Gaussian 16 GINC-DUBNIO APULGAR Optimization florpyrauxifen CONF1 octanol EM64L-G16RevC.01 7-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 88 88 548 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C13H8Cl2F2N2O3)] C1[X(C13H8Cl2F2N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 341.05350639999983 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8935,-.6516,.1317;-5.3566,1.2137,.2924;-1.3665,-1.382,-1.3233;.1844,-2.1774,.8783;-4.1038,-.8611,-1.2562;2.8131,3.1714,-.3459;4.5135,1.9517,-1.1175;1.3088,1.054,-.1325;2.8529,-2.6594,.8662;-.9481,.3294,.2199;.5016,.0492,.1802;-1.8432,-.4171,-.527;1.0057,-1.1889,.5062;-1.4382,1.3939,.968;2.3764,-1.459,.5022;-3.2152,-.1806,-.5223;2.6168,.8527,-.1662;3.1937,-.3772,.128;-2.7923,1.6731,.9886;-3.6667,.8817,.2619;3.434,2.0319,-.5914;-4.0458,-2.2847,-1.2962;-.7548,2.0022,1.5443;-3.1703,2.4943,1.5812;2.2299,-3.4394,.9834;3.8229,-2.8834,.7289;-3.6958,-2.7076,-.3539;-3.42,-2.6407,-2.1125;-5.0643,-2.6266,-1.4697;3.3528,3.9095,-.6684; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4125756/Gau-85737.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4125756/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/florp #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 florpyrauxifen CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 13 14 14 15 16 17 17 19 19 22 22 22 18 20 12 13 16 22 21 30 21 11 17 15 25 26 11 12 14 13 16 15 19 23 18 20 18 21 20 24 27 28 29 1.7219 1.7225 1.3388 1.3379 1.3385 1.4253 1.3207 0.9696 1.2035 1.3262 1.3238 1.3418 1.0051 1.0049 1.4771 1.3843 1.3903 1.376 1.3922 1.397 1.3827 1.0813 1.4065 1.3955 1.3899 1.4965 1.3852 1.0809 1.0906 1.0885 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 21 11 15 15 25 11 11 12 8 8 10 3 3 10 4 4 11 10 10 19 9 9 13 5 5 12 8 8 18 1 1 15 14 14 20 2 2 16 6 6 7 5 5 5 27 27 28 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 30 17 25 26 26 12 14 14 10 13 13 10 16 16 11 15 15 19 23 23 13 18 18 12 20 20 18 21 21 15 17 17 20 24 24 16 19 19 7 17 17 27 28 29 28 29 29 119.7474 109.4667 119.4846 120.384 120.3391 116.1803 121.188 120.374 118.3779 117.3861 120.9682 121.5952 118.6408 118.3813 122.9417 120.3847 117.4038 122.1871 120.5152 119.653 119.8299 121.3696 123.6339 114.9744 124.4753 118.7117 116.7471 122.6326 115.2792 122.0548 116.7744 123.4524 119.7153 119.6693 120.2674 120.0555 118.2991 119.9936 121.7004 124.0884 111.7326 124.1631 112.0957 111.7821 106.2704 109.6718 108.4405 108.4084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 30 30 17 17 11 11 25 25 26 26 12 12 14 14 11 11 14 14 11 11 12 12 8 8 10 10 3 3 10 10 4 4 11 11 10 10 23 23 9 9 13 13 5 5 12 12 8 8 21 21 8 8 18 18 14 14 24 24 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 16 16 22 22 22 21 21 11 11 17 17 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 20 20 20 20 12 20 27 28 29 7 17 10 13 18 21 13 18 13 18 8 13 8 13 3 16 3 16 19 23 19 23 4 15 4 15 5 20 5 20 9 18 9 18 20 24 20 24 1 17 1 17 2 19 2 19 1 15 1 15 6 7 6 7 2 16 2 16 46.7154 -136.3394 32.7766 -90.8294 151.0788 1.0581 -177.5432 179.2798 1.8265 -0.6659 177.2702 11.5199 -170.2777 170.8698 -10.9278 125.0924 -57.4713 -52.0422 125.3941 -1.9014 -179.6729 175.2888 -2.4827 178.865 -1.6432 1.6511 -178.8571 176.976 -1.1784 -0.3691 -178.5235 0.5196 -176.4802 178.2966 1.2967 -0.4721 -178.8211 177.7345 -0.6145 0.2696 179.2542 -179.2213 -0.2367 0.7395 -176.5894 179.0464 1.7175 2.5945 -176.4479 179.7747 0.7323 -178.3119 -1.1702 3.8901 -178.9682 25.4275 -153.1725 -156.6232 24.7768 179.4722 -1.5013 0.4855 179.5119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 548 A 890 570 2075.3220267308 30 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= 548 RedAO= T EigKep= 1.05D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 6.75D-07 NBFU= 546 Berny optimization. local minimum Step number 34 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00322 0.00404 0.00833 0.01435 0.01842 0.01924 0.01977 0.02045 0.02116 0.02200 0.02215 0.02242 0.02263 0.02277 0.02289 0.02304 0.02359 0.02441 0.02499 0.02559 0.02675 0.03025 0.04357 0.07293 0.10323 0.10837 0.14818 0.15843 0.15978 0.16005 0.16024 0.16096 0.16437 0.18159 0.21560 0.22201 0.22665 0.23852 0.24207 0.24682 0.24708 0.24954 0.24958 0.25069 0.25139 0.25295 0.25511 0.26446 0.27136 0.28206 0.30576 0.31429 0.33385 0.33674 0.34541 0.34834 0.35073 0.35848 0.35905 0.36331 0.38552 0.38842 0.43030 0.44261 0.44397 0.45643 0.46723 0.46893 0.47036 0.47785 0.48471 0.48746 0.51825 0.53151 0.54180 0.55634 0.56530 0.57602 0.59188 0.60177 0.60934 0.64815 0.99554 -4.84296302e-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 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 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 3.31291 3.31339 2.55713 2.56051 2.57374 2.73591 2.52919 1.83876 2.28809 2.53522 2.52158 2.55991 1.90721 1.90675 2.80148 2.62802 2.64665 2.61427 2.64067 2.65314 2.62269 2.04611 2.66752 2.64208 2.63682 2.84446 2.63177 2.04538 2.06667 2.06501 2.05822 2.00727 1.90179 2.07818 2.07767 2.09133 2.03220 2.13293 2.09923 2.05057 2.04668 2.10261 2.13327 2.09128 2.04114 2.15010 2.10332 2.03551 2.14357 2.11530 2.07597 2.09190 2.10970 2.16832 2.00422 2.10710 2.12771 2.04679 2.14921 2.00351 2.12968 2.05496 2.13922 2.08794 2.08677 2.10351 2.09289 2.07582 2.09078 2.11656 2.16104 1.95414 2.16772 1.92320 1.93419 1.84757 1.92222 1.91826 1.91714 1.34735 -1.85635 1.06347 -1.06858 3.13678 0.03495 -3.08197 3.14122 0.03657 -0.01869 3.08119 0.23608 -2.95488 2.93895 -0.25200 2.29264 -0.88658 -0.81529 2.28867 -0.03039 -3.13161 3.07843 -0.02279 3.13042 -0.01793 0.02093 -3.12742 3.07235 -0.02521 -0.03043 -3.12799 -0.01374 -3.09602 3.08856 0.00628 -0.00733 -3.10396 3.09183 -0.00480 -0.00307 3.13144 -3.13784 -0.00333 0.02072 -3.07256 3.11563 0.02235 0.06482 -3.06874 -3.13683 0.01279 -3.10261 -0.01176 0.08365 -3.10868 0.78309 -2.33371 -2.39970 0.76668 3.13528 -0.01440 0.00073 3.13423 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 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-0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00008 0.00008 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00003 0.00001 -0.00007 -0.00000 0.00007 -0.00001 -0.00000 -0.00030 -0.00030 -0.00003 -0.00007 -0.00003 -0.00008 -0.00005 -0.00001 -0.00001 -0.00005 -0.00013 -0.00033 -0.00025 0.00033 0.00042 -0.00001 -0.00000 0.00001 0.00001 0.00008 0.00003 0.00006 0.00001 -0.00005 -0.00004 -0.00004 -0.00002 0.00004 0.00008 0.00003 0.00008 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00005 -0.00001 -0.00009 0.00002 0.00002 0.00000 0.00001 -0.00006 -0.00005 0.00002 0.00004 -0.00010 -0.00005 -0.00009 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0.00004 -0.00005 -0.00017 -0.00017 -0.00029 -0.00002 0.00006 -0.00010 -0.00001 0.00002 0.00003 0.00014 0.00015 -0.00001 0.00003 -0.00007 -0.00003 -0.00006 -0.00003 -0.00007 -0.00004 0.00005 0.00007 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00007 -0.00006 -0.00016 -0.00004 -0.00013 0.00005 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00007 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00013 0.00014 0.00015 -0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00006 0.00005 -0.00005 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00006 -0.00001 0.00005 -0.00000 -0.00001 -0.00002 -0.00000 0.00011 0.00003 -0.00022 -0.00023 -0.00026 0.00003 -0.00004 0.00019 0.00006 -0.00001 -0.00007 -0.00056 -0.00048 0.00052 0.00060 0.00006 0.00019 0.00022 0.00034 0.00016 0.00019 0.00001 0.00004 -0.00020 -0.00013 -0.00005 0.00002 -0.00001 -0.00009 -0.00014 -0.00022 -0.00003 0.00005 -0.00007 0.00001 0.00005 -0.00002 0.00013 0.00006 0.00001 0.00005 -0.00006 -0.00002 -0.00013 -0.00008 -0.00005 -0.00001 -0.00005 0.00002 -0.00013 -0.00006 0.00003 -0.00001 0.00009 0.00004 0.00042 0.00035 0.00037 0.00030 0.00012 0.00005 0.00008 0.00001 3.31295 3.31341 2.55715 2.56052 2.57378 2.73591 2.52917 1.83877 2.28809 2.53524 2.52159 2.55985 1.90720 1.90673 2.80147 2.62804 2.64664 2.61427 2.64066 2.65316 2.62269 2.04611 2.66754 2.64207 2.63678 2.84444 2.63178 2.04538 2.06669 2.06500 2.05822 2.00729 1.90182 2.07813 2.07780 2.09147 2.03235 2.13291 2.09925 2.05055 2.04664 2.10262 2.13331 2.09130 2.04111 2.15010 2.10334 2.03548 2.14358 2.11531 2.07596 2.09190 2.10970 2.16834 2.00420 2.10708 2.12771 2.04680 2.14926 2.00352 2.12962 2.05501 2.13916 2.08794 2.08676 2.10352 2.09288 2.07583 2.09078 2.11655 2.16108 1.95417 2.16766 1.92318 1.93424 1.84757 1.92221 1.91824 1.91714 1.34746 -1.85632 1.06325 -1.06881 3.13653 0.03498 -3.08201 3.14141 0.03663 -0.01870 3.08112 0.23552 -2.95536 2.93947 -0.25141 2.29270 -0.88640 -0.81508 2.28901 -0.03023 -3.13142 3.07844 -0.02274 3.13022 -0.01806 0.02087 -3.12741 3.07234 -0.02529 -0.03057 -3.12820 -0.01377 -3.09598 3.08849 0.00629 -0.00728 -3.10398 3.09195 -0.00475 -0.00306 3.13149 -3.13790 -0.00335 0.02059 -3.07264 3.11558 0.02234 0.06477 -3.06872 -3.13696 0.01273 -3.10258 -0.01178 0.08374 -3.10864 0.78351 -2.33336 -2.39933 0.76698 3.13540 -0.01435 0.00081 3.13424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001284 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.348828e-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 1 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 13 14 14 15 16 17 17 19 19 22 22 22 18 20 12 13 16 22 21 30 21 11 17 15 25 26 11 12 14 13 16 15 19 23 18 20 18 21 20 24 27 28 29 1.7531 1.7534 1.3532 1.355 1.362 1.4478 1.3384 0.973 1.2108 1.3416 1.3344 1.3546 1.0093 1.009 1.4825 1.3907 1.4005 1.3834 1.3974 1.404 1.3879 1.0828 1.4116 1.3981 1.3953 1.5052 1.3927 1.0824 1.0936 1.0928 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 21 11 15 15 25 11 11 12 8 8 10 3 3 10 4 4 11 10 10 19 9 9 13 5 5 12 8 8 18 1 1 15 14 14 20 2 2 16 6 6 7 5 5 5 27 27 28 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 30 17 25 26 26 12 14 14 10 13 13 10 16 16 11 15 15 19 23 23 13 18 18 12 20 20 18 21 21 15 17 17 20 24 24 16 19 19 7 17 17 27 28 29 28 29 29 115.0081 108.9646 119.0707 119.0418 119.8244 116.4367 122.2077 120.2767 117.4888 117.2662 120.4709 122.2275 119.8217 116.9485 123.1918 120.5113 116.6259 122.8178 121.1976 118.9443 119.857 120.8766 124.2355 114.8333 120.7279 121.9089 117.2725 123.1409 114.7926 122.0217 117.7406 122.5682 119.6301 119.5629 120.5223 119.9136 118.9359 119.7927 121.2697 123.8187 111.964 124.2011 110.1911 110.821 105.8582 110.135 109.9082 109.8443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 16 16 16 30 30 17 17 11 11 25 25 26 26 12 12 14 14 11 11 14 14 11 11 12 12 8 8 10 10 3 3 10 10 4 4 11 11 10 10 23 23 9 9 13 13 5 5 12 12 8 8 21 21 8 8 18 18 14 14 24 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 16 16 22 22 22 21 21 11 11 17 17 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 20 20 20 12 20 27 28 29 7 17 10 13 18 21 13 18 13 18 8 13 8 13 3 16 3 16 19 23 19 23 4 15 4 15 5 20 5 20 9 18 9 18 20 24 20 24 1 17 1 17 2 19 2 19 1 15 1 15 6 7 6 7 2 16 2 77.1975 -106.3608 60.9325 -61.225 179.7245 2.0025 -176.5838 179.9788 2.0951 -1.0707 176.539 13.5264 -169.3019 168.3896 -14.4387 131.3588 -50.7974 -46.7129 131.1309 -1.7414 -179.4282 176.3813 -1.3055 179.3597 -1.0275 1.199 -179.1882 176.0329 -1.4442 -1.7433 -179.2204 -0.7872 -177.389 176.9615 0.3598 -0.4201 -177.8438 177.1486 -0.2751 -0.1756 179.4185 -179.7849 -0.1908 1.187 -176.0449 178.5124 1.2804 3.714 -175.8261 -179.7272 0.7327 -177.7667 -0.6738 4.7928 -178.1143 44.8679 -133.7119 -137.4927 43.9275 179.6385 -0.8253 0.0418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0323700456 