Gaussian 16 GINC-BELVIS24 APULGAR Optimization halauxifen CONF19 octanol EM64L-G16RevC.01 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 84 84 532 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C13H9Cl2FN2O3)] C1[X(C13H9Cl2FN2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.0551031999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8881,-.7435,.0267;5.3417,1.2844,.266;1.6146,-1.8565,-.8461;4.2125,-1.2346,-.7585;-4.2953,2.1785,.5829;-3.2051,2.6911,-1.3015;-1.2925,.9233,-.141;-2.8463,-2.858,.5458;.9563,.2028,.1074;-.4882,-.1166,.0794;1.9435,-.6677,-.3308;-.9716,-1.39,.3188;1.3757,1.4477,.5797;-2.3523,-1.6309,.3131;3.299,-.3588,-.2928;-2.5986,.7232,-.118;2.7122,1.7921,.6349;-3.1777,-.5149,.0901;3.6683,.8831,.2091;-3.4027,1.9659,-.3637;4.6659,-2.1856,.2031;-.3072,-2.2152,.5322;.6331,2.1572,.9165;3.0091,2.7593,1.0153;-2.2239,-3.6476,.5504;-3.8185,-3.0615,.392;3.8568,-2.8346,.5452;5.1183,-1.6996,1.0704;5.4203,-2.7962,-.2883;-4.7989,2.9876,.3993; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4125779/Gau-8013.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4125779/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/halau #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 halauxifen CONF19 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 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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 4 5 5 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 17 17 21 21 21 18 19 11 15 21 20 30 20 10 16 14 25 26 10 11 13 12 15 14 22 17 23 18 19 18 20 19 24 27 28 29 1.7268 1.7218 1.3368 1.3485 1.4264 1.3183 0.9705 1.2019 1.333 1.3215 1.3432 1.0054 1.0051 1.4796 1.3872 1.396 1.383 1.3908 1.4016 1.0807 1.3812 1.0809 1.4059 1.3894 1.3826 1.5004 1.3863 1.0809 1.0922 1.0923 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 20 10 14 14 25 10 10 11 7 7 9 3 3 9 10 10 14 9 9 17 8 8 12 4 4 11 7 7 18 13 13 19 1 1 14 2 2 15 5 5 6 4 4 4 27 27 28 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 30 16 25 26 26 11 13 13 9 12 12 9 15 15 14 22 22 17 23 23 12 18 18 11 19 19 18 20 20 19 24 24 14 16 16 15 17 17 6 16 16 27 28 29 28 29 29 114.5504 110.4834 118.3862 119.3757 120.9483 116.135 123.5927 119.4867 116.9153 115.0769 122.4114 122.4606 120.3174 116.5993 123.0678 120.1273 121.4971 118.3653 121.7746 118.9715 119.2528 121.2464 122.4633 116.2653 120.4393 121.6832 117.862 123.514 113.6679 122.81 119.4427 120.1975 120.3576 118.8312 121.8655 119.2641 118.5906 120.4837 120.9166 125.0477 112.2628 122.6458 111.835 111.7332 106.8659 108.8133 108.7651 108.7315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 30 30 16 16 10 10 25 25 26 26 11 11 13 13 10 10 13 13 10 10 11 11 7 7 9 9 3 3 9 9 10 10 22 22 9 9 23 23 8 8 12 12 4 4 11 11 7 7 20 20 7 7 18 18 13 13 24 24 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 15 15 21 21 21 20 20 10 10 16 16 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 11 19 27 28 29 6 16 9 12 18 20 12 18 12 18 7 12 7 12 3 15 3 15 17 23 17 23 14 22 14 22 4 19 4 19 8 18 8 18 19 24 19 24 1 16 1 16 2 17 2 17 1 14 1 14 5 6 5 6 2 15 2 15 -87.78 93.6817 63.3571 -58.8995 -177.7219 2.2844 179.9275 -176.9306 0.5269 -1.6485 179.3634 -11.7875 170.0992 -169.7495 12.1372 -146.9244 35.6195 32.2148 -145.2413 1.8336 -179.6454 -177.3261 1.1949 179.5682 -0.0406 -1.2359 179.1553 1.1272 -177.6854 178.3978 -0.4148 -0.0562 178.5368 -178.6283 -0.0353 -179.8444 -1.6195 -0.995 177.2299 0.1264 -179.3345 179.7341 0.2731 -3.4445 178.787 178.3542 0.5857 -1.481 177.4301 179.9445 -1.1444 -176.6185 1.0797 2.2788 179.977 -126.5773 51.1312 54.4265 -127.865 179.9974 1.1069 -0.5425 -179.4331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 553 A 532 A 862 553 1885.0094328370 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= 532 RedAO= T EigKep= 1.26D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 8.77D-07 NBFU= 529 Berny optimization. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00295 0.00623 0.01286 0.01837 0.01915 0.02072 0.02130 0.02188 0.02200 0.02220 0.02239 0.02251 0.02255 0.02275 0.02282 0.02303 0.02313 0.02371 0.02432 0.02459 0.02567 0.02641 0.02739 0.06811 0.10229 0.10681 0.14346 0.15941 0.15985 0.15995 0.16009 0.16019 0.16036 0.16135 0.16337 0.21179 0.22642 0.23255 0.23551 0.24126 0.24559 0.24792 0.24942 0.24995 0.25001 0.25011 0.25075 0.25146 0.25326 0.28261 0.29016 0.30781 0.33119 0.33618 0.34437 0.34571 0.35069 0.35256 0.35742 0.35874 0.36039 0.38136 0.39015 0.42517 0.43639 0.44349 0.44453 0.46666 0.46826 0.47387 0.47752 0.48016 0.50088 0.52128 0.52265 0.53384 0.53862 0.54884 0.56878 0.57274 0.60286 0.61230 1.02075 -2.03682427e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 3.32310 3.31394 2.56240 2.57652 2.73390 2.52678 1.84034 2.28543 2.54557 2.51780 2.56667 1.90745 1.90623 2.80823 2.63368 2.65113 2.62408 2.64040 2.65871 2.04401 2.62206 2.04494 2.66855 2.64022 2.62640 2.85153 2.63061 2.04550 2.06594 2.06681 2.05842 2.00244 1.91023 2.05650 2.06971 2.10080 2.02855 2.14898 2.09773 2.03637 2.01658 2.13657 2.12973 2.09932 2.02829 2.15516 2.10276 2.11050 2.06992 2.12530 2.07073 2.08714 2.11255 2.14315 2.02696 2.10055 2.13005 2.05128 2.16038 1.98605 2.13643 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-0.00004 0.00004 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00014 -0.00014 -0.00010 -0.00010 -0.00011 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00002 0.00003 0.00008 0.00002 0.00008 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 3.32309 3.31393 2.56239 2.57654 2.73387 2.52676 1.84034 2.28545 2.54556 2.51781 2.56668 1.90745 1.90624 2.80823 2.63369 2.65113 2.62409 2.64040 2.65870 2.04401 2.62206 2.04494 2.66855 2.64023 2.62640 2.85153 2.63061 2.04550 2.06595 2.06682 2.05842 2.00244 1.91022 2.05649 2.06970 2.10080 2.02855 2.14897 2.09773 2.03637 2.01658 2.13657 2.12972 2.09933 2.02829 2.15515 2.10275 2.11050 2.06992 2.12530 2.07073 2.08714 2.11256 2.14314 2.02697 2.10053 2.13005 2.05129 2.16039 1.98606 2.13641 2.08663 2.10282 2.09373 2.08235 2.11747 2.08291 2.07623 2.09539 2.11154 2.16859 1.96201 2.15207 1.93219 1.92629 1.84950 1.92090 1.91678 1.91703 -1.43972 1.75817 1.07400 -1.05714 -3.13173 0.03924 -3.13582 -3.10987 0.00540 -0.02113 -3.13590 -0.23516 2.94247 -2.93165 0.24598 -2.53968 0.62812 