Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization pethoxamid CONF368 octanol EM64L-G16RevC.01 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 79 79 580 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C16H22ClNO2)] C1[X(C16H22ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 273.62969999999984 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1835,3.8327,1.2003;-3.0693,-1.2618,.2487;-1.673,1.3835,1.7441;-.428,.0067,.4535;.4744,-.1993,-.63;-.8638,-1.1907,1.1617;.0942,-.0053,-1.9037;1.8147,-.669,-.2047;-1.8856,-2.001,.3974;-.8592,1.2267,.8528;-1.3007,.3635,-2.3007;1.036,-.1006,-3.0645;2.4787,-.0296,.8441;2.4158,-1.7828,-.7908;-.2673,2.42,.1145;-4.0338,-1.9265,-.5376;3.7223,-.471,1.2692;3.6581,-2.2283,-.3622;4.3183,-1.571,.6663;-5.2434,-1.0379,-.7028;-1.2501,-.9106,2.1401;.0091,-1.8244,1.3336;-1.4779,-2.2932,-.5814;-2.0665,-2.9323,.9531;-2.0267,.2923,-1.4954;-1.3315,1.3812,-2.6993;-1.6346,-.2879,-3.1126;.8839,.7522,-3.7303;2.086,-.1208,-2.7824;.8289,-.9939,-3.6593;2.0266,.8251,1.3337;1.8991,-2.3205,-1.5762;.734,2.2413,-.2664;-.9072,2.6917,-.7255;-4.3237,-2.8753,-.065;-3.6157,-2.1805,-1.5218;4.2269,.0452,2.0759;4.1041,-3.0993,-.8253;5.2861,-1.9195,1.0034;-5.9994,-1.5521,-1.2967;-4.9916,-.1091,-1.2172;-5.6909,-.7869,.2599; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369973/Gau-20463.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369973/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pethoxamid/ #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 pethoxamid CONF368 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 15 9 16 10 5 6 10 7 8 9 21 22 11 12 13 14 23 24 15 25 26 27 28 29 30 17 31 18 32 33 34 20 35 36 19 37 19 38 39 40 41 42 1.7837 1.4034 1.4108 1.2171 1.4251 1.4579 1.3541 1.3433 1.4825 1.5116 1.0885 1.0923 1.4964 1.4979 1.3963 1.3948 1.0998 1.0995 1.523 1.0866 1.0934 1.0931 1.0926 1.0874 1.093 1.3864 1.0838 1.3876 1.0829 1.0861 1.0904 1.5099 1.0989 1.0991 1.3888 1.0825 1.3877 1.0826 1.0825 1.0903 1.0912 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 5 5 6 4 4 7 4 4 4 9 9 21 5 5 11 5 5 13 2 2 2 6 6 23 3 3 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 17 8 8 18 1 1 1 10 10 33 2 2 2 20 20 35 13 13 19 14 14 19 17 17 18 16 16 16 40 40 41 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 6 10 10 7 8 8 9 21 22 21 22 22 11 12 12 13 14 14 6 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 39 39 40 41 42 41 42 42 112.8035 116.0947 123.7879 120.1042 121.3867 113.5889 125.0054 113.3745 109.3477 108.3086 110.6425 107.9859 106.9449 123.4336 123.2065 113.34 120.0255 121.4675 118.4466 109.9607 110.9927 111.1574 109.9858 108.0428 106.608 123.024 120.9241 116.0517 114.204 110.6316 109.5653 108.1991 107.9019 105.9805 109.5738 114.0327 110.7715 107.8758 106.2598 107.997 120.7362 120.1326 119.1305 120.8239 119.7109 119.4528 110.1023 107.4848 107.4049 113.5416 109.9141 108.1775 109.3541 110.3296 110.3592 110.11 110.0492 106.61 120.2671 119.6551 120.0777 120.1848 119.6721 120.1382 119.5218 120.2274 120.2476 109.7276 111.5734 111.5622 107.7292 107.7462 108.3501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 16 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 5 5 5 11 11 11 5 5 14 14 5 5 13 13 3 3 3 4 4 4 8 8 31 31 8 8 32 32 2 2 2 35 35 35 36 36 36 13 13 37 37 14 14 38 38 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 6 23 24 20 35 36 7 8 7 8 9 21 22 9 21 22 3 15 3 15 11 12 11 12 13 14 13 14 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 28 29 30 28 29 30 17 31 17 31 18 32 18 32 1 33 34 1 33 34 19 37 19 37 19 38 19 38 40 41 42 40 41 42 40 41 42 18 39 18 39 17 39 17 39 175.8726 53.9451 -64.5299 -177.2532 61.4973 -56.0606 110.2663 -68.2216 -71.0631 110.449 -75.356 160.671 44.4681 105.9211 -18.0519 -134.2548 176.8466 -2.9758 -4.5334 175.6441 -3.424 174.8434 174.8842 -6.8484 -47.4653 129.6663 134.1106 -48.7578 -64.7922 57.7322 173.7301 58.4722 -179.0034 -63.0055 175.1999 -62.2757 53.7222 -10.2475 112.1051 -131.4068 171.3313 -66.3161 50.172 -133.8769 -12.8623 109.2068 44.5484 165.563 -72.3679 178.8738 -1.4397 1.6563 -178.6573 -178.5749 0.1392 -1.3993 177.3148 30.6452 151.2055 -87.4784 -149.5283 -28.968 92.348 -0.8687 179.2517 179.4418 -0.4378 0.3522 179.5452 -178.3653 0.8278 -179.1159 61.5659 -59.7835 -57.7335 -177.0518 61.5988 59.5037 -59.8146 178.836 -0.2119 -179.5567 179.6673 0.3225 0.4683 179.813 -178.7209 0.6237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 600 A 580 A 913 600 1761.6814142982 42 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= 580 RedAO= T EigKep= 1.43D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.34D-07 NBFU= 577 Berny optimization. local minimum Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00398 0.00634 0.00683 0.00782 0.00944 0.01235 0.01271 0.01565 0.01605 0.01673 0.01865 0.02122 0.02136 0.02211 0.02228 0.02241 0.02245 0.02253 0.02256 0.02265 0.02470 0.03244 0.04277 0.04495 0.05314 0.05390 0.05678 0.05765 0.05829 0.05862 0.06035 0.06747 0.06891 0.06977 0.07438 0.07504 0.07557 0.08572 0.09596 0.11305 0.11345 0.12972 0.13717 0.13728 0.15558 0.15830 0.15950 0.15982 0.15999 0.15999 0.16000 0.16001 0.16002 0.16004 0.16024 0.16070 0.16136 0.16141 0.16248 0.16321 0.21915 0.21988 0.22007 0.22188 0.23272 0.23475 0.23823 0.24358 0.24736 0.25062 0.25246 0.25465 0.25891 0.27911 0.28678 0.30949 0.31350 0.32341 0.32688 0.33362 0.33432 0.33671 0.33771 0.33791 0.33871 0.34412 0.34449 0.34481 0.34529 0.34590 0.34681 0.34714 0.34771 0.34876 0.34986 0.35077 0.35199 0.35317 0.35546 0.35683 0.35692 0.35700 0.35751 0.36824 0.39471 0.40432 0.41974 0.43036 0.43673 0.44769 0.46824 0.47327 0.47611 0.47683 0.50028 0.53474 0.58966 0.64031 0.95954 -3.30262637e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.42725 2.68714 2.70041 2.32295 2.72889 2.78322 2.57032 2.54958 2.81397 2.86782 2.05690 2.06600 2.84360 2.84592 2.65355 2.65060 2.07691 2.07760 2.89351 2.05663 2.07227 2.07119 2.07032 2.05836 2.07140 2.63164 2.04905 2.63348 2.04753 2.05027 2.05860 2.86313 2.07798 2.07800 2.63739 2.04975 2.63569 2.04990 2.04945 2.06724 2.06665 2.06652 1.97593 2.03320 2.15598 2.09354 2.10444 1.97900 2.19968 1.96550 1.89348 1.88624 1.92438 1.90032 1.89227 2.14723 2.15222 1.98323 2.09379 2.12296 2.06560 1.90304 1.92277 1.92915 1.92548 1.90100 1.88233 2.15186 2.11643 2.01479 1.98248 1.92456 1.90689 1.89743 1.89482 1.85299 1.90557 1.98229 1.93211 1.89043 1.85911 1.88989 2.10836 2.09129 2.08354 2.10900 2.08623 2.08779 1.94724 1.86178 1.86033 1.97283 1.90742 1.91043 1.89361 1.91367 1.91014 1.93423 1.93393 1.87823 2.09869 2.08836 2.09613 2.09832 2.08852 2.09629 2.08593 2.09829 2.09889 1.92092 1.93257 1.93264 1.89200 1.89179 1.89283 3.01090 0.89548 -1.18310 -3.13468 1.03388 -1.02254 1.89239 -1.23725 -1.28192 1.87163 -1.30145 2.84666 0.79835 1.87161 -0.26346 -2.31177 3.12680 0.00125 -0.04858 3.10905 -0.07496 3.03042 3.05307 -0.12474 -0.76248 2.33445 2.39184 -0.79442 -1.15439 0.95938 3.02226 0.96318 3.07694 -1.14336 3.03712 -1.13230 0.93058 -0.15948 1.97520 -2.27775 3.01514 -1.13337 0.89687 -2.34970 -0.23813 1.89224 0.75876 2.87033 -1.28249 3.13154 -0.00943 0.03316 -3.10781 -3.12667 -0.00454 -0.02905 3.09308 0.51806 2.61627 -1.53477 -2.63922 -0.54101 1.59113 -0.01583 3.12971 3.12514 -0.01250 0.00758 3.13688 -3.11453 0.01477 3.13845 1.04688 -1.05338 -1.04282 -3.13439 1.04853 1.04106 -1.05051 3.13241 -0.00635 -3.13566 3.13128 0.00197 0.01045 3.13975 -3.11879 0.01051 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00007 -0.00005 0.00006 -0.00007 0.00005 0.00003 -0.00012 0.00008 -0.00007 -0.00024 -0.00027 -0.00028 -0.00032 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 0.00003 0.00004 0.00004 0.00016 0.00017 0.00017 0.00010 0.00008 0.00011 -0.00003 -0.00005 -0.00002 -0.00001 -0.00005 0.00003 -0.00002 0.00001 -0.00005 -0.00003 -0.00008 0.00017 0.00018 0.00023 0.00006 0.00007 0.00012 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00006 0.00006 0.00005 0.00006 0.00004 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 3.42731 2.68715 2.70042 2.32296 2.72891 2.78323 2.57030 2.54960 2.81394 2.86782 2.05690 2.06600 2.84360 2.84592 2.65356 2.65061 2.07690 2.07759 2.89350 2.05663 2.07227 2.07119 2.07032 2.05836 2.07140 2.63164 2.04905 2.63347 2.04753 2.05027 2.05861 2.86312 2.07798 2.07800 2.63739 2.04975 2.63570 2.04990 2.04945 2.06724 2.06665 2.06652 1.97592 2.03319 2.15601 2.09353 2.10443 1.97898 2.19971 1.96552 1.89347 1.88623 1.92438 1.90033 1.89226 2.14725 2.15225 1.98319 2.09376 2.12300 2.06559 1.90302 1.92278 1.92915 1.92547 1.90103 1.88232 2.15186 2.11637 2.01484 1.98251 1.92455 1.90689 1.89743 1.89479 1.85299 1.90557 1.98232 1.93211 1.89041 1.85910 1.88989 2.10836 2.09130 2.08352 2.10901 2.08624 2.08777 1.94721 1.86178 1.86031 1.97289 1.90740 1.91045 1.89360 1.91366 1.91013 1.93423 1.93394 1.87824 2.09869 2.08836 2.09613 2.09832 2.08852 2.09628 2.08593 2.09830 2.09889 1.92091 1.93258 1.93265 1.89200 1.89178 1.89283 3.01097 0.89557 -1.18300 -3.13462 1.03393 -1.02248 1.89245 -1.23723 -1.28187 1.87164 -1.30156 2.84655 0.79827 1.87152 -0.26356 -2.31184 3.12675 0.00131 -0.04865 3.10910 -0.07493 3.03031 3.05314 -0.12481 -0.76271 2.33417 2.39156 -0.79474 -1.15442 0.95934 3.02223 0.96315 3.07691 -1.14339 3.03707 -1.13235 0.93054 -0.15945 1.97524 -2.27771 3.01530 -1.13320 0.89704 -2.34960 -0.23804 1.89235 0.75872 2.87028 -1.28251 3.13153 -0.00948 0.03319 -3.10782 -3.12666 -0.00459 -0.02908 3.09300 0.51823 2.61645 -1.53454 -2.63916 -0.54094 1.59125 -0.01584 3.12970 3.12517 -0.01247 0.00759 3.13688 -3.11446 0.01482 3.13850 1.04693 -1.05334 -1.04277 -3.13434 1.04857 1.04112 -1.05045 3.13246 -0.00636 -3.13565 3.13127 0.00198 0.01046 3.13974 -3.11877 0.01051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.000941 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.621398e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 15 9 16 10 5 6 10 7 8 9 21 22 11 12 13 14 23 24 15 25 26 27 28 29 30 17 31 18 32 33 34 20 35 36 19 37 19 38 39 40 41 42 1.8136 1.422 1.429 1.2293 1.4441 1.4728 1.3602 1.3492 1.4891 1.5176 1.0885 1.0933 1.5048 1.506 1.4042 1.4026 1.0991 1.0994 1.5312 1.0883 1.0966 1.096 1.0956 1.0892 1.0961 1.3926 1.0843 1.3936 1.0835 1.085 1.0894 1.5151 1.0996 1.0996 1.3956 1.0847 1.3947 1.0848 1.0845 1.0939 1.0936 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 5 5 6 4 4 7 4 4 4 9 9 21 5 5 11 5 5 13 2 2 2 6 6 23 3 3 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 17 8 8 18 1 1 1 10 10 33 2 2 2 20 20 35 13 13 19 14 14 19 17 17 18 16 16 16 40 40 41 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 6 10 10 7 8 8 9 21 22 21 22 22 11 12 12 13 14 14 6 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 39 39 40 41 42 41 42 42 113.2123 116.494 123.5288 119.9508 120.5756 113.3881 126.0323 112.6149 108.4883 108.0734 110.2589 108.8802 108.4193 123.0274 123.3129 113.631 119.9652 121.6366 118.3503 109.0359 110.1666 110.5324 110.322 108.9193 107.8494 123.2923 121.2625 115.4387 113.5876 110.2694 109.2565 108.7148 108.565 106.1682 109.1814 113.5769 110.7016 108.3136 106.519 108.2827 120.8001 119.8221 119.3778 120.8369 119.5324 119.6214 111.5685 106.6722 106.5891 113.0348 109.2872 109.4595 108.4956 109.645 109.4427 110.823 110.8063 107.6148 120.246 119.6544 120.0992 120.2247 119.6632 120.1083 119.5152 120.2234 120.2577 110.0604 110.7279 110.7324 108.4039 108.3915 108.4512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 16 16 16 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 5 5 5 11 11 11 5 5 14 14 5 5 13 13 3 3 3 4 4 4 8 8 31 31 8 8 32 32 2 2 2 35 35 35 36 36 36 13 13 37 37 14 14 38 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 9 9 9 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 6 23 24 20 35 36 7 8 7 8 9 21 22 9 21 22 3 15 3 15 11 12 11 12 13 14 13 14 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 28 29 30 28 29 30 17 31 17 31 18 32 18 32 1 33 34 1 33 34 19 37 19 37 19 38 19 38 40 41 42 40 41 42 40 41 42 18 39 18 39 17 39 17 172.5119 51.3071 -67.7865 -179.6039 59.2368 -58.5873 108.426 -70.8891 -73.4484 107.2365 -74.5678 163.1015 45.742 107.2355 -15.0952 -132.4546 179.1526 0.0719 -2.7835 178.1357 -4.2948 173.6304 174.9278 -7.147 -43.6867 133.7539 137.0425 -45.517 -66.1416 54.9683 173.1629 55.1859 176.2958 -65.5096 174.014 -64.876 53.3185 -9.1378 113.1704 -130.5056 172.7547 -64.9371 51.3869 -134.6279 -13.6436 108.4174 43.4735 164.4577 -73.4812 179.4241 -0.5402 1.9001 -178.0642 -179.1449 -0.2602 -1.6644 177.2203 29.6828 149.9014 -87.9361 -151.2161 -30.9975 91.165 -0.9071 179.3191 179.0574 -0.7164 0.4343 179.7298 -178.4494 0.8461 179.8199 59.9817 -60.3544 -59.7493 -179.5876 60.0763 59.6483 -60.1899 179.474 -0.3639 -179.6599 179.4089 0.1129 0.5987 179.8945 -178.6936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0490843336 PCM SMD-Coulomb. 