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8935,-.6516,.1317;-5.3566,1.2137,.2924;-1.3665,-1.3819,-1.3233;.1844,-2.1775,.8783;-4.1038,-.8611,-1.2562;2.8131,3.1714,-.3459;4.5135,1.9517,-1.1175;1.3088,1.054,-.1325;2.8529,-2.6594,.8662;-.9481,.3294,.2199;.5016,.0492,.1802;-1.8432,-.4171,-.527;1.0057,-1.1889,.5062;-1.4382,1.3939,.968;2.3764,-1.459,.5022;-3.2152,-.1806,-.5223;2.6168,.8527,-.1662;3.1937,-.3772,.128;-2.7923,1.6731,.9886;-3.6667,.8817,.2619;3.434,2.0319,-.5914;-4.0458,-2.2847,-1.2962;-.7548,2.0022,1.5443;-3.1703,2.4943,1.5812;2.2299,-3.4394,.9834;3.8229,-2.8833,.7289;-3.6958,-2.7076,-.3539;-3.42,-2.6407,-2.1125;-5.0643,-2.6266,-1.4697;3.3528,3.9095,-.6684; 0.000000 10.419643 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1.341813 3.785554 2.427600 4.466515 1.397042 4.786124 0.000000 8.148638 2.681995 2.345712 4.184049 1.338483 6.899745 8.039520 4.705564 6.700273 2.439354 3.789528 1.392201 4.459867 2.803173 5.826607 0.000000 2.745048 7.994640 4.711556 4.023545 7.020790 2.333904 2.389688 1.323783 3.668245 3.623692 2.289008 4.651211 2.686249 4.245233 2.418329 5.933448 0.000000 1.721858 8.698511 4.889909 3.586012 7.443383 3.600204 2.952485 2.380913 2.422684 4.202628 2.726152 5.079458 2.364161 5.029548 1.406511 6.444755 1.389938 0.000000 8.075272 2.696535 4.087878 4.868243 3.630663 5.953627 7.608415 4.296395 7.117112 2.407769 3.760313 2.750732 4.780023 1.382732 6.063144 2.428521 5.591448 6.385586 0.000000 8.697394 1.722455 3.595497 4.956736 2.352317 6.899208 8.364406 4.994043 7.443721 2.774401 4.251345 2.373643 5.116469 2.393132 6.484985 1.395450 6.298055 6.976165 1.385242 0.000000 3.139173 8.872719 5.935947 5.517148 8.101304 1.320666 1.203530 2.384044 4.946770 4.770739 3.622972 5.818176 4.180399 5.155342 3.808027 7.007995 1.496457 2.525694 6.433674 7.243698 0.000000 9.198775 4.059598 2.827436 4.757593 1.425342 8.815693 9.552065 6.416612 7.239373 4.327588 5.320325 2.988524 5.474245 5.045682 6.720170 2.390888 7.450508 7.620861 4.738781 3.549340 8.664784 0.000000 6.398565 4.833792 4.477704 4.335375 5.220922 4.203509 5.902785 2.822998 5.933426 2.142386 2.693224 3.365711 3.789515 1.081290 4.782284 3.884461 3.951534 4.822608 2.137422 3.373304 4.701963 6.105526 0.000000 8.776269 2.842630 5.168590 5.794247 4.492317 6.322430 8.162018 5.007354 7.959277 3.387894 4.628573 3.831626 5.671025 2.141722 6.896251 3.403127 6.264048 7.131404 1.080906 2.141747 6.967879 5.646631 2.465416 0.000000 3.948646 8.926549 4.742186 2.405754 7.195837 6.768254 6.220371 4.720598 1.005132 4.988689 3.975268 5.292096 2.605951 6.067627 2.043300 6.521978 4.460181 3.322312 7.166610 7.345906 5.819401 6.776063 6.231715 8.045383 0.000000 2.546273 10.061724 5.778891 3.709319 8.418021 6.231728 5.221520 4.750275 1.004937 5.774387 4.464542 6.305913 3.295022 6.784614 2.042693 7.642304 4.026651 2.652911 8.036740 8.395664 5.104357 8.147151 6.744533 8.862839 1.706308 0.000000 8.845266 4.307260 2.850012 4.105501 2.095324 8.770854 9.470243 6.264532 6.661527 4.135527 5.050071 2.951037 5.014984 4.864862 6.258039 2.577861 7.249765 7.288884 4.670062 3.641909 8.564703 1.090578 5.868172 5.574970 6.118645 7.598264 0.000000 8.837805 4.938656 2.534582 4.706488 2.089950 8.703567 9.220683 6.319203 6.944195 4.513525 5.279290 3.153524 5.343419 5.449373 6.467675 2.936521 7.241129 7.340577 5.349773 4.255169 8.433549 1.088506 6.483269 6.330389 6.491855 7.784063 1.781415 0.000000 10.277339 4.235357 3.904422 5.767502 2.021180 9.845471 10.621719 7.480083 8.254692 5.341928 6.392317 4.018267 6.543438 5.937706 7.785625 3.209390 8.532514 8.706754 5.449149 4.154577 9.731181 1.088289 7.005924 6.254495 7.738522 9.158743 1.767650 1.765613 0.000000 4.880326 9.167484 7.120368 7.034292 8.871583 0.969570 2.319865 3.552314 6.764193 5.665978 4.873503 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0.1211170 0.1031836 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 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= 548 RedAO= T EigKep= 1.13D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.39D-07 NBFU= 546 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 1 -3.15121378e-01 -1.71534956e+00 -1.05749851e+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 17 17 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014906762 -0.003341837 0.000758069 -0.015138652 0.004061032 0.001416661 0.003020253 -0.011159780 -0.008806094 -0.007373036 -0.010189793 0.003379358 -0.007343030 0.001097441 -0.007887879 -0.007151070 0.014128980 0.003983363 0.014735577 0.002527852 -0.008174098 -0.005476532 0.009260062 -0.001936110 0.002784207 -0.009154598 0.003627821 0.002161587 0.000593330 -0.000467201 -0.006318864 -0.001515528 0.001874375 -0.001801225 0.004311105 0.005239800 0.005245992 0.003481736 -0.002181891 0.001377840 0.003242966 0.003175707 -0.002952937 0.003092647 -0.002097936 0.003972342 0.002173223 0.004165670 0.006484170 0.001096120 -0.001552892 -0.003979025 0.000365489 0.001107188 -0.000466700 0.003366458 0.003087465 0.006617452 0.001196006 0.000222900 -0.006052238 -0.009536803 0.002204137 -0.001429908 -0.012548267 -0.001501590 0.001221861 0.000238236 0.000212509 -0.000992566 0.000752563 0.000362619 -0.003414754 -0.001729512 0.000439240 0.003269523 -0.000436554 -0.000369650 0.001403108 0.001535185 0.002298432 0.002967001 0.001046527 -0.001404771 -0.002161028 0.000637292 -0.000215540 0.001883889 0.001408422 -0.000959663 0.015138652 0.005243293 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1955.84619994108 -1955.84622652422 -0.000026583140 -1955.84622681618 -0.000000291954 -1955.84622686226 -0.000000046087 -1955.84622690055 -0.000000038285 -1955.84622690146 -0.000000000909 -1955.84622690192 -0.000000000466 -1955.84622690214 -0.000000000219 -1955.84622690204 0.000000000102 -1955.84622690185 0.000000000187 -1955.84622690 10 1.949866324667e+03 -8.728957075689e+03 2.766366012949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363948 LenY= 6605038478 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) PT287709.500S Thu Sep 8 01:47:34 2022 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 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.350222 0.290784 -0.178139 -0.162383 -0.156793 -0.222203 -0.342413 0.126950 -0.358752 1.017219 0.315891 -0.221374 -0.496812 -0.820886 -1.090309 -0.992071 -0.709809 1.585949 -0.915142 1.531502 -0.052695 -0.311090 0.171256 0.181881 0.313578 0.278673 0.174781 0.174665 0.173523 0.343996 -0.00000 -101.57563 -101.56590 -24.71681 -24.70958 -19.18480 -19.16017 -19.13551 -14.35010 -14.33485 -10.33069 -10.28385 -10.28118 -10.26678 -10.26283 -10.25828 -10.25300 -10.24973 -10.24669 -10.21923 -10.21223 -10.19712 -10.19576 -9.49014 -9.48040 -7.25488 -7.24507 -7.24492 -7.24450 -7.23533 -7.23474 -1.25681 -1.24863 -1.13009 -1.07543 -1.04210 -0.98809 -0.95571 -0.90673 -0.88950 -0.86208 -0.81365 -0.79681 -0.77416 -0.75352 -0.70288 -0.70089 -0.67059 -0.64468 -0.63174 -0.61964 -0.58827 -0.57662 -0.55838 -0.55493 -0.53097 -0.52757 -0.51755 -0.50686 -0.50322 -0.49703 -0.49262 -0.48351 -0.46933 -0.46522 -0.46230 -0.45701 -0.44581 -0.44095 -0.43208 -0.42467 -0.41440 -0.40487 -0.39971 -0.39075 -0.38156 -0.36346 -0.36013 -0.35453 -0.34669 -0.33636 -0.32791 -0.31776 -0.30201 -0.28934 -0.28389 -0.26289 -0.25301 -0.24916 -0.06572 -0.05863 -0.02823 -0.01855 -0.01167 -0.00626 0.00249 0.00996 0.01446 0.01680 0.02588 0.02885 0.03427 0.04096 0.04586 0.04669 0.05316 0.05607 0.06261 0.06459 0.07243 0.07638 0.07995 0.08501 0.08725 0.08887 0.09499 0.09626 0.09848 0.10009 0.11039 0.11192 0.11767 0.12043 0.12070 0.12538 0.12780 0.13164 0.13679 0.14320 0.14578 0.14662 0.14984 0.15350 0.15743 0.16113 0.16773 0.17146 0.17593 0.17745 0.18211 0.18402 0.18669 0.19109 0.19315 0.19680 0.20224 0.20325 0.20703 0.20738 0.21340 0.21756 0.22161 0.22344 0.22572 0.23055 0.23414 0.23606 0.23942 0.24219 0.24556 0.24758 0.24938 0.25547 0.25632 0.26192 0.26476 0.26763 0.27548 0.27818 0.28177 0.28348 0.28412 0.28944 0.29282 0.29590 0.29774 0.30094 0.30297 0.31085 0.31463 0.31770 0.31884 0.32277 0.32505 0.33153 0.33903 0.34534 0.34787 0.35327 0.35580 0.35614 0.36123 0.37089 0.37490 0.37956 0.38640 0.39469 0.39824 0.40516 0.40942 0.41052 0.41691 0.42846 0.44043 0.44182 0.45116 0.45277 0.45795 0.46733 0.47074 0.47165 0.47507 0.48291 0.48544 0.49396 0.50919 0.51294 0.52701 0.53893 0.54776 0.55125 0.56356 0.56466 0.57351 0.57998 0.58962 0.59453 0.59523 0.60867 0.61979 0.62298 0.62399 0.63335 0.64320 0.64690 0.65605 0.65773 0.66136 0.67308 0.67930 0.68095 0.69033 0.69561 0.69850 0.71025 0.71911 0.72908 0.73452 0.73762 0.74549 0.75106 0.75574 0.76886 0.77861 0.78173 0.78713 0.82568 0.82844 0.83262 0.84330 0.84431 0.85394 0.85426 0.85760 0.86534 0.86988 0.87712 0.88393 0.88789 0.89364 0.90477 0.91094 0.92584 0.93602 0.93967 0.94548 0.94835 0.95056 0.95524 0.97425 0.97802 0.97931 0.98679 0.99881 1.00150 1.00789 1.01401 1.02542 1.04305 1.05586 1.06341 1.07763 1.08990 1.09579 1.10464 1.11023 1.12080 1.12974 1.14534 1.15405 1.16678 1.17696 1.18032 1.19124 1.20539 1.21952 1.22904 1.24412 1.25420 1.27439 1.28376 1.28593 1.29593 1.30753 1.31267 1.32730 1.33794 1.34791 1.35671 1.38075 1.39412 1.41908 1.43530 1.44944 1.45672 1.47031 1.48497 1.49090 1.49706 1.49787 1.50927 1.51708 1.53240 1.53548 1.54367 1.56205 1.56766 1.57011 1.57039 1.58020 1.59083 1.59744 1.60662 1.61204 1.62151 1.63676 1.64105 1.65119 1.66698 1.68688 1.69107 1.71003 1.73323 1.73617 1.75089 1.75404 1.76478 1.79102 1.79337 1.79999 1.80988 1.83395 1.84666 1.85503 1.86542 1.88701 1.89493 1.89719 1.90954 1.92098 1.93582 1.94436 1.96029 1.96430 1.97484 1.98632 1.99937 2.00799 2.03175 2.04258 2.07375 2.09724 2.11496 2.11731 2.14724 2.16215 2.17012 2.19570 2.20484 2.21907 2.22672 2.25019 2.25855 2.27249 2.28530 2.29650 2.32256 2.33234 2.35007 2.37437 2.39210 2.41408 2.43283 2.46697 2.48293 2.49751 2.50273 2.52071 2.52306 2.52691 2.55249 2.56817 2.59123 2.59521 2.59606 2.61107 2.62076 2.64455 2.65840 2.66068 2.67823 2.71109 2.72638 2.73808 2.75024 2.76308 2.76748 2.80068 2.81252 2.81888 2.83055 2.84038 2.84881 2.86966 2.88662 2.89729 2.91743 2.95146 2.98396 2.99143 3.01093 3.01961 3.03164 3.04919 3.05709 3.08337 3.08743 3.09519 3.12261 3.13480 3.15261 3.15507 3.16794 3.18248 3.19331 3.22462 3.23434 3.28880 3.29319 3.34386 3.36187 3.36953 3.38388 3.39008 3.40501 3.45869 3.58251 3.59136 3.60419 3.63492 3.65736 3.71413 3.76097 3.79029 3.79390 3.80032 3.81780 3.82122 3.83772 3.85501 3.88496 3.93472 3.94889 3.96337 3.97320 3.99012 4.00989 4.04891 4.06970 4.09772 4.11167 4.11686 4.19217 4.24853 4.43879 4.51835 4.74662 4.82845 4.84726 4.88068 4.98994 5.03353 5.05133 5.14892 5.15244 5.27245 5.34537 5.40094 5.59336 5.73008 5.83506 6.32108 6.38131 6.49874 6.53933 6.75112 6.78594 9.78541 9.78693 23.46750 23.60089 23.79320 23.83250 23.86717 23.90461 23.91796 23.95281 23.98841 24.01025 24.02181 24.07983 24.15477 25.84007 25.85258 26.17952 26.24778 26.62944 26.70383 35.64523 35.69168 49.85359 49.95021 49.98879 66.79893 66.81941 215.77867 215.78350 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 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.394738 0.358348 -0.200904 -0.170091 -0.192579 -0.212369 -0.332608 0.150115 -0.357035 1.048548 0.338652 -0.413092 -0.547609 -0.838837 -1.180679 -0.683725 -0.769491 1.749277 -0.901585 1.497938 -0.236001 -0.312890 0.178579 0.185883 0.311250 0.284156 0.170504 0.171900 0.177292 0.332316 -0.00000 -3.15999515e-01 -1.46921282e+00 -1.58041928e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8032 -3.7344 -4.0170 5.5432 -147.6305 -110.7960 -145.6712 1.9159 3.2442 -2.4119 -12.9313 23.9032 -10.9719 1.9159 3.2442 -2.4119 12.5007 -26.1677 0.1680 -55.3696 -82.5640 -59.3758 10.9003 -3.7124 -9.1335 -1.3023 -9926.0378 -1655.4388 -510.8914 -128.7317 179.6807 -154.8845 30.9912 20.0771 -14.8636 -1544.7382 -1818.7516 -449.6413 -75.3515 23.9761 19.3176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1955.8462269 4.659E-9 1.144E-5 -9.6375842,17.4566937,-7.8191095,-2.5071459,2.2017736,2.8193814 