0.58535 -2.53003 0.02428 3.13354 -3.10129 0.00797 -3.13824 0.00856 -0.01217 3.13463 0.01467 -3.12218 3.12825 -0.00860 0.02590 3.11368 -3.08457 0.00321 -3.12649 -0.01865 0.01047 3.11831 0.00514 -3.13264 3.14148 0.00370 -0.06214 3.11130 3.11385 0.00411 -0.05889 3.07605 3.13748 -0.01076 -3.09271 0.01637 0.01982 3.12890 -2.05088 1.05761 1.11712 -2.05758 -3.14151 0.00680 -0.00371 -3.13858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000540 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.632730e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 17 17 21 21 21 18 19 11 15 21 20 30 20 10 16 14 25 26 10 11 13 12 15 14 22 17 23 18 19 18 20 19 24 27 28 29 1.7585 1.7537 1.356 1.3634 1.4467 1.3371 0.9739 1.2094 1.3471 1.3324 1.3582 1.0094 1.0087 1.4861 1.3937 1.4029 1.3886 1.3972 1.4069 1.0816 1.3875 1.0821 1.4121 1.3971 1.3898 1.509 1.3921 1.0824 1.0932 1.0937 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 20 10 14 14 25 10 10 11 7 7 9 3 3 9 10 10 14 9 9 17 8 8 12 4 4 11 7 7 18 13 13 19 1 1 14 2 2 15 5 5 6 4 4 4 27 27 28 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 30 16 25 26 26 11 13 13 9 12 12 9 15 15 14 22 22 17 23 23 12 18 18 11 19 19 18 20 20 19 24 24 14 16 16 15 17 17 6 16 16 27 28 29 28 29 29 114.7311 109.4481 117.8289 118.5856 120.3669 116.2276 123.1274 120.191 116.6752 115.5413 122.4164 122.0244 120.2823 116.2122 123.4815 120.4791 120.9227 118.5977 121.7708 118.6443 119.5843 121.0403 122.7936 116.1363 120.3525 122.043 117.5296 123.7807 113.7921 122.4086 119.5548 120.4829 119.9619 119.3099 121.3218 119.3425 118.9593 120.0566 120.983 124.251 112.4139 123.3058 110.7057 110.3675 105.9685 110.0603 109.8238 109.8379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 15 30 30 16 16 10 10 25 25 26 26 11 11 13 13 10 10 13 13 10 10 11 11 7 7 9 9 3 3 9 9 10 10 22 22 9 9 23 23 8 8 12 12 4 4 11 11 7 7 20 20 7 7 18 18 13 13 24 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 15 15 21 21 21 20 20 10 10 16 16 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 11 19 27 28 29 6 16 9 12 18 20 12 18 12 18 7 12 7 12 3 15 3 15 17 23 17 23 14 22 14 22 4 19 4 19 8 18 8 18 19 24 19 24 1 16 1 16 2 17 2 17 1 14 1 14 5 6 5 6 2 15 2 -82.4817 100.7435 61.5417 -60.5635 -179.429 2.2472 -179.6707 -178.1801 0.308 -1.2112 -179.675 -13.4738 168.591 -167.9727 14.0921 -145.5174 35.988 33.5336 -144.961 1.3896 179.5386 -177.6924 0.4566 -179.8071 0.4905 -0.6964 179.6011 0.8427 -178.8856 179.2337 -0.4946 1.4842 178.4014 -176.7342 0.1831 -179.1363 -1.0696 0.5983 178.6649 0.2934 -179.4877 179.9931 0.212 -3.5603 178.2645 178.4103 0.2351 -3.3735 176.2459 179.7649 -0.6157 -177.1981 0.9393 1.137 179.2743 -117.5067 60.5964 64.0056 -117.8912 -179.9947 0.39 -0.