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2.485533 2.485402 0.000000 8.255009 3.342186 6.067523 6.033170 6.643531 5.728085 6.262512 7.981166 4.515742 6.201711 5.039778 7.346639 8.878569 8.559626 7.022340 2.151571 10.154495 9.876224 10.612392 1.093934 5.883488 6.613759 4.664738 4.793385 4.278190 5.487060 4.767486 7.527052 8.313436 7.241860 8.707765 8.109289 7.705882 6.498160 2.500429 2.499542 10.900112 10.430715 11.649636 0.000000 6.551129 2.654085 4.617649 4.814201 5.500733 4.851005 5.139278 6.926675 3.990426 4.729162 3.848471 6.333564 7.707887 7.716152 5.398338 2.159735 9.052924 9.059898 9.665820 1.093626 4.979031 5.860994 4.213125 4.614876 2.979666 4.125786 3.899386 6.420918 7.268649 6.470379 7.408223 7.415855 6.158343 4.818785 3.076232 2.512820 9.734976 9.743879 10.731987 1.774295 0.000000 7.328388 2.657067 4.875242 5.348148 6.297294 4.925403 6.246444 7.577415 3.996612 5.309763 5.189657 7.562741 8.237509 8.355020 6.324505 2.159738 9.506840 9.607899 10.136994 1.093557 4.776195 5.892724 4.545907 4.239354 4.192522 5.652524 5.276908 7.829206 8.411237 7.662310 7.909660 8.116409 7.138523 5.981919 2.512375 3.076067 10.122111 10.286261 11.156638 1.774100 1.774517 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0476,4.0586,.2863;2.8937,-1.0612,-.922;1.4152,1.9588,-1.336;.2559,.1791,-.5082;-.5973,-.4025,.5014;.6361,-.6954,-1.6306;-.1114,-.6937,1.7259;-1.9911,-.638,.0332;1.6781,-1.7271,-1.2394;.6767,1.4723,-.4822;1.3385,-.5292,2.0934;-.9728,-1.1701,2.8657;-2.6546,.346,-.7173;-2.6542,-1.8498,.2768;.185,2.3002,.7083;3.8876,-1.932,-.3781;-3.9539,.1391,-1.174;-3.9525,-2.0589,-.1843;-4.6101,-1.0631,-.9062;5.1264,-1.1155,-.0715;1.008,-.0731,-2.4424;-.2624,-1.2136,-1.9762;1.3304,-2.3127,-.3768;1.8263,-2.4204,-2.0797;1.9806,-.3066,1.2434;1.4534,.2666,2.8391;1.697,-1.4485,2.5703;-.7012,-.623,3.7752;-2.0396,-1.0358,2.6912;-.7891,-2.2306,3.0733;-2.1524,1.2792,-.9466;-2.1432,-2.6394,.8148;-.7903,1.9892,1.0678;.9096,2.2305,1.5188;4.1143,-2.7304,-1.0995;3.498,-2.408,.5334;-4.4529,.9163,-1.7428;-4.4457,-3.0051,.0111;-5.6199,-1.2259,-1.2668;5.9047,-1.7582,.3502;4.9009,-.3266,.6515;5.5182,-.6503,-.9804; 0.3463287 0.2273566 0.1763039 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= 596 596 596 596 596 MxSgAt= 42 MxSgA2= 42. 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= 580 RedAO= T EigKep= 1.45D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.80D-07 NBFU= 577 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= 595 594 595 595 595 MxSgAt= 42 MxSgA2= 42. 1 -1.09942528e+00 -3.10182485e+00 1.66874516e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001955113 0.011149109 0.004886526 -0.001523846 0.007803472 0.002392521 -0.012579494 0.001609800 0.013653001 -0.001172449 0.001036195 0.000904941 0.005110796 -0.001179929 -0.004606869 -0.000003028 -0.005536062 0.007236324 -0.001146518 0.000289744 -0.002085811 -0.001373431 0.000670058 -0.000417268 0.008408616 -0.007473187 0.001061282 0.006215153 -0.001220870 -0.008512428 -0.004666637 0.000323863 -0.000010447 0.003472716 0.000336350 -0.002623747 -0.001174083 0.004464518 0.002908839 -0.001505128 -0.003717019 -0.003621741 0.001852929 -0.003251853 -0.008012725 -0.007551926 -0.004824136 -0.005911198 0.002321522 0.002613857 0.003693742 0.001576588 -0.003900705 -0.002317147 0.004705381 -0.001649107 0.001606033 -0.002931193 0.001776369 -0.000706663 -0.001539939 0.001679227 -0.000595514 0.001351786 -0.000237680 -0.000536574 -0.000676977 0.001430699 -0.001409327 -0.001383296 -0.000523026 0.000820256 -0.000357441 -0.000430530 0.002230547 0.000415946 0.002031604 -0.000904317 -0.000176174 -0.001410393 -0.001622895 -0.000797955 0.001828506 -0.001160353 0.001057165 -0.000075235 0.000856226 -0.000646060 -0.001887889 -0.001012758 -0.001114614 0.000253862 -0.000087727 -0.000641931 0.000113467 -0.000547258 0.000033327 -0.000847270 0.001101805 -0.000981101 -0.000313650 0.000919003 0.000533796 -0.000859192 0.001813739 0.001886075 0.000684685 -0.000787370 0.000722929 0.000742140 0.001222068 0.000704805 -0.001238115 -0.000694886 0.001382326 -0.000445964 0.000474790 -0.001739907 -0.001474777 -0.001514853 0.001619343 0.001451818 -0.000330124 0.000356817 0.000207248 0.002248354 0.013653001 0.003352135 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1288.66693223172 -1288.66693344885 -0.000001217133 -1288.66693346024 -0.000000011383 -1288.66693346402 -0.000000003789 -1288.66693346502 -0.000000000995 -1288.66693346516 -0.000000000141 -1288.66693346527 -0.000000000107 -1288.66693346531 -0.000000000041 -1288.66693347 8 1.283843130470e+03 -6.528224669637e+03 2.202460837152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245991571 LenY= 4245630971 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) PT137283S 2022-11-12T19:52:27.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.189872 -0.191414 -0.366751 0.469578 0.205774 -0.285960 -0.048059 0.370352 -0.154552 0.075762 -0.860533 -0.577303 -0.174853 -0.237407 -0.676593 -0.020650 -0.437411 -0.329488 -0.230670 -0.579197 0.206073 0.207702 0.147545 0.170986 0.182651 0.190350 0.175826 0.165424 0.174450 0.182840 0.173070 0.163122 0.246554 0.254109 0.145454 0.140219 0.157128 0.157341 0.158068 0.156151 0.147952 0.156488 -0.00000 -101.54431 -19.12618 -19.10024 -14.35507 -10.28826 -10.23495 -10.21472 -10.21282 -10.21124 -10.20297 -10.19424 -10.19097 -10.17821 -10.17794 -10.17753 -10.17722 -10.17674 -10.16331 -10.16107 -10.15418 -9.45863 -7.22325 -7.21339 -7.21327 -1.05309 -1.03548 -0.95433 -0.86435 -0.85575 -0.81814 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0.87725 0.88796 0.90136 0.90540 0.91353 0.92666 0.93415 0.94552 0.95176 0.95450 0.96961 0.98327 0.99429 1.00169 1.01081 1.02964 1.03384 1.03963 1.04683 1.05853 1.05949 1.06835 1.07414 1.07969 1.09531 1.09904 1.11040 1.11889 1.12494 1.14012 1.14274 1.16898 1.18214 1.19383 1.19778 1.21238 1.22335 1.24574 1.25056 1.25633 1.26369 1.28488 1.29739 1.31659 1.32473 1.33242 1.34909 1.36713 1.37616 1.38500 1.40244 1.42392 1.43996 1.44339 1.46137 1.47080 1.48757 1.48946 1.49584 1.50469 1.51390 1.51928 1.52601 1.53502 1.54125 1.55054 1.55254 1.55574 1.57167 1.57836 1.58266 1.58901 1.59655 1.59786 1.60640 1.61680 1.62287 1.62701 1.63438 1.63812 1.64448 1.65059 1.65621 1.66644 1.66812 1.67991 1.68899 1.69370 1.70188 1.70714 1.71700 1.72343 1.73344 1.74504 1.74957 1.75764 1.76175 1.76543 1.77575 1.78437 1.80214 1.80686 1.81334 1.81729 1.82577 1.83885 1.84188 1.85226 1.86236 1.86935 1.88584 1.89053 1.91433 1.92629 1.93170 1.94266 1.95207 1.95521 1.96331 1.97467 1.98243 1.99849 2.00380 2.01481 2.02606 2.03698 2.04740 2.05862 2.06725 2.08474 2.09308 2.10633 2.11133 2.11853 2.12269 2.12880 2.15926 2.16998 2.18076 2.20387 2.21116 2.22456 2.23942 2.25674 2.27427 2.27951 2.29947 2.30388 2.32627 2.33888 2.35091 2.35778 2.36335 2.37586 2.38542 2.39643 2.41141 2.42758 2.43446 2.44613 2.46400 2.47278 2.48473 2.49177 2.49508 2.50467 2.51567 2.52727 2.54018 2.54384 2.54658 2.56879 2.57392 2.58093 2.58717 2.59486 2.60140 2.60644 2.62736 2.64005 2.64450 2.65521 2.65733 2.66189 2.67355 2.68271 2.69429 2.70261 2.71315 2.71948 2.73844 2.74368 2.74744 2.75513 2.76989 2.77781 2.79301 2.80074 2.81673 2.82489 2.82948 2.83927 2.84445 2.85795 2.86385 2.86983 2.89198 2.90369 2.91233 2.92710 2.93401 2.93977 2.94609 2.96411 2.97234 2.98108 2.99546 2.99803 3.01533 3.03804 3.05921 3.07248 3.11443 3.12363 3.15671 3.18833 3.20489 3.21956 3.24358 3.26118 3.26999 3.29006 3.31545 3.33091 3.35630 3.37270 3.37827 3.40547 3.42210 3.47694 3.52192 3.55141 3.55789 3.61611 3.62840 3.70867 3.75115 3.76644 3.79001 3.80817 3.82139 3.82592 3.83897 3.84055 3.85236 3.85802 3.88562 3.94096 4.00297 4.01285 4.03414 4.06103 4.13101 4.14448 4.15280 4.17342 4.18384 4.23355 4.27644 4.31395 4.49615 4.84943 4.89660 4.99402 5.12742 5.15449 5.25316 5.43156 5.71176 5.80025 9.77375 23.62891 23.76665 23.81313 23.86503 23.87912 23.93106 23.95802 23.96283 23.96780 23.97436 23.98338 24.02253 24.06316 24.09906 24.18783 24.21787 25.93011 25.95122 26.57352 35.60457 49.95604 50.04945 215.76746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.176179 -0.211276 -0.381579 0.464874 0.139420 -0.237252 -0.033207 0.346940 -0.173261 0.061898 -0.881692 -0.560569 -0.145004 -0.252786 -0.636554 -0.036702 -0.439937 -0.303805 -0.226658 -0.566848 0.204749 0.204548 0.152558 0.174420 0.183045 0.191450 0.176493 0.166687 0.175063 0.185084 0.177858 0.166077 0.247020 0.256171 0.147772 0.145785 0.159099 0.159279 0.160005 0.158053 0.149024 0.157579 -0.00000 -1.01960918e+00 -3.27056482e+00 1.72184016e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5916 -8.3129 4.3765 9.7455 -122.6586 -138.6277 -125.1036 -9.9321 9.7995 4.9821 6.1381 -9.8311 3.6930 -9.9321 9.7995 4.9821 2.1151 -80.8271 13.5608 -5.0595 -42.0254 -6.4948 6.1729 -8.0565 11.4147 21.1542 -4763.8328 -2946.1068 -1274.7932 -50.5187 137.2777 -42.5793 -8.9369 -14.5251 14.3120 -1231.1847 -1088.9450 -683.6863 6.4875 6.3619 -37.6771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1288.6669335 3.41E-9 8.291E-6 3.7421711,-3.870773,0.1286019,4.4311804,9.5001257,-6.1508606 C01 [X(C16H22Cl1N1O2)] 1.100378 -2.4822414 -2.7071343 -0.000000986 0.000018071 -0.000004748 0.000001617 0.000005215 0.000007516 -0.000005613 0.000017526 -0.000009735 -0.000009851 0.000025243 0.000006605 0.000025244 -0.000010414 0.000018842 -0.000004025 0.000005020 -0.000008648 -0.000005585 -0.000012098 -0.000015834 -0.000023833 0.000002111 -0.000010276 -0.000000876 -0.000000093 0.000009306 0.000015243 -0.000018590 -0.000010785 0.000011488 -0.000003298 -0.000003642 -0.000007424 -0.000000485 0.000002361 -0.000004478 0.000004724 0.000006004 0.000011374 -0.000007007 0.000010283 0.000002384 -0.000015409 -0.000019226 -0.000010048 -0.000001775 -0.000001437 0.000001107 0.000004839 0.000001051 -0.000005261 -0.000001705 0.000005613 0.000002143 0.000004857 0.000010300 0.000010479 -0.000002494 0.000000016 0.000000592 0.000009487 0.000002535 -0.000001045 0.000007682 0.000009176 0.000001307 -0.000001438 0.000006290 -0.000003184 0.000005298 0.000003754 -0.000000390 -0.000002021 -0.000009462 0.000003237 -0.000007602 -0.000008348 -0.000001332 -0.000011540 0.000000664 0.000003490 -0.000010617 -0.000005950 -0.000000398 -0.000005137 -0.000008092 0.000002351 -0.000011678 0.000001979 0.000001815 0.000007738 -0.000003979 0.000002306 -0.000011115 0.000015629 -0.000000495 0.000004785 -0.000008760 -0.000002563 0.000000592 -0.000011872 -0.000000492 0.000002713 0.000005911 0.000000661 -0.000002843 0.000004675 -0.000001745 0.000008338 0.000001749 0.000000067 -0.000002682 0.000011671 -0.000001160 0.000003420 0.000008567 -0.000001454 -0.000002241 -0.000000791 -0.000001861 -0.000000397 -0.000006267 -0.000002806 0.000005020 -0.000002647 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1328,3.8655,1.1138;-3.0978,-1.2586,.262;-1.6224,1.3724,1.8044;-.4275,-.036,.4682;.4845,-.2502,-.6307;-.8881,-1.2381,1.1837;.0771,-.0748,-1.9049;1.8426,-.6798,-.1966;-1.9116,-2.0317,.3927;-.834,1.1956,.8779;-1.3441,.2546,-2.2735;1.0068,-.1449,-3.0876;2.4645,-.0457,.891;2.5092,-1.7478,-.8151;-.2582,2.3746,.0887;-4.0618,-1.8494,-.6118;3.7292,-.4414,1.3192;3.7727,-2.1472,-.3837;4.3907,-1.4917,.6811;-5.2706,-.9385,-.6802;-1.3067,-.9312,2.1404;-.0188,-1.873,1.3747;-1.5136,-2.2856,-.5998;-2.1206,-2.972,.9226;-2.0384,.1828,-1.4385;-1.403,1.2656,-2.6941;-1.6791,-.4253,-3.0653;.8001,.6964,-3.7583;2.061,-.1147,-2.8155;.8274,-1.0574,-3.6679;1.9569,.7618,1.4067;2.0274,-2.28,-1.6266;.7357,2.18,-.3005;-.9289,2.6186,-.7343;-4.3424,-2.8435,-.2346;-3.6179,-1.9848,-1.6086;4.197,.0686,2.1544;4.2691,-2.9785,-.8728;5.3733,-1.8032,1.0184;-6.0254,-1.366,-1.3467;-4.9912,.0474,-1.0623;-5.7167,-.8121,.3102; Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization pethoxamid CONF368 octanol EM64L-G16RevC.01 120 