C01 [X(C13H8Cl2F2N2O3)] 0.3139336 -1.520291 1.5317728 0.000005575 0.000009633 -0.000006125 -0.000004344 0.000000210 0.000001350 -0.000001218 -0.000005550 -0.000000435 0.000003466 -0.000002175 0.000004436 -0.000000661 -0.000036492 -0.000011834 0.000004940 -0.000010688 -0.000002711 0.000002963 -0.000012634 0.000000113 0.000000240 0.000019979 -0.000001623 -0.000006403 0.000010348 -0.000026288 0.000012028 0.000013631 0.000006373 -0.000009583 -0.000024539 0.000000472 -0.000007631 -0.000004837 -0.000006064 -0.000009254 0.000010579 0.000001068 -0.000011167 -0.000002816 -0.000004203 0.000005329 -0.000025262 0.000008000 0.000011207 0.000036185 0.000031475 0.000010261 -0.000026757 0.000007027 -0.000002646 0.000025983 -0.000009859 0.000011474 0.000003743 0.000001600 -0.000000052 -0.000012160 -0.000003798 -0.000004750 0.000023590 -0.000011667 -0.000004789 0.000018847 -0.000013083 0.000000994 0.000001013 -0.000002144 -0.000000240 0.000001494 -0.000000093 0.000000693 0.000001805 0.000008713 -0.000001825 0.000001083 0.000007061 0.000002192 -0.000004706 0.000009992 -0.000001929 -0.000008949 0.000007889 -0.000003951 0.000000910 0.000010663 -0.000000917 -0.000001470 -0.000006305 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0016,-.5651,.1313;-5.3897,1.1673,.1084;-1.3472,-1.4774,-1.4099;.2546,-2.2498,.63;-4.0095,-.9892,-1.4389;3.0532,3.2078,.2092;4.4053,2.1451,-1.2412;1.3517,1.0969,-.1184;2.9245,-2.6949,.6557;-.9178,.3074,.0957;.5419,.0483,.092;-1.8103,-.4687,-.6358;1.0689,-1.2068,.3384;-1.4416,1.3863,.8191;2.4493,-1.4629,.3536;-3.188,-.2358,-.6564;2.6721,.9046,-.1287;3.2635,-.3399,.0916;-2.8033,1.6543,.8252;-3.6672,.84,.0972;3.4857,2.1286,-.4537;-4.3041,-2.3097,-.9235;-.766,2.0143,1.3862;-3.1974,2.4855,1.3956;2.2862,-3.4766,.6688;3.8966,-2.9114,.4937;-4.8101,-2.2334,.043;-3.3903,-2.9007,-.8241;-4.9666,-2.7731,-1.6534;3.572,3.9811,-.0728; Gaussian 16 GINC-DUBNIO APULGAR Optimization florpyrauxifen CONF1 octanol EM64L-G16RevC.01 84 C1[X(C13H8Cl2F2N2O3)] 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 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0016,-.5651,.1313;-5.3897,1.1673,.1084;-1.3472,-1.4774,-1.4099;.2546,-2.2498,.63;-4.0095,-.9892,-1.4389;3.0532,3.2078,.2092;4.4053,2.1451,-1.2412;1.3517,1.0969,-.1184;2.9245,-2.6949,.6557;-.9178,.3074,.0957;.5419,.0483,.092;-1.8103,-.4687,-.6358;1.0689,-1.2068,.3384;-1.4416,1.3863,.8191;2.4493,-1.4629,.3536;-3.188,-.2358,-.6564;2.6721,.9046,-.1287;3.2635,-.3399,.0916;-2.8033,1.6543,.8252;-3.6672,.8399,.0972;3.4857,2.1286,-.4537;-4.3041,-2.3097,-.9235;-.766,2.0143,1.3862;-3.1974,2.4855,1.3956;2.2862,-3.4766,.6688;3.8966,-2.9114,.4937;-4.8101,-2.2334,.043;-3.3903,-2.9007,-.8241;-4.9666,-2.7731,-1.6534;3.572,3.9811,-.0728; Optimization florpyrauxifen CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/2_herbicidas/group4/florpyrauxifen/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 13 14 14 15 16 17 17 19 19 22 22 22 18 20 12 13 16 22 21 30 21 11 17 15 25 26 11 12 14 13 16 15 19 23 18 20 18 21 20 24 27 28 29 1.7531 1.7534 1.3532 1.355 1.362 1.4478 1.3384 0.973 1.2108 1.3416 1.3344 1.3546 1.0093 1.009 1.4825 1.3907 1.4005 1.3834 1.3974 1.404 1.3879 1.0828 1.4116 1.3981 1.3953 1.5052 1.3927 1.0824 1.0936 1.0928 1.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 21 11 15 15 25 11 11 12 8 8 10 3 3 10 4 4 11 10 10 19 9 9 13 5 5 12 8 8 18 1 1 15 14 14 20 2 2 16 6 6 7 5 5 5 27 27 28 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 30 17 25 26 26 12 14 14 10 13 13 10 16 16 11 15 15 19 23 23 13 18 18 12 20 20 18 21 21 15 17 17 20 24 24 16 19 19 7 17 17 27 28 29 28 29 29 115.0081 108.9646 119.0707 119.0418 119.8244 116.4367 122.2077 120.2767 117.4888 117.2662 120.4709 122.2275 119.8217 116.9485 123.1918 120.5113 116.6259 122.8178 121.1976 118.9443 119.857 120.8766 124.2355 114.8333 120.7279 121.9089 117.2725 123.1409 114.7926 122.0217 117.7406 122.5682 119.6301 119.5629 120.5223 119.9136 118.9359 119.7927 121.2697 123.8187 111.964 124.2011 110.1911 110.821 105.8582 110.135 109.9082 109.8443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 16 16 16 30 30 17 17 11 11 25 25 26 26 12 12 14 14 11 11 14 14 11 11 12 12 8 8 10 10 3 3 10 10 4 4 11 11 10 10 23 23 9 9 13 13 5 5 12 12 8 8 21 21 8 8 18 18 14 14 24 24 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 16 16 22 22 22 21 21 11 11 17 17 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 20 20 20 20 12 20 27 28 29 7 17 10 13 18 21 13 18 13 18 8 13 8 13 3 16 3 16 19 23 19 23 4 15 4 15 5 20 5 20 9 18 9 18 20 24 20 24 1 17 1 17 2 19 2 19 1 15 1 15 6 7 6 7 2 16 2 16 77.1975 -106.3608 60.9325 -61.225 179.7245 2.0025 -176.5838 179.9788 2.0951 -1.0707 176.539 13.5264 -169.3019 168.3896 -14.4387 131.3588 -50.7974 -46.7129 131.1309 -1.7414 -179.4282 176.3813 -1.3055 179.3597 -1.0275 1.199 -179.1882 176.0329 -1.4442 -1.7433 -179.2204 -0.7872 -177.389 176.9615 0.3598 -0.4201 -177.8438 177.1486 -0.2751 -0.1756 179.4185 -179.7849 -0.1908 1.187 -176.0449 178.5124 1.2804 3.714 -175.8261 -179.7272 0.7327 -177.7667 -0.6738 4.7928 -178.1143 44.8679 -133.7119 -137.4927 43.9275 179.6385 -0.8253 0.0418 179.578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00291 0.00312 0.00328 0.00478 0.00833 0.00982 0.01227 0.01438 0.01573 0.01641 0.01776 0.01947 0.02102 0.02141 0.02366 0.02454 0.02509 0.02608 0.02701 0.02841 0.02863 0.02955 0.03237 0.04076 0.06828 0.08421 0.08459 0.11383 0.11534 0.12158 0.12530 0.14241 0.15222 0.15790 0.15912 0.17474 0.17618 0.17987 0.18261 0.18824 0.18989 0.19126 0.19312 0.19762 0.20135 0.20757 0.21278 0.21625 0.21811 0.23391 0.23616 0.25235 0.25931 0.26194 0.28676 0.31820 0.32286 0.33155 0.33410 0.33914 0.34097 0.35177 0.36046 0.36262 0.36894 0.37608 0.39773 0.40659 0.40900 0.42131 0.43847 0.45545 0.46380 0.46475 0.47225 0.47416 0.47875 0.48806 0.49990 0.50267 0.51390 0.51904 0.54291 0.83526 Angle between quadratic step and forces= 70.09 degrees. 1 2 0.00100775 0.00000092 0.00000065 0.00000036 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 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 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 3.31291 3.31339 2.55713 2.56051 2.57374 2.73591 2.52919 1.83876 2.28809 2.53522 2.52158 2.55991 1.90721 1.90675 2.80148 2.62802 2.64665 2.61427 2.64067 2.65314 2.62269 2.04611 2.66752 2.64208 2.63682 2.84446 2.63177 2.04538 2.06667 2.06501 2.05822 2.00727 1.90179 2.07818 2.07767 2.09133 2.03220 2.13293 2.09923 2.05057 2.04668 2.10261 2.13327 2.09128 2.04114 2.15010 2.10332 2.03551 2.14357 2.11530 2.07597 2.09190 2.10970 2.16832 2.00422 2.10710 2.12771 2.04679 2.14921 2.00351 2.12968 2.05496 2.13922 2.08794 2.08677 2.10351 2.09289 2.07582 2.09078 2.11656 2.16104 1.95414 2.16772 1.92320 1.93419 1.84757 1.92222 1.91826 1.91714 1.34735 -1.85635 1.06347 -1.06858 3.13678 0.03495 -3.08197 3.14122 0.03657 -0.01869 3.08119 0.23608 -2.95488 2.93895 -0.25200 2.29264 -0.88658 -0.81529 2.28867 -0.03039 -3.13161 3.07843 -0.02279 3.13042 -0.01793 0.02093 -3.12742 3.07235 -0.02521 -0.03043 -3.12799 -0.01374 -3.09602 3.08856 0.00628 -0.00733 -3.10396 3.09183 -0.00480 -0.00307 3.13144 -3.13784 -0.00333 0.02072 -3.07256 3.11563 0.02235 0.06482 -3.06874 -3.13683 0.01279 -3.10261 -0.01176 0.08365 -3.10868 0.78309 -2.33371 -2.39970 0.76668 3.13528 -0.01440 0.00073 3.13423 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 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 -0.00001 -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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00011 -0.00008 -0.00003 0.00000 -0.00000 0.00008 0.00001 -0.00023 -0.00005 -0.00005 -0.00002 0.00004 0.00001 -0.00004 -0.00003 0.00007 -0.00002 -0.00000 0.00006 -0.00005 -0.00007 0.00003 0.00002 0.00000 0.00002 0.00004 -0.00000 -0.00005 0.00004 -0.00005 0.00048 0.00052 0.00053 0.00001 0.00004 -0.00005 -0.00008 -0.00000 0.00009 0.00007 -0.00004 -0.00003 0.00005 -0.00007 0.00002 0.00006 -0.00003 -0.00002 -0.00000 0.00005 -0.00003 -0.00017 0.00008 0.00009 0.00006 0.00000 -0.00006 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00005 0.00005 -0.00002 -0.00003 0.00012 -0.00001 0.00003 -0.00010 -0.00006 0.00003 0.00159 0.00163 -0.00174 -0.00170 -0.00174 0.00007 -0.00007 0.00025 0.00013 0.00012 0.00009 -0.00211 -0.00181 0.00188 0.00219 0.00037 0.00049 0.00050 0.00062 0.00020 0.00022 0.00007 0.00009 -0.00016 -0.00011 -0.00003 0.00002 -0.00024 -0.00033 -0.00037 -0.00046 -0.00004 -0.00007 -0.00005 -0.00008 0.00045 0.00018 0.00054 0.00027 -0.00003 0.00002 -0.00007 -0.00003 -0.00034 -0.00031 -0.00005 -0.00002 -0.00006 -0.00000 -0.00003 0.00002 -0.00014 -0.00017 -0.00012 -0.00015 0.00026 0.00012 0.00024 0.00010 0.00009 0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00011 -0.00008 -0.00003 0.00000 -0.00000 0.00008 0.00001 -0.00023 -0.00005 -0.00005 -0.00002 0.00004 0.00001 -0.00004 -0.00003 0.00007 -0.00002 -0.00000 0.00006 -0.00005 -0.00007 0.00003 0.00002 0.00000 0.00002 0.00004 -0.00000 -0.00005 0.00004 -0.00005 0.00048 0.00052 0.00052 0.00001 0.00004 -0.00005 -0.00008 -0.00000 0.00009 0.00007 -0.00004 -0.00003 0.00005 -0.00007 0.00002 0.00006 -0.00003 -0.00002 -0.00000 0.00005 -0.00003 -0.00017 0.00008 0.00009 0.00006 0.00000 -0.00006 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00005 0.00005 -0.00002 -0.00003 0.00012 -0.00001 0.00003 -0.00010 -0.00006 0.00003 0.00159 0.00163 -0.00174 -0.00170 -0.00174 0.00007 -0.00007 0.00025 0.00013 0.00012 0.00009 -0.00211 -0.00181 0.00188 0.00219 0.00037 0.00049 0.00050 0.00062 0.00020 0.00022 0.00007 0.00009 -0.00016 -0.00011 -0.00003 0.00002 -0.00024 -0.00033 -0.00037 -0.00046 -0.00004 -0.00007 -0.00005 -0.00008 0.00045 0.00018 0.00054 0.00027 -0.00003 0.00002 -0.00007 -0.00003 -0.00034 -0.00031 -0.00005 -0.00002 -0.00006 -0.00000 -0.00003 0.00002 -0.00014 -0.00017 -0.00012 -0.00015 0.00026 0.00012 0.00024 0.00010 0.00009 0.00003 0.00004 -0.00002 3.31295 3.31340 2.55711 2.56053 2.57384 2.73583 2.52916 1.83876 2.28808 2.53529 2.52159 2.55968 1.90717 1.90669 2.80146 2.62806 2.64666 2.61423 2.64065 2.65321 2.62268 2.04610 2.66758 2.64203 2.63675 2.84449 2.63179 2.04538 2.06669 2.06505 2.05822 2.00722 1.90183 2.07813 2.07815 2.09185 2.03273 2.13294 2.09926 2.05051 2.04660 2.10261 2.13336 2.09135 2.04110 2.15007 2.10337 2.03543 2.14360 2.11536 2.07593 2.09188 2.10969 2.16837 2.00419 2.10693 2.12779 2.04688 2.14927 2.00351 2.12962 2.05499 2.13919 2.08793 2.08675 2.10352 2.09289 2.07583 2.09082 2.11651 2.16109 1.95412 2.16769 1.92332 1.93418 1.84760 1.92212 1.91820 1.91717 1.34894 -1.85472 1.06173 -1.07028 3.13505 0.03502 -3.08204 3.14147 0.03670 -0.01857 3.08128 0.23397 -2.95668 2.94084 -0.24982 2.29301 -0.88610 -0.81479 2.28929 -0.03019 -3.13140 3.07851 -0.02270 3.13026 -0.01804 0.02090 -3.12741 3.07211 -0.02554 -0.03079 -3.12844 -0.01378 -3.09610 3.08851 0.00620 -0.00688 -3.10378 3.09237 -0.00454 -0.00309 3.13146 -3.13791 -0.00336 0.02038 -3.07287 3.11558 0.02233 0.06476 -3.06875 -3.13686 0.01281 -3.10275 -0.01193 0.08353 -3.10883 0.78336 -2.33359 -2.39946 0.76678 3.13537 -0.01438 0.00077 3.13421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.003971 0.001008 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.972594e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 548 A 548 890 570 88 88 2056.9071755549 30 30 30 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 -0.0329059565 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.534732 0.000000 6.596569 5.063721 0.000000 5.061706 6.618702 2.706245 0.000000 9.156698 2.991634 2.706822 4.904294 0.000000 4.246977 8.686487 6.628346 6.147681 8.379266 0.000000 3.095870 9.935769 6.800170 6.328125 8.981780 2.249709 0.000000 4.018234 6.745585 3.947031 3.600607 5.902406 2.730907 3.418166 0.000000 3.020860 9.183831 4.898646 2.706871 