -0.00000 -101.56748 -101.56602 -19.10630 -14.35252 -10.29396 -10.25825 -10.25724 -10.25584 -10.21405 -10.20807 -10.20510 -10.20142 -10.18011 -10.17083 -10.16938 -10.16304 -9.48202 -9.48056 -7.24662 -7.24516 -7.23689 -7.23650 -7.23544 -7.23503 -1.05717 -0.94697 -0.92167 -0.88530 -0.84692 -0.81656 -0.77398 -0.75149 -0.74646 -0.70092 -0.67156 -0.63022 -0.61720 -0.59990 -0.55472 -0.53646 -0.51468 -0.51033 -0.49787 -0.46931 -0.46231 -0.45223 -0.44586 -0.43609 -0.42187 -0.41590 -0.40302 -0.39340 -0.38873 -0.38646 -0.38037 -0.37572 -0.36250 -0.33576 -0.33369 -0.32694 -0.29991 -0.28794 -0.28103 -0.27907 -0.26888 -0.26341 -0.06190 -0.04054 -0.01144 -0.00053 0.01004 0.01386 0.01738 0.02189 0.02288 0.02819 0.03307 0.03567 0.04091 0.04615 0.04951 0.05670 0.05826 0.06239 0.06723 0.07117 0.07418 0.08181 0.08706 0.08851 0.09646 0.09938 0.10133 0.10655 0.10972 0.11115 0.11410 0.11661 0.12518 0.12633 0.12898 0.13115 0.13819 0.14281 0.14371 0.15196 0.15878 0.16271 0.16643 0.17291 0.17669 0.18107 0.18438 0.18808 0.18932 0.19241 0.19640 0.19873 0.20409 0.20537 0.21304 0.21618 0.21888 0.22325 0.22787 0.23353 0.23561 0.23748 0.24536 0.25010 0.25339 0.25795 0.26215 0.26573 0.26901 0.27312 0.27643 0.27875 0.28867 0.29381 0.29897 0.30108 0.30378 0.31800 0.32101 0.32246 0.32636 0.32935 0.33617 0.34155 0.34978 0.36254 0.36592 0.38969 0.40300 0.42052 0.42877 0.43853 0.44008 0.44296 0.45482 0.45591 0.46215 0.46345 0.47115 0.48214 0.48706 0.50079 0.50507 0.52201 0.52453 0.53784 0.54356 0.54851 0.55937 0.56730 0.58298 0.58516 0.59280 0.60082 0.60742 0.61503 0.61984 0.62648 0.63750 0.64222 0.65028 0.65391 0.66320 0.66851 0.67078 0.68124 0.69477 0.69612 0.70497 0.71193 0.71652 0.72285 0.72711 0.73250 0.73297 0.74437 0.76428 0.76732 0.78043 0.80245 0.82261 0.83374 0.83495 0.84210 0.85003 0.85079 0.85682 0.86008 0.86069 0.86427 0.87221 0.88085 0.88622 0.89060 0.90577 0.92201 0.93299 0.93960 0.94606 0.95604 0.96305 0.96383 0.97098 0.98921 1.00380 1.01197 1.04091 1.05682 1.07487 1.09549 1.10109 1.11047 1.13755 1.14551 1.17024 1.17304 1.19040 1.19406 1.21666 1.22554 1.23397 1.23832 1.24218 1.25283 1.26222 1.28414 1.29643 1.31202 1.31877 1.34132 1.36372 1.38434 1.41188 1.44917 1.45094 1.46888 1.47816 1.49129 1.50512 1.51171 1.52269 1.52805 1.54322 1.55051 1.55759 1.57535 1.59211 1.60248 1.60419 1.61515 1.62287 1.65902 1.66160 1.67643 1.68973 1.69248 1.69877 1.71609 1.71923 1.73634 1.75426 1.77780 1.78151 1.80649 1.81551 1.83143 1.84906 1.89124 1.90238 1.91041 1.91191 1.91859 1.93465 1.94246 1.95978 1.96985 1.98027 1.98951 2.00127 2.01446 2.02264 2.04986 2.08853 2.09615 2.11888 2.15096 2.17853 2.18673 2.19292 2.25050 2.25584 2.26044 2.28270 2.28520 2.29425 2.32169 2.33154 2.39444 2.40343 2.40495 2.45155 2.45458 2.48462 2.49898 2.50487 2.51041 2.52542 2.53652 2.53820 2.55152 2.55745 2.57496 2.60641 2.61769 2.63970 2.64558 2.64823 2.66322 2.68431 2.71285 2.71749 2.73002 2.73606 2.73896 2.74625 2.75572 2.76700 2.77656 2.79628 2.80897 2.82328 2.84168 2.85807 2.88196 2.88989 2.92406 2.93748 2.94529 2.96191 2.97884 2.99895 3.01664 3.05842 3.06412 3.06759 3.13499 3.15455 3.17525 3.20472 3.21419 3.25232 3.26301 3.31374 3.34195 3.35818 3.36719 3.38513 3.48470 3.55741 3.58909 3.61107 3.65758 3.71678 3.79430 3.79978 3.80597 3.83250 3.83631 3.88190 3.93034 3.97523 4.10406 4.11108 4.21715 4.27866 4.30438 4.82172 4.82918 4.99826 5.10255 5.26955 5.77936 9.75707 9.78489 23.49044 23.55411 23.80306 23.85825 23.86095 23.92820 23.96927 23.99615 24.04650 24.04939 24.13749 25.13250 25.81787 25.82633 26.08361 26.16632 26.57931 26.59538 35.61128 50.02537 215.74568 215.77878 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.386389 0.379110 -0.399650 0.094559 -0.040776 -0.561934 -0.464270 -0.653389 0.130668 0.452859 -1.005240 -0.301551 0.579385 0.812231 -0.885492 -0.693772 0.334902 0.173845 0.179684 0.180323 0.165278 0.184369 0.164557 0.192108 0.189916 0.205430 0.200460 -0.00000 -7.07104543e-01 1.82162587e+00 -9.52918915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7973 4.6301 -2.4221 5.5258 -102.8280 -109.9127 -111.5054 -8.0097 4.0086 4.3766 5.2540 -1.8307 -3.4234 -8.0097 4.0086 4.3766 -16.0493 -2.4092 -0.7396 -27.7825 18.5540 -10.4520 0.2485 4.8064 -15.0175 -14.4367 -5625.2535 -1815.1216 -401.2919 6.5299 5.1671 26.7914 36.3972 -8.5649 1.7887 -1225.5058 -1042.9468 -376.4915 55.8881 55.7911 2.3206 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1514.4840428 8.244E-9 5.348E-6 4.4164992,-2.9733179,-1.4431812,6.0613461,1.4988199,-3.5392999 C01 [X(C12H11Cl2N1O1)] 0.7895184 1.9444087 0.5677213 0.000005568 0.000000977 0.000003669 -0.000001085 -0.000006761 -0.000002860 0.000004159 0.000007704 0.000007805 0.000016186 0.000004484 0.000000306 -0.000012872 -0.000006806 0.000004655 0.000005459 0.000013283 0.000007632 0.000001983 0.000001621 -0.000007440 -0.000011002 -0.000015695 -0.000008575 0.000000185 0.000003991 0.000001082 0.000001998 0.000004820 -0.000000438 0.000005110 -0.000003778 0.000001361 0.000006333 -0.000004733 0.000003001 -0.000010500 0.000001111 0.000004103 -0.000001618 0.000002173 -0.000003029 0.000003486 -0.000010676 0.000001130 -0.000000147 0.000005173 0.000003414 -0.000004868 0.000002766 -0.000005962 -0.000001104 -0.000000057 -0.000004968 -0.000001669 0.000002166 -0.000006318 -0.000002708 0.000002751 -0.000005234 -0.000002418 -0.000001066 0.000000031 -0.000001908 -0.000003907 0.000003313 -0.000001247 -0.000003125 -0.000000169 -0.000000970 -0.000001744 -0.000003626 0.000001587 0.000000379 0.000004508 -0.000000527 -0.000001442 0.000000236 0.000002586 0.000006392 0.000002371 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5745,-2.2774,.7544;-2.7369,2.9747,-.3293;1.5087,-1.6313,-.861;2.0775,.4196,-.0513;3.5479,.2937,-.1816;4.1562,1.5893,.3871;3.9448,.1339,-1.6621;1.1858,-.5365,-.3976;-.2656,-.1933,-.1791;4.0292,-.8552,.6088;-.7534,1.1085,-.3219;-1.1329,-1.2418,.1373;-2.4785,-.9651,.3319;-2.1109,1.3398,-.1319;-2.9957,.3206,.2016;4.4566,-1.7703,1.262;1.7439,1.221,.4662;3.8012,2.4477,-.1897;3.8807,1.7238,1.4362;5.244,1.5479,.3171;5.0325,.0828,-1.7465;3.5156,-.7718,-2.0885;3.5873,.9994,-2.2256;-.1023,1.9262,-.602;-.7518,-2.2498,.231;-4.0488,.5181,.3494;4.8269,-2.5898,1.8348; Gaussian 16 GINC-ESTREMERA APULGAR Optimization propyzamide CONF2 octanol EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5745,-2.2774,.7544;-2.7369,2.9747,-.3293;1.5087,-1.6313,-.861;2.0775,.4196,-.0513;3.5479,.2937,-.1816;4.1562,1.5893,.3871;3.9448,.1339,-1.6621;1.1858,-.5365,-.3976;-.2656,-.1933,-.1791;4.0292,-.8552,.6088;-.7534,1.1085,-.3219;-1.1329,-1.2418,.1373;-2.4785,-.9651,.3319;-2.1109,1.3398,-.1319;-2.9957,.3206,.2016;4.4566,-1.7703,1.262;1.7439,1.221,.4662;3.8012,2.4477,-.1897;3.8807,1.7238,1.4362;5.244,1.5479,.3171;5.0325,.0828,-1.7465;3.5156,-.7718,-2.0885;3.5873,.9994,-2.2256;-.1023,1.9262,-.602;-.7518,-2.2498,.231;-4.0488,.5181,.3494;4.8269,-2.5898,1.8348; Optimization propyzamide CONF2 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octanol/CONF2/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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7612 1.7617 1.2319 1.4815 1.3524 1.0106 1.5401 1.5411 1.4752 1.0934 1.093 1.0908 1.0922 1.0891 1.0929 1.5073 1.3975 1.397 1.2028 1.3901 1.0822 1.3875 1.0817 1.3919 1.3903 1.0817 1.0662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 124.8759 116.1034 118.2992 106.745 110.419 110.0508 109.8919 109.1738 110.4815 109.7172 110.9986 109.7755 109.138 108.6469 108.519 109.6078 111.1536 109.2039 108.8588 108.8415 109.1384 123.488 120.6129 115.8987 122.2336 117.3729 120.366 118.811 121.3557 119.8116 118.9634 120.0211 121.015 119.2481 118.6528 122.099 119.0866 118.7522 122.1601 117.5892 121.1757 121.2343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 5 10 5 10 10 16 10 16 16 27 16 27 1 1 1 1 -1 -1 -2 -2 181.8477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4678 180.7816 179.4853 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 26 -177.5813 63.0031 -59.2273 -7.5175 -126.9331 110.8365 0.2473 -179.9891 -169.6168 10.1469 -60.8002 59.9036 179.873 58.9562 179.66 -60.3706 -179.7264 -59.0226 60.9468 177.7335 -61.8839 58.5824 60.2407 -179.3767 -58.9105 -60.2896 60.0929 -179.4408 -146.8171 31.2795 33.412 -148.4914 178.5991 0.2998 0.5581 -177.7411 -179.3467 0.8927 -1.2127 179.0267 -179.2659 0.3384 -0.9397 178.6646 -179.1064 1.0117 0.6517 -179.2302 179.9737 -0.3481 -0.1437 179.5345 179.0609 -0.6171 -0.5446 179.7774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00244 0.00288 0.00422 0.00586 0.00896 0.01459 0.01646 0.01725 0.02060 0.02284 0.02364 0.02517 0.02534 0.02976 0.03070 0.03996 0.04529 0.04549 0.04572 0.04658 0.04748 0.05270 0.05477 0.06284 0.06700 0.09047 0.09358 0.11386 0.11952 0.12184 0.12279 0.12568 0.13180 0.13704 0.14838 0.14948 0.15294 0.15434 0.15476 0.18405 0.18797 0.19393 0.20105 0.20372 0.20948 0.21148 0.24103 0.24840 0.25411 0.27346 0.27985 0.28274 0.29445 0.31108 0.33448 0.33585 0.33730 0.33964 0.34470 0.34751 0.35472 0.36354 0.36463 0.36513 0.38070 0.40380 0.42351 0.43820 0.46265 0.46690 0.46978 0.47872 0.50623 0.75497 1.08219 Angle between quadratic step and forces= 72.94 degrees. 1 2 0.00010758 0.00000001 0.00000001 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 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 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 3.32818 3.32922 2.32801 2.79963 2.55572 1.90975 2.91040 2.91228 2.78780 2.06625 2.06546 2.06131 2.06397 2.05809 2.06528 2.84843 2.64089 2.63989 2.27301 2.62693 2.04498 2.62194 2.04413 2.63040 2.62721 2.04404 2.01485 2.17950 2.02639 2.06471 1.86305 1.92717 1.92075 1.91797 1.90544 1.92827 1.91493 1.93729 1.91594 1.90482 1.89625 1.89401 1.91302 1.94000 1.90597 1.89994 1.89964 1.90482 2.15527 2.10509 2.02281 2.13338 2.04854 2.10078 2.07364 2.11806 2.09111 2.07630 2.09476 2.11211 2.08127 2.07088 2.13103 2.07845 2.07262 2.13210 2.05232 2.11491 2.11594 3.17384 3.13230 3.15523 3.13261 -3.09938 1.09961 -1.03371 -0.13120 -2.21540 1.93446 0.00432 -3.14140 -2.96037 0.17710 -1.06116 1.04552 3.13938 1.02898 3.13566 -1.05367 -3.13682 -1.03014 1.06372 3.10204 -1.08008 1.02245 1.05140 -3.13071 -1.02818 -1.05225 1.04882 -3.13183 -2.56244 0.54593 0.58315 -2.59166 3.11714 0.00523 0.00974 -3.10217 -3.13019 0.01558 -0.02117 3.12461 -3.12878 0.00591 -0.01640 3.11828 -3.12600 0.01766 0.01137 -3.12816 3.14113 -0.00607 -0.00251 3.13347 3.12520 -0.01077 -0.00950 3.13771 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00005 0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00005 -0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00004 0.00002 -0.00005 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00011 0.00009 0.00011 0.00037 0.00035 0.00037 0.00001 -0.00007 -0.00026 -0.00034 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 0.00010 0.00008 0.00006 0.00007 0.00006 0.00004 0.00009 0.00008 0.00006 -0.00021 -0.00013 -0.00013 -0.00005 0.00008 0.00012 0.00001 0.00004 -0.00006 -0.00006 0.00001 0.00002 -0.00003 -0.00001 -0.00007 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00005 0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00005 -0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00004 0.00002 -0.00005 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00011 0.00009 0.00011 0.00037 0.00035 0.00037 0.00001 -0.00007 -0.00026 -0.00034 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 0.00010 0.00008 0.00006 0.00007 0.00006 0.00004 0.00009 0.00008 0.00006 -0.00021 -0.00013 -0.00013 -0.00005 0.00008 0.00012 0.00001 0.00004 -0.00006 -0.00006 0.00001 0.00002 -0.00003 -0.00001 -0.00007 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00000 3.32815 3.32920 2.32799 2.79958 2.55574 1.90974 2.91043 2.91230 2.78779 2.06625 2.06544 2.06130 2.06396 2.05809 2.06527 2.84842 2.64089 2.63989 2.27301 2.62693 2.04498 2.62196 2.04413 2.63038 2.62721 2.04404 2.01485 2.17949 2.02643 2.06471 1.86307 1.92715 1.92077 1.91800 1.90542 1.92825 1.91491 1.93727 1.91592 1.90484 1.89624 1.89405 1.91304 1.93995 1.90596 1.89995 1.89966 1.90484 2.15525 2.10513 2.02279 2.13339 2.04852 2.10079 2.07363 2.11808 2.09109 2.07631 2.09476 2.11211 2.08127 2.07090 2.13102 2.07846 2.07261 2.13210 2.05233 2.11492 2.11592 3.17385 3.13233 3.15522 3.13258 -3.09927 1.09970 -1.03360 -0.13083 -2.21505 1.93483 0.00433 -3.14147 -2.96063 0.17675 -1.06113 1.04555 3.13943 1.02900 3.13568 -1.05362 -3.13682 -1.03013 1.06374 3.10213 -1.07999 1.02252 1.05147 -3.13065 -1.02814 -1.05216 1.04890 -3.13177 -2.56265 0.54580 0.58302 -2.59172 3.11722 0.00535 0.00975 -3.10212 -3.13025 0.01552 -0.02115 3.12462 -3.12881 0.00589 -0.01647 3.11823 -3.12601 0.01764 0.01135 -3.12818 3.14114 -0.00606 -0.00249 3.13349 3.12523 -0.01075 -0.00950 3.13771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000783 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.211394e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7612 1.7617 1.2319 1.4815 1.3524 1.0106 1.5401 1.5411 1.4752 1.0934 1.093 1.0908 1.0922 1.0891 1.0929 1.5073 1.3975 1.397 1.2028 1.3901 1.0822 1.3875 1.0817 1.3919 1.3903 1.0817 1.