C1[X(C16H22ClNO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1328,3.8655,1.1138;-3.0978,-1.2586,.262;-1.6224,1.3724,1.8044;-.4275,-.036,.4682;.4845,-.2502,-.6307;-.8881,-1.2381,1.1837;.0771,-.0748,-1.9049;1.8426,-.6798,-.1966;-1.9116,-2.0317,.3927;-.834,1.1956,.8779;-1.3441,.2546,-2.2735;1.0068,-.1449,-3.0876;2.4645,-.0457,.891;2.5092,-1.7478,-.8151;-.2582,2.3746,.0887;-4.0618,-1.8494,-.6118;3.7292,-.4414,1.3192;3.7727,-2.1472,-.3837;4.3907,-1.4917,.6811;-5.2706,-.9385,-.6802;-1.3067,-.9312,2.1404;-.0188,-1.873,1.3747;-1.5136,-2.2856,-.5998;-2.1206,-2.972,.9226;-2.0384,.1828,-1.4385;-1.403,1.2656,-2.6941;-1.6791,-.4253,-3.0653;.8001,.6964,-3.7583;2.061,-.1147,-2.8155;.8274,-1.0574,-3.6679;1.9569,.7618,1.4067;2.0274,-2.28,-1.6266;.7357,2.18,-.3005;-.9289,2.6186,-.7343;-4.3424,-2.8435,-.2346;-3.6179,-1.9848,-1.6086;4.197,.0686,2.1544;4.2691,-2.9785,-.8728;5.3733,-1.8032,1.0184;-6.0254,-1.366,-1.3467;-4.9912,.0474,-1.0623;-5.7167,-.8121,.3102; Optimization pethoxamid CONF368 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/gaussian_results/15_herbicides/pethoxamid/octanol/CONF368/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 15 9 16 10 5 6 10 7 8 9 21 22 11 12 13 14 23 24 15 25 26 27 28 29 30 17 31 18 32 33 34 20 35 36 19 37 19 38 39 40 41 42 1.8136 1.422 1.429 1.2293 1.4441 1.4728 1.3602 1.3492 1.4891 1.5176 1.0885 1.0933 1.5048 1.506 1.4042 1.4026 1.0991 1.0994 1.5312 1.0883 1.0966 1.096 1.0956 1.0892 1.0961 1.3926 1.0843 1.3936 1.0835 1.085 1.0894 1.5151 1.0996 1.0996 1.3956 1.0847 1.3947 1.0848 1.0845 1.0939 1.0936 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 5 5 6 4 4 7 4 4 4 9 9 21 5 5 11 5 5 13 2 2 2 6 6 23 3 3 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 17 8 8 18 1 1 1 10 10 33 2 2 2 20 20 35 13 13 19 14 14 19 17 17 18 16 16 16 40 40 41 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 6 10 10 7 8 8 9 21 22 21 22 22 11 12 12 13 14 14 6 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 39 39 40 41 42 41 42 42 113.2123 116.494 123.5288 119.9508 120.5756 113.3881 126.0323 112.6149 108.4883 108.0734 110.2589 108.8802 108.4193 123.0274 123.3129 113.631 119.9652 121.6366 118.3503 109.0359 110.1666 110.5324 110.322 108.9193 107.8494 123.2923 121.2625 115.4387 113.5876 110.2694 109.2565 108.7148 108.565 106.1682 109.1814 113.5769 110.7016 108.3136 106.519 108.2827 120.8001 119.8221 119.3778 120.8369 119.5324 119.6214 111.5685 106.6722 106.5891 113.0348 109.2872 109.4595 108.4956 109.645 109.4427 110.823 110.8063 107.6148 120.246 119.6544 120.0992 120.2247 119.6632 120.1083 119.5152 120.2234 120.2577 110.0604 110.7279 110.7324 108.4039 108.3915 108.4512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 16 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 5 5 5 11 11 11 5 5 14 14 5 5 13 13 3 3 3 4 4 4 8 8 31 31 8 8 32 32 2 2 2 35 35 35 36 36 36 13 13 37 37 14 14 38 38 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 6 23 24 20 35 36 7 8 7 8 9 21 22 9 21 22 3 15 3 15 11 12 11 12 13 14 13 14 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 28 29 30 28 29 30 17 31 17 31 18 32 18 32 1 33 34 1 33 34 19 37 19 37 19 38 19 38 40 41 42 40 41 42 40 41 42 18 39 18 39 17 39 17 39 172.5119 51.3071 -67.7865 -179.6039 59.2368 -58.5873 108.426 -70.8891 -73.4484 107.2365 -74.5678 163.1015 45.742 107.2355 -15.0952 -132.4546 179.1526 0.0719 -2.7835 178.1357 -4.2948 173.6304 174.9278 -7.147 -43.6867 133.7539 137.0425 -45.517 -66.1416 54.9683 173.1629 55.1859 176.2958 -65.5096 174.014 -64.876 53.3185 -9.1378 113.1704 -130.5056 172.7547 -64.9371 51.3869 -134.6279 -13.6436 108.4174 43.4735 164.4577 -73.4812 179.4241 -0.5402 1.9001 -178.0642 -179.1449 -0.2602 -1.6644 177.2203 29.6828 149.9014 -87.9361 -151.2161 -30.9975 91.165 -0.9071 179.3191 179.0574 -0.7164 0.4343 179.7298 -178.4494 0.8461 179.8199 59.9817 -60.3544 -59.7493 -179.5876 60.0763 59.6483 -60.1899 179.474 -0.3639 -179.6599 179.4089 0.1129 0.5987 179.8945 -178.6936 0.6022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00239 0.00256 0.00262 0.00313 0.00427 0.00592 0.00646 0.00699 0.00996 0.01098 0.01607 0.01655 0.01763 0.01799 0.02013 0.02243 0.02432 0.02511 0.02619 0.02777 0.02879 0.02910 0.03478 0.04139 0.04363 0.04432 0.04504 0.04762 0.04768 0.04990 0.05342 0.05528 0.05640 0.05780 0.05948 0.06198 0.06629 0.07593 0.08292 0.08660 0.09915 0.10320 0.10842 0.11644 0.11962 0.12000 0.12103 0.12193 0.12210 0.12249 0.12296 0.12368 0.12937 0.13348 0.13583 0.13739 0.14271 0.14427 0.14927 0.15837 0.16402 0.16802 0.18895 0.19205 0.19357 0.19479 0.20284 0.20687 0.20886 0.21618 0.22151 0.22911 0.23137 0.23670 0.23815 0.25817 0.27072 0.28070 0.28817 0.29960 0.30495 0.30638 0.31216 0.31415 0.32042 0.32352 0.32417 0.32496 0.32741 0.33043 0.33266 0.33417 0.33473 0.33499 0.34108 0.34156 0.34445 0.34481 0.34725 0.34973 0.35248 0.35418 0.35426 0.35519 0.35690 0.35831 0.35941 0.37907 0.38822 0.39064 0.40835 0.44084 0.45840 0.45984 0.46969 0.49988 0.52880 0.58057 0.64009 0.75947 Angle between quadratic step and forces= 73.02 degrees. 1 2 0.00036309 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.42725 2.68714 2.70041 2.32295 2.72889 2.78322 2.57032 2.54958 2.81397 2.86782 2.05690 2.06600 2.84360 2.84592 2.65355 2.65060 2.07691 2.07760 2.89351 2.05663 2.07227 2.07119 2.07032 2.05836 2.07140 2.63164 2.04905 2.63348 2.04753 2.05027 2.05860 2.86313 2.07798 2.07800 2.63739 2.04975 2.63569 2.04990 2.04945 2.06724 2.06665 2.06652 1.97593 2.03320 2.15598 2.09354 2.10444 1.97900 2.19968 1.96550 1.89348 1.88624 1.92438 1.90032 1.89227 2.14723 2.15222 1.98323 2.09379 2.12296 2.06560 1.90304 1.92277 1.92915 1.92548 1.90100 1.88233 2.15186 2.11643 2.01479 1.98248 1.92456 1.90689 1.89743 1.89482 1.85299 1.90557 1.98229 1.93211 1.89043 1.85911 1.88989 2.10836 2.09129 2.08354 2.10900 2.08623 2.08779 1.94724 1.86178 1.86033 1.97283 1.90742 1.91043 1.89361 1.91367 1.91014 1.93423 1.93393 1.87823 2.09869 2.08836 2.09613 2.09832 2.08852 2.09629 2.08593 2.09829 2.09889 1.92092 1.93257 1.93264 1.89200 1.89179 1.89283 3.01090 0.89548 -1.18310 -3.13468 1.03388 -1.02254 1.89239 -1.23725 -1.28192 1.87163 -1.30145 2.84666 0.79835 1.87161 -0.26346 -2.31177 3.12680 0.00125 -0.04858 3.10905 -0.07496 3.03042 3.05307 -0.12474 -0.76248 2.33445 2.39184 -0.79442 -1.15439 0.95938 3.02226 0.96318 3.07694 -1.14336 3.03712 -1.13230 0.93058 -0.15948 1.97520 -2.27775 3.01514 -1.13337 0.89687 -2.34970 -0.23813 1.89224 0.75876 2.87033 -1.28249 3.13154 -0.00943 0.03316 -3.10781 -3.12667 -0.00454 -0.02905 3.09308 0.51806 2.61627 -1.53477 -2.63922 -0.54101 1.59113 -0.01583 3.12971 3.12514 -0.01250 0.00758 3.13688 -3.11453 0.01477 3.13845 1.04688 -1.05338 -1.04282 -3.13439 1.04853 1.04106 -1.05051 3.13241 -0.00635 -3.13566 3.13128 0.00197 0.01045 3.13975 -3.11879 0.01051 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 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 -0.00001 -0.00000 -0.00001 -0.00001 -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 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00003 -0.00005 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00004 -0.00007 -0.00003 0.00005 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00008 0.00006 0.00006 -0.00001 0.00000 -0.00000 -0.00007 0.00001 -0.00000 0.00005 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00005 -0.00003 -0.00004 0.00011 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00002 -0.00003 -0.00000 0.00018 0.00020 0.00022 0.00012 0.00011 0.00012 0.00005 -0.00001 0.00010 0.00003 -0.00020 -0.00022 -0.00016 -0.00024 -0.00026 -0.00020 -0.00010 0.00000 -0.00005 0.00005 -0.00003 -0.00016 0.00004 -0.00009 -0.00027 -0.00029 -0.00033 -0.00036 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 0.00024 0.00027 0.00028 0.00035 0.00039 0.00040 0.00026 0.00024 0.00028 0.00014 0.00013 0.00016 0.00001 -0.00005 0.00003 -0.00003 -0.00001 -0.00008 -0.00003 -0.00010 0.00028 0.00027 0.00038 0.00018 0.00018 0.00028 -0.00001 -0.00000 0.00005 0.00006 0.00002 0.00001 0.00008 0.00008 0.00013 0.00013 0.00010 0.00012 0.00013 0.00010 0.00013 0.00014 0.00011 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00012 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00003 -0.00005 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00004 -0.00007 -0.00003 0.00005 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00008 0.00006 0.00006 -0.00001 0.00000 -0.00000 -0.00007 0.00001 -0.00000 0.00005 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00005 -0.00003 -0.00004 0.00011 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00002 -0.00003 -0.00000 0.00018 0.00020 0.00022 0.00012 0.00011 0.00012 0.00005 -0.00001 0.00010 0.00003 -0.00020 -0.00022 -0.00016 -0.00024 -0.00026 -0.00020 -0.00010 0.00000 -0.00005 0.00005 -0.00003 -0.00016 0.00004 -0.00009 -0.00027 -0.00029 -0.00033 -0.00036 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 0.00024 0.00027 0.00028 0.00035 0.00039 0.00040 0.00026 0.00024 0.00028 0.00014 0.00013 0.00016 0.00001 -0.00005 0.00003 -0.00003 -0.00001 -0.00008 -0.00003 -0.00010 0.00028 0.00027 0.00038 0.00018 0.00018 0.00028 -0.00001 -0.00000 0.00005 0.00006 0.00002 0.00001 0.00008 0.00008 0.00013 0.00013 0.00010 0.00012 0.00013 0.00010 0.00013 0.00014 0.00011 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 3.42737 2.68714 2.70043 2.32297 2.72892 2.78323 2.57026 2.54961 2.81391 2.86781 2.05691 2.06600 2.84359 2.84591 2.65357 2.65061 2.07691 2.07759 2.89350 2.05663 2.07226 2.07119 2.07033 2.05836 2.07141 2.63164 2.04905 2.63347 2.04753 2.05026 2.05861 2.86311 2.07798 2.07800 2.63739 2.04975 2.63570 2.04990 2.04945 2.06724 2.06666 2.06653 1.97593 2.03319 2.15600 2.09354 2.10441 1.97898 2.19972 1.96552 1.89347 1.88622 1.92439 1.90035 1.89223 2.14726 2.15226 1.98316 2.09375 2.12301 2.06558 1.90302 1.92278 1.92915 1.92547 1.90104 1.88231 2.15188 2.11635 2.01485 1.98254 1.92455 1.90689 1.89743 1.89475 1.85300 1.90557 1.98234 1.93212 1.89039 1.85909 1.88988 2.10837 2.09130 2.08352 2.10902 2.08623 2.08777 1.94719 1.86175 1.86029 1.97294 1.90739 1.91047 1.89361 1.91365 1.91013 1.93423 1.93394 1.87824 2.09869 2.08836 2.09613 2.09832 2.08851 2.09628 2.08592 2.09830 2.09889 1.92091 1.93260 1.93266 1.89199 1.89176 1.89283 3.01108 0.89568 -1.18288 -3.13456 1.03399 -1.02242 1.89244 -1.23726 -1.28182 1.87166 -1.30165 2.84644 0.79819 1.87137 -0.26372 -2.31197 3.12671 0.00126 -0.04863 3.10910 -0.07499 3.03026 3.05311 -0.12483 -0.76275 2.33415 2.39151 -0.79478 -1.15443 0.95933 3.02221 0.96314 3.07691 -1.14340 3.03705 -1.13237 0.93051 -0.15925 1.97547 -2.27747 3.01549 -1.13298 0.89727 -2.34944 -0.23788 1.89252 0.75890 2.87046 -1.28233 3.13155 -0.00948 0.03319 -3.10784 -3.12668 -0.00462 -0.02908 3.09298 0.51834 2.61655 -1.53440 -2.63904 -0.54083 1.59141 -0.01584 3.12971 3.12519 -0.01245 0.00760 3.13689 -3.11445 0.01485 3.13858 1.04701 -1.05328 -1.04270 -3.13427 1.04863 1.04119 -1.05037 3.13252 -0.00636 -3.13565 3.13126 0.00197 0.01046 3.13974 -3.11878 0.01051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001270 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.139111e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 15 9 16 10 5 6 10 7 8 9 21 22 11 12 13 14 23 24 15 25 26 27 28 29 30 17 31 18 32 33 34 20 35 36 19 37 19 38 39 40 41 42 1.8136 1.422 1.429 1.2293 1.4441 1.4728 1.3602 1.3492 1.4891 1.5176 1.0885 1.0933 1.5048 1.506 1.4042 1.4026 1.0991 1.0994 1.5312 1.0883 1.0966 1.096 1.0956 1.0892 1.0961 1.3926 1.0843 1.3936 1.0835 1.085 1.0894 1.5151 1.0996 1.0996 1.3956 1.0847 1.3947 1.0848 1.0845 1.0939 1.0936 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 5 5 6 4 4 7 4 4 4 9 9 21 5 5 11 5 5 13 2 2 2 6 6 23 3 3 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 17 8 8 18 1 1 1 10 10 33 2 2 2 20 20 35 13 13 19 14 14 19 17 17 18 16 16 16 40 40 41 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 6 10 10 7 8 8 9 21 22 21 22 22 11 12 12 13 14 14 6 23 24 23 24 24 4 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 20 35 36 35 36 36 19 37 37 19 38 38 18 39 39 40 41 42 41 42 42 113.2123 116.494 123.5288 119.9508 120.5756 113.3881 126.0323 112.6149 108.4883 108.0734 110.2589 108.8802 108.4193 123.0274 123.3129 113.631 119.9652 121.6366 118.3503 109.0359 110.1666 110.5324 110.322 108.9193 107.8494 123.2923 121.2625 115.4387 113.5876 110.2694 109.2565 108.7148 108.565 106.1682 109.1814 113.5769 110.7016 108.3136 106.519 108.2827 120.8001 119.8221 119.3778 120.8369 119.5324 