7.441586 5.920963 5.405290 4.177456 0.000000 5.983456 4.553835 2.374194 2.863467 3.687151 4.918668 5.787927 2.412440 4.908268 0.000000 4.501899 6.036199 2.855143 2.377629 4.912728 4.037667 4.593544 1.341579 3.676961 1.482477 0.000000 6.855602 4.005320 1.353176 3.006366 2.398445 6.154956 6.769963 3.566108 5.389077 1.390690 2.515840 0.000000 3.990070 6.885011 2.994545 1.354962 5.384831 4.841760 4.986206 2.365582 2.399649 2.509773 1.383413 3.127870 0.000000 6.767230 4.017542 3.630121 4.016731 4.163641 4.887968 6.245530 2.960587 5.978795 1.400545 2.500577 2.386124 3.641172 0.000000 2.714736 8.272101 4.186107 2.347809 6.719617 4.711730 4.403087 2.824896 1.354648 3.812833 2.447512 4.484536 1.403982 4.844920 0.000000 8.233935 2.720525 2.344706 4.190733 1.361963 7.180463 7.979280 4.761756 6.717969 2.452433 3.814746 1.397385 4.478111 2.803223 5.856983 0.000000 2.766590 8.069558 4.844588 4.045999 7.067324 2.358807 2.404292 1.334364 3.692637 3.646147 2.306511 4.715389 2.691932 4.248842 2.426349 5.993282 0.000000 1.753119 8.783445 4.980591 3.604261 7.460541 3.555852 3.042290 2.400691 2.445251 4.231064 2.749147 5.127214 2.372430 5.064223 1.411590 6.495458 1.395346 0.000000 8.143942 2.727712 4.113813 4.962985 3.683702 6.090221 7.515002 4.297133 7.193937 2.429284 3.782463 2.761864 4.839163 1.387869 6.126093 2.432222 5.608226 6.428123 0.000000 8.781975 1.753373 3.608818 5.021066 2.413032 7.126152 8.286136 5.030101 7.500530 2.800488 4.282845 2.387036 5.165108 2.402701 6.540642 1.398131 6.343646 7.030353 1.392673 0.000000 3.145730 8.944998 6.105254 5.548382 8.177389 1.338388 1.210804 2.393889 4.981136 4.796819 3.645794 5.901417 4.194424 5.142884 3.824174 7.083050 1.505222 2.537719 6.435263 7.288913 0.000000 9.526431 3.785902 3.110116 4.816556 1.447782 9.265805 9.787796 6.651462 7.409157 4.399489 5.484058 3.113088 5.628355 4.989118 6.925082 2.370270 7.722134 7.885350 4.585201 3.371626 8.977796 0.000000 6.441538 4.871179 4.510818 4.449256 5.246186 4.170852 5.802009 2.755046 6.027471 2.145151 2.692696 3.368096 3.852354 1.082752 4.847167 3.885971 3.917540 4.843039 2.143538 3.384868 4.634212 6.045636 0.000000 8.839004 2.863698 5.196005 5.909789 4.557193 6.403021 8.054191 4.991480 8.053702 3.410319 4.649879 3.844223 5.740441 2.150243 6.968527 3.408277 6.266886 7.171195 1.082369 2.148140 6.943467 5.440335 2.476622 0.000000 4.017366 8.988880 4.638956 2.373595 7.089823 6.743903 6.304176 4.733943 1.009253 4.991299 3.974963 5.246965 2.596693 6.129187 2.044762 6.498116 4.469879 3.335722 7.228703 7.375809 5.840944 6.879679 6.323016 8.132948 0.000000 2.618741 10.149898 5.760028 3.704119 8.362797 6.183619 5.370063 4.787299 1.009008 5.805006 4.491745 6.309613 3.305392 6.860964 2.052500 7.659821 4.055729 2.678694 8.114500 8.452299 5.144699 8.344028 6.841018 8.959096 1.715645 0.000000 9.952932 3.450404 3.830720 5.098662 2.094063 9.563734 10.283241 7.006097 7.772573 4.648524 5.818249 3.545969 5.975300 5.005163 7.306782 2.666620 8.115430 8.292779 4.444500 3.279450 9.385871 1.093635 6.016770 5.167055 7.231542 8.744714 0.000000 8.763144 4.627706 2.558019 3.977935 2.101163 8.938660 9.295516 6.242285 6.489203 4.153508 4.999788 2.906293 4.909749 4.987591 6.128271 2.677790 7.191464 7.188124 4.879858 3.862354 8.527071 1.092756 5.994110 5.828844 5.897809 7.405180 1.792463 0.000000 10.364605 4.337020 3.852035 5.722647 2.035716 10.176251 10.592043 7.566647 8.222373 5.379749 6.430350 4.038310 6.545808 5.986591 7.793576 3.255038 8.613924 8.757780 5.515908 4.219832 9.844138 1.089165 7.057095 6.330817 7.647933 9.120606 1.787043 1.785624 0.000000 4.770053 9.394752 7.468659 7.093888 9.167830 0.973032 2.330322 3.640075 6.746830 5.803654 4.967499 7.006176 5.774885 5.715254 5.574888 7.988725 3.205915 4.335153 6.845771 7.893106 1.893284 10.115877 4.981526 7.086435 7.604004 6.923430 10.435184 9.818221 11.001105 0.000000 C13H8Cl2F2N2O3 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 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.952,-.7367,-.0934;5.3715,1.3474,-.3422;1.4722,-1.491,1.2006;-.1721,-2.2376,-.8149;4.1165,-.9138,1.1618;-3.1323,3.1007,-.0838;-4.3985,1.9367,1.3664;-1.3523,1.038,.1028;-2.8253,-2.7723,-.7708;.9333,.3354,-.2172;-.5161,.0266,-.176;1.8752,-.4377,.4528;-1.0098,-1.2352,-.4551;1.3964,1.459,-.9135;-2.3807,-1.5374,-.4353;3.2444,-.1589,.4375;-2.6645,.8004,.1487;-3.2219,-.454,-.1018;2.7475,1.7734,-.9536;3.6621,.9612,-.2876;-3.5063,1.9823,.5491;4.4365,-2.2023,.5844;.6816,2.0851,-1.4325;3.0944,2.6391,-1.5028;-2.1625,-3.5306,-.8362;-3.7836,-3.028,-.5858;4.9064,-2.0711,-.3944;3.5398,-2.8198,.4915;5.1384,-2.6709,1.273;-3.6663,3.8443,.2459; 0.4907010 0.1211170 0.1031836 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= 548 RedAO= T EigKep= 1.13D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.39D-07 NBFU= 546 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1955.84622690185 -1955.84622690 1 1.949866325079e+03 -8.728957073574e+03 2.766366010421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363948 LenY= 6605038478 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9263 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 760000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.33D-14 1.08D-09 XBig12= 3.43D+02 9.86D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.33D-14 1.08D-09 XBig12= 7.14D+01 1.52D+00. 90 vectors produced by pass 2 Test12= 4.33D-14 1.08D-09 XBig12= 7.98D-01 6.31D-02. 90 vectors produced by pass 3 Test12= 4.33D-14 1.08D-09 XBig12= 4.48D-03 7.32D-03. 90 vectors produced by pass 4 Test12= 4.33D-14 1.08D-09 XBig12= 1.60D-05 4.01D-04. 87 vectors produced by pass 5 Test12= 4.33D-14 1.08D-09 XBig12= 3.94D-08 1.35D-05. 60 vectors produced by pass 6 Test12= 4.33D-14 1.08D-09 XBig12= 7.39D-11 8.00D-07. 3 vectors produced by pass 7 Test12= 4.33D-14 1.08D-09 XBig12= 1.19D-13 5.59D-08. 1 vectors produced by pass 8 Test12= 4.33D-14 1.08D-09 XBig12= 1.66D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 601 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.596 19.445 291.659 -6.182 -10.197 176.748 419.829 24.134 341.568 -8.343 -14.294 215.259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75110.800S Thu Sep 8 03:07:37 2022 -101.57563 -101.56590 -24.71681 -24.70958 -19.18480 -19.16017 -19.13551 -14.35010 -14.33485 -10.33069 -10.28385 -10.28118 -10.26678 -10.26283 -10.25828 -10.25300 -10.24973 -10.24669 -10.21923 -10.21223 -10.19712 -10.19576 -9.49014 -9.48040 -7.25488 -7.24507 -7.24492 -7.24450 -7.23533 -7.23474 -1.25681 -1.24863 -1.13009 -1.07543 -1.04210 -0.98809 -0.95571 -0.90673 -0.88950 -0.86208 -0.81365 -0.79681 -0.77416 -0.75352 -0.70288 -0.70089 -0.67059 -0.64468 -0.63174 -0.61964 -0.58827 -0.57662 -0.55838 -0.55493 -0.53097 -0.52757 -0.51755 -0.50686 -0.50322 -0.49703 -0.49262 -0.48351 -0.46933 -0.46522 -0.46230 -0.45701 -0.44581 -0.44095 -0.43208 -0.42467 -0.41440 -0.40487 -0.39971 -0.39075 -0.38156 -0.36346 -0.36013 -0.35453 -0.34669 -0.33636 -0.32791 -0.31776 -0.30201 -0.28934 -0.28389 -0.26289 -0.25301 -0.24916 -0.06572 -0.05863 -0.02823 -0.01855 -0.01167 -0.00626 0.00249 0.00996 0.01446 0.01680 0.02588 0.02885 0.03427 0.04096 0.04586 0.04669 0.05316 0.05607 0.06261 0.06459 0.07243 0.07638 0.07995 0.08501 0.08725 0.08887 0.09499 0.09626 0.09848 0.10009 0.11039 0.11192 0.11767 0.12043 0.12070 0.12538 0.12780 0.13164 0.13679 0.14320 0.14578 0.14662 0.14984 0.15350 0.15743 0.16113 0.16773 0.17146 0.17593 0.17745 0.18211 0.18402 0.18669 0.19109 0.19315 0.19680 0.20224 0.20325 0.20703 0.20738 0.21340 0.21756 0.22161 0.22344 0.22572 0.23055 0.23414 0.23606 0.23942 0.24219 0.24556 0.24758 0.24938 0.25547 0.25632 0.26192 0.26476 0.26763 0.27548 0.27818 0.28177 0.28348 0.28412 0.28944 0.29282 0.29590 0.29774 0.30094 0.30297 0.31085 0.31463 0.31770 0.31884 0.32277 0.32505 0.33153 0.33903 0.34534 0.34787 0.35327 0.35580 0.35614 0.36123 0.37089 0.37490 0.37956 0.38640 0.39469 0.39824 0.40516 0.40942 0.41052 0.41691 0.42846 0.44043 0.44182 0.45116 0.45277 0.45795 0.46733 0.47074 0.47165 0.47507 0.48291 0.48544 0.49396 0.50919 0.51294 0.52701 0.53893 0.54776 0.55125 0.56356 0.56466 0.57351 0.57998 0.58962 0.59453 0.59523 0.60867 0.61979 0.62298 0.62399 0.63335 0.64320 0.64690 0.65605 0.65773 0.66136 0.67308 0.67930 0.68095 0.69033 0.69561 0.69850 0.71025 0.71911 0.72908 0.73452 0.73762 0.74549 0.75106 0.75574 0.76886 0.77861 0.78173 0.78713 0.82568 0.82844 0.83262 0.84330 0.84431 0.85394 0.85426 0.85760 0.86534 0.86988 0.87712 0.88393 0.88789 0.89364 0.90477 0.91094 0.92584 0.93602 0.93967 0.94548 0.94835 0.95056 0.95524 0.97425 0.97802 0.97931 0.98679 0.99881 1.00150 1.00789 1.01401 1.02542 1.04305 1.05586 1.06341 1.07763 1.08990 1.09579 1.10464 1.11023 1.12080 1.12974 1.14534 1.15405 1.16678 1.17696 1.18032 1.19124 1.20539 1.21952 1.22904 1.24412 1.25420 1.27439 1.28376 1.28593 1.29593 1.30753 1.31267 1.32730 1.33794 1.34791 1.35671 1.38075 1.39412 1.41908 1.43530 1.44944 1.45672 1.47031 1.48497 1.49090 1.49706 1.49787 1.50927 1.51708 1.53240 1.53548 1.54367 1.56205 1.56766 1.57011 1.57039 1.58020 1.59083 1.59744 1.60662 1.61204 1.62151 1.63676 1.64105 1.65119 1.66698 1.68688 1.69107 1.71003 1.73323 1.73617 1.75089 1.75404 1.76478 1.79102 1.79337 1.79999 1.80988 1.83395 1.84666 1.85503 1.86542 1.88701 1.89493 1.89719 1.90954 1.92098 1.93582 1.94436 1.96029 1.96430 1.97484 1.98632 1.99937 2.00799 2.03175 2.04258 2.07375 2.09724 2.11496 2.11731 2.14724 2.16215 2.17012 2.19570 2.20484 2.21907 2.22672 2.25019 2.25855 2.27249 2.28530 2.29650 2.32256 2.33234 2.35007 2.37437 2.39210 2.41408 2.43283 2.46697 2.48293 2.49751 2.50273 2.52071 2.52306 2.52691 2.55249 2.56817 2.59123 2.59521 2.59606 2.61107 2.62076 2.64455 2.65840 2.66068 2.67823 2.71109 2.72638 2.73808 2.75024 2.76308 2.76748 2.80068 2.81252 2.81888 2.83055 2.84038 2.84881 2.86966 2.88662 2.89729 2.91743 2.95146 2.98396 2.99143 3.01093 3.01961 3.03164 3.04919 3.05709 3.08337 3.08743 3.09519 3.12261 3.13480 3.15261 3.15507 3.16794 3.18248 3.19331 3.22462 3.23434 3.28880 3.29319 3.34386 3.36187 3.36953 3.38388 3.39008 3.40501 3.45869 3.58251 3.59136 3.60419 3.63492 3.65736 3.71413 3.76097 3.79029 3.79390 3.80032 3.81780 3.82122 3.83772 3.85501 3.88496 3.93472 3.94889 3.96337 3.97320 3.99012 4.00989 4.04891 4.06970 4.09772 4.11167 4.11686 4.19217 4.24853 4.43879 4.51835 4.74662 4.82845 4.84726 4.88068 4.98994 5.03353 5.05133 5.14892 5.15244 5.27245 5.34537 5.40094 5.59336 5.73008 5.83506 6.32108 6.38131 6.49874 6.53933 6.75112 6.78594 9.78541 9.78693 23.46750 23.60089 23.79320 23.83250 23.86717 23.90461 23.91796 23.95281 23.98841 24.01025 24.02181 24.07983 24.15477 25.84007 25.85258 26.17952 26.24778 26.62944 26.70383 35.64523 35.69168 49.85359 49.95021 49.98879 66.79893 66.81941 215.77867 215.78350 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 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.394738 0.358348 -0.200904 -0.170091 -0.192579 -0.212369 -0.332608 0.150115 -0.357035 1.048548 0.338652 -0.413092 -0.547609 -0.838837 -1.180679 -0.683725 -0.769491 1.749277 -0.901585 1.497939 -0.236001 -0.312890 0.178579 0.185883 0.311250 0.284156 0.170504 0.171900 0.177292 0.332316 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl F F O O O N N C C C C C C C C C C C C C 0.394738 0.358348 -0.200904 -0.170091 -0.192579 0.119947 -0.332608 0.150115 0.238371 1.048548 0.338652 -0.413092 -0.547609 -0.660258 -1.180679 -0.683725 -0.769491 1.749277 -0.715702 1.497939 -0.236001 0.206806 0.00000 -3.15999698e-01 -1.46921308e+00 -1.58041956e+00 3.91596214e+02 1.94452101e+01 2.91659125e+02 -6.18216445e+00 -1.01971614e+01 1.76747734e+02 -7.7278 -3.9753 -0.0030 -0.0027 -0.0021 5.9473 29.6417 33.5774 45.1536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5643 33.4385 45.0578 49.1424 61.3992 83.1009 109.4720 