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 124.8759 116.1034 118.2992 106.745 110.419 110.0508 109.8919 109.1738 110.4815 109.7172 110.9986 109.7755 109.138 108.6469 108.519 109.6078 111.1536 109.2039 108.8588 108.8415 109.1384 123.488 120.6129 115.8987 122.2336 117.3729 120.366 118.811 121.3557 119.8116 118.9634 120.0211 121.015 119.2481 118.6528 122.099 119.0866 118.7522 122.1601 117.5892 121.1757 121.2343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 5 10 5 10 16 10 16 27 16 1 1 1 -1 -1 -2 181.8477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4678 180.7816 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 -177.5813 63.0031 -59.2273 -7.5175 -126.9331 110.8365 0.2473 -179.9891 -169.6168 10.1469 -60.8002 59.9036 179.873 58.9562 179.66 -60.3706 -179.7264 -59.0226 60.9468 177.7335 -61.8839 58.5824 60.2407 -179.3767 -58.9105 -60.2896 60.0929 -179.4408 -146.8171 31.2795 33.412 -148.4914 178.5991 0.2998 0.5581 -177.7411 -179.3467 0.8927 -1.2127 179.0267 -179.2659 0.3384 -0.9397 178.6646 -179.1064 1.0117 0.6517 -179.2302 179.9737 -0.3481 -0.1437 179.5345 179.0609 -0.6171 -0.5446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 450 A 434 A 434 698 450 66 66 1213.3291211396 27 27 27 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 -0.0279719612 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.427741 0.000000 5.372674 6.286752 0.000000 6.314081 5.457522 2.277121 0.000000 7.629857 6.834338 2.885415 1.481501 0.000000 8.651602 7.067404 4.351941 2.425193 1.540115 0.000000 8.257868 7.381825 3.113185 2.482535 1.541112 2.522325 0.000000 5.197904 5.265068 1.231929 1.352427 2.513015 3.736040 3.108071 0.000000 4.020404 4.020751 2.383464 2.425261 3.844422 4.801095 4.475847 1.507326 0.000000 7.736907 7.831234 3.019203 2.422773 1.475238 2.457787 2.478382 3.033006 4.416301 0.000000 4.536637 2.723466 3.593619 2.926027 4.379991 4.983782 4.981818 2.544037 1.397500 5.253096 0.000000 2.723003 4.535299 2.850691 3.619673 4.936482 6.004315 5.559911 2.481909 1.396971 5.197949 2.424534 0.000000 1.761196 4.003232 4.214812 4.777164 6.177832 7.109696 6.814829 3.760729 2.398712 6.514515 2.775454 1.387472 0.000000 4.001472 1.761748 4.739243 4.289043 5.754861 6.293530 6.361321 3.802537 2.399555 6.562560 1.390114 2.773679 2.379663 0.000000 2.718514 2.718987 5.022810 5.080441 6.554827 7.265939 7.188729 4.310289 2.804027 7.134225 2.433648 2.432099 1.391948 1.390257 0.000000 8.063017 8.763178 3.635438 3.490021 2.677661 3.484620 3.526810 3.869657 5.182852 1.202827 6.159493 5.725904 7.043330 7.399126 7.812310 0.000000 6.372369 4.877129 3.154724 1.010594 2.129238 2.441551 3.248862 2.036234 2.540591 3.090816 2.621109 3.801189 4.756665 3.902756 4.831617 4.115742 0.000000 8.810123 6.560808 4.726981 2.665241 2.168819 1.093412 2.746336 3.973498 4.849072 3.405650 4.749217 6.169588 7.166153 6.015272 7.132672 4.508698 2.483420 0.000000 8.488479 6.962381 4.707461 2.676778 2.184723 1.092993 3.483009 3.966607 4.845191 2.712505 4.994403 5.968029 6.992085 6.205298 7.125858 3.545504 2.399903 1.781514 0.000000 9.622374 8.133183 5.044604 3.381670 2.167619 1.090798 2.757707 4.617842 5.799437 2.708470 6.047312 6.962701 8.121129 7.371529 8.331391 3.538880 3.518478 1.774284 1.772520 0.000000 9.268486 8.410436 4.017373 3.423339 2.167406 2.754939 1.092206 4.123109 5.531957 2.726531 6.046320 6.581419 7.863386 7.430668 8.264579 3.580094 4.123872 3.087498 3.761545 2.539697 0.000000 7.785770 7.498343 2.504628 2.763622 2.184612 3.480416 1.089093 2.888333 4.275263 2.746977 4.988056 5.175298 6.467230 6.320164 6.988196 3.620510 3.692734 3.748579 4.334080 3.762328 1.774269 0.000000 8.420695 6.891518 3.619815 2.709821 2.162748 2.738190 1.092899 3.386367 4.522732 3.415913 4.741018 5.734618 6.869745 6.080146 7.048908 4.537654 3.269970 2.507624 3.744247 3.083984 1.777171 1.777924 0.000000 5.618373 2.848654 3.913878 2.706435 4.020657 4.384858 4.551380 2.786752 2.167472 5.125569 1.082157 3.412417 3.857215 2.144580 3.405184 6.158082 2.246549 3.959704 4.478786 5.437913 5.574444 4.751668 4.136188 0.000000 2.870843 5.616887 2.585594 3.900054 5.012730 6.233154 5.596787 2.661794 2.152602 4.994608 3.403457 1.081707 2.154488 3.855343 3.412106 5.331076 4.281388 6.555414 6.221114 7.097919 6.542967 5.077022 5.951490 4.307523 0.000000 2.864311 2.866392 6.080417 6.140206 7.618551 8.274772 8.251731 5.391828 3.885686 8.198037 3.414532 3.412475 2.160164 2.159247 1.081660 8.855024 5.836402 8.101635 8.093963 9.349771 9.330206 8.051592 8.072915 4.296826 4.306442 0.000000 8.476344 9.636313 4.381402 4.491433 3.743847 4.473305 4.519399 4.738901 5.977636 2.268996 7.033354 6.341752 7.633326 8.212364 8.504761 1.066214 5.089184 5.525109 4.434096 4.426982 4.473353 4.518471 5.559294 7.115446 5.814677 9.520757 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6479,-2.4784,-.1667;2.9291,2.9012,-.1145;-1.4724,-1.427,1.0752;-1.9464,.449,-.1254;-3.4239,.383,-.0389;-3.9698,1.5631,-.8643;-3.883,.5114,1.4266;-1.0985,-.4456,.4313;.3701,-.1822,.2171;-3.9088,-.882,-.6228;.8914,1.1119,.1371;1.2168,-1.2907,.1392;2.5768,-1.0858,-.0438;2.2617,1.2729,-.0324;3.1274,.1896,-.1317;-4.338,-1.8931,-1.113;-1.5686,1.1319,-.7674;-3.6116,2.5058,-.4418;-3.6495,1.4931,-1.907;-5.0602,1.5602,-.8359;-4.9743,.5017,1.4711;-3.4987,-.3082,2.0321;-3.5216,1.4586,1.8349;.2551,1.9821,.2317;.8092,-2.2896,.2175;4.1911,.3321,-.267;-4.7105,-2.7965,-1.5395; 0.6100003 0.2187242 0.1712555 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= 434 RedAO= T EigKep= 1.35D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 9.98D-07 NBFU= 432 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.48404275205 -1514.48404275 1 1.509696843022e+03 -5.995632267666e+03 1.758149801440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8327 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4501137009. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 94395 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.88D-14 1.19D-09 XBig12= 2.26D+02 5.99D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.88D-14 1.19D-09 XBig12= 4.78D+01 1.24D+00. 81 vectors produced by pass 2 Test12= 2.88D-14 1.19D-09 XBig12= 5.55D-01 7.11D-02. 81 vectors produced by pass 3 Test12= 2.88D-14 1.19D-09 XBig12= 2.45D-03 3.54D-03. 81 vectors produced by pass 4 Test12= 2.88D-14 1.19D-09 XBig12= 7.20D-06 2.13D-04. 73 vectors produced by pass 5 Test12= 2.88D-14 1.19D-09 XBig12= 1.40D-08 1.27D-05. 34 vectors produced by pass 6 Test12= 2.88D-14 1.19D-09 XBig12= 2.20D-11 4.86D-07. 4 vectors produced by pass 7 Test12= 2.88D-14 1.19D-09 XBig12= 3.10D-14 2.30D-08. 1 vectors produced by pass 8 Test12= 2.88D-14 1.19D-09 XBig12= 4.05D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.157 4.196 274.467 -3.567 0.455 156.618 281.465 8.539 321.860 -5.100 0.372 177.953 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8268.500S 2023-02-26T13:02:35.000 -101.56748 -101.56602 -19.10630 -14.35252 -10.29396 -10.25825 -10.25724 -10.25584 -10.21405 -10.20807 -10.20510 -10.20142 -10.18011 -10.17083 -10.16938 -10.16304 -9.48202 -9.48056 -7.24662 -7.24516 -7.23689 -7.23650 -7.23544 -7.23503 -1.05717 -0.94697 -0.92167 -0.88530 -0.84692 -0.81656 -0.77398 -0.75149 -0.74646 -0.70092 -0.67156 -0.63022 -0.61720 -0.59990 -0.55472 -0.53646 -0.51468 -0.51033 -0.49787 -0.46931 -0.46231 -0.45223 -0.44586 -0.43609 -0.42187 -0.41590 -0.40302 -0.39340 -0.38873 -0.38646 -0.38037 -0.37572 -0.36250 -0.33576 -0.33369 -0.32694 -0.29991 -0.28794 -0.28103 -0.27907 -0.26888 -0.26341 -0.06190 -0.04054 -0.01144 -0.00053 0.01004 0.01386 0.01738 0.02189 0.02288 0.02819 0.03307 0.03567 0.04091 0.04615 0.04951 0.05670 0.05826 0.06239 0.06723 0.07117 0.07418 0.08181 0.08706 0.08851 0.09646 0.09938 0.10133 0.10655 0.10972 0.11115 0.11410 0.11661 0.12518 0.12633 0.12898 0.13115 0.13819 0.14281 0.14371 0.15196 0.15878 0.16271 0.16643 0.17291 0.17669 0.18107 0.18438 0.18808 0.18932 0.19241 0.19640 0.19873 0.20409 0.20537 0.21304 0.21618 0.21888 0.22325 0.22787 0.23353 0.23561 0.23748 0.24536 0.25010 0.25339 0.25795 0.26215 0.26573 0.26901 0.27312 0.27643 0.27875 0.28867 0.29381 0.29897 0.30108 0.30378 0.31800 0.32101 0.32246 0.32636 0.32935 0.33617 0.34155 0.34978 0.36254 0.36592 0.38969 0.40300 0.42052 0.42877 0.43853 0.44008 0.44296 0.45482 0.45591 0.46215 0.46345 0.47115 0.48214 0.48706 0.50079 0.50507 0.52201 0.52453 0.53784 0.54356 0.54851 0.55937 0.56730 0.58298 0.58516 0.59280 0.60082 0.60742 0.61503 0.61984 0.62648 0.63750 0.64222 0.65028 0.65391 0.66320 0.66851 0.67078 0.68124 0.69477 0.69612 0.70497 0.71193 0.71652 0.72285 0.72711 0.73250 0.73297 0.74437 0.76428 0.76732 0.78043 0.80245 0.82261 0.83374 0.83495 0.84210 0.85003 0.85079 0.85682 0.86008 0.86069 0.86427 0.87221 0.88085 0.88622 0.89060 0.90577 0.92201 0.93299 0.93960 0.94606 0.95604 0.96305 0.96383 0.97098 0.98921 1.00380 1.01197 1.04091 1.05682 1.07487 1.09549 1.10109 1.11047 1.13755 1.14551 1.17024 1.17304 1.19040 1.19406 1.21666 1.22554 1.23397 1.23832 1.24218 1.25283 1.26222 1.28414 1.29643 1.31202 1.31877 1.34132 1.36372 1.38434 1.41188 1.44917 1.45094 1.46888 1.47816 1.49129 1.50512 1.51171 1.52269 1.52805 1.54322 1.55051 1.55759 1.57535 1.59211 1.60248 1.60419 1.61515 1.62287 1.65902 1.66160 1.67643 1.68973 1.69248 1.69877 1.71609 1.71923 1.73634 1.75426 1.77780 1.78151 1.80649 1.81551 1.83143 1.84906 1.89124 1.90238 1.91041 1.91191 1.91859 1.93465 1.94246 1.95978 1.96985 1.98027 1.98951 2.00127 2.01446 2.02264 2.04986 2.08853 2.09615 2.11888 2.15096 2.17853 2.18673 2.19292 2.25050 2.25584 2.26044 2.28270 2.28520 2.29425 2.32169 2.33154 2.39444 2.40343 2.40495 2.45155 2.45458 2.48462 2.49898 2.50487 2.51041 2.52542 2.53652 2.53820 2.55152 2.55745 2.57496 2.60641 2.61769 2.63970 2.64558 2.64823 2.66322 2.68431 2.71285 2.71749 2.73002 2.73606 2.73896 2.74625 2.75572 2.76700 2.77656 2.79628 2.80897 2.82328 2.84168 2.85807 2.88196 2.88989 2.92406 2.93748 2.94529 2.96191 2.97884 2.99895 3.01664 3.05842 3.06412 3.06759 3.13499 3.15455 3.17525 3.20472 3.21419 3.25232 3.26301 3.31374 3.34195 3.35818 3.36719 3.38513 3.48470 3.55741 3.58909 3.61107 3.65758 3.71678 3.79430 3.79978 3.80597 3.83250 3.83631 3.88190 3.93034 3.97523 4.10406 4.11108 4.21715 4.27866 4.30438 4.82172 4.82918 4.99826 5.10255 5.26955 5.77936 9.75707 9.78489 23.49044 23.55411 23.80306 23.85825 23.86095 23.92820 23.96927 23.99615 24.04650 24.04939 24.13749 25.13250 25.81787 25.82633 26.08361 26.16632 26.57931 26.59538 35.61128 50.02537 215.74568 215.77878 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.386389 0.379110 -0.399650 0.094559 -0.040776 -0.561933 -0.464270 -0.653388 0.130668 0.452860 -1.005240 -0.301551 0.579385 0.812231 -0.885492 -0.693772 0.334902 0.173845 0.179684 0.180323 0.165278 0.184369 0.164557 0.192108 0.189916 0.205430 0.200460 -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 Cl Cl O N C C C C C C C C C C C C 0.386389 0.379110 -0.399650 0.429461 -0.040776 -0.028081 0.049934 -0.653388 0.130668 0.452860 -0.813131 -0.111635 0.579385 0.812231 -0.680062 -0.493312 -0.00000 -7.07103812e-01 1.82162659e+00 -9.52918412e-01 2.68156993e+02 4.19629158e+00 2.74467234e+02 -3.56745839e+00 4.54855867e-01 1.56617567e+02 -5.1677 -0.0014 0.0023 0.0025 1.0229 9.9466 23.2903 39.3929 71.6607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9082 39.2247 71.6168 112.0350 126.3372 153.6065 174.0127 180.0784 196.6693 207.9703 220.0805 253.7622 272.4312 304.9513 353.3970 373.9560 390.6849 407.5385 417.0442 437.2317 457.8557 503.9769 538.4201 551.8077 563.4484 606.2997 678.4213 679.6739 712.1961 714.9642 771.0981 776.2484 794.0793 886.3597 906.5722 915.3411 919.0281 936.2960 959.2295 977.8077 1011.1649 1049.6127 1136.0887 1150.1263 1170.8326 1184.1144 1206.3300 1238.8983 1288.9884 1310.4171 1345.1954 1401.4982 1420.2801 1441.0152 1462.3582 1474.3481 1480.5649 1487.7184 1502.5493 1549.6855 1595.3336 