119.6214 111.5685 106.6722 106.5891 113.0348 109.2872 109.4595 108.4956 109.645 109.4427 110.823 110.8063 107.6148 120.246 119.6544 120.0992 120.2247 119.6632 120.1083 119.5152 120.2234 120.2577 110.0604 110.7279 110.7324 108.4039 108.3915 108.4512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 16 16 16 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 21 21 21 22 22 22 5 5 5 12 12 12 5 5 5 11 11 11 5 5 14 14 5 5 13 13 3 3 3 4 4 4 8 8 31 31 8 8 32 32 2 2 2 35 35 35 36 36 36 13 13 37 37 14 14 38 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 9 9 9 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 6 23 24 20 35 36 7 8 7 8 9 21 22 9 21 22 3 15 3 15 11 12 11 12 13 14 13 14 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 28 29 30 28 29 30 17 31 17 31 18 32 18 32 1 33 34 1 33 34 19 37 19 37 19 38 19 38 40 41 42 40 41 42 40 41 42 18 39 18 39 17 39 17 172.5119 51.3071 -67.7865 -179.6039 59.2368 -58.5873 108.426 -70.8891 -73.4484 107.2365 -74.5678 163.1015 45.742 107.2355 -15.0952 -132.4546 179.1526 0.0719 -2.7835 178.1357 -4.2948 173.6304 174.9278 -7.147 -43.6867 133.7539 137.0425 -45.517 -66.1416 54.9683 173.1629 55.1859 176.2958 -65.5096 174.014 -64.876 53.3185 -9.1378 113.1704 -130.5056 172.7547 -64.9371 51.3869 -134.6279 -13.6436 108.4174 43.4735 164.4577 -73.4812 179.4241 -0.5402 1.9001 -178.0642 -179.1449 -0.2602 -1.6644 177.2203 29.6828 149.9014 -87.9361 -151.2161 -30.9975 91.165 -0.9071 179.3191 179.0574 -0.7164 0.4343 179.7298 -178.4494 0.8461 179.8199 59.9817 -60.3544 -59.7493 -179.5876 60.0763 59.6483 -60.1899 179.474 -0.3639 -179.6599 179.4089 0.1129 0.5987 179.8945 -178.6936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 600 A 580 A 580 913 600 79 79 1753.3050256898 42 42 42 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 -0.0495309619 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.981022 0.000000 2.985184 3.387869 0.000000 3.965482 2.944117 2.279607 0.000000 4.512604 3.827138 3.605790 1.444069 0.000000 5.159643 2.394315 2.781906 1.472816 2.480345 0.000000 4.968161 4.022067 4.329147 2.426464 1.349179 3.438642 0.000000 5.126305 4.995327 4.496840 2.451511 1.489088 3.110270 2.530074 0.000000 6.201701 1.421971 3.696547 2.488215 3.156335 1.517584 3.614313 4.033492 0.000000 2.770459 3.395165 1.229254 1.360152 2.470864 2.453462 3.191923 3.440392 3.436920 0.000000 5.097062 3.434263 4.237512 2.905474 2.509522 3.793223 1.504770 3.916899 3.557799 3.328299 0.000000 5.918939 5.413702 5.757295 3.835733 2.513992 4.798931 1.505998 3.056571 4.918276 4.572878 2.519749 0.000000 4.700346 5.727670 4.421296 2.922780 2.505580 3.570355 3.676661 1.404199 4.831441 3.524420 4.960905 4.238456 0.000000 6.496880 5.730444 5.802298 3.633337 2.525055 3.974451 3.146692 1.402640 4.591563 4.765187 4.580923 3.160868 2.410338 0.000000 1.813624 4.614496 2.410218 2.446159 2.821183 3.827217 3.175944 3.718098 4.716145 1.531178 3.354701 4.247018 3.730279 5.046728 0.000000 7.146691 1.428993 4.708394 4.202788 4.819475 3.697312 4.685333 6.033502 2.380292 4.680859 3.817626 5.892893 6.935792 6.574964 5.727222 0.000000 5.788505 6.956546 5.671383 4.262249 3.790340 4.687483 4.885392 2.431812 5.933460 4.868034 6.255479 5.188408 1.392601 2.783885 5.034244 8.149330 0.000000 7.324434 6.957761 6.803043 4.777486 3.804137 5.000588 4.501806 2.431744 5.738204 5.829905 5.960043 4.355554 2.784280 1.393575 6.076002 7.843511 2.410630 0.000000 7.024886 7.503875 6.754396 5.037826 4.303549 5.308740 5.225170 2.814685 6.331965 5.878648 6.683427 5.241031 2.417682 2.417489 6.075517 8.558350 1.395648 1.394749 0.000000 7.259034 2.389816 4.982269 5.058551 5.796341 4.771811 5.553705 7.134323 3.691771 5.163859 4.402174 6.769841 7.943411 7.822921 6.057405 1.515104 9.232607 9.128515 9.772417 0.000000 5.043784 2.616057 2.349226 2.090614 3.369181 1.088465 4.360374 3.929758 2.152152 2.518048 4.570616 5.770853 4.070240 4.895146 4.029539 4.001103 5.125844 5.800819 5.907956 4.865056 0.000000 5.745573 3.331038 3.645361 2.088905 2.628413 1.093279 3.741459 2.712527 2.138243 3.213727 4.426378 4.893925 3.120889 3.346856 4.444512 4.504739 4.012511 4.188369 4.480001 5.716389 1.769752 0.000000 6.532960 2.075447 4.378725 2.716853 2.852440 2.160899 3.020167 3.742399 1.099051 3.842513 3.046790 4.138154 4.802631 4.064282 4.875275 2.585351 5.879683 5.292512 6.093601 3.992035 3.063714 2.510626 0.000000 7.123167 2.080231 4.460900 3.419578 4.075266 2.143298 4.606373 4.713189 1.099417 4.361962 4.607543 5.818523 5.439441 5.094420 5.722829 2.717190 6.386025 6.092412 6.681822 4.077611 2.512101 2.414458 1.776898 0.000000 4.869090 2.468147 3.479204 2.505721 2.684301 3.196615 2.181609 4.165224 2.876382 2.800441 1.088323 3.478544 5.075016 4.979649 3.210268 2.984569 6.423436 6.349086 6.973600 3.504158 3.819084 4.027356 2.659368 3.941428 0.000000 4.782567 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1.093557 4.776195 5.892724 4.545907 4.239354 4.192522 5.652524 5.276908 7.829206 8.411237 7.662310 7.909660 8.116409 7.138523 5.981919 2.512375 3.076067 10.122111 10.286261 11.156638 1.774100 1.774517 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0476,4.0586,.2863;2.8937,-1.0612,-.922;1.4152,1.9588,-1.336;.2559,.1791,-.5082;-.5973,-.4025,.5014;.6361,-.6954,-1.6306;-.1114,-.6937,1.7259;-1.9911,-.638,.0332;1.6781,-1.7271,-1.2394;.6767,1.4723,-.4822;1.3385,-.5292,2.0934;-.9728,-1.1701,2.8657;-2.6546,.346,-.7173;-2.6542,-1.8498,.2768;.185,2.3002,.7083;3.8876,-1.932,-.3781;-3.9539,.1391,-1.174;-3.9525,-2.0589,-.1843;-4.6101,-1.0631,-.9062;5.1264,-1.1155,-.0715;1.008,-.0731,-2.4424;-.2624,-1.2136,-1.9762;1.3304,-2.3127,-.3768;1.8263,-2.4204,-2.0797;1.9806,-.3066,1.2434;1.4534,.2666,2.8391;1.697,-1.4485,2.5703;-.7012,-.623,3.7752;-2.0396,-1.0358,2.6912;-.7891,-2.2306,3.0733;-2.1524,1.2792,-.9466;-2.1432,-2.6394,.8148;-.7903,1.9892,1.0678;.9096,2.2305,1.5188;4.1143,-2.7304,-1.0995;3.498,-2.408,.5334;-4.4529,.9163,-1.7428;-4.4457,-3.0051,.0111;-5.6199,-1.2259,-1.2668;5.9047,-1.7582,.3502;4.9009,-.3266,.6515;5.5182,-.6503,-.9804; 0.3463287 0.2273566 0.1763039 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= 580 RedAO= T EigKep= 1.45D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.80D-07 NBFU= 577 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= 595 594 595 595 595 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1288.66693346535 -1288.66693347 1 1.283843132366e+03 -6.528224666295e+03 2.202460831914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245991571 LenY= 4245630971 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13000 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.93D-14 1.00D-09 XBig12= 2.17D+02 7.57D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.93D-14 1.00D-09 XBig12= 2.80D+01 8.65D-01. 126 vectors produced by pass 2 Test12= 3.93D-14 1.00D-09 XBig12= 3.14D-01 5.21D-02. 126 vectors produced by pass 3 Test12= 3.93D-14 1.00D-09 XBig12= 1.45D-03 3.35D-03. 126 vectors produced by pass 4 Test12= 3.93D-14 1.00D-09 XBig12= 3.98D-06 2.47D-04. 108 vectors produced by pass 5 Test12= 3.93D-14 1.00D-09 XBig12= 8.61D-09 8.48D-06. 30 vectors produced by pass 6 Test12= 3.93D-14 1.00D-09 XBig12= 9.98D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 3.93D-14 1.00D-09 XBig12= 1.19D-14 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 771 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.333 19.457 303.004 34.226 -26.323 275.760 331.119 21.218 335.545 35.492 -36.868 301.840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100924.200S 2022-11-12T21:15:20.000 -101.54431 -19.12618 -19.10024 -14.35507 -10.28826 -10.23495 -10.21472 -10.21282 -10.21124 -10.20297 -10.19423 -10.19097 -10.17821 -10.17794 -10.17753 -10.17722 -10.17674 -10.16331 -10.16107 -10.15418 -9.45863 -7.22325 -7.21339 -7.21327 -1.05309 -1.03548 -0.95433 -0.86435 -0.85575 -0.81814 -0.77893 -0.76426 -0.75167 -0.73960 -0.70529 -0.69426 -0.68705 -0.62978 -0.61351 -0.60579 -0.60319 -0.58324 -0.53748 -0.52197 -0.50470 -0.49424 -0.48829 -0.47987 -0.47675 -0.46396 -0.45241 -0.44802 -0.43696 -0.43469 -0.43249 -0.42373 -0.42333 -0.40715 -0.40326 -0.39214 -0.38785 -0.38501 -0.38113 -0.37822 -0.37053 -0.36360 -0.35961 -0.35112 -0.34679 -0.34278 -0.32688 -0.30921 -0.30701 -0.29119 -0.27100 -0.26662 -0.26414 -0.26080 -0.23146 -0.03810 -0.02017 -0.01585 0.00214 0.01222 0.01305 0.02039 0.02168 0.02561 0.02754 0.03433 0.03876 0.04019 0.04576 0.04738 0.05437 0.05813 0.06241 0.06480 0.07047 0.07249 0.07535 0.08096 0.08374 0.08500 0.08646 0.09190 0.09596 0.10159 0.10399 0.10733 0.11028 0.11371 0.11397 0.11806 0.11914 0.12568 0.12788 0.13037 0.13532 0.13747 0.14099 0.14705 0.14915 0.15071 0.15458 0.15756 0.16066 0.16793 0.17374 0.17411 0.17612 0.18044 0.18121 0.18863 0.19066 0.19187 0.19616 0.19818 0.20142 0.20348 0.20510 0.20728 0.21024 0.21233 0.21417 0.21721 0.22060 0.22585 0.22843 0.22987 0.23323 0.23438 0.23875 0.24012 0.24174 0.24457 0.24890 0.25206 0.25452 0.25584 0.25817 0.26211 0.26595 0.26972 0.27288 0.27589 0.28245 0.28655 0.28990 0.29066 0.29715 0.30048 0.30263 0.31221 0.31767 0.31870 0.32079 0.32566 0.33213 0.33393 0.33763 0.34342 0.34657 0.34778 0.35515 0.35693 0.36512 0.37310 0.37492 0.37598 0.38638 0.39868 0.40524 0.40905 0.41707 0.42144 0.43197 0.43652 0.44023 0.44583 0.45523 0.45888 0.47256 0.47541 0.48211 0.49073 0.49593 0.50897 0.51119 0.51827 0.52711 0.52820 0.53653 0.54352 0.54632 0.55866 0.56096 0.56286 0.56927 0.57669 0.57744 0.58543 0.58823 0.59315 0.59863 0.60016 0.61621 0.62046 0.62478 0.62576 0.63329 0.63922 0.64583 0.64741 0.65301 0.66153 0.66497 0.66980 0.67692 0.68049 0.68642 0.69088 0.69454 0.70089 0.70397 0.71065 0.71702 0.71758 0.71974 0.72753 0.73853 0.74046 0.75020 0.75278 0.75459 0.76430 0.76700 0.77129 0.77288 0.77976 0.78466 0.79105 0.79646 0.79908 0.80388 0.80886 0.82773 0.83307 0.83971 0.84436 0.86301 0.86612 0.87025 0.87725 0.88796 0.90136 0.90540 0.91353 0.92666 0.93415 0.94552 0.95176 0.95450 0.96961 0.98327 0.99429 1.00169 1.01081 1.02964 1.03384 1.03963 1.04683 1.05853 1.05949 1.06835 1.07414 1.07969 1.09531 1.09904 1.11040 1.11889 1.12494 1.14012 1.14274 1.16898 1.18214 1.19383 1.19778 1.21238 1.22335 1.24574 1.25056 1.25633 1.26369 1.28488 1.29739 1.31659 1.32473 1.33242 1.34909 1.36713 1.37616 1.38500 1.40244 1.42392 1.43996 1.44339 1.46137 1.47080 1.48757 1.48946 1.49584 1.50469 1.51390 1.51928 1.52601 1.53502 1.54125 1.55054 1.55254 1.55574 1.57167 1.57836 1.58266 1.58901 1.59655 1.59786 1.60640 1.61680 1.62287 1.62701 1.63438 1.63812 1.64448 1.65059 1.65621 1.66644 1.66812 1.67991 1.68899 1.69370 1.70188 1.70714 1.71700 1.72343 1.73344 1.74504 1.74957 1.75764 1.76175 1.76543 1.77575 1.78437 1.80214 1.80686 1.81334 1.81729 1.82577 1.83885 1.84188 1.85226 1.86236 1.86935 1.88584 1.89053 1.91433 1.92629 1.93170 1.94266 1.95207 1.95521 1.96331 1.97467 1.98243 1.99849 2.00380 2.01481 2.02606 2.03698 2.04740 2.05862 2.06725 2.08474 2.09308 2.10633 2.11133 2.11853 2.12269 2.12880 2.15926 2.16998 2.18076 2.20387 2.21116 2.22456 2.23942 2.25674 2.27427 2.27951 2.29947 2.30388 2.32627 2.33888 2.35091 2.35778 2.36335 2.37586 2.38542 2.39643 2.41141 2.42758 2.43446 2.44613 2.46400 2.47278 2.48473 2.49177 2.49508 2.50467 2.51567 2.52727 2.54018 2.54384 2.54658 2.56879 2.57392 2.58093 2.58717 2.59486 2.60140 2.60644 2.62736 2.64005 2.64450 2.65521 2.65733 2.66189 2.67355 2.68271 2.69429 2.70261 2.71315 2.71948 2.73844 2.74368 2.74744 2.75513 2.76989 2.77781 2.79301 2.80074 2.81673 2.82489 2.82948 2.83927 2.84445 2.85795 2.86385 2.86983 2.89198 2.90369 2.91233 2.92710 2.93401 2.93977 2.94609 2.96411 2.97234 2.98108 2.99546 2.99803 3.01533 3.03804 3.05921 3.07248 3.11443 3.12363 3.15671 3.18833 3.20489 3.21956 3.24358 3.26118 3.26999 3.29006 3.31545 3.33091 3.35630 3.37269 3.37827 3.40547 3.42210 3.47694 3.52192 3.55141 3.55789 3.61611 3.62840 3.70867 3.75115 3.76644 3.79001 3.80817 3.82139 3.82592 3.83897 3.84055 3.85236 3.85802 3.88562 3.94096 4.00297 4.01285 4.03414 4.06103 4.13101 4.14448 4.15280 4.17342 4.18384 4.23355 4.27644 4.31395 4.49615 4.84943 4.89660 4.99402 5.12742 5.15449 5.25316 5.43156 5.71176 5.80025 9.77375 23.62891 23.76665 23.81313 23.86503 23.87912 23.93106 23.95802 23.96283 23.96780 23.97436 23.98338 24.02253 24.06316 24.09906 24.18783 24.21787 25.93011 25.95122 26.57352 35.60457 49.95604 50.04945 215.76746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.176179 -0.211276 -0.381579 0.464874 0.139420 -0.237252 -0.033207 0.346940 -0.173261 0.061898 -0.881692 -0.560569 -0.145005 -0.252786 -0.636554 -0.036702 -0.439937 -0.303805 -0.226658 -0.566848 0.204749 0.204548 0.152558 0.174420 0.183045 0.191450 0.176493 0.166687 0.175063 0.185084 0.177858 0.166077 0.247020 0.256171 0.147772 0.145785 0.159099 0.159279 0.160005 0.158053 0.149024 0.157579 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N C C C C C C C C C C C C C C C C 0.176179 -0.211276 -0.381579 0.464874 0.139420 0.172045 -0.033207 0.346940 0.153717 0.061898 -0.330704 -0.033735 0.032854 -0.086709 -0.133363 0.256856 -0.280838 -0.144526 -0.066654 -0.102192 0.00000 -1.01960956e+00 -3.27056506e+00 1.72184077e+00 3.20332656e+02 1.94572154e+01 3.03004294e+02 3.42258077e+01 -2.63229455e+01 2.75760280e+02 -4.7028 -0.0016 -0.0014 -0.0013 9.6677 13.1070 26.4312 40.1228 42.0879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0372 40.1087 41.5288 57.5614 66.2737 76.2374 79.1750 96.9993 134.0762 135.4409 145.1459 156.4475 164.8498 200.4644 229.0473 241.1093 250.5415 258.4060 263.7689 293.4550 340.7999 375.8303 394.1724 407.4355 416.6065 424.2705 440.8104 449.9738 489.4814 538.9354 551.2732 600.8334 631.1189 662.0743 697.7075 706.6277 718.0774 760.5470 788.0951 831.2975 835.8447 865.2975 880.8423 910.2659 928.7304 940.9912 949.5017 952.7831 980.9256 989.6241 1000.4055 1012.7047 1013.5993 1033.6147 1053.1549 1056.7533 1083.7032 1102.9265 1103.8036 1117.5601 1119.3990 1144.8041 1174.4126 1182.9755 1206.5332 1207.9580 1218.1220 1226.1996 1265.3112 1286.5676 1293.0562 1303.7105 1322.4125 1336.8643 1364.2535 1379.9586 1396.1793 1407.0506 1408.5199 1414.1264 1427.2882 1445.4904 1449.6289 1466.0995 1467.2903 1469.9489 1470.6341 1476.7439 1484.4393 1486.0877 1494.4312 1501.8441 1518.6621 1525.5842 1611.5721 1637.1762 1663.9461 1686.3920 2970.7750 2980.9252 2998.9676 3010.7814 3012.9564 3017.4185 3027.0454 3052.0220 3059.4244 3062.4411 3095.1723 3096.6573 3102.5443 3125.5413 3138.4296 3138.7058 3162.1644 3169.0876 3177.1764 3178.3646 3186.0825 3192.0434 4.5236 3.6393 8.0741 3.6685 4.6831 4.6366 2.0775 3.5875 2.9198 4.2460 3.0707 3.3327 3.3723 1.5782 1.4902 2.7661 3.2306 1.8825 1.2763 2.9533 3.6023 3.2981 3.5917 3.8966 3.8579 3.0379 2.6681 2.7796 3.2117 3.0469 3.0341 3.1851 6.2554 6.1268 4.0555 4.4737 1.7484 5.0791 2.4482 1.5729 1.3857 1.2467 3.2443 4.2855 2.3329 2.0537 1.6011 2.1049 1.3464 1.3013 1.3657 2.1951 2.0758 2.4047 2.9850 2.2415 2.2833 1.7922 1.8709 2.2079 2.7855 2.2075 1.5482 1.1040 1.1136 2.4311 1.1603 3.5029 1.7114 1.5006 1.9670 1.1323 4.0605 1.5652 1.3945 1.2416 1.2881 1.2897 1.3426 1.2047 2.6109 1.4646 1.1193 1.3496 1.1267 1.4239 1.0385 1.0680 1.0707 1.0880 1.0550 1.0878 1.0887 2.1139 5.1950 5.3833 9.8290 7.2275 1.0549 1.0556 1.1064 1.0417 1.1066 1.0413 1.0352 1.0988 1.0994 1.0673 1.1024 1.1032 1.0607 1.0978 1.0980 1.0974 1.0862 1.0884 1.1054 1.0925 1.0947 1.0973 0.0018 0.0034 0.0082 0.0072 0.0121 0.0159 0.0077 0.0199 0.0309 0.0459 0.0381 0.0481 0.0540 0.0374 0.0461 0.0947 0.1195 0.0741 0.0523 0.1498 0.2465 0.2745 0.3288 0.3811 0.3945 0.3222 0.3055 0.3316 0.4534 0.5214 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Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H22ClNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pethoxam #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 pethoxamid CONF368 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 600 A 580 A 580 913 600 79 79 1753.3050256898 42 42 42 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 -0.0495309619 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.981022 0.000000 2.985184 3.387869 0.000000 3.965482 2.944117 2.279607 0.000000 4.512604 3.827138 3.605790 1.444069 0.000000 5.159643 2.394315 2.781906 1.472816 2.480345 0.000000 4.968161 4.022067 4.329147 2.426464 1.349179 3.438642 0.000000 5.126305 4.995327 4.496840 2.451511 1.489088 3.110270 2.530074 0.000000 6.201701 1.421971 3.696547 2.488215 3.156335 1.517584 3.614313 4.033492 0.000000 2.770459 3.395165 1.229254 1.360152 2.470864 2.453462 3.191923 3.440392 3.436920 0.000000 5.097062 3.434263 4.237512 2.905474 2.509522 3.793223 1.504770 3.916899 3.557799 3.328299 0.000000 5.918939 5.413702 5.757295 3.835733 2.513992 4.798931 1.505998 3.056571 4.918276 4.572878 2.519749 0.000000 4.700346 5.727670 4.421296 2.922780 2.505580 3.570355 3.676661 1.404199 4.831441 3.524420 4.960905 4.238456 0.000000 6.496880 5.730444 5.802298 3.633337 2.525055 3.974451 3.146692 1.402640 4.591563 4.765187 4.580923 3.160868 2.410338 0.000000 1.813624 4.614496 2.410218 2.446159 2.821183 3.827217 3.175944 3.718098 4.716145 1.531178 3.354701 4.247018 3.730279 5.046728 0.000000 7.146691 1.428993 4.708394 4.202788 4.819475 3.697312 4.685333 6.033502 2.380292 4.680859 3.817626 5.892893 6.935792 6.574964 5.727222 0.000000 5.788505 6.956546 5.671383 4.262249 3.790340 4.687483 4.885392 2.431812 5.933460 4.868034 6.255479 5.188408 1.392601 2.783885 5.034244 8.149330 0.000000 7.324434 6.957761 6.803043 4.777486 3.804137 5.000588 4.501806 2.431744 5.738204 5.829905 5.960043 4.355554 2.784280 1.393575 6.076002 7.843511 2.410630 0.000000 7.024886 7.503875 6.754396 5.037826 4.303549 5.308740 5.225170 2.814685 6.331965 5.878648 6.683427 5.241031 2.417682 2.417489 6.075517 8.558350 1.395648 1.394749 0.000000 7.259034 2.389816 4.982269 5.058551 5.796341 4.771811 5.553705 7.134323 3.691771 5.163859 4.402174 6.769841 7.943411 7.822921 6.057405 1.515104 9.232607 9.128515 9.772417 0.000000 5.043784 2.616057 2.349226 2.090614 3.369181 1.088465 4.360374 3.929758 2.152152 2.518048 4.570616 5.770853 4.070240 4.895146 4.029539 4.001103 5.125844 5.800819 5.907956 4.865056 0.000000 5.745573 3.331038 3.645361 2.088905 2.628413 1.093279 3.741459 2.712527 2.138243 3.213727 4.426378 4.893925 3.120889 3.346856 4.444512 4.504739 4.012511 4.188369 4.480001 5.716389 1.769752 0.000000 6.532960 2.075447 4.378725 2.716853 2.852440 2.160899 3.020167 3.742399 1.099051 3.842513 3.046790 4.138154 4.802631 4.064282 4.875275 2.585351 5.879683 5.292512 6.093601 3.992035 3.063714 2.510626 0.000000 7.123167 2.080231 4.460900 3.419578 4.075266 2.143298 4.606373 4.713189 1.099417 4.361962 4.607543 5.818523 5.439441 5.094420 5.722829 2.717190 6.386025 6.092412 6.681822 4.077611 2.512101 2.414458 1.776898 0.000000 4.869090 2.468147 3.479204 2.505721 2.684301 3.196615 2.181609 4.165224 2.876382 2.800441 1.088323 3.478544 5.075016 4.979649 3.210268 2.984569 6.423436 6.349086 6.973600 3.504158 3.819084 4.027356 2.659368 3.941428 0.000000 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6.778233 4.450711 4.450028 5.009085 6.016470 3.602725 3.337537 4.501384 3.763147 3.653371 4.672090 2.533239 4.828928 0.000000 2.367298 4.552924 2.911877 2.957045 3.199781 4.307482 3.104305 4.341624 4.884781 2.152469 2.851334 4.113606 4.610378 5.558076 1.089366 5.458335 5.939575 6.703761 6.869962 5.613016 4.583401 5.044873 4.940799 5.951518 2.767672 2.428188 3.906575 3.978520 4.554302 5.020313 4.044666 5.790662 1.775202 0.000000 8.034277 2.075509 5.415710 4.868539 5.493748 4.064625 5.476087 6.552680 2.638441 5.464538 4.769169 6.635948 7.445055 6.962882 6.634326 1.099621 8.563593 8.146272 8.884436 2.165456 4.302742 4.714346 2.906321 2.508422 3.989513 5.619112 4.577536 7.168857 7.423701 6.457945 7.441305 6.544404 7.143315 6.460350 0.000000 7.333722 2.072997 5.186679 4.276637 4.560120 3.975708 4.169972 5.789102 2.630361 4.903885 3.259892 5.192301 6.855925 6.182765 5.759616 1.099632 8.058134 7.493134 8.344058 2.165255 4.528491 4.676082 2.352897 3.102197 2.687403 4.080381 2.883218 5.597178 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5.340463 6.571304 4.289732 4.291656 6.254021 7.895665 9.851221 9.368809 2.485533 2.485402 0.000000 8.255009 3.342186 6.067523 6.033170 6.643531 5.728085 6.262512 7.981166 4.515742 6.201711 5.039778 7.346639 8.878569 8.559626 7.022340 2.151571 10.154495 9.876224 10.612392 1.093934 5.883488 6.613759 4.664738 4.793385 4.278190 5.487060 4.767486 7.527052 8.313436 7.241860 8.707765 8.109289 7.705882 6.498160 2.500429 2.499542 10.900112 10.430715 11.649636 0.000000 6.551129 2.654085 4.617649 4.814201 5.500733 4.851005 5.139278 6.926675 3.990426 4.729162 3.848471 6.333564 7.707887 7.716152 5.398338 2.159735 9.052924 9.059898 9.665820 1.093626 4.979031 5.860994 4.213125 4.614876 2.979666 4.125786 3.899386 6.420918 7.268649 6.470379 7.408223 7.415855 6.158343 4.818785 3.076232 2.512820 9.734976 9.743879 10.731987 1.774295 0.000000 7.328388 2.657067 4.875242 5.348148 6.297294 4.925403 6.246444 7.577415 3.996612 5.309763 5.189657 7.562741 8.237509 8.355020 6.324505 2.159738 9.506840 9.607899 10.136994 1.093557 4.776195 5.892724 4.545907 4.239354 4.192522 5.652524 5.276908 7.829206 8.411237 7.662310 7.909660 8.116409 7.138523 5.981919 2.512375 3.076067 10.122111 10.286261 11.156638 1.774100 1.774517 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 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0.3463287 0.2273566 0.1763039 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= 580 RedAO= T EigKep= 1.45D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.80D-07 NBFU= 577 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= 595 594 595 595 595 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1288.66693346525 -1288.66693347 1 1.283843129497e+03 -6.528224667267e+03 2.202460835755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245991571 LenY= 4245630971 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. PT1343.300S 2022-11-12T21:16:31.000 -101.54431 -19.12618 -19.10024 -14.35507 -10.28826 -10.23495 -10.21472 -10.21282 -10.21124 -10.20297 -10.19424 -10.19097 -10.17821 -10.17794 -10.17753 -10.17722 -10.17674 -10.16331 -10.16107 -10.15418 -9.45863 -7.22325 -7.21339 -7.21327 -1.05309 -1.03548 -0.95433 -0.86435 -0.85575 -0.81814 -0.77893 -0.76426 -0.75167 -0.73960 -0.70529 -0.69426 -0.68705 -0.62978 -0.61351 -0.60579 -0.60319 -0.58324 -0.53748 -0.52197 -0.50470 -0.49424 -0.48829 -0.47987 -0.47675 -0.46396 -0.45241 -0.44802 -0.43696 -0.43469 -0.43249 -0.42373 -0.42333 -0.40715 -0.40326 -0.39214 -0.38785 -0.38501 -0.38113 -0.37822 -0.37053 -0.36360 -0.35961 -0.35112 -0.34679 -0.34278 -0.32688 -0.30921 -0.30701 -0.29119 -0.27100 -0.26662 -0.26414 -0.26080 -0.23146 -0.03810 -0.02017 -0.01585 0.00214 0.01222 0.01305 0.02039 0.02168 0.02561 0.02754 0.03433 0.03876 0.04019 0.04576 0.04738 0.05437 0.05813 0.06241 0.06480 0.07047 0.07249 0.07535 0.08096 0.08374 0.08500 0.08646 0.09190 0.09596 0.10159 0.10399 0.10733 0.11028 0.11371 0.11397 0.11806 0.11914 0.12568 0.12788 0.13037 0.13532 0.13747 0.14099 0.14705 0.14915 0.15071 0.15458 0.15756 0.16066 0.16793 0.17374 0.17411 0.17612 0.18044 0.18121 0.18863 0.19066 0.19187 0.19616 0.19818 0.20142 0.20348 0.20510 0.20728 0.21024 0.21233 0.21417 0.21721 0.22060 0.22585 0.22843 0.22987 0.23323 0.23438 0.23875 0.24012 0.24174 0.24457 0.24890 0.25206 0.25452 0.25584 0.25817 0.26211 0.26595 0.26972 0.27288 0.27589 0.28245 0.28655 0.28990 0.29066 0.29715 0.30048 0.30263 0.31221 0.31767 0.31870 0.32079 0.32566 0.33213 0.33393 0.33763 0.34342 0.34657 0.34778 0.35515 0.35693 0.36512 0.37310 0.37492 0.37598 0.38638 0.39868 0.40524 0.40905 0.41707 0.42144 0.43197 0.43652 0.44023 0.44583 0.45523 0.45888 0.47256 0.47541 0.48211 0.49073 0.49593 0.50897 0.51119 0.51827 0.52711 0.52820 0.53653 0.54352 0.54632 0.55866 0.56096 0.56286 0.56927 0.57669 0.57744 0.58543 0.58823 0.59315 0.59863 0.60016 0.61621 0.62046 0.62478 0.62576 0.63329 0.63922 0.64583 0.64741 0.65301 0.66153 0.66497 0.66980 0.67692 0.68049 0.68642 0.69088 0.69454 0.70089 0.70397 0.71065 0.71702 0.71758 0.71974 0.72753 0.73853 0.74046 0.75020 0.75278 0.75459 0.76430 0.76700 0.77129 0.77288 0.77976 0.78466 0.79105 0.79646 0.79908 0.80388 0.80886 0.82773 0.83307 0.83971 0.84436 0.86301 0.86612 0.87025 0.87725 0.88796 0.90136 0.90540 0.91353 0.92666 0.93415 0.94552 0.95176 0.95450 0.96961 0.98327 0.99429 1.00169 1.01081 1.02964 1.03384 1.03963 1.04683 1.05853 1.05949 1.06835 1.07414 1.07969 1.09531 1.09904 1.11040 1.11889 1.12494 1.14012 1.14274 1.16898 1.18214 1.19383 1.19778 1.21238 1.22335 1.24574 1.25056 1.25633 1.26369 1.28488 1.29739 1.31659 1.32473 1.33242 1.34909 1.36713 1.37616 1.38500 1.40244 1.42392 1.43996 1.44339 1.46137 1.47080 1.48757 1.48946 