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0320518056 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8881,-.7435,.0267;5.3417,1.2844,.266;1.6146,-1.8565,-.8462;4.2125,-1.2346,-.7585;-4.2952,2.1785,.5829;-3.2051,2.6911,-1.3015;-1.2925,.9233,-.141;-2.8463,-2.858,.5458;.9563,.2028,.1074;-.4882,-.1166,.0794;1.9435,-.6677,-.3308;-.9716,-1.39,.3188;1.3757,1.4477,.5797;-2.3523,-1.6309,.3131;3.299,-.3588,-.2928;-2.5986,.7232,-.118;2.7122,1.7921,.6349;-3.1777,-.5149,.0901;3.6683,.8831,.2091;-3.4027,1.9659,-.3637;4.6659,-2.1856,.2031;-.3072,-2.2152,.5322;.6331,2.1572,.9166;3.0092,2.7593,1.0153;-2.2239,-3.6476,.5504;-3.8185,-3.0615,.392;3.8568,-2.8346,.5452;5.1183,-1.6996,1.0704;5.4203,-2.7962,-.2883;-4.7989,2.9875,.3993; 0.000000 10.431611 0.000000 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11.027636 11.752609 0.000000 C13H9Cl2FN2O3 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9524,.8566,-.0221;5.3383,-1.3944,-.2225;1.5872,1.823,.8453;4.1896,1.1594,.839;-4.3226,-2.2009,-.6351;-3.4644,-2.5216,1.422;-1.3645,-.9278,.1199;-2.8121,2.9325,-.5894;.9195,-.245,-.1369;-.5258,.0998,-.1149;1.915,.6157,.322;-.9785,1.3907,-.3534;1.3396,-1.4944,-.6173;-2.3558,1.6777,-.3404;3.275,.2955,.3134;-2.673,-.6767,.1128;2.6798,-1.852,-.649;-3.2167,.5848,-.0983;3.6406,-.9561,-.1883;-3.5269,-1.8888,.3932;4.5966,2.2251,-.0506;-.2841,2.1946,-.5569;.5923,-2.1904,-.9754;2.9814,-2.8186,-1.0317;-2.1528,3.6967,-.5808;-3.7742,3.1716,-.4028;3.7419,2.851,-.3206;5.0592,1.8128,-.9519;5.3263,2.815,.5026;-4.856,-2.983,-.4066; 0.5576067 0.1212649 0.1033745 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= 544 544 544 544 544 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= 532 RedAO= T EigKep= 1.37D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.44D-07 NBFU= 529 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 1 -8.25714099e-01 2.34851177e+00 -1.91952729e+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 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 1 -0.015096069 -0.002796469 -0.000755603 0.014799665 0.004683003 0.001193006 -0.003485347 -0.013144867 -0.005153579 0.005106176 -0.004142300 -0.010254119 -0.009997419 0.002791938 0.011725237 0.000465178 0.010862716 -0.011960857 0.003147261 0.010664995 -0.002518480 -0.003710394 -0.010467244 0.002732150 -0.002668122 0.000382178 -0.000084942 0.006444571 -0.003995446 0.001475804 0.001346472 0.006563529 0.003068024 0.001664213 -0.004244972 0.001371856 -0.001430860 0.003955111 0.002161101 0.004532047 0.004977348 -0.001057741 -0.004882195 0.003189547 0.003414597 -0.004712355 0.001043650 -0.000419566 -0.000013646 0.003949694 0.002121532 0.004175391 -0.000295198 0.000051515 -0.006289564 0.001181383 -0.000630530 0.007200493 -0.008710392 0.000480196 0.005371443 -0.009481361 0.006808983 0.001365644 -0.000225741 -0.000717586 -0.000966154 -0.000027248 0.000145689 0.001030528 0.000886691 0.000212644 0.002456897 -0.002307539 0.000164697 -0.002944786 -0.000481013 -0.000307183 -0.002950123 0.000130189 -0.000786749 0.000307406 0.002694739 0.000426385 0.000904719 -0.000157562 -0.001815096 -0.001171071 0.002520642 -0.001091386 0.015096069 0.005072053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.58382495125 -1856.58382563507 -0.000000683816 -1856.58382561442 0.000000020651 -1856.58382564832 -0.000000033903 -1856.58382564859 -0.000000000272 -1856.58382564862 -0.000000000030 -1856.58382564872 -0.000000000100 -1856.58382564870 0.000000000023 -1856.58382565 8 1.850830492801e+03 -8.117570282072e+03 