1626.1268 1669.5445 2204.4764 3034.6142 3042.0966 3105.2320 3110.5835 3125.8587 3141.4643 3206.9625 3213.5658 3216.2245 3443.7106 3605.8214 4.8969 6.3059 6.1739 6.1192 8.0545 4.9114 7.7824 2.8839 5.6171 4.6424 4.8603 1.0639 4.7204 1.1462 6.6355 4.6198 3.1400 5.0743 3.9458 7.8608 2.6643 1.6317 5.1210 5.6763 4.3341 4.4456 1.3081 2.6360 3.7166 1.4362 5.0685 5.2013 8.0346 1.5812 1.5204 1.5146 4.9004 2.1705 1.5306 2.5468 5.9867 1.3273 1.6703 2.0929 2.8978 3.0096 2.5793 2.6614 1.9516 3.4138 2.0407 1.2090 1.2158 2.8141 2.5595 1.0730 1.0502 1.0506 1.0541 1.8583 6.1402 5.7173 8.2106 5.8014 1.0355 1.0366 1.1040 1.1035 1.1025 1.1014 1.0923 1.0926 1.0939 1.1668 1.0788 0.0015 0.0057 0.0187 0.0453 0.0757 0.0683 0.1388 0.0551 0.1280 0.1183 0.1387 0.0404 0.2064 0.0628 0.4883 0.3806 0.2824 0.4965 0.4043 0.8854 0.3291 0.2442 0.8747 1.0183 0.8107 0.9628 0.3547 0.7175 1.1107 0.4325 1.7756 1.8466 2.9850 0.7319 0.7362 0.7477 2.4386 1.1211 0.8298 1.4347 3.6065 0.8616 1.2702 1.6312 2.3405 2.4862 2.2115 2.4068 1.9105 3.4539 2.1757 1.3992 1.4450 3.4429 3.2249 1.3742 1.3564 1.3700 1.4021 2.6294 9.2074 8.9074 13.4841 16.6110 5.6182 5.6521 6.2718 6.2908 6.3469 6.4044 6.6189 6.6482 6.6670 8.1527 8.2640 1.4056 0.9346 1.0359 7.0110 10.9097 2.1917 1.2835 2.4707 2.0467 0.4615 2.1086 0.1254 2.2620 0.6630 13.4598 3.0802 1.9902 12.3929 11.5851 5.0120 86.9371 51.8278 2.7921 15.3286 18.8772 30.1460 79.2060 9.3371 13.0847 85.9349 80.7921 12.4392 121.8240 42.9437 1.4145 4.9803 1.0913 7.3380 3.8823 6.8689 1.2299 0.0850 14.8365 36.3546 42.3395 23.0755 63.8799 71.5447 39.1313 303.6648 61.0962 17.4119 20.2017 41.5331 38.9965 17.6764 5.6410 13.8856 14.3853 539.3730 256.7878 16.3745 469.2957 2.3247 18.8076 26.3799 22.6961 30.6081 27.4445 12.3407 0.6244 5.3517 4.7910 133.2589 94.9817 -0.02 -0.00 -0.12 0.02 0.00 0.14 -0.01 0.07 0.09 0.01 -0.03 -0.08 0.01 -0.00 -0.07 0.01 -0.11 -0.22 0.02 0.19 -0.08 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.08 0.10 0.01 0.01 0.05 -0.01 0.00 -0.04 -0.01 0.00 -0.05 0.01 0.00 0.06 -0.00 0.00 0.01 -0.02 -0.14 0.25 0.02 -0.06 -0.11 0.02 -0.05 -0.35 0.00 -0.25 -0.22 0.01 -0.10 -0.21 0.02 0.20 -0.07 0.03 0.27 0.02 0.02 0.25 -0.21 0.00 0.00 0.08 -0.02 0.00 -0.08 -0.00 -0.00 0.01 -0.04 -0.19 0.38 -0.10 -0.03 -0.11 0.05 -0.01 -0.06 -0.02 0.10 0.19 0.00 0.07 0.15 -0.00 -0.02 -0.01 0.01 -0.04 -0.05 -0.17 -0.08 -0.06 -0.01 0.08 0.18 -0.01 0.06 0.14 0.16 -0.05 -0.09 0.02 0.04 0.11 -0.04 0.03 0.09 -0.05 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.05 0.31 -0.07 -0.16 0.02 0.03 0.11 -0.10 -0.03 0.01 0.13 -0.01 -0.01 0.01 -0.12 -0.17 -0.18 -0.15 -0.18 -0.18 -0.06 -0.03 -0.28 -0.06 -0.00 0.04 0.06 0.14 -0.06 0.04 0.11 -0.03 -0.04 -0.14 0.43 -0.09 -0.23 -0.09 -0.04 0.08 0.16 -0.01 0.07 0.04 0.07 -0.16 -0.07 0.11 -0.02 -0.06 -0.03 0.04 -0.23 -0.08 0.08 -0.01 -0.09 0.07 -0.01 0.10 -0.12 -0.01 0.10 -0.16 0.05 -0.08 0.05 0.03 0.08 -0.14 -0.05 0.07 -0.11 -0.03 0.01 -0.02 0.06 0.03 -0.04 0.02 -0.01 0.02 0.15 -0.14 0.08 -0.14 0.15 -0.02 -0.32 -0.05 0.07 -0.28 -0.04 0.06 -0.23 -0.20 0.14 -0.00 -0.22 0.12 0.11 -0.05 0.04 -0.09 -0.06 0.06 0.06 0.10 -0.18 -0.09 0.09 -0.12 0.04 -0.05 0.11 0.24 -0.18 0.10 -0.03 0.00 -0.01 0.12 0.01 0.02 0.08 0.17 0.28 -0.02 -0.13 -0.15 -0.02 -0.11 -0.05 -0.05 -0.06 0.05 0.06 -0.17 -0.02 0.02 0.05 0.05 0.02 0.06 -0.00 -0.12 -0.06 -0.08 0.03 0.06 -0.04 0.00 0.05 0.02 0.00 0.03 0.00 0.04 0.03 -0.01 0.02 0.02 0.00 -0.31 0.04 -0.14 -0.06 -0.22 -0.27 -0.02 -0.09 0.09 -0.11 0.00 0.03 -0.05 -0.05 0.11 0.06 -0.05 0.01 -0.02 -0.25 -0.08 0.17 -0.24 0.04 0.02 0.06 -0.08 -0.01 0.06 0.05 0.03 -0.00 0.01 -0.46 0.13 -0.18 0.08 -0.01 0.09 -0.14 -0.02 0.14 0.01 0.18 0.29 -0.00 -0.01 -0.03 0.00 0.05 0.03 0.02 0.08 0.07 0.04 0.06 0.04 -0.01 0.01 0.02 -0.03 -0.10 -0.20 0.03 0.05 0.01 -0.06 -0.09 -0.22 -0.01 -0.09 -0.18 -0.01 -0.05 -0.14 -0.06 -0.06 -0.15 -0.04 -0.04 -0.14 0.24 0.01 -0.09 -0.02 -0.24 -0.29 0.05 0.06 0.08 -0.01 0.10 0.06 0.02 0.11 0.09 0.04 0.16 0.05 -0.02 0.03 0.03 0.13 0.03 0.04 -0.08 -0.11 -0.20 0.01 -0.09 -0.13 -0.03 -0.01 -0.05 0.40 -0.02 -0.16 -0.10 -0.05 -0.06 -0.10 0.03 -0.06 -0.03 0.06 -0.01 0.04 -0.05 -0.21 0.05 0.00 -0.03 -0.04 0.04 0.08 0.28 0.00 0.04 0.01 0.01 -0.07 0.00 0.01 0.04 0.02 0.01 -0.01 -0.01 0.00 0.05 -0.01 0.00 0.08 -0.01 -0.00 0.12 -0.00 0.01 0.11 0.01 0.00 0.18 0.17 -0.05 -0.03 0.03 -0.08 -0.24 0.04 0.02 0.06 -0.19 0.07 0.03 -0.03 0.05 0.24 0.28 0.13 0.20 0.27 -0.05 -0.03 0.45 -0.05 0.01 -0.03 -0.00 -0.03 -0.02 0.01 0.02 0.01 -0.00 0.20 0.28 -0.09 -0.04 0.22 0.11 -0.11 0.07 -0.12 -0.08 -0.11 0.11 0.05 -0.08 0.06 -0.00 -0.10 0.03 0.04 -0.21 -0.03 0.01 -0.09 0.09 0.04 -0.08 0.04 -0.03 -0.03 -0.07 -0.05 -0.05 0.01 0.04 -0.02 -0.07 -0.03 -0.01 -0.08 -0.01 0.02 -0.05 0.14 -0.00 -0.06 0.13 0.01 -0.05 0.30 0.04 0.04 -0.09 -0.12 -0.02 -0.12 -0.25 0.01 -0.06 -0.27 -0.06 -0.01 -0.21 -0.11 0.07 -0.09 0.02 0.05 -0.02 0.17 0.09 -0.16 0.15 -0.04 -0.04 -0.07 -0.15 -0.01 -0.09 -0.10 0.03 -0.04 0.42 0.11 0.05 -0.19 0.03 0.02 -0.02 0.01 -0.02 -0.01 -0.02 0.04 0.02 -0.01 0.01 -0.04 -0.01 0.03 -0.07 0.07 0.17 0.07 -0.09 -0.15 -0.08 -0.02 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.05 -0.10 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.02 0.00 -0.01 0.05 0.02 -0.12 0.22 0.01 -0.03 -0.07 0.07 0.09 0.25 0.15 0.33 0.08 0.07 0.20 -0.02 -0.09 -0.01 -0.17 -0.24 -0.30 -0.19 0.00 -0.26 0.11 -0.01 -0.01 -0.05 -0.01 -0.01 -0.02 0.00 -0.01 0.08 0.04 -0.24 0.44 -0.06 -0.12 -0.04 -0.13 0.08 -0.02 0.14 0.03 0.04 0.02 0.08 0.14 0.02 -0.01 0.04 0.05 -0.04 -0.04 -0.14 -0.03 -0.01 0.07 0.03 -0.01 0.05 -0.00 -0.14 0.05 -0.01 0.02 0.06 -0.02 -0.16 0.05 0.00 -0.10 0.08 -0.01 0.08 0.08 -0.00 0.05 0.12 -0.00 0.27 -0.11 0.06 0.01 -0.02 0.01 0.04 -0.03 -0.02 -0.03 0.16 -0.06 -0.01 0.05 -0.09 -0.16 -0.15 -0.19 -0.13 -0.08 0.04 0.04 -0.33 0.04 0.01 0.05 -0.01 -0.29 0.04 0.00 -0.18 0.15 -0.00 0.46 -0.22 0.12 -0.00 -0.00 0.00 -0.08 0.01 -0.00 0.08 -0.02 -0.03 -0.04 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.01 0.01 -0.03 -0.01 -0.31 0.05 0.01 0.36 0.02 0.00 0.15 -0.02 -0.00 -0.17 0.00 -0.00 -0.04 0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 0.03 0.01 -0.03 0.03 -0.01 -0.04 0.01 -0.54 0.08 0.02 0.62 -0.00 -0.00 -0.07 0.03 -0.00 -0.01 0.08 -0.06 0.01 -0.11 0.01 0.03 -0.12 0.16 -0.05 0.06 0.18 -0.03 0.06 0.02 -0.05 -0.18 -0.05 0.01 0.05 -0.10 -0.04 0.01 0.12 -0.01 0.05 -0.02 0.08 0.13 -0.01 -0.05 0.07 -0.04 0.10 0.04 -0.04 0.09 0.04 -0.05 -0.02 0.05 -0.05 -0.02 0.04 -0.05 -0.14 -0.11 0.04 0.06 0.04 0.18 -0.05 -0.39 0.01 0.05 -0.17 0.07 0.00 -0.18 -0.30 0.01 0.05 -0.28 -0.04 0.17 -0.05 -0.06 -0.11 -0.05 -0.01 0.09 -0.04 0.15 0.04 -0.04 0.14 0.02 -0.05 -0.27 -0.29 0.07 0.15 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.04 -0.02 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.02 0.02 -0.29 -0.00 0.14 0.26 0.10 0.05 -0.02 -0.24 -0.29 0.01 0.50 -0.02 -0.36 -0.22 -0.06 0.42 -0.19 0.14 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.03 -0.04 0.12 -0.00 0.02 -0.09 -0.00 -0.04 0.03 -0.00 0.09 0.10 0.07 0.15 -0.02 0.00 0.14 -0.07 -0.04 0.16 -0.11 0.01 0.01 0.02 0.01 -0.06 -0.01 -0.04 0.20 -0.04 -0.01 -0.11 0.01 -0.09 -0.11 -0.02 -0.05 -0.11 0.00 0.02 -0.11 -0.00 -0.01 -0.12 -0.01 0.09 -0.07 0.06 0.04 0.10 0.00 -0.03 -0.01 -0.04 0.02 0.32 -0.03 0.01 0.14 -0.17 -0.22 0.17 -0.37 0.06 0.38 -0.02 -0.01 -0.04 -0.03 -0.01 -0.11 0.00 -0.11 -0.12 -0.02 -0.06 -0.11 -0.01 0.19 -0.27 0.13 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.02 0.01 0.04 0.03 0.01 -0.01 0.01 0.02 -0.03 -0.02 -0.02 -0.04 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.04 0.02 0.41 -0.04 -0.33 -0.35 -0.31 -0.12 0.03 0.26 0.36 -0.02 0.25 -0.05 -0.26 -0.20 -0.06 0.22 -0.18 0.13 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.02 -0.04 0.02 -0.01 -0.02 0.07 -0.00 -0.08 -0.15 0.01 0.42 -0.10 0.03 0.02 0.00 0.05 -0.01 0.08 -0.08 -0.22 0.04 -0.04 0.02 0.04 -0.09 0.10 0.02 0.03 0.02 0.07 0.00 0.03 0.10 -0.11 -0.01 0.04 0.03 -0.04 0.03 0.04 -0.05 -0.02 0.03 -0.02 -0.06 0.02 -0.04 -0.04 -0.01 0.00 0.04 0.04 0.08 0.08 0.16 -0.25 0.10 -0.16 -0.46 0.03 -0.11 -0.22 -0.09 0.21 0.02 0.20 -0.04 -0.07 -0.07 -0.16 0.19 -0.05 -0.03 0.03 0.07 0.05 -0.09 0.06 0.08 -0.05 -0.05 -0.05 -0.01 -0.01 0.16 0.05 0.01 -0.01 -0.09 -0.09 0.01 0.11 0.13 -0.10 -0.07 0.02 -0.10 -0.06 -0.05 0.07 0.20 -0.01 -0.02 -0.04 -0.05 0.09 0.03 0.15 -0.09 0.01 0.13 -0.01 -0.13 -0.07 0.12 0.05 0.08 0.06 -0.05 0.06 0.06 -0.04 -0.05 0.03 0.05 -0.05 0.04 -0.01 -0.07 -0.05 0.01 -0.04 -0.05 -0.16 0.19 0.03 0.27 -0.07 0.05 0.46 -0.08 0.06 0.20 0.18 -0.30 -0.05 -0.12 0.10 0.01 -0.03 0.08 -0.11 -0.03 0.10 0.10 0.12 0.05 -0.14 0.10 0.09 -0.01 -0.11 -0.15 0.12 -0.02 -0.19 -0.07 0.07 0.01 -0.02 -0.06 0.00 -0.02 0.04 -0.03 0.06 -0.01 -0.07 0.08 -0.08 0.01 0.02 0.00 0.19 -0.12 0.14 -0.07 0.05 -0.01 -0.06 0.03 -0.03 -0.02 0.12 -0.12 0.03 0.02 -0.03 0.02 0.04 0.00 0.01 0.03 0.04 0.01 0.01 -0.02 0.01 0.04 0.02 -0.02 -0.04 -0.03 -0.03 0.01 -0.07 -0.15 0.06 -0.09 0.34 -0.09 0.21 0.15 0.02 0.01 0.31 -0.13 0.25 -0.31 -0.32 0.23 0.18 -0.15 0.20 -0.18 0.01 -0.04 0.02 0.08 -0.01 0.00 0.03 0.03 -0.05 -0.17 0.04 -0.08 0.13 -0.11 -0.01 0.02 0.10 0.00 0.07 -0.02 -0.03 -0.01 0.04 0.07 0.01 -0.08 -0.05 0.03 0.03 0.13 0.05 0.14 -0.07 0.00 0.06 0.06 -0.04 0.10 0.03 0.07 -0.13 -0.09 -0.07 0.11 -0.03 -0.14 -0.01 -0.01 -0.12 -0.13 -0.00 -0.07 0.04 -0.02 -0.16 -0.07 0.05 -0.07 -0.11 -0.05 -0.01 0.10 0.14 0.13 -0.07 0.28 -0.05 0.22 0.09 0.03 0.12 0.22 0.05 0.27 -0.01 0.00 0.23 0.09 0.17 0.18 -0.29 -0.07 0.11 -0.03 -0.28 0.05 0.01 -0.15 -0.10 0.11 -0.18 -0.09 -0.01 -0.03 0.07 0.01 -0.05 -0.05 0.01 -0.11 -0.03 0.01 -0.04 0.02 0.12 -0.06 -0.04 -0.05 0.01 0.03 0.01 0.12 0.05 -0.01 -0.05 0.04 0.14 -0.00 0.05 0.08 -0.08 -0.06 -0.12 0.12 -0.02 -0.08 0.00 0.06 -0.07 0.02 0.04 -0.06 0.13 -0.07 -0.08 0.16 -0.03 0.04 -0.04 -0.13 -0.04 0.02 0.30 0.45 0.07 -0.02 0.08 0.01 0.09 0.01 0.01 0.11 0.01 0.13 0.09 0.23 0.24 0.11 -0.00 0.25 0.08 -0.19 0.22 0.06 -0.12 0.02 0.05 -0.12 0.19 -0.09 0.18 -0.01 -0.17 0.02 -0.06 0.17 0.01 0.02 0.20 -0.00 0.07 -0.01 -0.01 0.01 -0.04 -0.06 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.04 -0.01 -0.00 0.02 0.01 -0.02 0.02 -0.10 -0.01 -0.01 0.02 0.04 0.22 -0.17 -0.01 -0.19 -0.25 0.05 -0.23 -0.16 0.03 0.22 -0.07 -0.01 -0.01 -0.23 -0.02 0.01 0.03 0.01 0.03 0.11 0.11 -0.03 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 0.00 -0.04 -0.03 -0.07 -0.07 -0.03 -0.00 -0.08 -0.02 0.05 0.22 -0.16 -0.02 -0.25 -0.23 0.07 0.02 -0.54 -0.05 0.03 0.03 -0.02 -0.03 0.02 -0.00 0.02 0.01 -0.01 0.06 0.03 -0.01 -0.03 0.15 0.17 -0.06 -0.02 -0.01 0.02 0.02 -0.01 0.06 0.03 0.01 0.00 0.00 -0.06 0.01 -0.07 -0.09 -0.07 -0.05 -0.07 0.00 -0.06 0.06 0.04 -0.06 0.05 0.02 0.01 0.04 -0.00 0.01 0.08 -0.00 0.02 -0.06 -0.04 -0.09 -0.04 -0.13 -0.51 -0.60 0.09 -0.02 0.02 0.06 0.02 -0.00 0.02 0.11 -0.07 0.07 0.07 0.18 0.13 0.05 -0.00 0.17 0.03 -0.09 -0.07 -0.12 0.06 0.09 -0.07 0.09 -0.02 0.03 -0.20 -0.00 -0.12 -0.01 -0.02 -0.00 -0.00 0.02 0.01 -0.00 0.02 0.05 0.03 -0.02 -0.01 -0.01 -0.03 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 0.02 0.00 0.02 -0.04 -0.00 -0.07 -0.11 0.02 -0.02 -0.04 -0.03 -0.06 0.02 0.04 -0.05 0.02 0.04 0.02 0.08 -0.04 0.02 0.03 -0.03 0.04 -0.03 -0.01 -0.03 -0.01 0.01 0.62 0.69 0.04 -0.00 0.00 0.02 0.00 0.00 0.01 0.06 -0.01 0.02 0.03 0.09 0.05 0.02 0.01 0.06 0.01 -0.03 -0.04 -0.07 0.15 0.09 -0.07 0.05 -0.04 0.08 -0.14 -0.04 -0.03 0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.03 -0.02 -0.01 0.02 -0.03 -0.03 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.04 -0.03 -0.02 -0.03 0.02 -0.07 0.08 0.01 -0.04 -0.01 0.01 -0.12 0.01 0.03 0.14 -0.05 0.00 -0.36 0.06 -0.01 0.42 0.01 -0.01 -0.02 -0.00 0.02 0.01 -0.02 0.10 0.15 0.01 -0.00 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.00 0.00 0.02 0.04 0.01 0.02 0.02 0.02 0.01 -0.01 -0.01 0.05 -0.49 0.06 0.05 0.57 0.01 -0.01 -0.09 -0.07 0.03 0.06 0.03 -0.00 -0.02 -0.02 0.00 0.00 -0.07 -0.08 0.08 -0.10 -0.09 0.01 -0.03 0.00 0.03 0.01 -0.01 -0.00 -0.00 0.02 0.07 -0.14 -0.12 -0.06 -0.13 0.12 -0.23 0.26 0.02 -0.12 0.07 0.09 0.06 -0.08 0.16 -0.02 -0.00 0.00 0.25 0.12 -0.05 0.03 0.09 -0.07 -0.11 0.00 0.06 0.05 -0.04 -0.27 -0.15 0.04 -0.01 -0.04 0.04 -0.07 0.01 0.01 0.02 -0.04 0.00 0.05 0.13 0.02 0.05 0.08 0.05 0.03 -0.00 0.20 0.17 0.17 -0.14 0.18 -0.03 0.06 -0.15 -0.43 -0.23 0.10 0.18 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.05 0.04 -0.04 0.03 0.02 -0.06 0.06 -0.11 -0.06 0.21 -0.08 0.05 -0.06 -0.14 -0.06 -0.02 0.02 -0.04 -0.01 -0.03 0.10 -0.22 