1.49584 1.50469 1.51390 1.51928 1.52601 1.53502 1.54125 1.55054 1.55254 1.55574 1.57167 1.57836 1.58266 1.58901 1.59655 1.59786 1.60640 1.61680 1.62287 1.62701 1.63438 1.63812 1.64448 1.65059 1.65621 1.66644 1.66812 1.67991 1.68899 1.69370 1.70188 1.70714 1.71700 1.72343 1.73344 1.74504 1.74957 1.75764 1.76175 1.76543 1.77575 1.78437 1.80214 1.80686 1.81334 1.81729 1.82577 1.83885 1.84188 1.85226 1.86236 1.86935 1.88584 1.89053 1.91433 1.92629 1.93170 1.94266 1.95207 1.95521 1.96331 1.97467 1.98243 1.99849 2.00380 2.01481 2.02606 2.03698 2.04740 2.05862 2.06725 2.08474 2.09308 2.10633 2.11133 2.11853 2.12269 2.12880 2.15926 2.16998 2.18076 2.20387 2.21116 2.22456 2.23942 2.25674 2.27427 2.27951 2.29947 2.30388 2.32627 2.33888 2.35091 2.35778 2.36335 2.37586 2.38542 2.39643 2.41141 2.42758 2.43446 2.44613 2.46400 2.47278 2.48473 2.49177 2.49508 2.50467 2.51567 2.52727 2.54018 2.54384 2.54658 2.56879 2.57392 2.58093 2.58717 2.59486 2.60140 2.60644 2.62736 2.64005 2.64450 2.65521 2.65733 2.66189 2.67355 2.68271 2.69429 2.70261 2.71315 2.71948 2.73844 2.74368 2.74744 2.75513 2.76989 2.77781 2.79301 2.80074 2.81673 2.82489 2.82948 2.83927 2.84445 2.85795 2.86385 2.86983 2.89198 2.90369 2.91233 2.92710 2.93401 2.93977 2.94609 2.96411 2.97234 2.98108 2.99546 2.99803 3.01533 3.03804 3.05921 3.07248 3.11443 3.12363 3.15671 3.18833 3.20489 3.21956 3.24358 3.26118 3.26999 3.29006 3.31545 3.33091 3.35630 3.37270 3.37827 3.40547 3.42210 3.47694 3.52192 3.55141 3.55789 3.61611 3.62840 3.70867 3.75115 3.76644 3.79001 3.80817 3.82139 3.82592 3.83897 3.84055 3.85236 3.85802 3.88562 3.94096 4.00297 4.01285 4.03414 4.06103 4.13101 4.14448 4.15280 4.17342 4.18384 4.23355 4.27644 4.31395 4.49615 4.84943 4.89660 4.99402 5.12742 5.15449 5.25316 5.43156 5.71176 5.80025 9.77375 23.62891 23.76665 23.81313 23.86503 23.87912 23.93106 23.95802 23.96283 23.96780 23.97436 23.98338 24.02253 24.06316 24.09906 24.18783 24.21787 25.93011 25.95122 26.57352 35.60457 49.95604 50.04945 215.76746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.176179 -0.211276 -0.381578 0.464874 0.139420 -0.237252 -0.033208 0.346940 -0.173261 0.061898 -0.881692 -0.560569 -0.145004 -0.252786 -0.636555 -0.036702 -0.439937 -0.303805 -0.226659 -0.566848 0.204749 0.204548 0.152558 0.174420 0.183046 0.191450 0.176493 0.166687 0.175063 0.185084 0.177858 0.166077 0.247020 0.256171 0.147772 0.145785 0.159099 0.159279 0.160005 0.158053 0.149024 0.157579 -0.00000 -2.5916 -8.3129 4.3765 9.7455 -122.6586 -138.6277 -125.1036 -9.9321 9.7995 4.9821 6.1380 -9.8311 3.6930 -9.9321 9.7995 4.9821 2.1151 -80.8271 13.5608 -5.0595 -42.0254 -6.4948 6.1729 -8.0565 11.4147 21.1542 -4763.8330 -2946.1068 -1274.7932 -50.5188 137.2776 -42.5793 -8.9369 -14.5251 14.3120 -1231.1847 -1088.9450 -683.6863 6.4875 6.3619 -37.6771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-12T00:00:00.000 0 Wavefunction pethoxamid CONF368 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1288.6669335 RMSD=6.057e-09 Dipole=1.1003775,-2.4822414,-2.7071338 Quadrupole=3.7421673,-3.8707702,0.1286029,4.4311814,9.5001223,-6.1508593 PG=C01 [X(C16H22Cl1N1O2)] 0 -0.1328012212 3.8654830334 1.1138345477 0 -3.0978146453 -1.2585565735 0.2620485185 0 -1.622355847 1.3723654258 1.8044249933 0 -0.4274933733 -0.0359733294 0.4682013267 0 0.4845299597 -0.250218741 -0.6307282748 0 -0.8880865785 -1.2381018146 1.183692316 0 0.0770987078 -0.0747981316 -1.9048992682 0 1.8426228134 -0.679777404 -0.1966259149 0 -1.9115786457 -2.0317189187 0.3926824506 0 -0.8340211337 1.1956342095 0.8779476571 0 -1.3441469423 0.2546036239 -2.2735294396 0 1.0067680138 -0.1448773379 -3.0876218591 0 2.464524734 -0.0457194126 0.891024414 0 2.5091881319 -1.7477783662 -0.8150615975 0 -0.2581899743 2.3746320298 0.0887143571 0 -4.0618457825 -1.8494194657 -0.611762821 0 3.7292121247 -0.4414267545 1.3191832128 0 3.772692462 -2.1471646098 -0.3836688479 0 4.3907208701 -1.4917105293 0.6811059067 0 -5.2705900955 -0.9384894167 -0.6801957577 0 -1.3066561803 -0.9311742908 2.1404322085 0 -0.018808952 -1.8730339122 1.3746835995 0 -1.5135909809 -2.2856478314 -0.5998089607 0 -2.1205802426 -2.9720368599 0.9226238399 0 -2.0384492634 0.1828176684 -1.4385211126 0 -1.4029605157 1.2656315165 -2.6941065588 0 -1.6790735407 -0.4252678873 -3.0652802829 0 0.8001005078 0.6964239472 -3.7582672554 0 2.0610287301 -0.1146522709 -2.8154760142 0 0.8274474482 -1.0573668963 -3.667906097 0 1.9568743811 0.7617998981 1.4067157868 0 2.0273778481 -2.2799717276 -1.626611722 0 0.7356728406 2.1800178038 -0.300511936 0 -0.9289082924 2.6185902882 -0.7342921213 0 -4.3423937939 -2.8435116416 -0.2346163722 0 -3.6178548273 -1.9848257104 -1.6086222136 0 4.1969853529 0.0686203094 2.1543897267 0 4.2690514019 -2.9784586207 -0.8728307907 0 5.3732792108 -1.8031889929 1.0183716829 0 -6.0253784267 -1.3660117171 -1.3466879643 0 -4.9911652516 0.0473731539 -1.0623152368 0 -5.7166644727 -0.8121159792 0.3102149818 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H22ClNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1328,3.8655,1.1138;-3.0978,-1.2586,.262;-1.6224,1.3724,1.8044;-.4275,-.036,.4682;.4845,-.2502,-.6307;-.8881,-1.2381,1.1837;.0771,-.0748,-1.9049;1.8426,-.6798,-.1966;-1.9116,-2.0317,.3927;-.834,1.1956,.8779;-1.3441,.2546,-2.2735;1.0068,-.1449,-3.0876;2.4645,-.0457,.891;2.5092,-1.7478,-.8151;-.2582,2.3746,.0887;-4.0618,-1.8494,-.6118;3.7292,-.4414,1.3192;3.7727,-2.1472,-.3837;4.3907,-1.4917,.6811;-5.2706,-.9385,-.6802;-1.3067,-.9312,2.1404;-.0188,-1.873,1.3747;-1.5136,-2.2856,-.5998;-2.1206,-2.972,.9226;-2.0384,.1828,-1.4385;-1.403,1.2656,-2.6941;-1.6791,-.4253,-3.0653;.8001,.6964,-3.7583;2.061,-.1147,-2.8155;.8274,-1.0574,-3.6679;1.9569,.7618,1.4067;2.0274,-2.28,-1.6266;.7357,2.18,-.3005;-.9289,2.6186,-.7343;-4.3424,-2.8435,-.2346;-3.6179,-1.9848,-1.6086;4.197,.0686,2.1544;4.2691,-2.9785,-.8728;5.3733,-1.8032,1.0184;-6.0254,-1.366,-1.3467;-4.9912,.0474,-1.0623;-5.7167,-.8121,.3102; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pethoxam #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 pethoxamid CONF368 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 600 A 580 A 580 913 600 79 79 1753.3050256898 42 42 42 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 -0.0495309619 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.981022 0.000000 2.985184 3.387869 0.000000 3.965482 2.944117 2.279607 0.000000 4.512604 3.827138 3.605790 1.444069 0.000000 5.159643 2.394315 2.781906 1.472816 2.480345 0.000000 4.968161 4.022067 4.329147 2.426464 1.349179 3.438642 0.000000 5.126305 4.995327 4.496840 2.451511 1.489088 3.110270 2.530074 0.000000 6.201701 1.421971 3.696547 2.488215 3.156335 1.517584 3.614313 4.033492 0.000000 2.770459 3.395165 1.229254 1.360152 2.470864 2.453462 3.191923 3.440392 3.436920 0.000000 5.097062 3.434263 4.237512 2.905474 2.509522 3.793223 1.504770 3.916899 3.557799 3.328299 0.000000 5.918939 5.413702 5.757295 3.835733 2.513992 4.798931 1.505998 3.056571 4.918276 4.572878 2.519749 0.000000 4.700346 5.727670 4.421296 2.922780 2.505580 3.570355 3.676661 1.404199 4.831441 3.524420 4.960905 4.238456 0.000000 6.496880 5.730444 5.802298 3.633337 2.525055 3.974451 3.146692 1.402640 4.591563 4.765187 4.580923 3.160868 2.410338 0.000000 1.813624 4.614496 2.410218 2.446159 2.821183 3.827217 3.175944 3.718098 4.716145 1.531178 3.354701 4.247018 3.730279 5.046728 0.000000 7.146691 1.428993 4.708394 4.202788 4.819475 3.697312 4.685333 6.033502 2.380292 4.680859 3.817626 5.892893 6.935792 6.574964 5.727222 0.000000 5.788505 6.956546 5.671383 4.262249 3.790340 4.687483 4.885392 2.431812 5.933460 4.868034 6.255479 5.188408 1.392601 2.783885 5.034244 8.149330 0.000000 7.324434 6.957761 6.803043 4.777486 3.804137 5.000588 4.501806 2.431744 5.738204 5.829905 5.960043 4.355554 2.784280 1.393575 6.076002 7.843511 2.410630 0.000000 7.024886 7.503875 6.754396 5.037826 4.303549 5.308740 5.225170 2.814685 6.331965 5.878648 6.683427 5.241031 2.417682 2.417489 6.075517 8.558350 1.395648 1.394749 0.000000 7.259034 2.389816 4.982269 5.058551 5.796341 4.771811 5.553705 7.134323 3.691771 5.163859 4.402174 6.769841 7.943411 7.822921 6.057405 1.515104 9.232607 9.128515 9.772417 0.000000 5.043784 2.616057 2.349226 2.090614 3.369181 1.088465 4.360374 3.929758 2.152152 2.518048 4.570616 5.770853 4.070240 4.895146 4.029539 4.001103 5.125844 5.800819 5.907956 4.865056 0.000000 5.745573 3.331038 3.645361 2.088905 2.628413 1.093279 3.741459 2.712527 2.138243 3.213727 4.426378 4.893925 3.120889 3.346856 4.444512 4.504739 4.012511 4.188369 4.480001 5.716389 1.769752 0.000000 6.532960 2.075447 4.378725 2.716853 2.852440 2.160899 3.020167 3.742399 1.099051 3.842513 3.046790 4.138154 4.802631 4.064282 4.875275 2.585351 5.879683 5.292512 6.093601 3.992035 3.063714 2.510626 0.000000 7.123167 2.080231 4.460900 3.419578 4.075266 2.143298 4.606373 4.713189 1.099417 4.361962 4.607543 5.818523 5.439441 5.094420 5.722829 2.717190 6.386025 6.092412 6.681822 4.077611 2.512101 2.414458 1.776898 0.000000 4.869090 2.468147 3.479204 2.505721 2.684301 3.196615 2.181609 4.165224 2.876382 2.800441 1.088323 3.478544 5.075016 4.979649 3.210268 2.984569 6.423436 6.349086 6.973600 3.504158 3.819084 4.027356 2.659368 3.941428 0.000000 4.782567 4.240626 4.505143 3.556108 3.180873 4.644470 2.147132 4.533854 4.545270 3.617757 1.096595 2.819784 5.434174 5.283593 3.206942 4.594493 6.734964 6.616093 7.249947 4.885954 5.311120 5.321856 4.124307 5.617255 1.775620 0.000000 6.185992 3.711915 5.191217 3.768753 3.261727 4.397741 2.133882 4.549318 3.819980 4.346318 1.096025 2.700530 5.741586 4.934983 4.450397 3.704802 6.962279 6.314881 7.212150 4.341776 5.243480 4.956388 3.093048 4.752298 1.773489 1.753040 0.000000 5.886477 5.931158 6.104813 4.461662 3.282867 5.569141 2.133656 3.958039 5.659183 4.941058 2.645269 1.095566 4.993696 4.190175 4.328467 6.326162 5.971173 5.320734 6.114615 7.000054 6.471642 5.798268 4.921563 6.625611 3.701672 2.511954 2.807976 0.000000 6.007816 6.115009 6.092785 4.120858 2.697564 5.094386 2.183281 2.688018 5.454268 4.872324 3.467748 1.089239 3.729036 2.620993 4.473213 6.734639 4.470461 3.602025 4.421520 7.680545 6.047234 4.997506 4.732896 6.294751 4.334768 3.730836 3.761283 1.771056 0.000000 6.929760 5.558120 6.469277 4.441341 3.161254 5.149148 2.153290 3.636336 4.993997 5.338659 2.895060 1.096140 4.948464 3.382845 5.202828 5.820013 5.802644 4.544045 5.639103 6.791657 6.189274 5.177758 4.049982 5.781850 3.836871 3.364421 2.654309 1.756330 1.771178 0.000000 3.753048 5.562552 3.652650 2.683740 2.709826 3.484702 3.898749 2.159144 4.878211 2.873483 4.969728 4.682290 1.084313 3.396959 3.040537 6.864234 2.143968 3.868430 3.395354 7.712485 3.749018 3.293433 5.035594 5.549912 4.938948 5.325324 5.884556 5.293340 4.313458 5.507882 0.000000 7.067039 5.556791 6.199366 3.930670 2.737163 4.181296 2.956996 2.153977 4.433346 5.151724 4.267289 2.781155 3.394329 1.083506 5.461822 6.188210 3.867065 2.146781 3.395925 7.480349 5.208230 3.655168 3.686844 4.917633 4.757274 5.047580 4.387194 3.861230 2.470453 2.664860 4.296326 0.000000 2.365463 5.180337 3.262416 2.618109 2.465394 4.064849 2.844639 3.068315 5.022667 2.195841 3.453356 3.639590 3.059836 4.340242 1.084959 6.272912 4.296122 5.287240 5.273001 6.778233 4.450711 4.450028 5.009085 6.016470 3.602725 3.337537 4.501384 3.763147 3.653371 4.672090 2.533239 4.828928 0.000000 2.367298 4.552924 2.911877 2.957045 3.199781 4.307482 3.104305 4.341624 4.884781 2.152469 2.851334 4.113606 4.610378 5.558076 1.089366 5.458335 5.939575 6.703761 6.869962 5.613016 4.583401 5.044873 4.940799 5.951518 2.767672 2.428188 3.906575 3.978520 4.554302 5.020313 4.044666 5.790662 1.775202 0.000000 8.034277 2.075509 5.415710 4.868539 5.493748 4.064625 5.476087 6.552680 2.638441 5.464538 4.769169 6.635948 7.445055 6.962882 6.634326 1.099621 8.563593 8.146272 8.884436 2.165456 4.302742 4.714346 2.906321 2.508422 3.989513 5.619112 4.577536 7.168857 7.423701 6.457945 7.441305 6.544404 7.143315 6.460350 0.000000 7.333722 2.072997 5.186679 4.276637 4.560120 3.975708 4.169972 5.789102 2.630361 4.903885 3.259892 5.192301 6.855925 6.182765 5.759616 1.099632 8.058134 7.493134 8.344058 2.165255 4.528491 4.676082 2.352897 3.102197 2.687403 4.080381 2.883218 5.597178 6.099489 4.986135 6.907519 5.652971 6.165248 5.402437 1.774878 0.000000 5.852006 7.652219 