124.9486 135.2192 143.0834 172.9087 185.7876 205.2361 217.4715 242.3348 262.4812 288.6143 307.0943 317.0258 321.2403 337.3375 351.6629 359.6494 385.0737 402.7228 428.5434 454.8776 480.6503 511.7402 528.9910 572.9932 574.2844 591.2592 612.5846 635.2483 658.1419 659.3002 683.8144 714.9735 762.5191 768.5086 791.2106 814.1167 833.5610 863.0585 892.9455 962.5264 971.9302 994.7254 1053.9063 1095.4615 1158.2830 1160.8785 1169.6925 1194.0498 1202.8791 1213.2407 1240.7640 1265.7721 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0.122433e+01 0.087900 0.202398 23 0.121404e+01 0.084232 0.193952 24 0.118476e+01 0.073630 0.169539 25 0.116715e+01 0.067128 0.154568 26 0.114474e+01 0.058706 0.135175 27 0.112530e+01 0.051268 0.118050 28 0.110905e+01 0.044951 0.103502 29 0.109245e+01 0.038402 0.088424 30 0.108444e+01 0.035207 0.081067 31 0.106720e+01 0.028247 0.065041 32 0.106676e+01 0.028066 0.064624 33 0.106119e+01 0.025791 0.059387 34 0.105487e+01 0.023201 0.053421 0.100000e+01 0.000000 0.000000 0.255153e+09 8.406800 19.357373 0.110829e+08 7.044652 16.220910 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8032 -3.7344 -4.0170 5.5432 -147.6305 -110.7960 -145.6712 1.9159 3.2442 -2.4118 -12.9313 23.9032 -10.9719 1.9159 3.2442 -2.4118 12.5007 -26.1677 0.1680 -55.3696 -82.5640 -59.3758 10.9003 -3.7124 -9.1335 -1.3023 -9926.0378 -1655.4388 -510.8914 -128.7317 179.6806 -154.8845 30.9912 20.0771 -14.8636 -1544.7382 -1818.7516 -449.6413 -75.3515 23.9761 19.3176 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1955.8462269 7.685E-9 1.144E-5 0.1956289 0.2162185 -1955.6300084 -1955.6290642 -1955.701693 -9.6375825,17.4566935,-7.819111,-2.5071483,2.2017727,2.8193808 C01 [X(C13H8Cl2F2N2O3)] 0.3139338 -1.5202913 1.5317731 -1.0778578 0.1571553 -0.0165352 0.1874705 -0.1004744 -0.0227758 -0.0512679 -0.0040654 -0.0226286 -1.1408876 0.2094045 -0.0040485 0.2069438 -0.1202422 0.0033424 0.0278504 -0.0042072 -0.0610195 -0.4789374 0.3291207 0.2557252 0.271903 -0.9138215 -0.612435 0.1829055 -0.6168162 -0.6377918 -0.7932758 -0.597562 0.172464 -0.6494966 -1.1002016 0.2453334 0.1565782 0.2782565 -0.2164065 -0.9377749 -0.575814 -0.2493598 -0.7254102 -1.4845091 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0016,-.5651,.1313;-5.3897,1.1673,.1084;-1.3472,-1.4774,-1.4099;.2546,-2.2498,.63;-4.0095,-.9892,-1.4389;3.0532,3.2078,.2092;4.4053,2.1451,-1.2412;1.3517,1.0969,-.1184;2.9245,-2.6949,.6557;-.9178,.3074,.0957;.5419,.0483,.092;-1.8103,-.4687,-.6358;1.0689,-1.2068,.3384;-1.4416,1.3863,.8191;2.4493,-1.4629,.3536;-3.188,-.2358,-.6564;2.6721,.9046,-.1287;3.2635,-.3399,.0916;-2.8033,1.6543,.8252;-3.6672,.84,.0972;3.4857,2.1286,-.4537;-4.3041,-2.3097,-.9235;-.766,2.0143,1.3862;-3.1974,2.4855,1.3956;2.2862,-3.4766,.6688;3.8966,-2.9114,.4937;-4.8101,-2.2334,.043;-3.3903,-2.9007,-.8241;-4.9666,-2.7731,-1.6534;3.572,3.9811,-.0728; Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H8Cl2F2N2O3)] 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 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0016,-.5651,.1313;-5.3897,1.1673,.1084;-1.3472,-1.4774,-1.4099;.2546,-2.2498,.63;-4.0095,-.9892,-1.4389;3.0532,3.2078,.2092;4.4053,2.1451,-1.2412;1.3517,1.0969,-.1184;2.9245,-2.6949,.6557;-.9178,.3074,.0957;.5419,.0483,.092;-1.8103,-.4687,-.6358;1.0689,-1.2068,.3384;-1.4416,1.3863,.8191;2.4493,-1.4629,.3536;-3.188,-.2358,-.6564;2.6721,.9046,-.1287;3.2635,-.3399,.0916;-2.8033,1.6543,.8252;-3.6672,.8399,.0972;3.4857,2.1286,-.4537;-4.3041,-2.3097,-.9235;-.766,2.0143,1.3862;-3.1974,2.4855,1.3956;2.2862,-3.4766,.6688;3.8966,-2.9114,.4937;-4.8101,-2.2334,.043;-3.3903,-2.9007,-.8241;-4.9666,-2.7731,-1.6534;3.572,3.9811,-.0728; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 florpyrauxifen CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 570 A 548 A 548 890 570 88 88 2056.9071755549 30 30 30 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 -0.0329059565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.534732 0.000000 6.596569 5.063721 0.000000 5.061706 6.618702 2.706245 0.000000 9.156698 2.991634 2.706822 4.904294 0.000000 4.246977 8.686487 6.628346 6.147681 8.379266 0.000000 3.095870 9.935769 6.800170 6.328125 8.981780 2.249709 0.000000 4.018234 6.745585 3.947031 3.600607 5.902406 2.730907 3.418166 0.000000 3.020860 9.183831 4.898646 2.706871 7.441586 5.920963 5.405290 4.177456 0.000000 5.983456 4.553835 2.374194 2.863467 3.687151 4.918668 5.787927 2.412440 4.908268 0.000000 4.501899 6.036199 2.855143 2.377629 4.912728 4.037667 4.593544 1.341579 3.676961 1.482477 0.000000 6.855602 4.005320 1.353176 3.006366 2.398445 6.154956 6.769963 3.566108 5.389077 1.390690 2.515840 0.000000 3.990070 6.885011 2.994545 1.354962 5.384831 4.841760 4.986206 2.365582 2.399649 2.509773 1.383413 3.127870 0.000000 6.767230 4.017542 3.630121 4.016731 4.163641 4.887968 6.245530 2.960587 5.978795 1.400545 2.500577 2.386124 3.641172 0.000000 2.714736 8.272101 4.186107 2.347809 6.719617 4.711730 4.403087 2.824896 1.354648 3.812833 2.447512 4.484536 1.403982 4.844920 0.000000 8.233935 2.720525 2.344706 4.190733 1.361963 7.180463 7.979280 4.761756 6.717969 2.452433 3.814746 1.397385 4.478111 2.803223 5.856983 0.000000 2.766590 8.069558 4.844588 4.045999 7.067324 2.358807 2.404292 1.334364 3.692637 3.646147 2.306511 4.715389 2.691932 4.248842 2.426349 5.993282 0.000000 1.753119 8.783445 4.980591 3.604261 7.460541 3.555852 3.042290 2.400691 2.445251 4.231064 2.749147 5.127214 2.372430 5.064223 1.411590 6.495458 1.395346 0.000000 8.143942 2.727712 4.113813 4.962985 3.683702 6.090221 7.515002 4.297133 7.193937 2.429284 3.782463 2.761864 4.839163 1.387869 6.126093 2.432222 5.608226 6.428123 0.000000 8.781975 1.753373 3.608818 5.021066 2.413032 7.126152 8.286136 5.030101 7.500530 2.800488 4.282845 2.387036 5.165108 2.402701 6.540642 1.398131 6.343646 7.030353 1.392673 0.000000 3.145730 8.944998 6.105254 5.548382 8.177389 1.338388 1.210804 2.393889 4.981136 4.796819 3.645794 5.901417 4.194424 5.142884 3.824174 7.083050 1.505222 2.537719 6.435263 7.288913 0.000000 9.526431 3.785902 3.110116 4.816556 1.447782 9.265805 9.787796 6.651462 7.409157 4.399489 5.484058 3.113088 5.628355 4.989118 6.925082 2.370270 7.722134 7.885350 4.585201 3.371626 8.977796 0.000000 6.441538 4.871179 4.510818 4.449256 5.246186 4.170852 5.802009 2.755046 6.027471 2.145151 2.692696 3.368096 3.852354 1.082752 4.847167 3.885971 3.917540 4.843039 2.143538 3.384868 4.634212 6.045636 0.000000 8.839004 2.863698 5.196005 5.909789 4.557193 6.403021 8.054191 4.991480 8.053702 3.410319 4.649879 3.844223 5.740441 2.150243 6.968527 3.408277 6.266886 7.171195 1.082369 2.148140 6.943467 5.440335 2.476622 0.000000 4.017366 8.988880 4.638956 2.373595 7.089823 6.743903 6.304176 4.733943 1.009253 4.991299 3.974963 5.246965 2.596693 6.129187 2.044762 6.498116 4.469879 3.335722 7.228703 7.375809 5.840944 6.879679 6.323016 8.132948 0.000000 2.618741 10.149898 5.760028 3.704119 8.362797 6.183619 5.370063 4.787299 1.009008 5.805006 4.491745 6.309613 3.305392 6.860964 2.052500 7.659821 4.055729 2.678694 8.114500 8.452299 5.144699 8.344028 6.841018 8.959096 1.715645 0.000000 9.952932 3.450404 3.830720 5.098662 2.094063 9.563734 10.283241 7.006097 7.772573 4.648524 5.818249 3.545969 5.975300 5.005163 7.306782 2.666620 8.115430 8.292779 4.444500 3.279450 9.385871 1.093635 6.016770 5.167055 7.231542 8.744714 0.000000 8.763144 4.627706 2.558019 3.977935 2.101163 8.938660 9.295516 6.242285 6.489203 4.153508 4.999788 2.906293 4.909749 4.987591 6.128271 2.677790 7.191464 7.188124 4.879858 3.862354 8.527071 1.092756 5.994110 5.828844 5.897809 7.405180 1.792463 0.000000 10.364605 4.337020 3.852035 5.722647 2.035716 10.176251 10.592043 7.566647 8.222373 5.379749 6.430350 4.038310 6.545808 5.986591 7.793576 3.255038 8.613924 8.757780 5.515908 4.219832 9.844138 1.089165 7.057095 6.330817 7.647933 9.120606 1.787043 1.785624 0.000000 4.770053 9.394752 7.468659 7.093888 9.167830 0.973032 2.330322 3.640075 6.746830 5.803654 4.967499 7.006176 5.774885 5.715254 5.574888 7.988725 3.205915 4.335153 6.845771 7.893106 1.893284 10.115877 4.981526 7.086435 7.604004 6.923430 10.435184 9.818221 11.001105 0.000000 C13H8Cl2F2N2O3 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 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.952,-.7367,-.0934;5.3715,1.3474,-.3422;1.4722,-1.491,1.2006;-.1721,-2.2376,-.8149;4.1165,-.9138,1.1618;-3.1323,3.1007,-.0838;-4.3985,1.9367,1.3664;-1.3523,1.038,.1028;-2.8253,-2.7723,-.7708;.9333,.3354,-.2172;-.5161,.0266,-.176;1.8752,-.4377,.4528;-1.0098,-1.2352,-.4551;1.3964,1.459,-.9135;-2.3807,-1.5374,-.4353;3.2444,-.1589,.4375;-2.6645,.8004,.1487;-3.2219,-.454,-.1018;2.7475,1.7734,-.9536;3.6621,.9612,-.2876;-3.5063,1.9823,.5491;4.4365,-2.2023,.5844;.6816,2.0851,-1.4325;3.0944,2.6391,-1.5028;-2.1625,-3.5306,-.8362;-3.7836,-3.028,-.5858;4.9064,-2.0711,-.3944;3.5398,-2.8198,.4915;5.1384,-2.6709,1.273;-3.6663,3.8443,.2459; 0.4907010 0.1211170 0.1031836 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= 548 RedAO= T EigKep= 1.13D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.39D-07 NBFU= 546 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1955.84622690207 -1955.84622690194 0.000000000125 -1955.84622690 2 1.949866324772e+03 -8.728957072729e+03 2.766366009883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363948 LenY= 6605038478 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. PT1334.800S Thu Sep 8 03:09:12 2022 -101.57563 -101.56590 -24.71681 -24.70958 -19.18480 -19.16017 -19.13551 -14.35010 -14.33485 -10.33069 -10.28385 -10.28118 -10.26678 -10.26283 -10.25828 -10.25300 -10.24973 -10.24669 -10.21923 -10.21223 -10.19712 -10.19576 -9.49014 -9.48040 -7.25488 -7.24507 -7.24492 -7.24450 -7.23533 -7.23474 -1.25681 -1.24863 -1.13009 -1.07543 -1.04210 -0.98809 -0.95571 -0.90673 -0.88950 -0.86208 -0.81365 -0.79681 -0.77416 -0.75352 -0.70288 -0.70089 -0.67059 -0.64468 -0.63174 -0.61964 -0.58827 -0.57662 -0.55838 -0.55493 -0.53097 -0.52757 -0.51755 -0.50686 -0.50322 -0.49703 -0.49262 -0.48351 -0.46933 -0.46522 -0.46230 -0.45701 -0.44581 -0.44095 -0.43208 -0.42467 -0.41440 -0.40487 -0.39971 -0.39075 -0.38156 -0.36346 -0.36013 -0.35453 -0.34669 -0.33636 -0.32791 -0.31776 -0.30201 -0.28934 -0.28389 -0.26289 -0.25301 -0.24916 -0.06572 -0.05863 -0.02823 -0.01855 -0.01167 -0.00626 0.00249 0.00996 0.01446 0.01680 0.02588 0.02885 0.03427 0.04096 0.04586 0.04669 0.05316 0.05607 0.06261 0.06459 0.07243 0.07638 0.07995 0.08501 0.08725 0.08887 0.09499 0.09626 0.09848 0.10009 0.11039 0.11192 0.11767 0.12043 0.12070 0.12538 0.12780 0.13164 0.13679 0.14320 0.14578 0.14662 0.14984 0.15350 0.15743 0.16113 0.16773 0.17146 0.17593 0.17745 0.18211 0.18402 0.18669 0.19109 0.19315 0.19680 0.20224 0.20325 0.20703 0.20738 0.21340 0.21756 0.22161 0.22344 0.22572 0.23055 0.23414 0.23606 0.23942 0.24219 0.24556 0.24758 0.24938 0.25547 0.25632 0.26192 0.26476 0.26763 0.27548 0.27818 0.28177 0.28348 0.28412 0.28944 0.29282 0.29590 0.29774 0.30094 0.30297 0.31085 0.31463 0.31770 0.31884 0.32277 0.32505 0.33153 0.33903 0.34534 0.34787 0.35327 0.35580 0.35614 0.36123 0.37089 0.37490 0.37956 0.38640 0.39469 0.39824 0.40516 0.40942 0.41052 0.41691 0.42846 0.44043 0.44182 0.45116 0.45277 0.45795 0.46733 0.47074 0.47165 0.47507 0.48291 0.48544 0.49396 0.50919 0.51294 0.52701 0.53893 0.54776 0.55125 0.56356 0.56466 0.57351 0.57998 0.58962 0.59453 0.59523 0.60867 0.61979 0.62298 0.62399 0.63335 0.64320 0.64690 0.65605 0.65773 0.66136 0.67308 0.67930 0.68095 0.69033 0.69561 0.69850 0.71025 0.71911 0.72908 0.73452 0.73762 0.74549 0.75106 0.75574 0.76886 0.77861 0.78173 0.78713 0.82568 0.82844 0.83262 0.84330 0.84431 0.85394 0.85426 0.85760 0.86534 0.86988 0.87712 0.88393 0.88789 0.89364 0.90477 0.91094 