0.35 0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 0.02 0.01 0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 0.01 -0.04 0.04 0.01 0.05 0.04 0.09 0.11 -0.06 0.39 -0.09 -0.06 0.31 -0.04 0.06 -0.13 -0.03 0.14 -0.17 -0.33 0.07 -0.14 0.02 0.03 0.00 0.01 0.03 0.01 0.02 0.03 0.00 -0.05 -0.11 0.21 -0.38 -0.01 -0.00 0.01 0.01 0.00 0.00 0.09 0.01 -0.03 -0.12 -0.03 -0.11 -0.15 0.02 0.05 -0.02 0.10 -0.07 -0.06 0.03 0.20 -0.04 0.05 -0.03 0.01 -0.05 0.18 0.28 -0.08 -0.11 -0.01 -0.07 0.04 0.03 -0.05 0.02 0.01 0.02 -0.12 -0.03 -0.00 -0.13 0.03 0.03 0.07 -0.03 -0.01 0.01 -0.17 -0.09 -0.20 0.11 0.06 -0.09 0.13 -0.01 -0.02 -0.02 0.29 -0.23 -0.05 0.06 0.37 0.03 0.03 0.14 0.05 0.02 0.13 -0.07 -0.11 -0.04 0.09 -0.08 -0.06 0.06 0.06 0.33 -0.30 0.06 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.03 0.06 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.04 0.08 -0.12 -0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.04 0.01 0.00 0.04 0.01 -0.00 0.04 0.27 -0.49 0.81 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.02 0.01 0.01 -0.02 0.03 -0.02 -0.02 0.00 0.05 0.03 0.05 0.07 0.05 -0.01 0.16 0.02 -0.03 -0.00 -0.01 -0.01 -0.13 -0.00 -0.04 -0.12 0.03 0.00 0.16 0.01 0.02 0.17 -0.04 0.01 -0.11 -0.01 -0.00 -0.03 -0.00 -0.01 -0.04 -0.01 0.04 -0.03 -0.00 0.02 -0.02 -0.02 0.05 -0.04 -0.02 0.00 0.06 -0.01 -0.00 0.04 -0.02 0.00 0.06 -0.07 -0.01 -0.50 -0.04 -0.05 -0.51 -0.09 0.02 -0.52 0.00 -0.09 0.14 -0.01 0.02 0.00 -0.02 -0.01 0.00 -0.10 0.00 0.02 0.15 -0.04 0.02 0.02 0.06 0.02 -0.07 0.15 -0.10 -0.05 0.02 0.16 0.14 -0.09 -0.01 0.13 0.05 -0.10 -0.05 -0.09 -0.02 0.02 0.13 0.00 0.03 -0.01 0.01 0.01 -0.08 -0.01 0.01 0.04 -0.01 -0.09 -0.05 0.02 0.03 -0.13 -0.10 0.18 -0.05 0.03 -0.15 0.21 -0.17 -0.11 0.11 -0.11 -0.07 0.06 -0.07 -0.05 -0.02 0.13 -0.05 -0.02 0.12 -0.10 -0.01 0.26 0.02 0.11 0.17 -0.08 0.05 0.18 -0.08 -0.06 0.06 -0.57 -0.04 0.22 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.04 -0.01 0.00 -0.00 0.01 0.01 -0.02 0.04 -0.02 -0.01 0.01 0.04 0.03 -0.02 -0.00 0.03 0.01 -0.02 0.06 -0.03 -0.03 0.01 0.03 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.00 -0.02 -0.01 0.00 -0.14 0.00 0.05 0.04 -0.01 0.00 -0.03 0.05 -0.04 -0.02 0.03 -0.02 -0.02 0.02 -0.02 -0.01 -0.00 0.04 -0.01 -0.00 0.03 -0.02 0.00 0.05 0.00 0.03 0.03 -0.02 0.01 0.04 -0.02 -0.02 0.01 0.86 -0.20 -0.40 0.03 -0.04 -0.01 -0.01 -0.04 -0.00 0.00 -0.07 -0.09 0.02 -0.04 -0.10 0.04 0.02 0.01 -0.00 0.02 -0.01 -0.01 0.01 0.07 -0.01 0.22 0.34 -0.05 -0.04 -0.18 -0.00 -0.02 -0.02 0.09 -0.10 -0.03 -0.09 -0.08 -0.01 -0.09 0.15 0.04 0.06 0.13 0.02 0.01 0.14 0.00 -0.01 -0.03 -0.01 0.09 -0.19 -0.23 -0.04 0.06 -0.06 -0.03 0.00 -0.02 -0.00 -0.03 -0.00 -0.02 -0.02 -0.06 -0.08 -0.01 0.09 -0.09 0.01 0.13 0.06 -0.17 0.47 0.06 -0.10 0.48 0.03 0.06 0.02 0.00 -0.04 -0.02 -0.02 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.05 -0.06 -0.14 -0.16 0.09 -0.18 -0.09 -0.02 -0.02 -0.04 0.02 0.01 -0.03 -0.15 0.10 0.05 0.07 0.23 0.03 -0.07 0.10 0.08 0.04 0.09 0.12 0.00 0.08 -0.14 -0.01 0.03 -0.08 0.00 0.04 0.16 -0.01 -0.15 0.01 0.02 0.06 0.14 0.07 -0.26 -0.20 -0.01 0.14 -0.17 0.16 0.07 0.02 0.04 -0.02 0.17 -0.06 0.03 0.06 0.21 0.20 0.03 -0.18 0.24 -0.02 -0.39 -0.06 0.00 0.03 -0.01 -0.09 0.11 -0.15 -0.01 0.03 -0.00 0.18 0.08 0.05 -0.08 -0.00 -0.03 -0.09 0.01 -0.01 0.03 0.09 0.03 0.03 0.08 0.02 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.20 -0.29 0.03 -0.01 0.10 -0.02 -0.01 0.00 0.23 -0.03 0.01 -0.19 -0.11 0.06 -0.24 0.25 -0.00 0.16 0.32 -0.05 -0.04 0.23 0.01 -0.01 -0.02 -0.01 0.03 0.12 0.17 -0.03 0.03 -0.02 -0.02 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.12 -0.07 -0.40 -0.16 -0.15 -0.35 -0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.01 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.01 0.00 -0.05 0.00 0.01 0.07 0.01 0.00 0.08 -0.02 -0.00 -0.16 0.00 0.01 0.00 0.02 0.01 -0.01 0.03 -0.04 0.03 0.02 -0.00 0.01 -0.00 0.04 -0.02 -0.01 0.01 0.04 0.02 0.01 -0.00 0.02 -0.00 -0.03 0.03 -0.01 0.30 0.02 0.01 0.23 0.12 -0.00 0.88 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.04 0.04 -0.02 -0.05 -0.02 -0.03 -0.01 -0.03 0.00 -0.03 -0.01 0.01 0.01 -0.04 -0.04 0.00 0.00 0.06 -0.00 0.01 0.01 -0.02 0.00 -0.14 -0.01 0.01 0.00 -0.02 0.01 -0.02 0.01 0.00 0.02 0.02 -0.00 0.07 0.01 0.02 0.01 0.08 0.01 -0.03 0.10 -0.11 0.10 0.05 0.03 0.02 -0.02 0.12 -0.04 -0.02 0.03 0.14 0.04 0.02 0.00 0.06 -0.00 -0.07 0.07 -0.03 0.83 -0.02 0.01 -0.02 -0.04 -0.02 -0.41 0.00 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.02 0.05 -0.03 -0.02 0.01 -0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 -0.03 -0.03 -0.03 0.01 -0.00 0.05 -0.00 0.00 0.00 0.02 0.01 0.04 -0.01 -0.01 -0.16 0.01 -0.01 0.04 0.00 0.02 -0.03 -0.01 0.00 0.04 0.00 0.00 0.00 0.03 0.07 -0.01 0.06 -0.06 0.05 0.04 -0.02 0.03 0.00 0.05 -0.02 -0.01 -0.00 0.05 0.02 -0.01 -0.03 0.01 -0.01 0.01 -0.00 0.02 -0.25 0.10 0.03 0.89 -0.05 0.00 -0.24 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.02 0.02 -0.00 -0.02 0.15 -0.09 0.06 -0.19 0.15 0.01 -0.16 -0.01 -0.05 0.10 -0.11 -0.03 -0.06 0.02 0.21 0.01 -0.05 -0.06 -0.01 0.03 0.00 0.04 0.02 -0.08 -0.11 0.03 -0.12 0.08 -0.06 -0.11 0.13 0.03 -0.07 -0.14 -0.00 0.13 0.02 -0.00 0.03 0.06 0.03 -0.10 -0.18 0.08 -0.06 0.04 0.03 -0.16 0.29 -0.16 -0.06 0.08 0.01 -0.02 0.12 0.15 0.00 0.12 0.26 0.13 0.04 -0.34 -0.08 -0.10 -0.12 -0.07 0.10 0.38 0.12 0.01 -0.10 0.04 0.06 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 0.13 0.08 -0.06 -0.07 -0.07 -0.12 -0.02 -0.08 -0.04 -0.08 -0.01 0.08 0.02 -0.01 0.06 -0.02 -0.01 -0.07 -0.02 0.04 0.02 0.01 -0.00 0.07 -0.00 0.02 0.05 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.02 0.02 0.05 0.02 0.19 0.09 -0.03 0.22 -0.34 0.34 0.02 0.27 -0.04 -0.02 0.24 0.01 -0.07 0.06 0.40 0.09 0.04 0.04 0.12 -0.01 -0.09 0.01 0.04 -0.39 -0.04 0.01 -0.25 0.01 -0.00 0.13 0.03 0.06 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 0.04 0.05 -0.03 -0.01 -0.08 0.08 -0.09 0.07 0.01 0.06 -0.09 -0.03 -0.01 -0.01 0.02 -0.00 -0.00 -0.02 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.03 0.08 -0.02 0.10 0.08 -0.18 0.22 -0.25 0.12 -0.10 0.33 -0.35 0.04 0.15 -0.32 -0.19 0.14 0.43 -0.02 0.10 -0.38 0.01 0.02 -0.06 0.00 0.00 -0.04 -0.01 -0.01 0.02 0.01 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.01 -0.11 0.03 0.02 0.16 -0.13 -0.09 0.03 0.04 -0.13 0.02 -0.05 0.12 -0.11 0.02 -0.02 -0.01 0.00 0.03 -0.03 0.03 0.02 0.03 0.01 -0.02 0.05 -0.02 -0.02 0.05 -0.06 -0.01 0.03 0.06 -0.00 -0.05 -0.01 0.01 0.02 0.04 0.02 -0.13 0.02 0.01 -0.07 -0.06 0.18 -0.27 0.49 -0.25 0.04 -0.12 0.24 0.00 0.09 -0.15 -0.20 0.11 0.48 -0.07 0.07 -0.09 0.03 -0.00 0.12 0.08 -0.03 0.05 -0.06 0.01 -0.01 0.06 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 0.03 -0.03 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.00 -0.00 -0.00 0.21 -0.34 -0.03 0.10 0.39 -0.02 0.03 -0.04 -0.00 0.01 0.05 0.00 -0.33 -0.05 0.04 -0.00 -0.00 -0.00 0.03 -0.05 0.00 -0.02 0.04 -0.04 0.00 -0.05 0.02 0.00 -0.03 -0.01 -0.01 -0.00 0.08 0.05 -0.01 -0.08 0.04 -0.02 -0.02 0.14 -0.42 0.04 0.03 0.44 -0.04 -0.35 -0.05 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.02 0.03 0.00 -0.01 0.02 -0.08 -0.06 -0.04 0.09 0.07 0.02 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.03 0.25 -0.31 0.26 0.12 0.19 0.00 -0.08 0.38 -0.11 0.07 -0.17 -0.43 -0.15 -0.14 -0.11 -0.25 0.01 0.44 -0.01 -0.02 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.04 0.06 0.00 0.10 0.02 -0.02 -0.10 0.14 0.01 0.02 -0.02 -0.00 -0.05 -0.10 0.01 0.00 0.00 0.00 -0.05 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.07 0.00 0.67 -0.20 -0.06 0.01 -0.66 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 -0.02 0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.00 0.01 -0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.12 -0.03 0.02 -0.01 0.07 0.00 0.03 -0.08 -0.00 0.06 0.21 -0.01 0.11 -0.05 -0.01 -0.00 -0.00 -0.00 -0.11 0.08 -0.00 0.00 -0.01 0.01 -0.00 0.03 -0.01 -0.01 0.03 -0.00 -0.01 -0.02 0.05 0.04 -0.01 -0.06 0.03 -0.02 0.01 -0.56 -0.34 -0.00 -0.25 0.17 0.02 0.20 -0.56 -0.02 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.04 -0.08 0.05 -0.09 0.10 -0.06 -0.08 0.03 -0.01 0.07 -0.01 -0.02 0.05 -0.02 0.01 0.06 -0.03 0.03 0.26 0.02 -0.04 0.01 -0.00 0.00 0.00 -0.04 -0.00 -0.01 0.06 0.00 -0.09 0.11 0.01 -0.07 -0.11 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.32 0.21 -0.08 -0.11 0.03 0.05 -0.14 0.08 -0.08 0.07 -0.19 0.17 0.04 0.03 -0.22 -0.13 0.00 0.16 -0.10 0.05 -0.03 -0.30 -0.29 0.03 -0.47 0.26 0.02 0.02 -0.04 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 0.01 0.06 -0.07 0.09 -0.14 0.32 -0.01 0.04 -0.11 -0.06 0.05 -0.12 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.04 0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.34 0.19 -0.14 -0.08 -0.02 0.12 -0.13 0.35 -0.17 -0.01 0.12 0.12 -0.03 -0.13 0.26 0.24 -0.05 -0.43 0.22 -0.12 0.02 0.09 0.06 0.02 0.04 -0.03 -0.00 -0.04 0.16 0.00 0.00 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.10 0.01 0.00 0.26 -0.07 -0.13 -0.10 0.03 0.08 -0.09 0.05 0.02 -0.01 -0.02 0.01 0.09 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.03 0.04 0.00 -0.02 -0.05 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.19 0.04 -0.01 0.21 0.05 -0.23 0.28 -0.27 0.20 -0.11 0.25 -0.37 -0.07 -0.08 0.37 0.17 0.01 -0.19 0.16 -0.10 0.16 -0.11 -0.10 0.02 -0.11 0.06 0.01 -0.00 -0.00 0.00 0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.05 -0.05 0.01 0.12 0.28 0.10 -0.05 -0.10 -0.05 -0.05 -0.11 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.03 0.12 -0.11 0.04 0.19 -0.32 0.26 0.16 0.26 -0.00 -0.04 0.27 0.12 -0.03 0.28 0.13 0.14 0.18 0.24 0.14 0.00 -0.43 -0.05 -0.04 0.00 -0.06 0.03 0.01 0.00 -0.03 -0.00 -0.03 -0.08 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.01 0.02 -0.01 -0.00 0.03 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 0.09 -0.03 0.00 -0.04 0.13 -0.00 0.00 -0.00 0.00 -0.06 -0.04 0.01 0.04 0.00 -0.01 -0.12 -0.11 0.02 0.14 -0.03 -0.02 0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.23 0.11 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.03 -0.02 -0.02 0.01 0.04 -0.03 0.01 -0.01 -0.37 -0.27 0.02 0.53 -0.20 -0.05 -0.06 0.55 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.02 -0.10 0.05 -0.03 0.02 0.08 -0.06 0.01 -0.03 0.02 0.01 -0.02 0.01 0.27 -0.07 0.04 -0.14 -0.13 0.01 0.01 -0.00 0.01 0.09 0.06 -0.01 -0.14 0.04 0.02 0.11 0.01 -0.01 -0.08 0.08 0.01 0.02 -0.09 -0.00 -0.00 -0.01 -0.00 -0.69 0.26 -0.16 0.03 -0.03 0.01 0.02 -0.01 0.02 0.01 0.02 -0.02 0.01 0.08 -0.03 -0.02 0.03 0.11 -0.05 0.02 -0.02 0.27 0.19 0.00 0.22 -0.11 -0.02 -0.01 0.12 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.04 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.10 -0.02 0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 -0.10 -0.08 0.01 0.13 -0.06 -0.01 -0.03 -0.05 0.01 0.07 -0.03 -0.01 -0.04 0.16 0.00 -0.00 -0.00 -0.00 -0.20 0.06 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.01 0.01 0.02 -0.02 0.00 0.00 0.53 0.40 -0.02 -0.41 0.16 0.04 0.05 -0.46 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.06 -0.04 0.03 -0.01 -0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.17 -0.15 0.25 0.16 -0.28 0.05 -0.01 -0.27 0.19 0.05 0.05 0.47 -0.23 0.19 0.35 -0.22 -0.11 0.39 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.04 -0.09 0.05 0.03 -0.01 -0.07 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.00 -0.28 0.21 -0.31 -0.23 0.38 -0.07 0.02 0.41 -0.24 0.04 0.08 0.34 -0.16 0.12 0.24 -0.20 -0.06 0.26 -0.02 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.03 0.02 0.03 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.24 -0.01 -0.00 -0.00 0.00 0.11 -0.08 -0.01 -0.10 -0.07 0.02 0.12 -0.06 -0.02 -0.18 -0.04 0.02 0.02 0.12 -0.00 -0.00 -0.00 -0.00 -0.10 0.04 -0.02 0.02 -0.02 0.03 0.01 -0.04 0.01 -0.00 -0.02 0.01 -0.00 0.04 -0.01 0.02 -0.00 -0.01 -0.02 0.01 -0.00 -0.12 -0.28 0.01 0.38 -0.28 -0.03 0.13 -0.70 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.02 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.01 0.14 -0.02 -0.01 0.00 0.00 -0.00 -0.03 -0.08 0.00 -0.02 0.10 0.00 -0.15 -0.15 0.02 -0.14 0.12 0.02 0.13 0.02 -0.02 0.00 0.00 0.00 0.30 -0.11 0.04 -0.05 0.04 -0.06 0.03 0.06 0.00 0.01 0.04 0.05 -0.00 -0.20 0.01 -0.09 0.04 0.08 0.16 -0.06 0.02 0.55 0.35 -0.04 0.44 -0.08 -0.05 0.14 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.02 0.01 0.02 0.02 -0.04 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.29 -0.04 -0.14 -0.04 0.18 -0.01 -0.02 -0.25 -0.14 0.02 0.54 0.12 0.14 -0.18 -0.28 -0.53 0.21 -0.05 0.07 