2.540550406589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774247322 LenY= 3773940960 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) PT77587.600S Thu Sep 8 21:15:13 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 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 H 0.358847 0.358944 -0.207475 -0.179601 -0.179475 -0.364231 0.128524 -0.346476 0.837266 0.131612 -0.688760 -0.237716 -0.257083 -1.314347 -0.772634 -0.621111 -0.681048 1.449763 1.206867 -0.241246 -0.320150 0.167380 0.173990 0.177099 0.310416 0.274236 0.164634 0.165107 0.175872 0.330798 -0.00000 -101.57316 -101.56545 -24.70863 -19.18736 -19.15904 -19.13725 -14.34234 -14.32473 -10.33098 -10.27929 -10.25661 -10.25641 -10.25286 -10.25130 -10.24533 -10.23793 -10.21946 -10.20884 -10.19422 -10.19347 -10.19191 -9.48767 -9.47995 -7.25227 -7.24460 -7.24240 -7.24226 -7.23488 -7.23430 -1.24810 -1.13158 -1.07443 -1.04391 -0.97901 -0.94628 -0.90500 -0.88551 -0.85934 -0.80585 -0.78811 -0.77179 -0.75026 -0.70158 -0.69807 -0.65815 -0.63759 -0.62624 -0.61742 -0.56805 -0.56535 -0.55300 -0.52797 -0.52003 -0.51191 -0.50475 -0.49353 -0.49268 -0.48447 -0.47852 -0.46401 -0.46160 -0.45500 -0.44763 -0.44070 -0.43300 -0.42433 -0.41155 -0.40251 -0.39480 -0.38399 -0.37736 -0.36289 -0.36016 -0.35133 -0.34454 -0.33714 -0.32731 -0.31457 -0.29994 -0.28831 -0.28389 -0.26210 -0.24871 -0.24289 -0.06283 -0.05024 -0.02642 -0.00993 -0.00704 -0.00501 -0.00043 0.00391 0.01323 0.01597 0.02667 0.02871 0.03759 0.04203 0.04556 0.04714 0.05565 0.05665 0.06163 0.06422 0.07336 0.07490 0.07788 0.08531 0.08895 0.09286 0.09583 0.10007 0.10191 0.10331 0.11021 0.11596 0.11763 0.12400 0.12571 0.12771 0.13183 0.14006 0.14273 0.14429 0.14626 0.14850 0.15166 0.15648 0.16385 0.16673 0.17002 0.17422 0.17637 0.17902 0.18473 0.18731 0.19141 0.19388 0.19846 0.20050 0.20406 0.20869 0.21111 0.21505 0.21610 0.21904 0.22029 0.22352 0.22855 0.23118 0.23477 0.23690 0.24364 0.24735 0.25060 0.25469 0.25527 0.25883 0.26253 0.26464 0.26782 0.27024 0.27189 0.28049 0.28235 0.28618 0.29261 0.29591 0.29932 0.30324 0.30519 0.30828 0.31389 0.31575 0.31805 0.32170 0.32880 0.33298 0.33866 0.34224 0.34471 0.34697 0.35318 0.35755 0.36146 0.37121 0.37423 0.38338 0.38375 0.39653 0.39930 0.40410 0.41017 0.41682 0.42927 0.44156 0.44496 0.44792 0.45233 0.45465 0.46581 0.46892 0.47147 0.47807 0.48898 0.49189 0.50537 0.52052 0.52577 0.53989 0.54117 0.54803 0.55001 0.56270 0.56696 0.57781 0.58169 0.59019 0.59857 0.60754 0.60988 0.61715 0.62471 0.63116 0.63554 0.64732 0.64870 0.65890 0.66355 0.66914 0.67675 0.67854 0.69161 0.69418 0.69751 0.70940 0.71688 0.72047 0.73165 0.73807 0.74487 0.74973 0.75564 0.76103 0.78246 0.78764 0.79179 0.80489 0.82120 0.82946 0.83362 0.84804 0.84982 0.85334 0.85911 0.86458 0.86709 0.87038 0.87466 0.88960 0.89391 0.89706 0.91006 0.91022 0.91716 0.92970 0.94117 0.94391 0.94678 0.95165 0.96505 0.97490 0.97547 0.98032 0.98882 0.99769 1.00825 1.01522 1.03398 1.04193 1.05385 1.06295 1.06885 1.08108 1.09478 1.10216 1.10900 1.11877 1.13806 1.15206 1.16159 1.16775 1.17399 1.17913 1.18817 1.19925 1.21780 1.23118 1.24066 1.26477 1.26881 1.27239 1.27644 1.28969 1.30405 1.31757 