5.973856 4.923411 4.651974 5.339263 5.785487 3.410337 6.695490 5.311355 7.095436 6.140175 2.147227 3.868540 5.425246 8.918451 1.084680 3.395802 2.154700 9.933989 5.593733 4.706473 6.763052 7.118601 7.197409 7.503342 7.875084 6.847808 5.412529 6.820613 2.461222 4.951672 4.739750 6.412614 9.333213 8.913396 0.000000 8.376317 7.649623 7.797823 5.702115 4.671671 5.818436 5.202776 3.410094 6.379501 6.821263 6.627416 4.855613 3.868910 2.148262 7.076444 8.411108 3.396010 1.084759 2.154053 9.757220 6.660303 4.965786 5.830393 6.637100 7.078011 7.314442 6.834165 5.819289 4.104951 4.831943 4.952982 2.466003 6.278709 7.639695 8.636117 7.983232 4.295806 0.000000 7.903156 8.522211 7.722754 6.088900 5.388053 6.288987 6.291453 3.899206 7.315249 6.895160 7.758540 6.218971 3.400848 3.401112 7.073323 9.575023 2.155885 2.155438 1.084522 10.813177 6.829419 5.404299 7.090857 7.585071 8.056939 8.313698 8.265020 7.069534 5.340463 6.571304 4.289732 4.291656 6.254021 7.895665 9.851221 9.368809 2.485533 2.485402 0.000000 8.255009 3.342186 6.067523 6.033170 6.643531 5.728085 6.262512 7.981166 4.515742 6.201711 5.039778 7.346639 8.878569 8.559626 7.022340 2.151571 10.154495 9.876224 10.612392 1.093934 5.883488 6.613759 4.664738 4.793385 4.278190 5.487060 4.767486 7.527052 8.313436 7.241860 8.707765 8.109289 7.705882 6.498160 2.500429 2.499542 10.900112 10.430715 11.649636 0.000000 6.551129 2.654085 4.617649 4.814201 5.500733 4.851005 5.139278 6.926675 3.990426 4.729162 3.848471 6.333564 7.707887 7.716152 5.398338 2.159735 9.052924 9.059898 9.665820 1.093626 4.979031 5.860994 4.213125 4.614876 2.979666 4.125786 3.899386 6.420918 7.268649 6.470379 7.408223 7.415855 6.158343 4.818785 3.076232 2.512820 9.734976 9.743879 10.731987 1.774295 0.000000 7.328388 2.657067 4.875242 5.348148 6.297294 4.925403 6.246444 7.577415 3.996612 5.309763 5.189657 7.562741 8.237509 8.355020 6.324505 2.159738 9.506840 9.607899 10.136994 1.093557 4.776195 5.892724 4.545907 4.239354 4.192522 5.652524 5.276908 7.829206 8.411237 7.662310 7.909660 8.116409 7.138523 5.981919 2.512375 3.076067 10.122111 10.286261 11.156638 1.774100 1.774517 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0476,4.0586,.2863;2.8937,-1.0612,-.922;1.4152,1.9588,-1.336;.2559,.1791,-.5082;-.5973,-.4025,.5014;.6361,-.6954,-1.6306;-.1114,-.6937,1.7259;-1.9911,-.638,.0332;1.6781,-1.7271,-1.2394;.6767,1.4723,-.4822;1.3385,-.5292,2.0934;-.9728,-1.1701,2.8657;-2.6546,.346,-.7173;-2.6542,-1.8498,.2768;.185,2.3002,.7083;3.8876,-1.932,-.3781;-3.9539,.1391,-1.174;-3.9525,-2.0589,-.1843;-4.6101,-1.0631,-.9062;5.1264,-1.1155,-.0715;1.008,-.0731,-2.4424;-.2624,-1.2136,-1.9762;1.3304,-2.3127,-.3768;1.8263,-2.4204,-2.0797;1.9806,-.3066,1.2434;1.4534,.2666,2.8391;1.697,-1.4485,2.5703;-.7012,-.623,3.7752;-2.0396,-1.0358,2.6912;-.7891,-2.2306,3.0733;-2.1524,1.2792,-.9466;-2.1432,-2.6394,.8148;-.7903,1.9892,1.0678;.9096,2.2305,1.5188;4.1143,-2.7304,-1.0995;3.498,-2.408,.5334;-4.4529,.9163,-1.7428;-4.4457,-3.0051,.0111;-5.6199,-1.2259,-1.2668;5.9047,-1.7582,.3502;4.9009,-.3266,.6515;5.5182,-.6503,-.9804; 0.3463287 0.2273566 0.1763039 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= 580 RedAO= T EigKep= 1.45D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.80D-07 NBFU= 577 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= 595 594 595 595 595 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1288.66693346525 -1288.66693347 1 1.283843129497e+03 -6.528224667267e+03 2.202460835755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245991571 LenY= 4245630971 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 4.7025 263.66 0.3469 0.000 79 80 0.68265 -1288.49412124 2 Singlet-A 4.8677 254.71 0.0071 0.000 76 80 -0.13485 78 80 0.34444 79 81 0.56922 79 82 0.15744 3 Singlet-A 5.1560 240.46 0.0919 0.000 75 82 -0.11690 78 80 0.11152 79 81 -0.21057 79 82 0.62392 4 Singlet-A 5.3685 230.95 0.0821 0.000 76 80 0.49905 78 80 0.40705 79 81 -0.10949 79 82 -0.15854 5 Singlet-A 5.5040 225.26 0.0408 0.000 75 81 -0.24537 76 80 0.37017 76 81 0.10091 76 82 0.10801 78 80 -0.32404 79 81 0.26852 79 82 0.16453 79 83 0.14554 6 Singlet-A 5.5440 223.64 0.0363 0.000 74 81 0.11010 74 82 -0.14919 75 81 -0.17223 75 82 0.49837 76 80 -0.16919 76 81 -0.11089 77 82 -0.16240 79 81 -0.13997 79 82 0.12101 7 Singlet-A 5.5837 222.05 0.0036 0.000 77 80 0.69349 8 Singlet-A 5.6669 218.79 0.0036 0.000 79 83 0.67431 9 Singlet-A 5.7019 217.44 0.0350 0.000 75 80 0.65459 78 81 -0.14161 10 Singlet-A 5.9781 207.40 0.0739 0.000 74 80 0.12955 75 82 0.11471 76 81 0.29664 77 82 -0.10064 78 81 0.34393 78 82 -0.12693 79 84 0.42272 79 87 -0.10260 PT39910.800S 2022-11-12T21:49:26.000 -101.54431 -19.12618 -19.10024 -14.35507 -10.28826 -10.23495 -10.21472 -10.21282 -10.21124 -10.20297 -10.19424 -10.19097 -10.17821 -10.17794 -10.17753 -10.17722 -10.17674 -10.16331 -10.16107 -10.15418 -9.45863 -7.22325 -7.21339 -7.21327 -1.05309 -1.03548 -0.95433 -0.86435 -0.85575 -0.81814 -0.77893 -0.76426 -0.75167 -0.73960 -0.70529 -0.69426 -0.68705 -0.62978 -0.61351 -0.60579 -0.60319 -0.58324 -0.53748 -0.52197 -0.50470 -0.49424 -0.48829 -0.47987 -0.47675 -0.46396 -0.45241 -0.44802 -0.43696 -0.43469 -0.43249 -0.42373 -0.42333 -0.40715 -0.40326 -0.39214 -0.38785 -0.38501 -0.38113 -0.37822 -0.37053 -0.36360 -0.35961 -0.35112 -0.34679 -0.34278 -0.32688 -0.30921 -0.30701 -0.29119 -0.27100 -0.26662 -0.26414 -0.26080 -0.23146 -0.03810 -0.02017 -0.01585 0.00214 0.01222 0.01305 0.02039 0.02168 0.02561 0.02754 0.03433 0.03876 0.04019 0.04576 0.04738 0.05437 0.05813 0.06241 0.06480 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0.59315 0.59863 0.60016 0.61621 0.62046 0.62478 0.62576 0.63329 0.63922 0.64583 0.64741 0.65301 0.66153 0.66497 0.66980 0.67692 0.68049 0.68642 0.69088 0.69454 0.70089 0.70397 0.71065 0.71702 0.71758 0.71974 0.72753 0.73853 0.74046 0.75020 0.75278 0.75459 0.76430 0.76700 0.77129 0.77288 0.77976 0.78466 0.79105 0.79646 0.79908 0.80388 0.80886 0.82773 0.83307 0.83971 0.84436 0.86301 0.86612 0.87025 0.87725 0.88796 0.90136 0.90540 0.91353 0.92666 0.93415 0.94552 0.95176 0.95450 0.96961 0.98327 0.99429 1.00169 1.01081 1.02964 1.03384 1.03963 1.04683 1.05853 1.05949 1.06835 1.07414 1.07969 1.09531 1.09904 1.11040 1.11889 1.12494 1.14012 1.14274 1.16898 1.18214 1.19383 1.19778 1.21238 1.22335 1.24574 1.25056 1.25633 1.26369 1.28488 1.29739 1.31659 1.32473 1.33242 1.34909 1.36713 1.37616 1.38500 1.40244 1.42392 1.43996 1.44339 1.46137 1.47080 1.48757 1.48946 1.49584 1.50469 1.51390 1.51928 1.52601 1.53502 1.54125 1.55054 1.55254 1.55574 1.57167 1.57836 1.58266 1.58901 1.59655 1.59786 1.60640 1.61680 1.62287 1.62701 1.63438 1.63812 1.64448 1.65059 1.65621 1.66644 1.66812 1.67991 1.68899 1.69370 1.70188 1.70714 1.71700 1.72343 1.73344 1.74504 1.74957 1.75764 1.76175 1.76543 1.77575 1.78437 1.80214 1.80686 1.81334 1.81729 1.82577 1.83885 1.84188 1.85226 1.86236 1.86935 1.88584 1.89053 1.91433 1.92629 1.93170 1.94266 1.95207 1.95521 1.96331 1.97467 1.98243 1.99849 2.00380 2.01481 2.02606 2.03698 2.04740 2.05862 2.06725 2.08474 2.09308 2.10633 2.11133 2.11853 2.12269 2.12880 2.15926 2.16998 2.18076 2.20387 2.21116 2.22456 2.23942 2.25674 2.27427 2.27951 2.29947 2.30388 2.32627 2.33888 2.35091 2.35778 2.36335 2.37586 2.38542 2.39643 2.41141 2.42758 2.43446 2.44613 2.46400 2.47278 2.48473 2.49177 2.49508 2.50467 2.51567 2.52727 2.54018 2.54384 2.54658 2.56879 2.57392 2.58093 2.58717 2.59486 2.60140 2.60644 2.62736 2.64005 2.64450 2.65521 2.65733 2.66189 2.67355 2.68271 2.69429 2.70261 2.71315 2.71948 2.73844 2.74368 2.74744 2.75513 2.76989 2.77781 2.79301 2.80074 2.81673 2.82489 2.82948 2.83927 2.84445 2.85795 2.86385 2.86983 2.89198 2.90369 2.91233 2.92710 2.93401 2.93977 2.94609 2.96411 2.97234 2.98108 2.99546 2.99803 3.01533 3.03804 3.05921 3.07248 3.11443 3.12363 3.15671 3.18833 3.20489 3.21956 3.24358 3.26118 3.26999 3.29006 3.31545 3.33091 3.35630 3.37270 3.37827 3.40547 3.42210 3.47694 3.52192 3.55141 3.55789 3.61611 3.62840 3.70867 3.75115 3.76644 3.79001 3.80817 3.82139 3.82592 3.83897 3.84055 3.85236 3.85802 3.88562 3.94096 4.00297 4.01285 4.03414 4.06103 4.13101 4.14448 4.15280 4.17342 4.18384 4.23355 4.27644 4.31395 4.49615 4.84943 4.89660 4.99402 5.12742 5.15449 5.25316 5.43156 5.71176 5.80025 9.77375 23.62891 23.76665 23.81313 23.86503 23.87912 23.93106 23.95802 23.96283 23.96780 23.97436 23.98338 24.02253 24.06316 24.09906 24.18783 24.21787 25.93011 25.95122 26.57352 35.60457 49.95604 50.04945 215.76746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.176179 -0.211276 -0.381578 0.464874 0.139420 -0.237252 -0.033208 0.346940 -0.173261 0.061898 -0.881692 -0.560569 -0.145004 -0.252786 -0.636555 -0.036702 -0.439937 -0.303805 -0.226659 -0.566848 0.204749 0.204548 0.152558 0.174420 0.183046 0.191450 0.176493 0.166687 0.175063 0.185084 0.177858 0.166077 0.247020 0.256171 0.147772 0.145785 0.159099 0.159279 0.160005 0.158053 0.149024 0.157579 -0.00000 -2.5916 -8.3129 4.3765 9.7455 -122.6586 -138.6277 -125.1036 -9.9321 9.7995 4.9821 6.1380 -9.8311 3.6930 -9.9321 9.7995 4.9821 2.1151 -80.8271 13.5608 -5.0595 -42.0254 -6.4948 6.1729 -8.0565 11.4147 21.1542 -4763.8330 -2946.1068 -1274.7932 -50.5188 137.2776 -42.5793 -8.9369 -14.5251 14.3120 -1231.1847 -1088.9450 -683.6863 6.4875 6.3619 -37.6771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-12T00:00:00.000 0 Electronic spectrum pethoxamid CONF368 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1288.6669335 RMSD=5.999e-09 PG=C01 [X(C16H22Cl1N1O2)] 0 -0.1328012212 3.8654830334 1.1138345477 0 -3.0978146453 -1.2585565735 0.2620485185 0 -1.622355847 1.3723654258 1.8044249933 0 -0.4274933733 -0.0359733294 0.4682013267 0 0.4845299597 -0.250218741 -0.6307282748 0 -0.8880865785 -1.2381018146 1.183692316 0 0.0770987078 -0.0747981316 -1.9048992682 0 1.8426228134 -0.679777404 -0.1966259149 0 -1.9115786457 -2.0317189187 0.3926824506 0 -0.8340211337 1.1956342095 0.8779476571 0 -1.3441469423 0.2546036239 -2.2735294396 0 1.0067680138 -0.1448773379 -3.0876218591 0 2.464524734 -0.0457194126 0.891024414 0 2.5091881319 -1.7477783662 -0.8150615975 0 -0.2581899743 2.3746320298 0.0887143571 0 -4.0618457825 -1.8494194657 -0.611762821 0 3.7292121247 -0.4414267545 1.3191832128 0 3.772692462 -2.1471646098 -0.3836688479 0 4.3907208701 -1.4917105293 0.6811059067 0 -5.2705900955 -0.9384894167 -0.6801957577 0 -1.3066561803 -0.9311742908 2.1404322085 0 -0.018808952 -1.8730339122 1.3746835995 0 -1.5135909809 -2.2856478314 -0.5998089607 0 -2.1205802426 -2.9720368599 0.9226238399 0 -2.0384492634 0.1828176684 -1.4385211126 0 -1.4029605157 1.2656315165 -2.6941065588 0 -1.6790735407 -0.4252678873 -3.0652802829 0 0.8001005078 0.6964239472 -3.7582672554 0 2.0610287301 -0.1146522709 -2.8154760142 0 0.8274474482 -1.0573668963 -3.667906097 0 1.9568743811 0.7617998981 1.4067157868 0 2.0273778481 -2.2799717276 -1.626611722 0 0.7356728406 2.1800178038 -0.300511936 0 -0.9289082924 2.6185902882 -0.7342921213 0 -4.3423937939 -2.8435116416 -0.2346163722 0 -3.6178548273 -1.9848257104 -1.6086222136 0 4.1969853529 0.0686203094 2.1543897267 0 4.2690514019 -2.9784586207 -0.8728307907 0 5.3732792108 -1.8031889929 1.0183716829 0 -6.0253784267 -1.3660117171 -1.3466879643 0 -4.9911652516 0.0473731539 -1.0623152368 0 -5.7166644727 -0.8121159792 0.3102149818 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H22ClNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1328,3.8655,1.1138;-3.0978,-1.2586,.262;-1.6224,1.3724,1.8044;-.4275,-.036,.4682;.4845,-.2502,-.6307;-.8881,-1.2381,1.1837;.0771,-.0748,-1.9049;1.8426,-.6798,-.1966;-1.9116,-2.0317,.3927;-.834,1.1956,.8779;-1.3441,.2546,-2.2735;1.0068,-.1449,-3.0876;2.4645,-.0457,.891;2.5092,-1.7478,-.8151;-.2582,2.3746,.0887;-4.0618,-1.8494,-.6118;3.7292,-.4414,1.3192;3.7727,-2.1472,-.3837;4.3907,-1.4917,.6811;-5.2706,-.9385,-.6802;-1.3067,-.9312,2.1404;-.0188,-1.873,1.3747;-1.5136,-2.2856,-.5998;-2.1206,-2.972,.9226;-2.0384,.1828,-1.4385;-1.403,1.2656,-2.6941;-1.6791,-.4253,-3.0653;.8001,.6964,-3.7583;2.061,-.1147,-2.8155;.8274,-1.0574,-3.6679;1.9569,.7618,1.4067;2.0274,-2.28,-1.6266;.7357,2.18,-.3005;-.9289,2.6186,-.7343;-4.3424,-2.8435,-.2346;-3.6179,-1.9848,-1.6086;4.197,.0686,2.1544;4.2691,-2.9785,-.8728;5.3733,-1.8032,1.0184;-6.0254,-1.366,-1.3467;-4.9912,.0474,-1.0623;-5.7167,-.8121,.3102; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pethoxam #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 pethoxamid CONF368 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1106 A 986 A 986 1419 1106 79 79 1753.3050256898 42 42 42 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 -0.0495309619 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.981022 0.000000 2.985184 3.387869 0.000000 3.965482 2.944117 2.279607 0.000000 4.512604 3.827138 3.605790 1.444069 0.000000 5.159643 2.394315 2.781906 1.472816 2.480345 0.000000 4.968161 4.022067 4.329147 2.426464 1.349179 3.438642 0.000000 5.126305 4.995327 4.496840 2.451511 1.489088 3.110270 2.530074 0.000000 6.201701 1.421971 3.696547 2.488215 3.156335 1.517584 3.614313 4.033492 0.000000 2.770459 3.395165 1.229254 1.360152 2.470864 2.453462 3.191923 3.440392 3.436920 0.000000 5.097062 3.434263 4.237512 2.905474 2.509522 3.793223 1.504770 3.916899 3.557799 3.328299 0.000000 5.918939 5.413702 5.757295 3.835733 2.513992 4.798931 1.505998 3.056571 4.918276 4.572878 2.519749 0.000000 4.700346 5.727670 4.421296 2.922780 2.505580 3.570355 3.676661 1.404199 4.831441 3.524420 4.960905 4.238456 0.000000 6.496880 5.730444 5.802298 3.633337 2.525055 3.974451 3.146692 1.402640 4.591563 4.765187 4.580923 3.160868 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10.136994 1.093557 4.776195 5.892724 4.545907 4.239354 4.192522 5.652524 5.276908 7.829206 8.411237 7.662310 7.909660 8.116409 7.138523 5.981919 2.512375 3.076067 10.122111 10.286261 11.156638 1.774100 1.774517 0.000000 C16H22ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0476,4.0586,.2863;2.8937,-1.0612,-.922;1.4152,1.9588,-1.336;.2559,.1791,-.5082;-.5973,-.4025,.5014;.6361,-.6954,-1.6306;-.1114,-.6937,1.7259;-1.9911,-.638,.0332;1.6781,-1.7271,-1.2394;.6767,1.4723,-.4822;1.3385,-.5292,2.0934;-.9728,-1.1701,2.8657;-2.6546,.346,-.7173;-2.6542,-1.8498,.2768;.185,2.3002,.7083;3.8876,-1.932,-.3781;-3.9539,.1391,-1.174;-3.9525,-2.0589,-.1843;-4.6101,-1.0631,-.9062;5.1264,-1.1155,-.0715;1.008,-.0731,-2.4424;-.2624,-1.2136,-1.9762;1.3304,-2.3127,-.3768;1.8263,-2.4204,-2.0797;1.9806,-.3066,1.2434;1.4534,.2666,2.8391;1.697,-1.4485,2.5703;-.7012,-.623,3.7752;-2.0396,-1.0358,2.6912;-.7891,-2.2306,3.0733;-2.1524,1.2792,-.9466;-2.1432,-2.6394,.8148;-.7903,1.9892,1.0678;.9096,2.2305,1.5188;4.1143,-2.7304,-1.0995;3.498,-2.408,.5334;-4.4529,.9163,-1.7428;-4.4457,-3.0051,.0111;-5.6199,-1.2259,-1.2668;5.9047,-1.7582,.3502;4.9009,-.3266,.6515;5.5182,-.6503,-.9804; 0.3463287 0.2273566 0.1763039 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= 986 RedAO= T EigKep= 1.19D-06 NBF= 986 NBsUse= 982 1.00D-06 EigRej= 9.78D-07 NBFU= 982 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= 1094 1092 1094 1094 1094 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1288.67263245532 -1288.72542227548 -0.052789820159 -1288.72541440631 0.000007869175 -1288.72564689286 -0.000232486546 -1288.72567541517 -0.000028522318 -1288.72568005927 -0.000004644100 -1288.72568046575 -0.000000406478 -1288.72568049128 -0.000000025526 -1288.72568049319 -0.000000001914 -1288.72568049318 0.000000000014 -1288.72568049326 -0.000000000079 -1288.72568049 11 1.283620373341e+03 -6.528277529232e+03 2.202677706848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244249431 LenY= 4243025089 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.52510 0.52767 0.53659 0.53854 0.54401 0.54640 0.54734 0.55106 0.55218 0.55803 0.56007 0.56361 0.56831 0.57162 0.57394 0.58030 0.58231 0.58418 0.58616 0.58952 0.59803 0.60253 0.60463 0.61093 0.61329 0.61673 0.62092 0.62360 0.62650 0.63455 0.63511 0.63542 0.64106 0.64301 0.64843 0.65154 0.65352 0.65907 0.66272 0.66679 0.67376 0.67657 0.68003 0.68557 0.69507 0.70157 0.70484 0.70906 0.71337 0.71708 0.71769 0.72324 0.72613 0.72956 0.73222 0.73427 0.74732 0.74805 0.75268 0.76229 0.76556 0.77264 0.77414 0.78586 0.78829 0.79355 0.79728 0.80864 0.81580 0.81707 0.82470 0.83317 0.83578 0.83652 0.83947 0.84414 0.85493 0.85882 0.86363 0.87088 0.87536 0.88028 0.88421 0.89217 0.89777 0.90797 0.91254 0.91915 0.92214 0.93545 0.93977 0.94812 0.95280 0.96047 0.96924 0.97352 0.98043 0.99121 0.99646 1.00185 1.00481 1.01095 1.01757 1.01894 1.02718 1.03448 1.03617 1.04947 1.05299 1.05750 1.06374 1.07347 1.07677 1.08007 1.08452 1.09157 1.09858 1.10414 1.10755 1.10961 1.11521 1.12290 1.12403 1.13465 1.13573 1.13823 1.14403 1.14642 1.15278 1.15982 1.16251 1.16375 1.16831 1.17116 1.17302 1.18023 1.18267 1.18679 1.19088 1.19330 1.19560 1.19984 1.20483 1.20806 1.21439 1.21980 1.22452 1.22720 1.23540 1.23569 1.24247 1.24847 1.25340 1.25845 1.26051 1.26227 1.26531 1.27412 1.28222 1.28556 1.29108 1.29385 1.29738 1.30196 1.30621 1.31159 1.31658 1.32099 1.32422 1.32980 1.33330 1.33613 1.34035 1.34923 1.35193 1.35365 1.36669 1.36891 1.37619 1.37795 1.38435 1.38894 1.39245 1.39856 1.40063 1.40412 1.41347 1.41507 1.42120 1.42216 1.42829 1.43381 1.43965 1.44120 1.44235 1.44958 1.45966 1.46221 1.47015 1.47155 1.47947 1.48421 1.49501 1.49813 1.50792 1.50895 1.51496 1.51870 1.52655 1.52986 1.53536 1.53883 1.54360 1.55631 1.56551 1.58077 1.58182 1.58785 1.59701 1.60548 1.61428 1.62053 1.62356 1.62566 1.63864 1.64349 1.64961 1.65568 1.67318 1.67769 1.68137 1.68988 1.69308 1.70743 1.71444 1.72019 1.73359 1.74125 1.76442 1.76776 1.77964 1.78558 1.78734 1.79358 1.80006 1.81126 1.82124 1.83161 1.83699 1.84275 1.85109 1.86370 1.87581 1.88419 1.89955 1.90861 1.92071 1.93106 1.93279 1.94216 1.96384 1.96483 1.97753 1.98284 2.00129 2.00777 2.01213 2.01654 2.01984 2.02335 2.03636 2.04207 2.06041 2.07183 2.07645 2.08826 2.09550 2.09694 2.09873 2.11141 2.12042 2.12439 2.13217 2.14002 2.14671 2.15018 2.15767 2.15898 2.16962 2.17845 2.19388 2.19570 2.20568 2.21770 2.22058 2.23871 2.25360 2.25922 2.26446 2.27725 2.28456 2.29118 2.29580 2.30121 2.30721 2.31536 2.33282 2.35104 2.36285 2.37254 2.38593 2.40565 2.41628 2.42878 2.43734 2.45441 2.46656 2.47290 2.48908 2.49546 2.51599 2.52966 2.54150 2.55667 2.57794 2.58104 2.59832 2.61257 2.64674 2.66130 2.67267 2.68677 2.69217 2.71144 2.72805 2.73876 2.75712 2.76639 2.78348 2.78375 2.79246 2.80424 2.81597 2.82398 2.83437 2.83980 2.84141 2.85331 2.85898 2.86738 2.88277 2.89073 2.89242 2.90036 2.90604 2.91464 2.92145 2.93018 2.93357 2.93401 2.94137 2.95141 2.95550 2.96002 2.97326 2.97550 2.98096 2.99033 3.00997 3.02551 3.02915 3.03209 3.04041 3.04968 3.05224 3.06210 3.06983 3.07855 3.08308 3.09021 3.10265 3.10642 3.11802 3.12194 3.13477 3.14502 3.15245 3.15573 3.16259 3.17257 3.17608 3.18466 3.19230 3.19749 3.21068 3.21414 3.22392 3.22526 3.23185 3.23736 3.24081 3.24815 3.25487 3.26666 3.27949 3.28619 3.28795 3.29836 3.30227 3.30914 3.31284 3.31622 3.32895 3.33551 3.34318 3.35003 3.35205 3.36451 3.37838 3.38369 3.38916 3.39163 3.40332 3.40759 3.42000 3.42342 3.43736 3.44375 3.45125 3.45557 3.45794 3.48102 3.49235 3.49533 3.50105 3.52149 3.53239 3.53377 3.54645 3.56577 3.57286 3.58432 3.59320 3.59976 3.61014 3.61673 3.62412 3.63247 3.65303 3.67072 3.67614 3.68248 3.68813 3.69702 3.70726 3.71896 3.72460 3.73608 3.74157 3.75371 3.76585 3.77799 3.78544 3.80088 3.80266 3.81512 3.82326 3.82852 3.84591 3.86325 3.87077 3.87829 3.89444 3.90522 3.92880 3.94188 3.94951 3.95409 3.96197 3.99711 4.00536 4.01081 4.02048 4.03714 4.05444 4.07197 4.09565 4.09974 4.12551 4.13184 4.14006 4.17165 4.17639 4.18528 4.19517 4.20197 4.21724 4.22395 4.23958 4.25053 4.27026 4.29048 4.30209 4.30586 4.31343 4.31774 4.32010 4.32546 4.33887 4.34321 4.34962 4.35278 4.36304 4.37344 4.38100 4.38688 4.39870 4.40766 4.41316 4.41480 4.42331 4.43264 4.44568 4.45450 4.45943 4.47881 4.48361 4.48825 4.49190 4.50368 4.51776 4.52178 4.53393 4.54967 4.55675 4.55836 4.56216 4.57199 4.57447 4.58405 4.58917 4.59813 4.60838 4.61691 4.63363 4.64149 4.65267 4.66052 4.66419 4.67212 4.68034 4.69606 4.71100 4.71414 4.73779 4.74323 4.74859 4.75952 4.76791 4.77538 4.80583 4.81346 4.83136 4.85001 4.85700 4.88711 4.89943 4.93280 4.95350 4.97914 5.00210 5.01774 5.02185 5.07601 5.14663 5.17035 5.18143 5.19531 5.23056 5.24141 5.27349 5.27545 5.30547 5.31994 5.35106 5.36368 5.38791 5.41544 5.43579 5.45594 5.48120 5.49394 5.52945 5.57124 5.58989 5.60532 5.65564 5.68252 5.69666 5.70579 5.72315 5.73686 5.74242 5.75993 5.77022 5.78919 5.79735 5.81391 5.83443 5.84904 5.87607 5.89138 5.89855 5.90867 5.92933 5.94811 5.95961 5.96403 5.97502 5.98914 6.03064 6.11578 6.18217 6.21736 6.26497 6.31683 6.45500 6.63586 6.64503 6.72661 6.94996 7.09803 7.10509 7.16143 7.17583 7.18897 7.21758 7.22196 7.23034 7.24103 7.26746 7.27419 7.29311 7.31057 7.31264 7.31854 7.33398 7.34347 7.37947 7.39350 7.41437 7.43046 7.43709 7.45036 7.45779 7.46202 7.46524 7.47190 7.48302 7.48432 7.51535 7.52985 7.54284 7.55451 7.60593 7.62701 7.65238 7.68215 7.69891 7.72999 7.75654 7.76416 7.77815 7.80648 7.83204 7.86646 7.87804 7.90228 7.91332 7.94021 7.95147 7.96744 7.97408 7.98534 7.99811 8.00455 8.02751 8.05284 8.08510 8.09884 8.12001 8.12730 8.15618 8.18082 8.25016 8.28329 8.29044 8.30272 8.31400 8.37529 8.38525 8.41848 8.44607 8.45857 8.48200 8.49485 8.52089 8.57244 8.67397 8.87284 9.38606 10.04694 10.64062 10.70330 10.94037 11.25634 11.43882 14.42322 14.48017 14.50165 14.53478 14.57289 14.69567 14.84142 14.91957 15.12155 15.15555 24.01995 24.27108 24.27849 24.34277 24.39109 24.46727 24.51318 24.56487 24.59568 24.94159 24.99529 25.15803 25.35474 25.40794 25.66172 25.79052 26.16098 26.29568 28.02623 36.21007 50.27832 50.47235 216.08754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.552611 -0.605098 -0.824201 0.214187 0.161902 -0.072812 0.112139 0.763258 0.057749 0.760314 -0.689635 -0.667030 -0.421507 -0.248419 -0.154659 0.084830 -0.333067 -0.419236 -0.456657 -0.556203 0.185130 0.187982 0.180300 0.144800 0.219075 0.182162 0.162334 0.156291 0.185606 0.171308 0.183585 0.165094 0.267962 0.237812 0.141151 0.157008 0.149597 0.151309 0.152945 0.152167 0.158948 0.154186 -0.00000 -2.5140 -8.1456 4.2782 9.5381 -122.5592 -138.6237 -124.9330 -9.5332 9.5109 4.8939 6.1461 -9.9184 3.7723 -9.5332 9.5109 4.8939 3.0851 -78.6678 12.9173 -4.7089 -40.2032 -6.5753 6.2863 -7.5097 11.0663 20.6861 -4771.4695 -2944.2005 -1274.8706 -47.9879 130.9488 -39.0536 -9.2977 -15.1060 14.4419 -1234.0341 -1087.3362 -682.7743 6.8847 6.3386 -36.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-12T00:00:00.000 0 Single Point pethoxamidCONF368 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1288.7256805 RMSD=7.981e-09 Dipole=1.0679903,-2.4333723,-2.6494933 Quadrupole=3.7709238,-3.9507367,0.179813,4.2261265,9.191664,-6.1448238 PG=C01 [X(C16H22Cl1N1O2)] 0 -0.1328012212 3.8654830334 1.1138345477 0 -3.0978146453 -1.2585565735 0.2620485185 0 -1.622355847 1.3723654258 1.8044249933 0 -0.4274933733 -0.0359733294 0.4682013267 0 0.4845299597 -0.250218741 -0.6307282748 0 -0.8880865785 -1.2381018146 1.183692316 0 0.0770987078 -0.0747981316 -1.9048992682 0 1.8426228134 -0.679777404 -0.1966259149 0 -1.9115786457 -2.0317189187 0.3926824506 0 -0.8340211337 1.1956342095 0.8779476571 0 -1.3441469423 0.2546036239 -2.2735294396 0 1.0067680138 -0.1448773379 -3.0876218591 0 2.464524734 -0.0457194126 0.891024414 0 2.5091881319 -1.7477783662 -0.8150615975 0 -0.2581899743 2.3746320298 0.0887143571 0 -4.0618457825 -1.8494194657 -0.611762821 0 3.7292121247 -0.4414267545 1.3191832128 0 3.772692462 -2.1471646098 -0.3836688479 0 4.3907208701 -1.4917105293 0.6811059067 0 -5.2705900955 -0.9384894167 -0.6801957577 0 -1.3066561803 -0.9311742908 2.1404322085 0 -0.018808952 -1.8730339122 1.3746835995 0 -1.5135909809 -2.2856478314 -0.5998089607 0 -2.1205802426 -2.9720368599 0.9226238399 0 -2.0384492634 0.1828176684 -1.4385211126 0 -1.4029605157 1.2656315165 -2.6941065588 0 -1.6790735407 -0.4252678873 -3.0652802829 0 0.8001005078 0.6964239472 -3.7582672554 0 2.0610287301 -0.1146522709 -2.8154760142 0 0.8274474482 -1.0573668963 -3.667906097 0 1.9568743811 0.7617998981 1.4067157868 0 2.0273778481 -2.2799717276 -1.626611722 0 0.7356728406 2.1800178038 -0.300511936 0 -0.9289082924 2.6185902882 -0.7342921213 0 -4.3423937939 -2.8435116416 -0.2346163722 0 -3.6178548273 -1.9848257104 -1.6086222136 0 4.1969853529 0.0686203094 2.1543897267 0 4.2690514019 -2.9784586207 -0.8728307907 0 5.3732792108 -1.8031889929 1.0183716829 0 -6.0253784267 -1.3660117171 -1.3466879643 0 -4.9911652516 0.0473731539 -1.0623152368 0 -5.7166644727 -0.8121159792 0.3102149818