0.05 -0.00 0.04 -0.00 -0.01 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.02 -0.01 0.02 0.02 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.10 0.11 -0.38 0.47 0.32 0.12 -0.01 -0.08 0.39 0.03 -0.25 0.18 -0.36 -0.20 -0.05 -0.02 0.12 -0.22 -0.04 -0.02 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.02 -0.01 0.01 0.04 -0.01 0.01 -0.02 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.51 -0.09 -0.20 -0.22 0.33 -0.06 -0.02 -0.43 -0.37 -0.01 -0.24 -0.08 -0.04 0.13 0.18 0.27 -0.13 0.06 -0.03 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.10 -0.26 0.34 0.19 0.09 -0.00 -0.03 0.30 -0.03 0.26 -0.30 0.47 0.31 0.12 0.08 -0.21 0.35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 -0.15 0.08 -0.05 0.01 -0.05 0.04 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.13 -0.08 0.04 -0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.01 0.06 0.03 -0.01 0.04 -0.03 -0.00 -0.03 0.01 0.00 0.00 0.01 0.00 0.87 -0.25 0.19 -0.05 0.03 -0.00 -0.07 0.01 -0.02 0.01 0.01 -0.02 0.00 0.09 0.02 0.05 -0.01 -0.06 -0.07 0.01 0.03 -0.14 -0.10 -0.03 0.01 -0.04 -0.00 -0.03 -0.05 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.06 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.06 0.06 0.04 -0.32 0.01 0.00 0.00 0.00 0.09 0.22 -0.01 -0.12 0.18 0.01 -0.04 -0.22 0.01 0.08 -0.21 -0.01 -0.05 0.37 0.00 0.00 0.00 0.00 -0.10 0.06 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.37 -0.12 0.03 0.28 0.02 -0.04 0.07 -0.53 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.04 0.02 -0.24 -0.01 0.03 -0.00 -0.00 -0.00 0.29 0.14 -0.03 0.32 -0.07 -0.04 -0.24 -0.08 0.03 -0.26 0.02 0.03 0.12 0.00 -0.02 0.00 0.00 0.00 0.19 -0.04 0.06 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.39 -0.38 0.02 -0.40 0.24 0.04 0.14 0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.30 0.19 -0.04 -0.06 0.04 0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.18 0.52 -0.34 -0.03 -0.13 0.02 -0.01 -0.00 -0.00 0.01 0.06 -0.00 0.00 0.05 -0.00 -0.02 -0.04 0.00 0.02 -0.04 -0.00 -0.01 0.06 0.00 0.00 -0.00 -0.00 0.51 -0.27 0.12 -0.01 -0.01 0.02 -0.03 -0.01 -0.00 -0.01 0.06 -0.05 0.00 -0.05 0.10 -0.08 0.01 0.05 0.02 -0.01 -0.01 -0.12 -0.03 0.00 0.03 0.05 0.01 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.07 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.19 0.45 0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.32 -0.16 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.27 -0.63 -0.30 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.21 -0.55 -0.26 -0.17 0.05 0.55 0.43 0.01 -0.02 -0.15 -0.00 0.00 0.04 -0.07 0.05 0.06 0.15 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.13 -0.06 -0.05 0.01 0.15 0.10 0.00 -0.00 0.58 0.01 -0.02 -0.15 0.31 -0.21 -0.23 -0.58 -0.24 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.05 -0.07 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.23 0.58 0.26 -0.21 0.04 0.65 0.09 -0.01 -0.02 -0.17 0.00 0.01 0.01 -0.01 0.01 -0.05 -0.13 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.07 -0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.10 0.04 -0.06 0.01 0.20 -0.12 -0.00 0.00 0.71 -0.00 -0.03 -0.03 0.03 -0.03 0.21 0.56 0.24 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.02 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.08 0.24 0.12 0.09 -0.03 -0.32 0.88 0.00 -0.02 0.11 -0.00 -0.00 -0.01 0.02 -0.02 0.03 0.09 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.07 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.31 -0.02 0.01 -0.32 0.69 -0.50 0.10 0.22 0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.59 0.80 0.08 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.08 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.37 0.92 -0.07 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.98 0.13 -0.12 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.10 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.35 0.84 0.40 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.37 0.68 -0.63 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 255.02177 0.99993 -0.01178 1.5E-4 0.01178 0.99993 0.00117 -1.6E-4 -0.00117 1.0 asymmetric 1 0.02928 0.01050 0.00822 0.61000 0.21872 0.17126 527661.2 32.96 56.44 103.04 161.19 181.77 221.01 250.37 259.09 282.96 299.22 316.65 365.11 391.97 438.76 508.46 538.04 562.11 586.36 600.03 629.08 658.75 725.11 774.67 793.93 810.68 872.33 976.10 977.90 1024.69 1028.67 1109.44 1116.85 1142.50 1275.27 1304.36 1316.97 1322.28 1347.12 1380.12 1406.85 1454.84 1510.16 1634.58 1654.78 1684.57 1703.68 1735.64 1782.50 1854.57 1885.40 1935.44 2016.44 2043.47 2073.30 2104.01 2121.26 2130.20 2140.50 2161.83 2229.65 2295.33 2339.63 2402.10 3171.75 4366.13 4376.90 4467.74 4475.44 4497.41 4519.87 4614.10 4623.60 4627.43 4954.73 5187.97 0.200976 0.216975 0.217920 0.156414 -1514.283067 -1514.267067 -1514.266123 -1514.327629 136.154 59.879 129.449 0.000 0.000 0.000 0.889 2.981 42.509 0.889 2.981 33.908 134.377 53.918 53.033 1 0.593 1.985 6.365 2 0.594 1.981 5.298 3 0.598 1.968 4.108 4 0.607 1.939 3.233 5 0.611 1.927 3.001 6 0.619 1.899 2.627 7 0.627 1.874 2.392 8 0.629 1.867 2.328 9 0.636 1.845 2.164 10 0.641 1.828 2.061 11 0.647 1.810 1.958 12 0.665 1.756 1.704 13 0.675 1.724 1.581 14 0.696 1.664 1.390 15 0.730 1.568 1.151 16 0.745 1.526 1.064 17 0.758 1.490 0.998 18 0.772 1.454 0.935 19 0.780 1.433 0.902 20 0.798 1.389 0.835 21 0.816 1.344 0.772 22 0.859 1.241 0.648 23 0.893 1.165 0.569 24 0.907 1.136 0.540 25 0.919 1.110 0.517 26 0.965 1.018 0.439 0.113392e-71 -71.945417 -165.660445 0.313928e+21 20.496830 47.195695 0.123376e-86 -86.908769 -200.114837 1 0.904127e+01 0.956229 2.201799 2 0.527513e+01 0.722233 1.663004 3 0.287917e+01 0.459267 1.057502 4 0.182731e+01 0.261811 0.602843 5 0.161512e+01 0.208205 0.479409 6 0.131866e+01 0.120134 0.276619 7 0.115658e+01 0.063174 0.145464 8 0.111532e+01 0.047400 0.109142 9 0.101514e+01 0.006526 0.015027 10 0.955794e+00 -0.019635 -0.045212 11 0.898748e+00 -0.046362 -0.106753 12 0.767732e+00 -0.114790 -0.264314 13 0.708512e+00 -0.149653 -0.344588 14 0.621880e+00 -0.206293 -0.475008 15 0.520919e+00 -0.283230 -0.652161 16 0.485526e+00 -0.313787 -0.722522 17 0.459303e+00 -0.337901 -0.778045 18 0.434921e+00 -0.361589 -0.832590 19 0.421982e+00 -0.374706 -0.862794 20 0.396246e+00 -0.402036 -0.925721 21 0.372146e+00 -0.429287 -0.988470 22 0.324959e+00 -0.488171 -1.124056 23 0.294698e+00 -0.530623 -1.221805 24 0.283903e+00 -0.546830 -1.259123 25 0.274914e+00 -0.560803 -1.291298 26 0.244683e+00 -0.611396 -1.407792 0.341569e+06 5.533478 12.741304 1 0.955508e+01 0.980234 2.257073 2 0.579878e+01 0.763336 1.757647 3 0.342226e+01 0.534313 1.230302 4 0.239448e+01 0.379211 0.873165 5 0.219074e+01 0.340591 0.784241 6 0.191027e+01 0.281096 0.647247 7 0.176003e+01 0.245519 0.565329 8 0.172227e+01 0.236101 0.543642 9 0.163160e+01 0.212613 0.489559 10 0.157868e+01 0.198293 0.456587 11 0.152847e+01 0.184257 0.424266 12 0.141619e+01 0.151123 0.347973 13 0.136717e+01 0.135824 0.312745 14 0.129796e+01 0.113260 0.260791 15 0.122205e+01 0.087089 0.200530 16 0.119695e+01 0.078075 0.179775 17 0.117894e+01 0.071492 0.164616 18 0.116269e+01 0.065464 0.150735 19 0.115427e+01 0.062307 0.143468 20 0.113797e+01 0.056132 0.129249 21 0.112329e+01 0.050493 0.116263 22 0.109632e+01 0.039938 0.091960 23 0.108039e+01 0.033579 0.077318 24 0.107498e+01 0.031400 0.072301 25 0.107059e+01 0.029625 0.068214 26 0.105666e+01 0.023935 0.055112 0.100000e+01 0.000000 0.000000 0.160074e+09 8.204320 18.891144 0.574159e+07 6.759032 15.563247 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7973 4.6301 -2.4221 5.5258 -102.8280 -109.9127 -111.5054 -8.0098 4.0086 4.3766 5.2541 -1.8307 -3.4233 -8.0098 4.0086 4.3766 -16.0493 -2.4092 -0.7396 -27.7825 18.5541 -10.4520 0.2485 4.8065 -15.0174 -14.4367 -5625.2538 -1815.1216 -401.2919 6.5296 5.1670 26.7913 36.3972 -8.5649 1.7887 -1225.5060 -1042.9469 -376.4915 55.8880 55.7910 2.3205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1514.4840428 5.599E-9 5.349E-6 0.2009755 0.2169755 -1514.2670673 -1514.2661231 -1514.3276287 4.4165005,-2.9733204,-1.4431801,6.0613523,1.4988149,-3.5392962 C01 [X(C12H11Cl2N1O1)] 0.7895177 1.9444094 0.5677207 -0.5316609 -0.4480006 0.1504511 -0.4730654 -0.6717032 0.1806932 0.1679132 0.1789476 -0.1403422 -0.2727285 0.3234037 -0.02908 0.3374634 -0.9744077 0.1077324 -0.0311411 0.1132017 -0.0995135 -1.1511128 0.3593473 0.1549947 0.0433072 -1.5435448 -0.4746276 -0.0177019 -0.4351886 -0.7279218 -1.5660526 -0.4040229 -0.2149184 -0.6208592 -1.1096031 -0.1408398 -0.1725436 -0.0500279 -0.5959432 1.2100431 -0.0577591 0.1143865 -0.1321277 0.5027476 -0.1385652 0.0430479 -0.1468725 0.5427258 -0.0518188 0.0627599 -0.0331975 -0.00515 0.0222334 -0.0098065 -0.0336495 0.0447119 0.0245914 -0.0933338 -0.0016866 -0.057937 0.0159523 -0.0289008 0.0165309 0.0100717 -0.0618862 -0.0243772 2.3180387 -0.0137112 -0.0462991 0.4566551 1.9436984 0.7626353 0.1265552 0.6589411 0.6439475 -0.4357134 0.126027 0.0507331 0.1020493 0.1746172 -0.1024008 0.0827663 -0.0933789 -0.0217156 -0.2362583 -0.1903872 0.1514034 -0.0974171 0.0197496 -0.1709112 0.1252157 -0.1445755 -0.0823562 -0.232255 0.1832711 -0.0268641 0.0236511 -0.3431088 0.0296774 -0.0887692 0.0118568 -0.0996218 -0.3248835 -0.2287218 0.0583014 -0.0330073 -0.2172587 0.040683 0.08747 0.0779072 -0.1203301 0.7864659 0.6928361 -0.2528454 0.7010964 0.9581876 -0.2936426 -0.2753601 -0.2932489 0.0730775 0.3411193 -0.4831751 0.0277635 -0.5463966 1.4142325 -0.1808182 0.0514233 -0.1862545 0.0066663 -0.2108 -0.0600677 0.0262686 -0.0377037 -0.5537144 0.0959949 0.0275981 0.0946324 -0.1062389 -0.3941854 0.1242985 -0.1050725 0.165694 -0.5025198 0.1806918 -0.1459002 0.1654199 -0.4459223 0.1919279 -0.007007 0.0031722 0.0683052 0.3127774 -0.0243367 0.0093235 -0.0406148 0.2959591 0.0757334 0.0597939 -0.0586616 0.0509813 -0.1139149 0.0908209 -0.0647404 0.088171 0.0212476 0.0761968 -0.0009753 0.075309 -0.0310072 0.0528404 -0.0227697 0.0568493 -0.0606875 -0.1327503 -0.1317214 -0.015655 0.0070461 0.0162232 0.0776845 -0.0221691 0.0201289 -0.0153016 0.1027241 -0.1720434 0.0028787 0.0350974 0.0142704 0.1202649 0.0040567 0.0370479 0.0099006 0.0724853 0.1038689 -0.0661919 -0.049038 -0.0576258 -0.0246821 -0.0905214 -0.0275696 -0.0493663 0.0246116 0.0816305 0.0848327 -0.0343327 0.0706395 -0.0632392 0.10996 -0.031976 0.1020598 -0.0357268 0.0966482 -0.0622222 0.0262209 -0.0556933 0.0690105 0.0251626 0.0375538 0.0223524 0.1671863 0.1602734 0.0151113 -0.0044905 0.0091094 0.0539937 0.0241786 -0.0158429 0.0153569 0.1797647 0.0674065 0.0143808 0.019365 0.0213018 0.1314945 0.0060736 0.0096226 0.0080907 0.1836604 0.2952154 -0.0093575 0.012224 -0.0066462 0.2930652 -0.0034825 0.012607 -0.014147 0.2941127 267.4387213|-5.5630867|270.5287248|-7.5632564|-21.6287472|161.274348 0.000005568 0.000000968 0.000003671 -0.000001084 -0.000006750 -0.000002862 0.000004155 0.000007734 0.000007820 0.000016187 0.000004486 0.000000307 -0.000012818 -0.000006828 0.000004673 0.000005464 0.000013281 0.000007630 0.000001978 0.000001613 -0.000007428 -0.000011003 -0.000015753 -0.000008595 0.000000199 0.000003997 0.000001072 0.000001979 0.000004849 -0.000000460 0.000005075 -0.000003756 0.000001364 0.000006309 -0.000004741 0.000003006 -0.000010486 0.000001157 0.000004092 -0.000001616 0.000002128 -0.000003016 0.000003500 -0.000010688 0.000001128 -0.000000165 0.000005197 0.000003396 -0.000004877 0.000002783 -0.000005952 -0.000001103 -0.000000060 -0.000004966 -0.000001668 0.000002166 -0.000006320 -0.000002719 0.000002751 -0.000005233 -0.000002421 -0.000001066 0.000000031 -0.000001907 -0.000003906 0.000003313 -0.000001248 -0.000003121 -0.000000172 -0.000000968 -0.000001745 -0.000003627 0.000001590 0.000000379 0.000004509 -0.000000516 -0.000001444 0.000000234 0.000002595 0.000006371 0.000002384 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5745,-2.2774,.7544;-2.7369,2.9747,-.3293;1.5087,-1.6313,-.861;2.0775,.4196,-.0513;3.5479,.2937,-.1816;4.1562,1.5893,.3871;3.9448,.1339,-1.6621;1.1858,-.5365,-.3976;-.2656,-.1933,-.1791;4.0292,-.8552,.6088;-.7534,1.1085,-.3219;-1.1329,-1.2418,.1373;-2.4785,-.9651,.3319;-2.1109,1.3398,-.1319;-2.9957,.3206,.2016;4.4566,-1.7703,1.262;1.7439,1.221,.4662;3.8012,2.4477,-.1897;3.8807,1.7238,1.4362;5.244,1.5479,.3171;5.0325,.0828,-1.7465;3.5156,-.7718,-2.0885;3.5873,.9994,-2.2256;-.1023,1.9262,-.602;-.7518,-2.2498,.231;-4.0488,.5181,.3494;4.8269,-2.5898,1.8348; Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5745,-2.2774,.7544;-2.7369,2.9747,-.3293;1.5087,-1.6313,-.861;2.0775,.4196,-.0513;3.5479,.2937,-.1816;4.1562,1.5893,.3871;3.9448,.1339,-1.6621;1.1858,-.5365,-.3976;-.2656,-.1933,-.1791;4.0292,-.8552,.6088;-.7534,1.1085,-.3219;-1.1329,-1.2418,.1373;-2.4785,-.9651,.3319;-2.1109,1.3398,-.1319;-2.9957,.3206,.2016;4.4566,-1.7703,1.262;1.7439,1.221,.4662;3.8012,2.4477,-.1897;3.8807,1.7238,1.4362;5.244,1.5479,.3171;5.0325,.0828,-1.7465;3.5156,-.7718,-2.0885;3.5873,.9994,-2.2256;-.1023,1.9262,-.602;-.7518,-2.2498,.231;-4.0488,.5181,.3494;4.8269,-2.5898,1.8348; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octan #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 propyzamide CONF2 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 698 450 66 66 1213.3291211396 27 27 27 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 -0.0279719612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.427741 0.000000 5.372674 6.286752 0.000000 6.314081 5.457522 2.277121 0.000000 7.629857 6.834338 2.885415 1.481501 0.000000 8.651602 7.067404 4.351941 2.425193 1.540115 0.000000 8.257868 7.381825 3.113185 2.482535 1.541112 2.522325 0.000000 5.197904 5.265068 1.231929 1.352427 2.513015 3.736040 3.108071 0.000000 4.020404 4.020751 2.383464 2.425261 3.844422 4.801095 4.475847 1.507326 0.000000 7.736907 7.831234 3.019203 2.422773 1.475238 2.457787 2.478382 3.033006 4.416301 0.000000 4.536637 2.723466 3.593619 2.926027 4.379991 4.983782 4.981818 2.544037 1.397500 5.253096 0.000000 2.723003 4.535299 2.850691 3.619673 4.936482 6.004315 5.559911 2.481909 1.396971 5.197949 2.424534 0.000000 1.761196 4.003232 4.214812 4.777164 6.177832 7.109696 6.814829 3.760729 2.398712 6.514515 2.775454 1.387472 0.000000 4.001472 1.761748 4.739243 4.289043 5.754861 6.293530 6.361321 3.802537 2.399555 6.562560 1.390114 2.773679 2.379663 0.000000 2.718514 2.718987 5.022810 5.080441 6.554827 7.265939 7.188729 4.310289 2.804027 7.134225 2.433648 2.432099 1.391948 1.390257 0.000000 8.063017 8.763178 3.635438 3.490021 2.677661 3.484620 3.526810 3.869657 5.182852 1.202827 6.159493 5.725904 7.043330 7.399126 7.812310 0.000000 6.372369 4.877129 3.154724 1.010594 2.129238 2.441551 3.248862 2.036234 2.540591 3.090816 2.621109 3.801189 4.756665 3.902756 4.831617 4.115742 0.000000 8.810123 6.560808 4.726981 2.665241 2.168819 1.093412 2.746336 3.973498 4.849072 3.405650 4.749217 6.169588 7.166153 6.015272 7.132672 4.508698 2.483420 0.000000 8.488479 6.962381 4.707461 2.676778 2.184723 1.092993 3.483009 3.966607 4.845191 2.712505 4.994403 5.968029 6.992085 6.205298 7.125858 3.545504 2.399903 1.781514 0.000000 9.622374 8.133183 5.044604 3.381670 2.167619 1.090798 2.757707 4.617842 5.799437 2.708470 6.047312 6.962701 8.121129 7.371529 8.331391 3.538880 3.518478 1.774284 1.772520 0.000000 9.268486 8.410436 4.017373 3.423339 2.167406 2.754939 1.092206 4.123109 5.531957 2.726531 6.046320 6.581419 7.863386 7.430668 8.264579 3.580094 4.123872 3.087498 3.761545 2.539697 0.000000 7.785770 7.498343 2.504628 2.763622 2.184612 3.480416 1.089093 2.888333 4.275263 2.746977 4.988056 5.175298 6.467230 6.320164 6.988196 3.620510 3.692734 3.748579 4.334080 3.762328 1.774269 0.000000 8.420695 6.891518 3.619815 2.709821 2.162748 2.738190 1.092899 3.386367 4.522732 3.415913 4.741018 5.734618 6.869745 6.080146 7.048908 4.537654 3.269970 2.507624 3.744247 3.083984 1.777171 1.777924 0.000000 5.618373 2.848654 3.913878 2.706435 4.020657 4.384858 4.551380 2.786752 2.167472 5.125569 1.082157 3.412417 3.857215 2.144580 3.405184 6.158082 2.246549 3.959704 4.478786 5.437913 5.574444 4.751668 4.136188 0.000000 2.870843 5.616887 2.585594 3.900054 5.012730 6.233154 5.596787 2.661794 2.152602 4.994608 3.403457 1.081707 2.154488 3.855343 3.412106 5.331076 4.281388 6.555414 6.221114 7.097919 6.542967 5.077022 5.951490 4.307523 0.000000 2.864311 2.866392 6.080417 6.140206 7.618551 8.274772 8.251731 5.391828 3.885686 8.198037 3.414532 3.412475 2.160164 2.159247 1.081660 8.855024 5.836402 8.101635 8.093963 9.349771 9.330206 8.051592 8.072915 4.296826 4.306442 0.000000 8.476344 9.636313 4.381402 4.491433 3.743847 4.473305 4.519399 4.738901 5.977636 2.268996 7.033354 6.341752 7.633326 8.212364 8.504761 1.066214 5.089184 5.525109 4.434096 4.426982 4.473353 4.518471 5.559294 7.115446 5.814677 9.520757 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6479,-2.4784,-.1667;2.9291,2.9012,-.1145;-1.4724,-1.427,1.0752;-1.9464,.449,-.1254;-3.4239,.383,-.0389;-3.9698,1.5631,-.8643;-3.883,.5114,1.4266;-1.0985,-.4456,.4313;.3701,-.1822,.2171;-3.9088,-.882,-.6228;.8914,1.1119,.1371;1.2168,-1.2907,.1392;2.5768,-1.0858,-.0438;2.2617,1.2729,-.0324;3.1274,.1896,-.1317;-4.338,-1.8931,-1.113;-1.5686,1.1319,-.7674;-3.6116,2.5058,-.4418;-3.6495,1.4931,-1.907;-5.0602,1.5602,-.8359;-4.9743,.5017,1.4711;-3.4987,-.3082,2.0321;-3.5216,1.4586,1.8349;.2551,1.9821,.2317;.8092,-2.2896,.2175;4.1911,.3321,-.267;-4.7105,-2.7965,-1.5395; 0.6100003 0.2187242 0.1712555 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= 434 RedAO= T EigKep= 1.35D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 9.98D-07 NBFU= 432 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.48404275205 -1514.48404275 1 1.509696842302e+03 -5.995632266266e+03 1.758149800759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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. PT121.100S 2023-02-26T13:02:51.000 -101.56748 -101.56602 -19.10630 -14.35252 -10.29396 -10.25825 -10.25724 -10.25584 -10.21405 -10.20807 -10.20510 -10.20142 -10.18011 -10.17083 -10.16938 -10.16304 -9.48202 -9.48056 -7.24662 -7.24516 -7.23689 -7.23650 -7.23544 -7.23503 -1.05717 -0.94697 -0.92167 -0.88530 -0.84692 -0.81656 -0.77398 -0.75149 -0.74646 -0.70092 -0.67156 -0.63022 -0.61720 -0.59990 -0.55472 -0.53646 -0.51468 -0.51033 -0.49787 -0.46931 -0.46231 -0.45223 -0.44586 -0.43609 -0.42187 -0.41590 -0.40302 -0.39340 -0.38873 -0.38646 -0.38037 -0.37572 -0.36250 -0.33576 -0.33369 -0.32694 -0.29991 -0.28794 -0.28103 -0.27907 -0.26888 -0.26341 -0.06190 -0.04054 -0.01144 -0.00053 0.01004 0.01386 0.01738 0.02189 0.02288 0.02819 0.03307 0.03567 0.04091 0.04615 0.04951 0.05670 0.05826 0.06239 0.06723 0.07117 0.07418 0.08181 0.08706 0.08851 0.09646 0.09938 0.10133 0.10655 0.10972 0.11115 0.11410 0.11661 0.12518 0.12633 0.12898 0.13115 0.13819 0.14281 0.14371 0.15196 0.15878 0.16271 0.16643 0.17291 0.17669 0.18107 0.18438 0.18808 0.18932 0.19241 0.19640 0.19873 0.20409 0.20537 0.21304 0.21618 0.21888 0.22325 0.22787 0.23353 0.23561 0.23748 0.24536 0.25010 0.25339 0.25795 0.26215 0.26573 0.26901 0.27312 0.27643 0.27875 0.28867 0.29381 0.29897 0.30108 0.30378 0.31800 0.32101 0.32246 0.32636 0.32935 0.33617 0.34155 0.34978 0.36254 0.36592 0.38969 0.40300 0.42052 0.42877 0.43853 0.44008 0.44296 0.45482 0.45591 0.46215 0.46345 0.47115 0.48214 0.48706 0.50079 0.50507 0.52201 0.52453 0.53784 0.54356 0.54851 0.55937 0.56730 0.58298 0.58516 0.59280 0.60082 0.60742 0.61503 0.61984 0.62648 0.63750 0.64222 0.65028 0.65391 0.66320 0.66851 0.67078 0.68124 0.69477 0.69612 0.70497 0.71193 0.71652 0.72285 0.72711 0.73250 0.73297 0.74437 0.76428 0.76732 0.78043 0.80245 0.82261 0.83374 0.83495 0.84210 0.85003 0.85079 0.85682 0.86008 0.86069 0.86427 0.87221 0.88085 0.88622 0.89060 0.90577 0.92201 0.93299 0.93960 0.94606 0.95604 0.96305 0.96383 0.97098 0.98921 1.00380 1.01197 1.04091 1.05682 1.07487 1.09549 1.10109 1.11047 1.13755 1.14551 1.17024 1.17304 1.19040 1.19406 1.21666 1.22554 1.23397 1.23832 1.24218 1.25283 1.26222 1.28414 1.29643 1.31202 1.31877 1.34132 1.36372 1.38434 1.41188 1.44917 1.45094 1.46888 1.47816 1.49129 1.50512 1.51171 1.52269 1.52805 1.54322 1.55051 1.55759 1.57535 1.59211 1.60248 1.60419 1.61515 1.62287 1.65902 1.66160 1.67643 1.68973 1.69248 1.69877 1.71609 1.71923 1.73634 1.75426 1.77780 1.78151 1.80649 1.81551 1.83143 1.84906 1.89124 1.90238 1.91041 1.91191 1.91859 1.93465 1.94246 1.95978 1.96985 1.98027 1.98951 2.00127 2.01446 2.02264 2.04986 2.08853 2.09615 2.11888 2.15096 2.17853 2.18673 2.19292 2.25050 2.25584 2.26044 2.28270 2.28520 2.29425 2.32169 2.33154 2.39444 2.40343 2.40495 2.45155 2.45458 2.48462 2.49898 2.50487 2.51041 2.52542 2.53652 2.53820 2.55152 2.55745 2.57496 2.60641 2.61769 2.63970 2.64558 2.64823 2.66322 2.68431 2.71285 2.71749 2.73002 2.73606 2.73896 2.74625 2.75572 2.76700 2.77656 2.79628 2.80897 2.82328 2.84168 2.85807 2.88196 2.88989 2.92406 2.93748 2.94529 2.96191 2.97884 2.99895 3.01664 3.05842 3.06412 3.06759 3.13499 3.15455 3.17525 3.20472 3.21419 3.25232 3.26301 3.31374 3.34195 3.35818 3.36719 3.38513 3.48470 3.55741 3.58909 3.61107 3.65758 3.71678 3.79430 3.79978 3.80597 3.83250 3.83631 3.88190 3.93034 3.97523 4.10406 4.11108 4.21715 4.27866 4.30438 4.82172 4.82918 4.99826 5.10255 5.26955 5.77936 9.75707 9.78489 23.49044 23.55411 23.80306 23.85825 23.86095 23.92820 23.96927 23.99615 24.04650 24.04939 24.13749 25.13250 25.81787 25.82633 26.08361 26.16632 26.57931 26.59538 35.61128 50.02537 215.74568 215.77878 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.386389 0.379111 -0.399650 0.094559 -0.040776 -0.561934 -0.464270 -0.653389 0.130668 0.452858 -1.005240 -0.301551 0.579385 0.812231 -0.885493 -0.693771 0.334902 0.173845 0.179684 0.180323 0.165278 0.184369 0.164557 0.192108 0.189916 0.205430 0.200460 -0.00000 -1.7973 4.6301 -2.4221 5.5258 -102.8280 -109.9127 -111.5054 -8.0097 4.0086 4.3766 5.2540 -1.8307 -3.4234 -8.0097 4.0086 4.3766 -16.0494 -2.4092 -0.7396 -27.7825 18.5540 -10.4520 0.2485 4.8064 -15.0175 -14.4367 -5625.2531 -1815.1215 -401.2919 6.5301 5.1673 26.7914 36.3972 -8.5648 1.7887 -1225.5056 -1042.9468 -376.4914 55.8881 55.7911 2.3206 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-26T00:00:00.000 0 Wavefunction propyzamide CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.4840428 RMSD=8.282e-09 Dipole=0.7895192,1.9444081,0.5677219 Quadrupole=4.4164989,-2.973316,-1.4431829,6.0613394,1.4988259,-3.5393041 PG=C01[X(C12H11Cl2N1O1)] 0 -3.5744568253 -2.2774417347 0.7543552205 0 -2.7369202832 2.974665575 -0.3292837378 0 1.5087190837 -1.6313132117 -0.8610283368 0 2.0775081344 0.4195634137 -0.0512974311 0 3.5478932158 0.2937175753 -0.1815857427 0 4.1562462308 1.5892819858 0.3870741356 0 3.9447573432 0.1338763089 -1.6621183124 0 1.1858332973 -0.5365001911 -0.3975861729 0 -0.265550715 -0.1933309809 -0.1790636823 0 4.0292082962 -0.8551858485 0.6087843769 0 -0.7533680882 1.1084575711 -0.3218502028 0 -1.132862086 -1.2417542681 0.1373362169 0 -2.4784896817 -0.9651266439 0.3318676231 0 -2.1108814515 1.3397701017 -0.1319330187 0 -2.9956694381 0.3205920958 0.2015962267 0 4.4565674867 -1.7703129579 1.2620061957 0 1.7439358738 1.2209513395 0.4662037748 0 3.8011990134 2.4476786387 -0.189681274 0 3.8807193345 1.723776053 1.4361827811 0 5.2440126199 1.5479338132 0.3171044414 0 5.0324960305 0.0827862847 -1.7465487852 0 3.5156448747 -0.7717789761 -2.0884695485 0 3.5872707524 0.9994023041 -2.2255864229 0 -0.1023042614 1.9262050171 -0.6019714674 0 -0.7518477207 -2.2497901095 0.2310442515 0 -4.0488176539 0.5181377264 0.3493897064 0 4.8269432777 -2.5898063613 1.8347755297 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5745,-2.2774,.7544;-2.7369,2.9747,-.3293;1.5087,-1.6313,-.861;2.0775,.4196,-.0513;3.5479,.2937,-.1816;4.1562,1.5893,.3871;3.9448,.1339,-1.6621;1.1858,-.5365,-.3976;-.2656,-.1933,-.1791;4.0292,-.8552,.6088;-.7534,1.1085,-.3219;-1.1329,-1.2418,.1373;-2.4785,-.9651,.3319;-2.1109,1.3398,-.1319;-2.9957,.3206,.2016;4.4566,-1.7703,1.262;1.7439,1.221,.4662;3.8012,2.4477,-.1897;3.8807,1.7238,1.4362;5.244,1.5479,.3171;5.0325,.0828,-1.7465;3.5156,-.7718,-2.0885;3.5873,.9994,-2.2256;-.1023,1.9262,-.602;-.7518,-2.2498,.231;-4.0488,.5181,.3494;4.8269,-2.5898,1.8348; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octan #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 propyzamide CONF2 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 698 450 66 66 1213.3291211396 27 27 27 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 -0.0279719612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.427741 0.000000 5.372674 6.286752 0.000000 6.314081 5.457522 2.277121 0.000000 7.629857 6.834338 2.885415 1.481501 0.000000 8.651602 7.067404 4.351941 2.425193 1.540115 0.000000 8.257868 7.381825 3.113185 2.482535 1.541112 2.522325 0.000000 5.197904 5.265068 1.231929 1.352427 2.513015 3.736040 3.108071 0.000000 4.020404 4.020751 2.383464 2.425261 3.844422 4.801095 4.475847 1.507326 0.000000 7.736907 