0.92584 0.93602 0.93967 0.94548 0.94835 0.95056 0.95524 0.97425 0.97802 0.97931 0.98679 0.99881 1.00150 1.00789 1.01401 1.02542 1.04305 1.05586 1.06341 1.07763 1.08990 1.09579 1.10464 1.11023 1.12080 1.12974 1.14534 1.15405 1.16678 1.17696 1.18032 1.19124 1.20539 1.21952 1.22904 1.24412 1.25420 1.27439 1.28376 1.28593 1.29593 1.30753 1.31267 1.32730 1.33794 1.34791 1.35671 1.38075 1.39412 1.41908 1.43530 1.44944 1.45672 1.47031 1.48497 1.49090 1.49706 1.49787 1.50927 1.51708 1.53240 1.53548 1.54367 1.56205 1.56766 1.57011 1.57039 1.58020 1.59083 1.59744 1.60662 1.61204 1.62151 1.63676 1.64105 1.65119 1.66698 1.68688 1.69107 1.71003 1.73323 1.73617 1.75089 1.75404 1.76478 1.79102 1.79337 1.79999 1.80988 1.83395 1.84666 1.85503 1.86542 1.88701 1.89493 1.89719 1.90954 1.92098 1.93582 1.94436 1.96029 1.96430 1.97484 1.98632 1.99937 2.00799 2.03175 2.04258 2.07375 2.09724 2.11496 2.11731 2.14724 2.16215 2.17012 2.19570 2.20484 2.21907 2.22672 2.25019 2.25855 2.27249 2.28530 2.29650 2.32256 2.33234 2.35007 2.37437 2.39210 2.41408 2.43283 2.46697 2.48293 2.49751 2.50273 2.52071 2.52306 2.52691 2.55249 2.56817 2.59123 2.59521 2.59606 2.61107 2.62076 2.64455 2.65840 2.66068 2.67823 2.71109 2.72638 2.73808 2.75024 2.76308 2.76748 2.80068 2.81252 2.81888 2.83055 2.84038 2.84881 2.86966 2.88662 2.89729 2.91743 2.95146 2.98396 2.99143 3.01093 3.01961 3.03164 3.04919 3.05709 3.08337 3.08743 3.09519 3.12261 3.13480 3.15261 3.15507 3.16794 3.18248 3.19331 3.22462 3.23434 3.28880 3.29319 3.34386 3.36187 3.36953 3.38388 3.39008 3.40501 3.45869 3.58251 3.59136 3.60419 3.63492 3.65736 3.71413 3.76097 3.79029 3.79390 3.80032 3.81780 3.82122 3.83772 3.85501 3.88496 3.93472 3.94889 3.96337 3.97320 3.99012 4.00989 4.04891 4.06970 4.09772 4.11167 4.11686 4.19217 4.24853 4.43879 4.51835 4.74662 4.82845 4.84726 4.88068 4.98994 5.03353 5.05133 5.14892 5.15244 5.27245 5.34537 5.40094 5.59336 5.73008 5.83506 6.32108 6.38131 6.49874 6.53933 6.75112 6.78594 9.78541 9.78693 23.46750 23.60089 23.79320 23.83250 23.86717 23.90461 23.91796 23.95281 23.98841 24.01025 24.02181 24.07983 24.15477 25.84007 25.85258 26.17952 26.24778 26.62944 26.70383 35.64523 35.69168 49.85359 49.95021 49.98879 66.79893 66.81941 215.77867 215.78350 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 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.394738 0.358348 -0.200904 -0.170091 -0.192579 -0.212369 -0.332608 0.150115 -0.357035 1.048548 0.338652 -0.413092 -0.547609 -0.838837 -1.180679 -0.683725 -0.769491 1.749277 -0.901585 1.497939 -0.236001 -0.312890 0.178579 0.185883 0.311250 0.284156 0.170504 0.171900 0.177292 0.332316 -0.00000 -0.8032 -3.7344 -4.0170 5.5432 -147.6305 -110.7960 -145.6712 1.9159 3.2442 -2.4118 -12.9313 23.9032 -10.9719 1.9159 3.2442 -2.4118 12.5007 -26.1677 0.1680 -55.3696 -82.5640 -59.3758 10.9003 -3.7124 -9.1335 -1.3023 -9926.0378 -1655.4388 -510.8914 -128.7317 179.6807 -154.8845 30.9912 20.0771 -14.8636 -1544.7382 -1818.7516 -449.6413 -75.3515 23.9761 19.3176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-08T00:00:00.000 0 Wavefunction florpyrauxifen CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1955.8462269 RMSD=3.785e-09 Dipole=0.3139336,-1.5202912,1.5317729 Quadrupole=-9.6375835,17.4566936,-7.81911,-2.5071468,2.2017733,2.8193811 PG=C01 [X(C13H8Cl2F2N2O3)] 0 5.0016071527 -0.5650588562 0.1313053896 0 -5.3896811608 1.1673334499 0.108354072 0 -1.3471820911 -1.4773530198 -1.4099019619 0 0.2546302881 -2.2498040492 0.6300186233 0 -4.0094735457 -0.9892463102 -1.4389221402 0 3.0531549041 3.207775095 0.2092271406 0 4.4053276515 2.1451424584 -1.2411630624 0 1.3517248719 1.0969323954 -0.1183883169 0 2.9245285084 -2.6949286163 0.6557051429 0 -0.9177889321 0.3074273103 0.0957467964 0 0.5418573971 0.0482807275 0.0920336021 0 -1.8102656317 -0.4687212389 -0.6357559363 0 1.0689375471 -1.2068415721 0.338378976 0 -1.4415714824 1.3863047129 0.8190736454 0 2.4492941664 -1.4628674059 0.353631522 0 -3.1879518577 -0.2358266684 -0.6563593208 0 2.6721151572 0.9046015402 -0.1286638354 0 3.2634607998 -0.3399024648 0.091586543 0 -2.8033032823 1.6543164303 0.8252306661 0 -3.667179822 0.839950396 0.0971754088 0 3.4857429945 2.128558124 -0.4536760003 0 -4.3041125076 -2.309709412 -0.9235224322 0 -0.7660331369 2.0142632312 1.3862320081 0 -3.1973948536 2.485482202 1.3956492704 0 2.2862375097 -3.4765957605 0.66884914 0 3.8966295251 -2.9114368656 0.4937161177 0 -4.8101021617 -2.2334171642 0.0430138209 0 -3.3903348474 -2.900681817 -0.8241330226 0 -4.9665662032 -2.7730944278 -1.653391574 0 3.5719633787 3.9811330025 -0.0728127065 Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H8Cl2F2N2O3)] 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 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0016,-.5651,.1313;-5.3897,1.1673,.1084;-1.3472,-1.4774,-1.4099;.2546,-2.2498,.63;-4.0095,-.9892,-1.4389;3.0532,3.2078,.2092;4.4053,2.1451,-1.2412;1.3517,1.0969,-.1184;2.9245,-2.6949,.6557;-.9178,.3074,.0957;.5419,.0483,.092;-1.8103,-.4687,-.6358;1.0689,-1.2068,.3384;-1.4416,1.3863,.8191;2.4493,-1.4629,.3536;-3.188,-.2358,-.6564;2.6721,.9046,-.1287;3.2635,-.3399,.0916;-2.8033,1.6543,.8252;-3.6672,.8399,.0972;3.4857,2.1286,-.4537;-4.3041,-2.3097,-.9235;-.766,2.0143,1.3862;-3.1974,2.4855,1.3956;2.2862,-3.4766,.6688;3.8966,-2.9114,.4937;-4.8101,-2.2334,.043;-3.3903,-2.9007,-.8241;-4.9666,-2.7731,-1.6534;3.572,3.9811,-.0728; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 florpyrauxifen CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 570 A 548 A 548 890 570 88 88 2056.9071755549 30 30 30 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 -0.0329059565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.534732 0.000000 6.596569 5.063721 0.000000 5.061706 6.618702 2.706245 0.000000 9.156698 2.991634 2.706822 4.904294 0.000000 4.246977 8.686487 6.628346 6.147681 8.379266 0.000000 3.095870 9.935769 6.800170 6.328125 8.981780 2.249709 0.000000 4.018234 6.745585 3.947031 3.600607 5.902406 2.730907 3.418166 0.000000 3.020860 9.183831 4.898646 2.706871 7.441586 5.920963 5.405290 4.177456 0.000000 5.983456 4.553835 2.374194 2.863467 3.687151 4.918668 5.787927 2.412440 4.908268 0.000000 4.501899 6.036199 2.855143 2.377629 4.912728 4.037667 4.593544 1.341579 3.676961 1.482477 0.000000 6.855602 4.005320 1.353176 3.006366 2.398445 6.154956 6.769963 3.566108 5.389077 1.390690 2.515840 0.000000 3.990070 6.885011 2.994545 1.354962 5.384831 4.841760 4.986206 2.365582 2.399649 2.509773 1.383413 3.127870 0.000000 6.767230 4.017542 3.630121 4.016731 4.163641 4.887968 6.245530 2.960587 5.978795 1.400545 2.500577 2.386124 3.641172 0.000000 2.714736 8.272101 4.186107 2.347809 6.719617 4.711730 4.403087 2.824896 1.354648 3.812833 2.447512 4.484536 1.403982 4.844920 0.000000 8.233935 2.720525 2.344706 4.190733 1.361963 7.180463 7.979280 4.761756 6.717969 2.452433 3.814746 1.397385 4.478111 2.803223 5.856983 0.000000 2.766590 8.069558 4.844588 4.045999 7.067324 2.358807 2.404292 1.334364 3.692637 3.646147 2.306511 4.715389 2.691932 4.248842 2.426349 5.993282 0.000000 1.753119 8.783445 4.980591 3.604261 7.460541 3.555852 3.042290 2.400691 2.445251 4.231064 2.749147 5.127214 2.372430 5.064223 1.411590 6.495458 1.395346 0.000000 8.143942 2.727712 4.113813 4.962985 3.683702 6.090221 7.515002 4.297133 7.193937 2.429284 3.782463 2.761864 4.839163 1.387869 6.126093 2.432222 5.608226 6.428123 0.000000 8.781975 1.753373 3.608818 5.021066 2.413032 7.126152 8.286136 5.030101 7.500530 2.800488 4.282845 2.387036 5.165108 2.402701 6.540642 1.398131 6.343646 7.030353 1.392673 0.000000 3.145730 8.944998 6.105254 5.548382 8.177389 1.338388 1.210804 2.393889 4.981136 4.796819 3.645794 5.901417 4.194424 5.142884 3.824174 7.083050 1.505222 2.537719 6.435263 7.288913 0.000000 9.526431 3.785902 3.110116 4.816556 1.447782 9.265805 9.787796 6.651462 7.409157 4.399489 5.484058 3.113088 5.628355 4.989118 6.925082 2.370270 7.722134 7.885350 4.585201 3.371626 8.977796 0.000000 6.441538 4.871179 4.510818 4.449256 5.246186 4.170852 5.802009 2.755046 6.027471 2.145151 2.692696 3.368096 3.852354 1.082752 4.847167 3.885971 3.917540 4.843039 2.143538 3.384868 4.634212 6.045636 0.000000 8.839004 2.863698 5.196005 5.909789 4.557193 6.403021 8.054191 4.991480 8.053702 3.410319 4.649879 3.844223 5.740441 2.150243 6.968527 3.408277 6.266886 7.171195 1.082369 2.148140 6.943467 5.440335 2.476622 0.000000 4.017366 8.988880 4.638956 2.373595 7.089823 6.743903 6.304176 4.733943 1.009253 4.991299 3.974963 5.246965 2.596693 6.129187 2.044762 6.498116 4.469879 3.335722 7.228703 7.375809 5.840944 6.879679 6.323016 8.132948 0.000000 2.618741 10.149898 5.760028 3.704119 8.362797 6.183619 5.370063 4.787299 1.009008 5.805006 4.491745 6.309613 3.305392 6.860964 2.052500 7.659821 4.055729 2.678694 8.114500 8.452299 5.144699 8.344028 6.841018 8.959096 1.715645 0.000000 9.952932 3.450404 3.830720 5.098662 2.094063 9.563734 10.283241 7.006097 7.772573 4.648524 5.818249 3.545969 5.975300 5.005163 7.306782 2.666620 8.115430 8.292779 4.444500 3.279450 9.385871 1.093635 6.016770 5.167055 7.231542 8.744714 0.000000 8.763144 4.627706 2.558019 3.977935 2.101163 8.938660 9.295516 6.242285 6.489203 4.153508 4.999788 2.906293 4.909749 4.987591 6.128271 2.677790 7.191464 7.188124 4.879858 3.862354 8.527071 1.092756 5.994110 5.828844 5.897809 7.405180 1.792463 0.000000 10.364605 4.337020 3.852035 5.722647 2.035716 10.176251 10.592043 7.566647 8.222373 5.379749 6.430350 4.038310 6.545808 5.986591 7.793576 3.255038 8.613924 8.757780 5.515908 4.219832 9.844138 1.089165 7.057095 6.330817 7.647933 9.120606 1.787043 1.785624 0.000000 4.770053 9.394752 7.468659 7.093888 9.167830 0.973032 2.330322 3.640075 6.746830 5.803654 4.967499 7.006176 5.774885 5.715254 5.574888 7.988725 3.205915 4.335153 6.845771 7.893106 1.893284 10.115877 4.981526 7.086435 7.604004 6.923430 10.435184 9.818221 11.001105 0.000000 C13H8Cl2F2N2O3 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 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.952,-.7367,-.0934;5.3715,1.3474,-.3422;1.4722,-1.491,1.2006;-.1721,-2.2376,-.8149;4.1165,-.9138,1.1618;-3.1323,3.1007,-.0838;-4.3985,1.9367,1.3664;-1.3523,1.038,.1028;-2.8253,-2.7723,-.7708;.9333,.3354,-.2172;-.5161,.0266,-.176;1.8752,-.4377,.4528;-1.0098,-1.2352,-.4551;1.3964,1.459,-.9135;-2.3807,-1.5374,-.4353;3.2444,-.1589,.4375;-2.6645,.8004,.1487;-3.2219,-.454,-.1018;2.7475,1.7734,-.9536;3.6621,.9612,-.2876;-3.5063,1.9823,.5491;4.4365,-2.2023,.5844;.6816,2.0851,-1.4325;3.0944,2.6391,-1.5028;-2.1625,-3.5306,-.8362;-3.7836,-3.028,-.5858;4.9064,-2.0711,-.3944;3.5398,-2.8198,.4915;5.1384,-2.6709,1.273;-3.6663,3.8443,.2459; 0.4907010 0.1211170 0.1031836 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= 548 RedAO= T EigKep= 1.13D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.39D-07 NBFU= 546 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1955.84622690208 -1955.84622690195 0.000000000125 -1955.84622690 2 1.949866324772e+03 -8.728957072729e+03 2.766366009883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363948 LenY= 6605038478 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 4.2860 289.28 0.0234 0.000 85 90 -0.10593 87 90 -0.21745 88 89 0.65279 -1955.68872082 2 Singlet-A 4.5828 270.54 0.0400 0.000 87 89 0.63546 88 90 0.27728 3 Singlet-A 4.6844 264.67 0.0997 0.000 86 89 0.45206 86 90 0.28770 87 90 0.33148 87 91 0.20954 88 90 -0.14447 4 Singlet-A 4.7398 261.58 0.5994 0.000 84 89 0.19267 85 89 -0.17732 86 89 -0.26534 87 90 0.51668 88 89 0.18807 88 90 0.16733 5 Singlet-A 4.7593 260.51 0.1216 0.000 86 89 0.12504 86 90 0.17403 87 89 -0.27523 88 90 0.58006 6 Singlet-A 4.8006 258.27 0.1088 0.000 84 89 0.39926 84 90 -0.13063 85 89 -0.32369 85 90 0.11953 86 90 0.31186 87 90 -0.23034 87 91 0.12272 7 Singlet-A 4.9021 252.92 0.0213 0.000 84 89 -0.21234 85 89 0.17175 86 89 -0.43964 86 90 0.44012 87 91 0.11733 8 Singlet-A 5.1978 238.53 0.0078 0.000 82 89 0.10841 82 90 0.10544 84 89 0.20289 84 90 0.48124 85 89 -0.11304 85 90 -0.40804 9 Singlet-A 5.3464 231.90 0.0484 0.000 82 89 0.26663 82 90 -0.12998 84 89 0.37398 84 90 -0.14733 85 89 0.38949 88 92 -0.21826 10 Singlet-A 5.4237 228.59 0.0018 0.000 87 91 -0.11482 88 91 0.51818 88 92 0.28299 88 93 0.30130 88 94 0.15288 PT33351.100S Thu Sep 8 03:44:15 2022 -101.57563 -101.56590 -24.71681 -24.70958 -19.18480 -19.16017 -19.13551 -14.35010 -14.33485 -10.33069 -10.28385 -10.28118 -10.26678 -10.26283 -10.25828 -10.25300 -10.24973 -10.24669 -10.21923 -10.21223 -10.19712 -10.19576 -9.49014 -9.48040 -7.25488 -7.24507 -7.24492 -7.24450 -7.23533 -7.23474 -1.25681 -1.24863 -1.13009 -1.07543 -1.04210 -0.98809 -0.95571 -0.90673 -0.88950 -0.86208 -0.81365 -0.79681 -0.77416 -0.75352 -0.70288 -0.70089 -0.67059 -0.64468 -0.63174 -0.61964 -0.58827 -0.57662 -0.55838 -0.55493 -0.53097 -0.52757 -0.51755 -0.50686 -0.50322 -0.49703 -0.49262 -0.48351 -0.46933 -0.46522 -0.46230 -0.45701 -0.44581 -0.44095 -0.43208 -0.42467 -0.41440 -0.40487 -0.39971 -0.39075 -0.38156 -0.36346 -0.36013 -0.35453 -0.34669 -0.33636 -0.32791 -0.31776 -0.30201 -0.28934 -0.28389 -0.26289 -0.25301 -0.24916 -0.06572 -0.05863 -0.02823 -0.01855 -0.01167 -0.00626 0.00249 0.00996 0.01446 0.01680 0.02588 0.02885 0.03427 0.04096 0.04586 0.04669 0.05316 0.05607 0.06261 0.06459 0.07243 0.07638 0.07995 0.08501 0.08725 0.08887 0.09499 0.09626 0.09848 0.10009 0.11039 0.11192 0.11767 0.12043 0.12070 0.12538 0.12780 0.13164 0.13679 0.14320 0.14578 0.14662 0.14984 0.15350 0.15743 0.16113 0.16773 0.17146 0.17593 0.17745 0.18211 0.18402 0.18669 0.19109 0.19315 0.19680 0.20224 0.20325 0.20703 0.20738 0.21340 0.21756 0.22161 0.22344 0.22572 0.23055 0.23414 0.23606 0.23942 0.24219 0.24556 0.24758 0.24938 0.25547 0.25632 0.26192 0.26476 0.26763 0.27548 0.27818 0.28177 0.28348 0.28412 0.28944 0.29282 0.29590 0.29774 0.30094 0.30297 0.31085 0.31463 0.31770 0.31884 0.32277 0.32505 0.33153 0.33903 0.34534 0.34787 0.35327 0.35580 0.35614 0.36123 0.37089 0.37490 0.37956 0.38640 0.39469 0.39824 0.40516 0.40942 0.41052 0.41691 0.42846 0.44043 0.44182 0.45116 0.45277 0.45795 0.46733 0.47074 0.47165 0.47507 0.48291 0.48544 0.49396 0.50919 0.51294 0.52701 0.53893 0.54776 0.55125 0.56356 0.56466 0.57351 0.57998 0.58962 0.59453 0.59523 0.60867 0.61979 0.62298 0.62399 0.63335 0.64320 0.64690 0.65605 0.65773 0.66136 0.67308 0.67930 0.68095 0.69033 0.69561 0.69850 0.71025 0.71911 0.72908 0.73452 0.73762 0.74549 0.75106 0.75574 0.76886 0.77861 0.78173 0.78713 0.82568 0.82844 0.83262 0.84330 0.84431 0.85394 0.85426 0.85760 0.86534 0.86988 0.87712 0.88393 0.88789 0.89364 0.90477 0.91094 0.92584 0.93602 0.93967 0.94548 0.94835 0.95056 0.95524 0.97425 0.97802 0.97931 0.98679 0.99881 1.00150 1.00789 1.01401 1.02542 1.04305 1.05586 1.06341 1.07763 1.08990 1.09579 1.10464 1.11023 1.12080 1.12974 1.14534 1.15405 1.16678 1.17696 1.18032 1.19124 1.20539 1.21952 1.22904 1.24412 1.25420 1.27439 1.28376 1.28593 1.29593 1.30753 1.31267 1.32730 1.33794 1.34791 1.35671 1.38075 1.39412 1.41908 1.43530 1.44944 1.45672 1.47031 1.48497 1.49090 1.49706 1.49787 1.50927 1.51708 1.53240 1.53548 1.54367 1.56205 1.56766 1.57011 1.57039 1.58020 1.59083 1.59744 1.60662 1.61204 1.62151 1.63676 1.64105 1.65119 1.66698 1.68688 1.69107 1.71003 1.73323 1.73617 1.75089 1.75404 1.76478 1.79102 1.79337 1.79999 1.80988 1.83395 1.84666 1.85503 1.86542 1.88701 1.89493 1.89719 1.90954 1.92098 1.93582 1.94436 1.96029 1.96430 1.97484 1.98632 1.99937 2.00799 2.03175 2.04258 2.07375 2.09724 2.11496 2.11731 2.14724 2.16215 2.17012 2.19570 2.20484 2.21907 2.22672 2.25019 2.25855 2.27249 2.28530 2.29650 2.32256 2.33234 2.35007 2.37437 2.39210 2.41408 2.43283 2.46697 2.48293 2.49751 2.50273 2.52071 2.52306 2.52691 2.55249 2.56817 2.59123 2.59521 2.59606 2.61107 2.62076 2.64455 2.65840 2.66068 2.67823 2.71109 2.72638 2.73808 2.75024 2.76308 2.76748 2.80068 2.81252 2.81888 2.83055 2.84038 2.84881 2.86966 2.88662 2.89729 2.91743 2.95146 2.98396 2.99143 3.01093 3.01961 3.03164 3.04919 3.05709 3.08337 3.08743 3.09519 3.12261 3.13480 3.15261 3.15507 3.16794 3.18248 3.19331 3.22462 3.23434 3.28880 3.29319 3.34386 3.36187 3.36953 3.38388 3.39008 3.40501 3.45869 3.58251 3.59136 3.60419 3.63492 3.65736 3.71413 3.76097 3.79029 3.79390 3.80032 3.81780 3.82122 3.83772 3.85501 3.88496 3.93472 3.94889 3.96337 3.97320 3.99012 4.00989 4.04891 4.06970 4.09772 4.11167 4.11686 4.19217 4.24853 4.43879 4.51835 4.74662 4.82845 4.84726 4.88068 4.98994 5.03353 5.05133 5.14892 5.15244 5.27245 5.34537 5.40094 5.59336 5.73008 5.83506 6.32108 6.38131 6.49874 6.53933 6.75112 6.78594 9.78541 9.78693 23.46750 23.60089 23.79320 23.83250 23.86717 23.90461 23.91796 23.95281 23.98841 24.01025 24.02181 24.07983 24.15477 25.84007 25.85258 26.17952 26.24778 26.62944 26.70383 35.64523 35.69168 49.85359 49.95021 49.98879 66.79893 66.81941 215.77867 215.78350 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 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.394738 0.358348 -0.200904 -0.170091 -0.192579 -0.212369 -0.332608 0.150115 -0.357035 1.048548 0.338652 -0.413092 -0.547609 -0.838837 -1.180679 -0.683725 -0.769491 1.749277 -0.901585 1.497939 -0.236001 -0.312890 0.178579 0.185883 0.311250 0.284156 0.170504 0.171900 0.177292 0.332316 -0.00000 -0.8032 -3.7344 -4.0170 5.5432 -147.6305 -110.7960 -145.6712 1.9159 3.2442 -2.4118 -12.9313 23.9032 -10.9719 1.9159 3.2442 -2.4118 12.5007 -26.1677 0.1680 -55.3696 -82.5640 -59.3758 10.9003 -3.7124 -9.1335 -1.3023 -9926.0378 -1655.4388 -510.8914 -128.7317 179.6807 -154.8845 30.9912 20.0771 -14.8636 -1544.7382 -1818.7516 -449.6413 -75.3515 23.9761 19.3176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-08T00:00:00.000 0 Electronic spectrum florpyrauxifen CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1955.8462269 RMSD=3.771e-09 PG=C01 [X(C13H8Cl2F2N2O3)] 0 5.0016071527 -0.5650588562 0.1313053896 0 -5.3896811608 1.1673334499 0.108354072 0 -1.3471820911 -1.4773530198 -1.4099019619 0 0.2546302881 -2.2498040492 0.6300186233 0 -4.0094735457 -0.9892463102 -1.4389221402 0 3.0531549041 3.207775095 0.2092271406 0 4.4053276515 2.1451424584 -1.2411630624 0 1.3517248719 1.0969323954 -0.1183883169 0 2.9245285084 -2.6949286163 0.6557051429 0 -0.9177889321 0.3074273103 0.0957467964 0 0.5418573971 0.0482807275 0.0920336021 0 -1.8102656317 -0.4687212389 -0.6357559363 0 1.0689375471 -1.2068415721 0.338378976 0 -1.4415714824 1.3863047129 0.8190736454 0 2.4492941664 -1.4628674059 0.353631522 0 -3.1879518577 -0.2358266684 -0.6563593208 0 2.6721151572 0.9046015402 -0.1286638354 0 3.2634607998 -0.3399024648 0.091586543 0 -2.8033032823 1.6543164303 0.8252306661 0 -3.667179822 0.839950396 0.0971754088 0 3.4857429945 2.128558124 -0.4536760003 0 -4.3041125076 -2.309709412 -0.9235224322 0 -0.7660331369 2.0142632312 1.3862320081 0 -3.1973948536 2.485482202 1.3956492704 0 2.2862375097 -3.4765957605 0.66884914 0 3.8966295251 -2.9114368656 0.4937161177 0 -4.8101021617 -2.2334171642 0.0430138209 0 -3.3903348474 -2.900681817 -0.8241330226 0 -4.9665662032 -2.7730944278 -1.653391574 0 3.5719633787 3.9811330025 -0.0728127065 Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H8Cl2F2N2O3)] 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 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0016,-.5651,.1313;-5.3897,1.1673,.1084;-1.3472,-1.4774,-1.4099;.2546,-2.2498,.63;-4.0095,-.9892,-1.4389;3.0532,3.2078,.2092;4.4053,2.1451,-1.2412;1.3517,1.0969,-.1184;2.9245,-2.6949,.6557;-.9178,.3074,.0957;.5419,.0483,.092;-1.8103,-.4687,-.6358;1.0689,-1.2068,.3384;-1.4416,1.3863,.8191;2.4493,-1.4629,.3536;-3.188,-.2358,-.6564;2.6721,.9046,-.1287;3.2635,-.3399,.0916;-2.8033,1.6543,.8252;-3.6672,.8399,.0972;3.4857,2.1286,-.4537;-4.3041,-2.3097,-.9235;-.766,2.0143,1.3862;-3.1974,2.4855,1.3956;2.2862,-3.4766,.6688;3.8966,-2.9114,.4937;-4.8101,-2.2334,.043;-3.3903,-2.9007,-.8241;-4.9666,-2.7731,-1.6534;3.572,3.9811,-.0728; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 florpyrauxifen CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1078 A 946 A 946 1398 1078 88 88 2056.9071755549 30 30 30 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 -0.0329059565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.534732 0.000000 6.596569 5.063721 0.000000 5.061706 6.618702 2.706245 0.000000 9.156698 2.991634 2.706822 4.904294 0.000000 4.246977 8.686487 6.628346 6.147681 8.379266 0.000000 3.095870 9.935769 6.800170 6.328125 8.981780 2.249709 0.000000 4.018234 6.745585 3.947031 3.600607 5.902406 2.730907 3.418166 0.000000 3.020860 9.183831 4.898646 2.706871 7.441586 5.920963 5.405290 4.177456 0.000000 5.983456 4.553835 2.374194 2.863467 3.687151 4.918668 5.787927 2.412440 4.908268 0.000000 4.501899 6.036199 2.855143 2.377629 4.912728 4.037667 4.593544 1.341579 3.676961 1.482477 0.000000 6.855602 4.005320 1.353176 3.006366 2.398445 6.154956 6.769963 3.566108 5.389077 1.390690 2.515840 0.000000 3.990070 6.885011 2.994545 1.354962 5.384831 4.841760 4.986206 2.365582 2.399649 2.509773 1.383413 3.127870 0.000000 6.767230 4.017542 3.630121 4.016731 4.163641 4.887968 6.245530 2.960587 5.978795 1.400545 2.500577 2.386124 3.641172 0.000000 2.714736 8.272101 4.186107 2.347809 6.719617 4.711730 4.403087 2.824896 1.354648 3.812833 2.447512 4.484536 1.403982 4.844920 0.000000 8.233935 2.720525 2.344706 4.190733 1.361963 7.180463 7.979280 4.761756 6.717969 2.452433 3.814746 1.397385 4.478111 2.803223 5.856983 0.000000 2.766590 8.069558 4.844588 4.045999 7.067324 2.358807 2.404292 1.334364 3.692637 3.646147 2.306511 4.715389 2.691932 4.248842 2.426349 5.993282 0.000000 1.753119 8.783445 4.980591 3.604261 7.460541 3.555852 3.042290 2.400691 2.445251 4.231064 2.749147 5.127214 2.372430 5.064223 1.411590 6.495458 1.395346 0.000000 8.143942 2.727712 4.113813 4.962985 3.683702 6.090221 7.515002 4.297133 7.193937 2.429284 3.782463 2.761864 4.839163 1.387869 6.126093 2.432222 5.608226 6.428123 0.000000 8.781975 1.753373 3.608818 5.021066 2.413032 7.126152 8.286136 5.030101 7.500530 2.800488 4.282845 2.387036 5.165108 2.402701 6.540642 1.398131 6.343646 7.030353 1.392673 0.000000 3.145730 8.944998 6.105254 5.548382 8.177389 1.338388 1.210804 2.393889 4.981136 4.796819 3.645794 5.901417 4.194424 5.142884 3.824174 7.083050 1.505222 2.537719 6.435263 7.288913 0.000000 9.526431 3.785902 3.110116 4.816556 1.447782 9.265805 9.787796 6.651462 7.409157 4.399489 5.484058 3.113088 5.628355 4.989118 6.925082 2.370270 7.722134 7.885350 4.585201 3.371626 8.977796 0.000000 6.441538 4.871179 4.510818 4.449256 5.246186 4.170852 5.802009 2.755046 6.027471 2.145151 2.692696 3.368096 3.852354 1.082752 4.847167 3.885971 3.917540 4.843039 2.143538 3.384868 4.634212 6.045636 0.000000 8.839004 2.863698 5.196005 5.909789 4.557193 6.403021 8.054191 4.991480 8.053702 3.410319 4.649879 3.844223 5.740441 2.150243 6.968527 3.408277 6.266886 7.171195 1.082369 2.148140 6.943467 5.440335 2.476622 0.000000 4.017366 8.988880 4.638956 2.373595 7.089823 6.743903 6.304176 4.733943 1.009253 4.991299 3.974963 5.246965 2.596693 6.129187 2.044762 6.498116 4.469879 3.335722 7.228703 7.375809 5.840944 6.879679 6.323016 8.132948 0.000000 2.618741 10.149898 5.760028 3.704119 8.362797 6.183619 5.370063 4.787299 1.009008 5.805006 4.491745 6.309613 3.305392 6.860964 2.052500 7.659821 4.055729 2.678694 8.114500 8.452299 5.144699 8.344028 6.841018 8.959096 1.715645 0.000000 9.952932 3.450404 3.830720 5.098662 2.094063 9.563734 10.283241 7.006097 7.772573 4.648524 5.818249 3.545969 5.975300 5.005163 7.306782 2.666620 