7.831234 3.019203 2.422773 1.475238 2.457787 2.478382 3.033006 4.416301 0.000000 4.536637 2.723466 3.593619 2.926027 4.379991 4.983782 4.981818 2.544037 1.397500 5.253096 0.000000 2.723003 4.535299 2.850691 3.619673 4.936482 6.004315 5.559911 2.481909 1.396971 5.197949 2.424534 0.000000 1.761196 4.003232 4.214812 4.777164 6.177832 7.109696 6.814829 3.760729 2.398712 6.514515 2.775454 1.387472 0.000000 4.001472 1.761748 4.739243 4.289043 5.754861 6.293530 6.361321 3.802537 2.399555 6.562560 1.390114 2.773679 2.379663 0.000000 2.718514 2.718987 5.022810 5.080441 6.554827 7.265939 7.188729 4.310289 2.804027 7.134225 2.433648 2.432099 1.391948 1.390257 0.000000 8.063017 8.763178 3.635438 3.490021 2.677661 3.484620 3.526810 3.869657 5.182852 1.202827 6.159493 5.725904 7.043330 7.399126 7.812310 0.000000 6.372369 4.877129 3.154724 1.010594 2.129238 2.441551 3.248862 2.036234 2.540591 3.090816 2.621109 3.801189 4.756665 3.902756 4.831617 4.115742 0.000000 8.810123 6.560808 4.726981 2.665241 2.168819 1.093412 2.746336 3.973498 4.849072 3.405650 4.749217 6.169588 7.166153 6.015272 7.132672 4.508698 2.483420 0.000000 8.488479 6.962381 4.707461 2.676778 2.184723 1.092993 3.483009 3.966607 4.845191 2.712505 4.994403 5.968029 6.992085 6.205298 7.125858 3.545504 2.399903 1.781514 0.000000 9.622374 8.133183 5.044604 3.381670 2.167619 1.090798 2.757707 4.617842 5.799437 2.708470 6.047312 6.962701 8.121129 7.371529 8.331391 3.538880 3.518478 1.774284 1.772520 0.000000 9.268486 8.410436 4.017373 3.423339 2.167406 2.754939 1.092206 4.123109 5.531957 2.726531 6.046320 6.581419 7.863386 7.430668 8.264579 3.580094 4.123872 3.087498 3.761545 2.539697 0.000000 7.785770 7.498343 2.504628 2.763622 2.184612 3.480416 1.089093 2.888333 4.275263 2.746977 4.988056 5.175298 6.467230 6.320164 6.988196 3.620510 3.692734 3.748579 4.334080 3.762328 1.774269 0.000000 8.420695 6.891518 3.619815 2.709821 2.162748 2.738190 1.092899 3.386367 4.522732 3.415913 4.741018 5.734618 6.869745 6.080146 7.048908 4.537654 3.269970 2.507624 3.744247 3.083984 1.777171 1.777924 0.000000 5.618373 2.848654 3.913878 2.706435 4.020657 4.384858 4.551380 2.786752 2.167472 5.125569 1.082157 3.412417 3.857215 2.144580 3.405184 6.158082 2.246549 3.959704 4.478786 5.437913 5.574444 4.751668 4.136188 0.000000 2.870843 5.616887 2.585594 3.900054 5.012730 6.233154 5.596787 2.661794 2.152602 4.994608 3.403457 1.081707 2.154488 3.855343 3.412106 5.331076 4.281388 6.555414 6.221114 7.097919 6.542967 5.077022 5.951490 4.307523 0.000000 2.864311 2.866392 6.080417 6.140206 7.618551 8.274772 8.251731 5.391828 3.885686 8.198037 3.414532 3.412475 2.160164 2.159247 1.081660 8.855024 5.836402 8.101635 8.093963 9.349771 9.330206 8.051592 8.072915 4.296826 4.306442 0.000000 8.476344 9.636313 4.381402 4.491433 3.743847 4.473305 4.519399 4.738901 5.977636 2.268996 7.033354 6.341752 7.633326 8.212364 8.504761 1.066214 5.089184 5.525109 4.434096 4.426982 4.473353 4.518471 5.559294 7.115446 5.814677 9.520757 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6479,-2.4784,-.1667;2.9291,2.9012,-.1145;-1.4724,-1.427,1.0752;-1.9464,.449,-.1254;-3.4239,.383,-.0389;-3.9698,1.5631,-.8643;-3.883,.5114,1.4266;-1.0985,-.4456,.4313;.3701,-.1822,.2171;-3.9088,-.882,-.6228;.8914,1.1119,.1371;1.2168,-1.2907,.1392;2.5768,-1.0858,-.0438;2.2617,1.2729,-.0324;3.1274,.1896,-.1317;-4.338,-1.8931,-1.113;-1.5686,1.1319,-.7674;-3.6116,2.5058,-.4418;-3.6495,1.4931,-1.907;-5.0602,1.5602,-.8359;-4.9743,.5017,1.4711;-3.4987,-.3082,2.0321;-3.5216,1.4586,1.8349;.2551,1.9821,.2317;.8092,-2.2896,.2175;4.1911,.3321,-.267;-4.7105,-2.7965,-1.5395; 0.6100003 0.2187242 0.1712555 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= 434 RedAO= T EigKep= 1.35D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 9.98D-07 NBFU= 432 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.48404275205 -1514.48404275 1 1.509696842302e+03 -5.995632266266e+03 1.758149800759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5993 269.57 0.0286 0.000 61 67 -0.13168 62 67 0.12183 64 67 -0.20010 65 67 0.31505 65 68 -0.11608 66 67 0.53240 -1514.31502182 2 Singlet-A 4.7392 261.61 0.0254 0.000 62 67 0.10532 63 68 -0.13036 64 67 -0.20578 65 67 0.47952 65 68 0.18932 66 67 -0.35765 3 Singlet-A 5.2402 236.60 0.1388 0.000 62 67 -0.10125 63 67 0.14279 64 67 0.57838 65 67 0.31714 66 68 0.12110 4 Singlet-A 5.3749 230.67 0.0035 0.000 63 67 0.57768 66 68 -0.36239 5 Singlet-A 5.5067 225.15 0.0011 0.000 61 67 -0.10821 62 67 0.64993 64 67 0.20318 65 67 -0.11053 6 Singlet-A 5.5516 223.33 0.0700 0.000 62 68 0.11479 63 67 0.25938 64 68 -0.24633 65 68 0.50607 66 67 0.10522 66 68 0.23140 7 Singlet-A 5.7645 215.08 0.1810 0.000 63 67 -0.12170 63 68 0.33097 64 68 0.41174 65 68 0.30966 66 68 -0.23832 66 69 0.13183 8 Singlet-A 5.7870 214.25 0.0059 0.000 61 67 0.65420 62 67 0.16867 64 67 -0.10627 9 Singlet-A 5.8202 213.02 0.1161 0.000 63 67 -0.10661 63 68 -0.20695 64 68 -0.29218 66 68 -0.27455 66 69 0.48817 10 Singlet-A 5.8551 211.75 0.2820 0.000 63 67 0.15476 63 68 0.13161 64 68 0.18448 65 68 -0.16648 65 69 -0.14536 66 68 0.36443 66 69 0.44632 PT4884.600S 2023-02-26T13:13:03.000 -101.56748 -101.56602 -19.10630 -14.35252 -10.29396 -10.25825 -10.25724 -10.25584 -10.21405 -10.20807 -10.20510 -10.20142 -10.18011 -10.17083 -10.16938 -10.16304 -9.48202 -9.48056 -7.24662 -7.24516 -7.23689 -7.23650 -7.23544 -7.23503 -1.05717 -0.94697 -0.92167 -0.88530 -0.84692 -0.81656 -0.77398 -0.75149 -0.74646 -0.70092 -0.67156 -0.63022 -0.61720 -0.59990 -0.55472 -0.53646 -0.51468 -0.51033 -0.49787 -0.46931 -0.46231 -0.45223 -0.44586 -0.43609 -0.42187 -0.41590 -0.40302 -0.39340 -0.38873 -0.38646 -0.38037 -0.37572 -0.36250 -0.33576 -0.33369 -0.32694 -0.29991 -0.28794 -0.28103 -0.27907 -0.26888 -0.26341 -0.06190 -0.04054 -0.01144 -0.00053 0.01004 0.01386 0.01738 0.02189 0.02288 0.02819 0.03307 0.03567 0.04091 0.04615 0.04951 0.05670 0.05826 0.06239 0.06723 0.07117 0.07418 0.08181 0.08706 0.08851 0.09646 0.09938 0.10133 0.10655 0.10972 0.11115 0.11410 0.11661 0.12518 0.12633 0.12898 0.13115 0.13819 0.14281 0.14371 0.15196 0.15878 0.16271 0.16643 0.17291 0.17669 0.18107 0.18438 0.18808 0.18932 0.19241 0.19640 0.19873 0.20409 0.20537 0.21304 0.21618 0.21888 0.22325 0.22787 0.23353 0.23561 0.23748 0.24536 0.25010 0.25339 0.25795 0.26215 0.26573 0.26901 0.27312 0.27643 0.27875 0.28867 0.29381 0.29897 0.30108 0.30378 0.31800 0.32101 0.32246 0.32636 0.32935 0.33617 0.34155 0.34978 0.36254 0.36592 0.38969 0.40300 0.42052 0.42877 0.43853 0.44008 0.44296 0.45482 0.45591 0.46215 0.46345 0.47115 0.48214 0.48706 0.50079 0.50507 0.52201 0.52453 0.53784 0.54356 0.54851 0.55937 0.56730 0.58298 0.58516 0.59280 0.60082 0.60742 0.61503 0.61984 0.62648 0.63750 0.64222 0.65028 0.65391 0.66320 0.66851 0.67078 0.68124 0.69477 0.69612 0.70497 0.71193 0.71652 0.72285 0.72711 0.73250 0.73297 0.74437 0.76428 0.76732 0.78043 0.80245 0.82261 0.83374 0.83495 0.84210 0.85003 0.85079 0.85682 0.86008 0.86069 0.86427 0.87221 0.88085 0.88622 0.89060 0.90577 0.92201 0.93299 0.93960 0.94606 0.95604 0.96305 0.96383 0.97098 0.98921 1.00380 1.01197 1.04091 1.05682 1.07487 1.09549 1.10109 1.11047 1.13755 1.14551 1.17024 1.17304 1.19040 1.19406 1.21666 1.22554 1.23397 1.23832 1.24218 1.25283 1.26222 1.28414 1.29643 1.31202 1.31877 1.34132 1.36372 1.38434 1.41188 1.44917 1.45094 1.46888 1.47816 1.49129 1.50512 1.51171 1.52269 1.52805 1.54322 1.55051 1.55759 1.57535 1.59211 1.60248 1.60419 1.61515 1.62287 1.65902 1.66160 1.67643 1.68973 1.69248 1.69877 1.71609 1.71923 1.73634 1.75426 1.77780 1.78151 1.80649 1.81551 1.83143 1.84906 1.89124 1.90238 1.91041 1.91191 1.91859 1.93465 1.94246 1.95978 1.96985 1.98027 1.98951 2.00127 2.01446 2.02264 2.04986 2.08853 2.09615 2.11888 2.15096 2.17853 2.18673 2.19292 2.25050 2.25584 2.26044 2.28270 2.28520 2.29425 2.32169 2.33154 2.39444 2.40343 2.40495 2.45155 2.45458 2.48462 2.49898 2.50487 2.51041 2.52542 2.53652 2.53820 2.55152 2.55745 2.57496 2.60641 2.61769 2.63970 2.64558 2.64823 2.66322 2.68431 2.71285 2.71749 2.73002 2.73606 2.73896 2.74625 2.75572 2.76700 2.77656 2.79628 2.80897 2.82328 2.84168 2.85807 2.88196 2.88989 2.92406 2.93748 2.94529 2.96191 2.97884 2.99895 3.01664 3.05842 3.06412 3.06759 3.13499 3.15455 3.17525 3.20472 3.21419 3.25232 3.26301 3.31374 3.34195 3.35818 3.36719 3.38513 3.48470 3.55741 3.58909 3.61107 3.65758 3.71678 3.79430 3.79978 3.80597 3.83250 3.83631 3.88190 3.93034 3.97523 4.10406 4.11108 4.21715 4.27866 4.30438 4.82172 4.82918 4.99826 5.10255 5.26955 5.77936 9.75707 9.78489 23.49044 23.55411 23.80306 23.85825 23.86095 23.92820 23.96927 23.99615 24.04650 24.04939 24.13749 25.13250 25.81787 25.82633 26.08361 26.16632 26.57931 26.59538 35.61128 50.02537 215.74568 215.77878 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.386389 0.379111 -0.399650 0.094559 -0.040776 -0.561934 -0.464270 -0.653389 0.130668 0.452858 -1.005240 -0.301551 0.579385 0.812231 -0.885493 -0.693771 0.334902 0.173845 0.179684 0.180323 0.165278 0.184369 0.164557 0.192108 0.189916 0.205430 0.200460 -0.00000 -1.7973 4.6301 -2.4221 5.5258 -102.8280 -109.9127 -111.5054 -8.0097 4.0086 4.3766 5.2540 -1.8307 -3.4234 -8.0097 4.0086 4.3766 -16.0494 -2.4092 -0.7396 -27.7825 18.5540 -10.4520 0.2485 4.8064 -15.0175 -14.4367 -5625.2531 -1815.1215 -401.2919 6.5301 5.1673 26.7914 36.3972 -8.5648 1.7887 -1225.5056 -1042.9468 -376.4914 55.8881 55.7911 2.3206 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-26T00:00:00.000 0 Electronic spectrum propyzamide CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.4840428 RMSD=6.554e-09 PG=C01 [X(C12H11Cl2N1O1)] 0 -3.5744568253 -2.2774417347 0.7543552205 0 -2.7369202832 2.974665575 -0.3292837378 0 1.5087190837 -1.6313132117 -0.8610283368 0 2.0775081344 0.4195634137 -0.0512974311 0 3.5478932158 0.2937175753 -0.1815857427 0 4.1562462308 1.5892819858 0.3870741356 0 3.9447573432 0.1338763089 -1.6621183124 0 1.1858332973 -0.5365001911 -0.3975861729 0 -0.265550715 -0.1933309809 -0.1790636823 0 4.0292082962 -0.8551858485 0.6087843769 0 -0.7533680882 1.1084575711 -0.3218502028 0 -1.132862086 -1.2417542681 0.1373362169 0 -2.4784896817 -0.9651266439 0.3318676231 0 -2.1108814515 1.3397701017 -0.1319330187 0 -2.9956694381 0.3205920958 0.2015962267 0 4.4565674867 -1.7703129579 1.2620061957 0 1.7439358738 1.2209513395 0.4662037748 0 3.8011990134 2.4476786387 -0.189681274 0 3.8807193345 1.723776053 1.4361827811 0 5.2440126199 1.5479338132 0.3171044414 0 5.0324960305 0.0827862847 -1.7465487852 0 3.5156448747 -0.7717789761 -2.0884695485 0 3.5872707524 0.9994023041 -2.2255864229 0 -0.1023042614 1.9262050171 -0.6019714674 0 -0.7518477207 -2.2497901095 0.2310442515 0 -4.0488176539 0.5181377264 0.3493897064 0 4.8269432777 -2.5898063613 1.8347755297 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5745,-2.2774,.7544;-2.7369,2.9747,-.3293;1.5087,-1.6313,-.861;2.0775,.4196,-.0513;3.5479,.2937,-.1816;4.1562,1.5893,.3871;3.9448,.1339,-1.6621;1.1858,-.5365,-.3976;-.2656,-.1933,-.1791;4.0292,-.8552,.6088;-.7534,1.1085,-.3219;-1.1329,-1.2418,.1373;-2.4785,-.9651,.3319;-2.1109,1.3398,-.1319;-2.9957,.3206,.2016;4.4566,-1.7703,1.262;1.7439,1.221,.4662;3.8012,2.4477,-.1897;3.8807,1.7238,1.4362;5.244,1.5479,.3171;5.0325,.0828,-1.7465;3.5156,-.7718,-2.0885;3.5873,.9994,-2.2256;-.1023,1.9262,-.602;-.7518,-2.2498,.231;-4.0488,.5181,.3494;4.8269,-2.5898,1.8348; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octan #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 propyzamide CONF2 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 739 A 739 1083 835 66 66 1213.3291211396 27 27 27 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 -0.0279719612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.427741 0.000000 5.372674 6.286752 0.000000 6.314081 5.457522 2.277121 0.000000 7.629857 6.834338 2.885415 1.481501 0.000000 8.651602 7.067404 4.351941 2.425193 1.540115 0.000000 8.257868 7.381825 3.113185 2.482535 1.541112 2.522325 0.000000 5.197904 5.265068 1.231929 1.352427 2.513015 3.736040 3.108071 0.000000 4.020404 4.020751 2.383464 2.425261 3.844422 4.801095 4.475847 1.507326 0.000000 7.736907 7.831234 3.019203 2.422773 1.475238 2.457787 2.478382 3.033006 4.416301 0.000000 4.536637 2.723466 3.593619 2.926027 4.379991 4.983782 4.981818 2.544037 1.397500 5.253096 0.000000 2.723003 4.535299 2.850691 3.619673 4.936482 6.004315 5.559911 2.481909 1.396971 5.197949 2.424534 0.000000 1.761196 4.003232 4.214812 