8.115430 8.292779 4.444500 3.279450 9.385871 1.093635 6.016770 5.167055 7.231542 8.744714 0.000000 8.763144 4.627706 2.558019 3.977935 2.101163 8.938660 9.295516 6.242285 6.489203 4.153508 4.999788 2.906293 4.909749 4.987591 6.128271 2.677790 7.191464 7.188124 4.879858 3.862354 8.527071 1.092756 5.994110 5.828844 5.897809 7.405180 1.792463 0.000000 10.364605 4.337020 3.852035 5.722647 2.035716 10.176251 10.592043 7.566647 8.222373 5.379749 6.430350 4.038310 6.545808 5.986591 7.793576 3.255038 8.613924 8.757780 5.515908 4.219832 9.844138 1.089165 7.057095 6.330817 7.647933 9.120606 1.787043 1.785624 0.000000 4.770053 9.394752 7.468659 7.093888 9.167830 0.973032 2.330322 3.640075 6.746830 5.803654 4.967499 7.006176 5.774885 5.715254 5.574888 7.988725 3.205915 4.335153 6.845771 7.893106 1.893284 10.115877 4.981526 7.086435 7.604004 6.923430 10.435184 9.818221 11.001105 0.000000 C13H8Cl2F2N2O3 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 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.952,-.7367,-.0934;5.3715,1.3474,-.3422;1.4722,-1.491,1.2006;-.1721,-2.2376,-.8149;4.1165,-.9138,1.1618;-3.1323,3.1007,-.0838;-4.3985,1.9367,1.3664;-1.3523,1.038,.1028;-2.8253,-2.7723,-.7708;.9333,.3354,-.2172;-.5161,.0266,-.176;1.8752,-.4377,.4528;-1.0098,-1.2352,-.4551;1.3964,1.459,-.9135;-2.3807,-1.5374,-.4353;3.2444,-.1589,.4375;-2.6645,.8004,.1487;-3.2219,-.454,-.1018;2.7475,1.7734,-.9536;3.6621,.9612,-.2876;-3.5063,1.9823,.5491;4.4365,-2.2023,.5844;.6816,2.0851,-1.4325;3.0944,2.6391,-1.5028;-2.1625,-3.5306,-.8362;-3.7836,-3.028,-.5858;4.9064,-2.0711,-.3944;3.5398,-2.8198,.4915;5.1384,-2.6709,1.273;-3.6663,3.8443,.2459; 0.4907010 0.1211170 0.1031836 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= 946 RedAO= T EigKep= 1.25D-06 NBF= 946 NBsUse= 941 1.00D-06 EigRej= 8.07D-07 NBFU= 941 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= 1059 1056 1056 1059 1059 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1955.84920139256 -1955.92732307358 -0.078121681019 -1955.92723961606 0.000083457518 -1955.92785910856 -0.000619492498 -1955.92794854824 -0.000089439680 -1955.92795333582 -0.000004787585 -1955.92795456744 -0.000001231620 -1955.92795461119 -0.000000043748 -1955.92795461604 -0.000000004850 -1955.92795461618 -0.000000000135 -1955.92795461625 -0.000000000079 -1955.92795461610 0.000000000153 -1955.92795462 12 1.949473890830e+03 -8.729146885612e+03 2.766866528994e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603677932 LenY= 6602514770 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. PT33929.300S Thu Sep 8 04:19:43 2022 -101.57263 -101.56352 -24.71571 -24.70876 -19.18377 -19.15941 -19.13329 -14.34794 -14.33241 -10.32676 -10.28037 -10.27801 -10.26334 -10.25959 -10.25521 -10.25013 -10.24639 -10.24332 -10.21712 -10.20953 -10.19472 -10.19326 -9.48726 -9.47816 -7.25126 -7.24247 -7.24208 -7.24200 -7.23347 -7.23290 -1.25285 -1.24487 -1.12578 -1.07181 -1.03796 -0.98385 -0.95218 -0.90309 -0.88533 -0.85876 -0.81020 -0.79342 -0.77129 -0.75043 -0.70068 -0.69772 -0.66746 -0.64177 -0.62895 -0.61670 -0.58502 -0.57375 -0.55584 -0.55216 -0.52862 -0.52490 -0.51494 -0.50497 -0.50181 -0.49489 -0.49076 -0.48096 -0.46684 -0.46379 -0.46013 -0.45469 -0.44446 -0.43914 -0.43045 -0.42280 -0.41226 -0.40343 -0.39762 -0.38864 -0.38021 -0.36245 -0.35892 -0.35306 -0.34572 -0.33483 -0.32677 -0.31609 -0.30097 -0.28770 -0.28223 -0.26145 -0.25145 -0.24780 -0.06453 -0.05775 -0.02754 -0.01793 -0.01174 -0.00655 0.00074 0.00970 0.01302 0.01676 0.02459 0.02816 0.03255 0.03969 0.04446 0.04493 0.05246 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0.51251 0.51937 0.52360 0.53156 0.53433 0.53750 0.54492 0.55353 0.55629 0.55851 0.56061 0.56611 0.56821 0.57070 0.57206 0.57786 0.58475 0.58702 0.59330 0.59685 0.60136 0.60531 0.60681 0.61529 0.61710 0.62162 0.62278 0.63716 0.64048 0.64412 0.64839 0.65179 0.65824 0.65941 0.66160 0.67069 0.67291 0.67725 0.67925 0.68835 0.69062 0.69484 0.69829 0.70301 0.70574 0.71106 0.71875 0.72152 0.72633 0.73426 0.74013 0.74233 0.74751 0.75420 0.75826 0.76557 0.77101 0.77779 0.78295 0.78959 0.79614 0.80265 0.81058 0.82470 0.82785 0.83576 0.84313 0.84632 0.84803 0.85485 0.86197 0.86722 0.87192 0.87952 0.88723 0.89097 0.89578 0.90714 0.91819 0.92324 0.93085 0.93405 0.94386 0.94971 0.96119 0.96248 0.97154 0.97603 0.99027 0.99736 1.00171 1.00444 1.01377 1.02352 1.02939 1.04045 1.04131 1.04552 1.05396 1.05951 1.06181 1.08224 1.08301 1.08736 1.09151 1.09627 1.10618 1.10951 1.11121 1.12099 1.12261 1.12910 1.13242 1.13471 1.14245 1.14589 1.15035 1.15157 1.15654 1.16153 1.16642 1.17084 1.18307 1.18442 1.19152 1.19423 1.20055 1.20856 1.21400 1.21976 1.22089 1.23095 1.23551 1.24106 1.24931 1.25581 1.26148 1.26629 1.27255 1.27627 1.28603 1.29050 1.29574 1.29943 1.30219 1.31113 1.31377 1.31770 1.31977 1.32673 1.33048 1.33493 1.33692 1.34329 1.34807 1.35792 1.36047 1.36429 1.37081 1.37957 1.39004 1.39258 1.39502 1.39581 1.40613 1.41368 1.42301 1.42868 1.43475 1.43725 1.44684 1.45424 1.45784 1.46193 1.46623 1.46758 1.47166 1.47323 1.48232 1.48978 1.49185 1.49586 1.50174 1.50528 1.51195 1.51593 1.52096 1.52817 1.53324 1.54275 1.54749 1.55593 1.55861 1.56159 1.57422 1.57748 1.58755 1.60114 1.60632 1.61506 1.62116 1.63697 1.64912 1.66285 1.67182 1.67408 1.68762 1.69653 1.69862 1.71453 1.72763 1.73170 1.74485 1.75229 1.76381 1.76609 1.78761 1.79786 1.81180 1.81998 1.82640 1.83095 1.84362 1.85575 1.85766 1.88444 1.89264 1.89868 1.90383 1.92050 1.92329 1.95273 1.95547 1.96908 1.97043 1.98441 1.98666 1.99863 2.00492 2.01532 2.03484 2.03738 2.04051 2.05337 2.06312 2.07232 2.07973 2.08293 2.09187 2.09897 2.11433 2.11881 2.12076 2.13485 2.14065 2.14804 2.15893 2.16346 2.17704 2.17948 2.18961 2.20496 2.21515 2.21622 2.22592 2.23563 2.25310 2.26981 2.27111 2.28266 2.29072 2.31133 2.31627 2.32411 2.33212 2.34639 2.35406 2.37158 2.37444 2.38699 2.39741 2.39867 2.41622 2.42457 2.43760 2.45202 2.45482 2.46599 2.48539 2.50135 2.54131 2.55201 2.55873 2.58929 2.60489 2.62428 2.62835 2.63756 2.65510 2.66009 2.67512 2.69295 2.70355 2.72011 2.72682 2.73722 2.74122 2.76083 2.78324 2.79037 2.79717 2.80649 2.82495 2.82700 2.83933 2.84362 2.85421 2.86459 2.86741 2.88127 2.88901 2.89195 2.89621 2.90605 2.91155 2.91613 2.92460 2.93412 2.93741 2.94438 2.95562 2.96539 2.97440 2.98065 2.98486 2.99502 3.00236 3.01634 3.03107 3.04487 3.05051 3.06044 3.07433 3.08807 3.09687 3.10763 3.11367 3.12631 3.13851 3.14486 3.15034 3.15771 3.16218 3.17297 3.19113 3.19629 3.20719 3.22382 3.22880 3.23251 3.24822 3.25509 3.26244 3.27365 3.28105 3.28998 3.30840 3.31652 3.32196 3.33241 3.34698 3.34976 3.35842 3.37123 3.37724 3.38565 3.39299 3.40295 3.41339 3.42622 3.43066 3.43775 3.44510 3.45948 3.46462 3.47511 3.48061 3.48670 3.49484 3.51170 3.52877 3.53504 3.54261 3.56309 3.56899 3.57289 3.59235 3.60190 3.60682 3.61893 3.63431 3.63630 3.65280 3.66020 3.66782 3.68214 3.69699 3.70640 3.71133 3.73164 3.75125 3.75913 3.76580 3.78573 3.80706 3.83109 3.84511 3.85054 3.86182 3.86611 3.88324 3.91330 3.94891 3.97433 3.98140 3.99112 4.01068 4.02558 4.04419 4.05845 4.06338 4.07687 4.09767 4.12007 4.12452 4.13302 4.14113 4.15785 4.18641 4.18958 4.19626 4.20877 4.22134 4.23448 4.25628 4.26542 4.27621 4.28709 4.29122 4.30240 4.31135 4.33169 4.33981 4.34782 4.36899 4.37888 4.38477 4.39772 4.40556 4.41330 4.42959 4.43936 4.45395 4.46372 4.47474 4.48721 4.48912 4.51237 4.53243 4.53715 4.55604 4.56104 4.57444 4.60995 4.61844 4.63803 4.65045 4.69285 4.70721 4.73152 4.76025 4.77327 4.78704 4.79434 4.80253 4.80876 4.81674 4.83768 4.84922 4.86421 4.89955 4.93829 4.95602 4.97284 4.98100 5.00532 5.03524 5.05602 5.07025 5.09008 5.10059 5.11365 5.13439 5.14555 5.15500 5.16356 5.17141 5.20581 5.22250 5.23114 5.24831 5.26547 5.26972 5.28232 5.29292 5.30674 5.31842 5.35120 5.38753 5.40421 5.42093 5.43533 5.46090 5.48848 5.49784 5.51760 5.55156 5.56721 5.59523 5.61037 5.62084 5.66839 5.67802 5.70133 5.72410 5.74044 5.77270 5.80546 5.81592 5.84231 5.86563 5.87308 5.89219 5.99576 6.01457 6.03689 6.10075 6.14614 6.17175 6.32232 6.33361 6.35361 6.36446 6.39087 6.43696 6.49404 6.52733 6.54096 6.61719 6.62721 6.63343 6.65854 6.72026 6.74610 6.74696 6.75665 6.76182 6.76538 6.89764 6.90394 6.91242 6.92938 6.93954 6.94437 6.97316 7.04405 7.06603 7.10629 7.13337 7.15146 7.16241 7.18262 7.21669 7.24057 7.25601 7.26587 7.28135 7.30029 7.30869 7.31724 7.33181 7.34042 7.34364 7.37276 7.38857 7.41403 7.41816 7.44287 7.45077 7.46990 7.48589 7.52351 7.52892 7.53599 7.55361 7.57494 7.59857 7.60442 7.62281 7.63464 7.65071 7.67489 7.68818 7.70946 7.75294 7.75968 7.78135 7.78532 7.85046 7.87938 7.91186 7.94174 7.94519 7.95263 7.96008 7.99042 8.03307 8.04604 8.07640 8.12878 8.20274 8.21541 8.25347 8.30414 8.31659 8.32252 8.37285 8.41083 8.45430 8.47291 8.55482 8.68532 8.83767 8.96584 9.04175 9.35368 10.05726 10.08299 10.27993 10.40742 10.46789 10.51927 10.72327 10.73274 11.08313 11.19857 11.24086 11.53602 14.36333 14.38202 14.39162 14.45469 14.46533 14.48200 14.48437 14.63103 14.67302 14.72684 14.86430 14.89782 15.02860 15.08280 15.22179 19.34645 19.36130 19.37847 19.38317 19.40267 19.41620 19.51458 19.51699 19.75372 19.75551 24.09970 24.29123 24.39000 24.83622 24.93822 24.97392 25.03981 25.20236 25.34128 25.38222 25.40443 25.63084 25.76731 26.11510 26.15858 27.10401 27.15629 28.26949 28.48496 36.09349 36.33263 50.17563 50.24736 50.46293 67.03026 67.05987 216.06271 216.09650 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 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H -0.365889 -0.366562 -0.589069 -0.582100 -0.665261 -0.555222 -0.780650 -1.156821 -0.886807 0.817934 0.869254 -0.132249 -0.340738 -0.272595 0.332566 0.284963 -0.133965 1.750424 -0.595853 1.160970 0.769780 -0.210074 0.172400 0.165362 0.260993 0.248186 0.165965 0.169997 0.162185 0.302875 -0.00000 -0.6673 -3.7808 -3.8822 5.4599 -147.8352 -110.7368 -144.6968 1.8734 3.8738 -2.4298 -13.4123 23.6861 -10.2739 1.8734 3.8738 -2.4298 13.8514 -26.5034 0.7326 -54.9681 -81.9479 -56.4517 11.0634 -4.4287 -9.3564 -0.7276 -9919.4602 -1656.4230 -506.8577 -128.8732 187.4209 -150.1498 30.5017 22.5599 -14.3535 -1553.8454 -1806.4855 -447.8119 -75.0644 26.5365 18.9620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-08T00:00:00.000 0 Single Point florpyrauxifen CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1955.9279546 RMSD=4.247e-09 Dipole=0.2629086,-1.5381528,1.4762486 Quadrupole=-10.0268352,17.2959533,-7.2691181,-2.5008514,2.6399241,2.8209969 PG=C01 [X(C13H8Cl2F2N2O3)] 0 5.0016071527 -0.5650588562 0.1313053896 0 -5.3896811608 1.1673334499 0.108354072 0 -1.3471820911 -1.4773530198 -1.4099019619 0 0.2546302881 -2.2498040492 0.6300186233 0 -4.0094735457 -0.9892463102 -1.4389221402 0 3.0531549041 3.207775095 0.2092271406 0 4.4053276515 2.1451424584 -1.2411630624 0 1.3517248719 1.0969323954 -0.1183883169 0 2.9245285084 -2.6949286163 0.6557051429 0 -0.9177889321 0.3074273103 0.0957467964 0 0.5418573971 0.0482807275 0.0920336021 0 -1.8102656317 -0.4687212389 -0.6357559363 0 1.0689375471 -1.2068415721 0.338378976 0 -1.4415714824 1.3863047129 0.8190736454 0 2.4492941664 -1.4628674059 0.353631522 0 -3.1879518577 -0.2358266684 -0.6563593208 0 2.6721151572 0.9046015402 -0.1286638354 0 3.2634607998 -0.3399024648 0.091586543 0 -2.8033032823 1.6543164303 0.8252306661 0 -3.667179822 0.839950396 0.0971754088 0 3.4857429945 2.128558124 -0.4536760003 0 -4.3041125076 -2.309709412 -0.9235224322 0 -0.7660331369 2.0142632312 1.3862320081 0 -3.1973948536 2.485482202 1.3956492704 0 2.2862375097 -3.4765957605 0.66884914 0 3.8966295251 -2.9114368656 0.4937161177 0 -4.8101021617 -2.2334171642 0.0430138209 0 -3.3903348474 -2.900681817 -0.8241330226 0 -4.9665662032 -2.7730944278 -1.653391574 0 3.5719633787 3.9811330025 -0.0728127065