4.777164 6.177832 7.109696 6.814829 3.760729 2.398712 6.514515 2.775454 1.387472 0.000000 4.001472 1.761748 4.739243 4.289043 5.754861 6.293530 6.361321 3.802537 2.399555 6.562560 1.390114 2.773679 2.379663 0.000000 2.718514 2.718987 5.022810 5.080441 6.554827 7.265939 7.188729 4.310289 2.804027 7.134225 2.433648 2.432099 1.391948 1.390257 0.000000 8.063017 8.763178 3.635438 3.490021 2.677661 3.484620 3.526810 3.869657 5.182852 1.202827 6.159493 5.725904 7.043330 7.399126 7.812310 0.000000 6.372369 4.877129 3.154724 1.010594 2.129238 2.441551 3.248862 2.036234 2.540591 3.090816 2.621109 3.801189 4.756665 3.902756 4.831617 4.115742 0.000000 8.810123 6.560808 4.726981 2.665241 2.168819 1.093412 2.746336 3.973498 4.849072 3.405650 4.749217 6.169588 7.166153 6.015272 7.132672 4.508698 2.483420 0.000000 8.488479 6.962381 4.707461 2.676778 2.184723 1.092993 3.483009 3.966607 4.845191 2.712505 4.994403 5.968029 6.992085 6.205298 7.125858 3.545504 2.399903 1.781514 0.000000 9.622374 8.133183 5.044604 3.381670 2.167619 1.090798 2.757707 4.617842 5.799437 2.708470 6.047312 6.962701 8.121129 7.371529 8.331391 3.538880 3.518478 1.774284 1.772520 0.000000 9.268486 8.410436 4.017373 3.423339 2.167406 2.754939 1.092206 4.123109 5.531957 2.726531 6.046320 6.581419 7.863386 7.430668 8.264579 3.580094 4.123872 3.087498 3.761545 2.539697 0.000000 7.785770 7.498343 2.504628 2.763622 2.184612 3.480416 1.089093 2.888333 4.275263 2.746977 4.988056 5.175298 6.467230 6.320164 6.988196 3.620510 3.692734 3.748579 4.334080 3.762328 1.774269 0.000000 8.420695 6.891518 3.619815 2.709821 2.162748 2.738190 1.092899 3.386367 4.522732 3.415913 4.741018 5.734618 6.869745 6.080146 7.048908 4.537654 3.269970 2.507624 3.744247 3.083984 1.777171 1.777924 0.000000 5.618373 2.848654 3.913878 2.706435 4.020657 4.384858 4.551380 2.786752 2.167472 5.125569 1.082157 3.412417 3.857215 2.144580 3.405184 6.158082 2.246549 3.959704 4.478786 5.437913 5.574444 4.751668 4.136188 0.000000 2.870843 5.616887 2.585594 3.900054 5.012730 6.233154 5.596787 2.661794 2.152602 4.994608 3.403457 1.081707 2.154488 3.855343 3.412106 5.331076 4.281388 6.555414 6.221114 7.097919 6.542967 5.077022 5.951490 4.307523 0.000000 2.864311 2.866392 6.080417 6.140206 7.618551 8.274772 8.251731 5.391828 3.885686 8.198037 3.414532 3.412475 2.160164 2.159247 1.081660 8.855024 5.836402 8.101635 8.093963 9.349771 9.330206 8.051592 8.072915 4.296826 4.306442 0.000000 8.476344 9.636313 4.381402 4.491433 3.743847 4.473305 4.519399 4.738901 5.977636 2.268996 7.033354 6.341752 7.633326 8.212364 8.504761 1.066214 5.089184 5.525109 4.434096 4.426982 4.473353 4.518471 5.559294 7.115446 5.814677 9.520757 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6479,-2.4784,-.1667;2.9291,2.9012,-.1145;-1.4724,-1.427,1.0752;-1.9464,.449,-.1254;-3.4239,.383,-.0389;-3.9698,1.5631,-.8643;-3.883,.5114,1.4266;-1.0985,-.4456,.4313;.3701,-.1822,.2171;-3.9088,-.882,-.6228;.8914,1.1119,.1371;1.2168,-1.2907,.1392;2.5768,-1.0858,-.0438;2.2617,1.2729,-.0324;3.1274,.1896,-.1317;-4.338,-1.8931,-1.113;-1.5686,1.1319,-.7674;-3.6116,2.5058,-.4418;-3.6495,1.4931,-1.907;-5.0602,1.5602,-.8359;-4.9743,.5017,1.4711;-3.4987,-.3082,2.0321;-3.5216,1.4586,1.8349;.2551,1.9821,.2317;.8092,-2.2896,.2175;4.1911,.3321,-.267;-4.7105,-2.7965,-1.5395; 0.6100003 0.2187242 0.1712555 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= 739 RedAO= T EigKep= 1.23D-06 NBF= 739 NBsUse= 736 1.00D-06 EigRej= 9.28D-07 NBFU= 736 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= 822 822 822 822 822 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.48755840396 -1514.53383178400 -0.046273380040 -1514.53376296504 0.000068818956 -1514.53412466618 -0.000361701138 -1514.53415880445 -0.000034138268 -1514.53416178220 -0.000002977749 -1514.53416247435 -0.000000692157 -1514.53416249045 -0.000000016099 -1514.53416249795 -0.000000007500 -1514.53416249819 -0.000000000235 -1514.53416249813 0.000000000054 -1514.53416249825 -0.000000000114 -1514.53416250 12 1.509475890365e+03 -5.995720189510e+03 1.758408556194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323212084 LenY= 11322514024 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. PT4349.900S 2023-02-26T13:22:08.000 -101.56536 -101.56394 -19.10507 -14.35111 -10.29088 -10.25606 -10.25508 -10.25433 -10.21235 -10.20592 -10.20321 -10.19955 -10.17993 -10.16943 -10.16922 -10.16171 -9.48006 -9.47865 -7.24393 -7.24252 -7.23532 -7.23492 -7.23392 -7.23350 -1.05338 -0.94467 -0.91847 -0.88196 -0.84442 -0.81476 -0.77170 -0.74930 -0.74452 -0.70016 -0.66954 -0.62861 -0.61518 -0.59785 -0.55276 -0.53494 -0.51260 -0.50843 -0.49611 -0.46776 -0.46077 -0.44998 -0.44436 -0.43504 -0.42102 -0.41506 -0.40144 -0.39228 -0.38730 -0.38514 -0.37972 -0.37524 -0.36204 -0.33493 -0.33311 -0.32606 -0.29933 -0.28744 -0.28048 -0.27851 -0.26818 -0.26259 -0.06192 -0.04151 -0.01378 -0.00135 0.00920 0.01269 0.01646 0.02083 0.02160 0.02754 0.03188 0.03473 0.03871 0.04494 0.04891 0.05555 0.05614 0.06130 0.06606 0.06909 0.07278 0.08029 0.08522 0.08691 0.09571 0.09741 0.09890 0.10393 0.10728 0.10913 0.11204 0.11379 0.12258 0.12480 0.12631 0.12876 0.13656 0.14013 0.14150 0.14792 0.15361 0.16101 0.16196 0.16942 0.17552 0.17638 0.17875 0.18085 0.18453 0.18568 0.18993 0.19459 0.19831 0.20116 0.20581 0.20754 0.21026 0.21386 0.22224 0.22237 0.22553 0.23077 0.23774 0.23882 0.24294 0.24775 0.25011 0.25668 0.25804 0.26313 0.26585 0.26895 0.27052 0.27124 0.28211 0.28461 0.28751 0.29027 0.29419 0.29662 0.30015 0.30527 0.31265 0.31761 0.32188 0.32520 0.33129 0.33691 0.34666 0.35045 0.35173 0.35788 0.35963 0.36594 0.36931 0.38195 0.38822 0.39175 0.39372 0.40009 0.40379 0.40906 0.41274 0.41360 0.42226 0.42353 0.42866 0.43390 0.43603 0.44147 0.44663 0.45327 0.45632 0.45953 0.46138 0.47219 0.47717 0.47944 0.48287 0.50086 0.50263 0.50382 0.51009 0.51456 0.52074 0.53012 0.53596 0.54168 0.54336 0.55032 0.55678 0.56057 0.56280 0.56885 0.57219 0.57512 0.57833 0.58092 0.58385 0.59295 0.59772 0.60080 0.60788 0.61302 0.61533 0.61654 0.62346 0.63125 0.63506 0.64158 0.64638 0.65373 0.66042 0.66373 0.67405 0.67548 0.67968 0.68938 0.69630 0.69937 0.70648 0.71135 0.71925 0.72138 0.73296 0.73407 0.74406 0.75654 0.76615 0.77738 0.78187 0.78876 0.79136 0.79591 0.80301 0.81820 0.82520 0.83564 0.84999 0.85247 0.85805 0.86903 0.87196 0.87655 0.88317 0.89216 0.89899 0.90595 0.91288 0.92414 0.93772 0.94610 0.94896 0.96299 0.96450 0.97193 0.97676 0.97941 0.99464 1.00932 1.02034 1.03083 1.04412 1.04865 1.05063 1.07057 1.07526 1.07981 1.08666 1.08786 1.10328 1.10997 1.11881 1.12226 1.12548 1.12840 1.13389 1.14572 1.15188 1.15775 1.15952 1.16462 1.16864 1.17527 1.17586 1.18459 1.19057 1.19398 1.20169 1.20599 1.21311 1.22073 1.22428 1.23165 1.23786 1.24271 1.24617 1.25213 1.25672 1.26777 1.27540 1.27804 1.28052 1.28751 1.28853 1.30304 1.30752 1.31485 1.31566 1.31766 1.33151 1.33621 1.34382 1.35358 1.35442 1.36346 1.37430 1.38434 1.39375 1.39765 1.40561 1.41577 1.42652 1.43485 1.44237 1.44753 1.45279 1.46045 1.46877 1.48310 1.48981 1.49662 1.50163 1.51117 1.52668 1.54034 1.54275 1.54728 1.55489 1.56599 1.57402 1.58535 1.59826 1.61291 1.62450 1.62676 1.63555 1.63605 1.65008 1.65462 1.66290 1.67687 1.69072 1.70955 1.74452 1.75245 1.76619 1.77323 1.78231 1.79095 1.80028 1.80675 1.81435 1.83391 1.85139 1.85946 1.86944 1.87673 1.89009 1.89643 1.90794 1.91754 1.93340 1.93697 1.96501 1.96563 1.98232 1.99264 1.99547 2.01998 2.03017 2.04390 2.05771 2.06774 2.08018 2.09446 2.09661 2.10215 2.12061 2.12874 2.13227 2.14524 2.14794 2.16843 2.18378 2.19277 2.20417 2.20897 2.21002 2.22221 2.23062 2.24017 2.25909 2.26429 2.27354 2.27453 2.30685 2.31779 2.33500 2.36210 2.37289 2.39550 2.39793 2.40399 2.42580 2.44527 2.45490 2.46105 2.50048 2.51670 2.53236 2.54338 2.55932 2.56732 2.57512 2.60743 2.62530 2.63223 2.65207 2.67429 2.69276 2.72489 2.74071 2.75139 2.76263 2.78371 2.79523 2.80297 2.81008 2.81232 2.82096 2.82713 2.84098 2.84758 2.85153 2.85866 2.86593 2.87437 2.88143 2.88522 2.89848 2.90899 2.91818 2.92151 2.93015 2.93714 2.94191 2.95011 2.95652 2.96020 2.97599 2.98839 2.99625 3.02186 3.03373 3.04245 3.05135 3.06062 3.07182 3.08475 3.08862 3.11132 3.13136 3.13417 3.14115 3.15737 3.17011 3.18040 3.18495 3.19808 3.20222 3.20886 3.23251 3.23757 3.25196 3.25710 3.26630 3.28245 3.29461 3.30119 3.31816 3.32540 3.34016 3.36005 3.36524 3.37574 3.38805 3.39743 3.40868 3.42975 3.43340 3.45158 3.45912 3.47486 3.48422 3.49751 3.51781 3.52752 3.55456 3.57550 3.59663 3.60011 3.61787 3.63155 3.66215 3.67727 3.68354 3.71377 3.71755 3.73021 3.73512 3.74758 3.77144 3.79530 3.80995 3.82094 3.83125 3.84302 3.86706 3.87421 3.89036 3.89970 3.91783 3.92865 3.95503 3.96130 3.99445 4.02008 4.02638 4.04914 4.08100 4.11040 4.13022 4.14217 4.15341 4.17425 4.21082 4.21718 4.24712 4.25224 4.25413 4.26882 4.29889 4.31146 4.31983 4.32191 4.33151 4.33756 4.34398 4.34906 4.36093 4.37001 4.37786 4.38489 4.42661 4.44115 4.44809 4.47241 4.48655 4.51866 4.53920 4.54106 4.55841 4.57490 4.58716 4.59748 4.60785 4.61289 4.62360 4.64180 4.66421 4.66899 4.68370 4.73678 4.76585 4.77826 4.80293 4.84624 4.88519 4.89859 4.94300 4.96531 4.98621 5.00679 5.12295 5.14731 5.15213 5.15638 5.18250 5.19659 5.20305 5.23992 5.24414 5.25392 5.26537 5.37272 5.39266 5.40010 5.44071 5.45886 5.52393 5.58199 5.60416 5.61621 5.66805 5.72803 5.75545 5.78504 5.80430 5.81381 5.83040 5.84760 5.87759 5.89145 5.89888 5.92021 5.95866 5.97314 6.02484 6.15120 6.29133 6.35047 6.38337 6.52368 6.80199 6.95794 7.03054 7.04088 7.09772 7.10649 7.12814 7.13480 7.16983 7.18723 7.19478 7.21502 7.25525 7.26335 7.26770 7.27176 7.29259 7.31562 7.33962 7.35522 7.36432 7.38812 7.41958 7.42052 7.42624 7.43250 7.45106 7.49952 7.52807 7.57848 7.59665 7.62064 7.63184 7.64062 7.66973 7.70222 7.72490 7.79059 7.83084 7.83920 7.87956 7.90821 7.91839 7.95091 7.95829 7.97264 8.01012 8.10054 8.11553 8.22524 8.24812 8.25844 8.27905 8.29645 8.39221 8.43674 8.48367 8.58555 8.69623 8.76268 8.82333 9.35389 10.01640 10.01674 10.41481 10.64180 10.86657 11.20354 11.40725 14.44347 14.47723 14.68159 14.85119 15.09701 23.98889 24.01271 24.36872 24.40789 24.63846 24.90227 24.96973 25.17684 25.35893 25.38363 25.77220 26.01208 26.06509 26.97323 27.04513 27.16914 28.09528 28.19861 36.16735 50.44810 216.01632 216.03197 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 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H -0.301101 -0.312366 -0.838285 -0.604438 -0.312072 -0.397779 -0.300771 0.549683 1.009410 0.069515 -1.003068 -0.891420 1.123492 1.285367 -1.111952 -0.031299 0.273086 0.171685 0.175486 0.169633 0.165792 0.180580 0.153709 0.173187 0.176649 0.172064 0.255216 -0.00000 -1.7771 4.5899 -2.3756 5.4652 -102.9105 -109.7118 -111.0723 -7.9876 3.9508 4.3251 4.9877 -1.8136 -3.1741 -7.9876 3.9508 4.3251 -14.5539 -2.6607 -0.6175 -27.7584 18.7003 -9.9398 0.8707 4.8063 -14.7764 -14.2141 -5625.8990 -1813.6080 -400.3683 6.0188 4.3826 26.2694 35.8820 -8.8988 1.5303 -1225.0716 -1040.5836 -375.2062 54.9024 55.3701 2.1000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-26T00:00:00.000 0 Single Point propyzamide CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.5341625 RMSD=5.789e-09 Dipole=0.7804406,1.9257112,0.5530466 Quadrupole=4.2148703,-2.9394282,-1.275442,6.046972,1.4760475,-3.4703763 PG=C01 [X(C12H11Cl2N1O1)] 0 -3.5744568253 -2.2774417347 0.7543552205 0 -2.7369202832 2.974665575 -0.3292837378 0 1.5087190837 -1.6313132117 -0.8610283368 0 2.0775081344 0.4195634137 -0.0512974311 0 3.5478932158 0.2937175753 -0.1815857427 0 4.1562462308 1.5892819858 0.3870741356 0 3.9447573432 0.1338763089 -1.6621183124 0 1.1858332973 -0.5365001911 -0.3975861729 0 -0.265550715 -0.1933309809 -0.1790636823 0 4.0292082962 -0.8551858485 0.6087843769 0 -0.7533680882 1.1084575711 -0.3218502028 0 -1.132862086 -1.2417542681 0.1373362169 0 -2.4784896817 -0.9651266439 0.3318676231 0 -2.1108814515 1.3397701017 -0.1319330187 0 -2.9956694381 0.3205920958 0.2015962267 0 4.4565674867 -1.7703129579 1.2620061957 0 1.7439358738 1.2209513395 0.4662037748 0 3.8011990134 2.4476786387 -0.189681274 0 3.8807193345 1.723776053 1.4361827811 0 5.2440126199 1.5479338132 0.3171044414 0 5.0324960305 0.0827862847 -1.7465487852 0 3.5156448747 -0.7717789761 -2.0884695485 0 3.5872707524 0.9994023041 -2.2255864229 0 -0.1023042614 1.9262050171 -0.6019714674 0 -0.7518477207 -2.2497901095 0.2310442515 0 -4.0488176539 0.5181377264 0.3493897064 0 4.8269432777 -2.5898063613 1.8347755297