1.33130 1.33927 1.35845 1.36809 1.38085 1.38888 1.42890 1.43940 1.44490 1.46192 1.47392 1.47785 1.48442 1.50004 1.50599 1.52028 1.52903 1.53617 1.54550 1.55099 1.56935 1.57095 1.57729 1.58477 1.60366 1.60757 1.61692 1.62183 1.62758 1.64691 1.66132 1.66312 1.67453 1.68874 1.70422 1.72122 1.73222 1.74488 1.75288 1.76380 1.76860 1.79449 1.80284 1.81745 1.81999 1.84931 1.85574 1.87487 1.88451 1.89256 1.90412 1.91204 1.92575 1.93630 1.94597 1.94922 1.97335 1.98626 1.98909 2.00475 2.01191 2.03546 2.04231 2.06960 2.08212 2.10933 2.11482 2.13991 2.15568 2.16537 2.18526 2.21085 2.21223 2.22126 2.22733 2.25276 2.26727 2.28070 2.29181 2.31838 2.32014 2.36861 2.38067 2.39594 2.42096 2.43321 2.46809 2.48043 2.51330 2.51876 2.52457 2.53005 2.53896 2.55681 2.57166 2.58275 2.58905 2.59307 2.60990 2.62878 2.63277 2.64432 2.67034 2.67753 2.71719 2.72347 2.73646 2.74748 2.75836 2.76347 2.77902 2.79530 2.80327 2.82546 2.83104 2.83874 2.86332 2.87529 2.88211 2.89944 2.90727 2.92346 2.93713 2.99652 3.00758 3.01492 3.02750 3.04006 3.04981 3.06815 3.08185 3.09069 3.09782 3.12952 3.14987 3.15677 3.17153 3.18336 3.19456 3.21166 3.25584 3.28916 3.29942 3.34486 3.36276 3.37357 3.37569 3.38762 3.39957 3.45531 3.50586 3.58446 3.59299 3.61930 3.67796 3.71798 3.75226 3.78841 3.79815 3.81278 3.81934 3.85621 3.87595 3.92712 3.93785 3.96270 3.97296 3.97818 4.01108 4.05851 4.08224 4.09538 4.11640 4.19617 4.29377 4.46370 4.55184 4.76121 4.82632 4.87470 4.98075 5.02548 5.05935 5.14951 5.15598 5.25453 5.34492 5.39435 5.58517 5.72818 5.83717 6.35317 6.51336 6.76639 9.78698 9.78924 23.47414 23.63587 23.78808 23.86200 23.86832 23.90438 23.91956 23.94895 24.01263 24.02165 24.04149 24.09756 24.15370 25.84767 25.85360 26.17380 26.25577 26.62318 26.70414 35.65125 35.68878 49.85945 49.94994 49.98164 66.81066 215.78035 215.78609 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 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 H 0.388406 0.376724 -0.210604 -0.191461 -0.179434 -0.343357 0.139724 -0.341257 0.796282 0.162874 -0.734632 -0.224965 -0.235030 -1.408342 -0.789443 -0.690917 -0.649143 1.632034 1.222425 -0.359347 -0.311724 0.170354 0.176319 0.181011 0.308679 0.275345 0.167822 0.169286 0.177272 0.325099 -0.00000 -6.57756363e-01 2.32494494e+00 -1.92908656e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6718 5.9094 -4.9032 7.8586 -128.2630 -110.3528 -144.2603 -1.1901 -1.2796 4.8945 -0.6376 17.2726 -16.6350 -1.1901 -1.2796 4.8945 -101.1454 68.1515 3.4910 -38.4645 38.3004 -44.6368 14.6230 9.7316 -37.1236 -27.2334 -9272.6951 -1729.1268 -381.9687 444.8538 -31.7449 25.3141 62.0983 25.8949 30.8252 -1542.7158 -1809.4049 -458.1144 65.5959 69.2303 -25.6321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5838256 5.836E-9 5.464E-6 -0.4784732,12.8656317,-12.3871585,0.998684,1.1329255,3.4783994 C01 [X(C13H9Cl2F1N2O3)] -0.7079289 -2.3049121 1.9353563 0.000000781 -0.000001131 0.000003049 0.000001139 0.000000806 -0.000004263 0.000001122 0.000001646 0.000001415 0.000008332 -0.000016715 0.000002162 0.000004709 -0.000002928 -0.000005658 0.000001104 0.000004049 -0.000015664 -0.000001196 0.000001009 -0.000001193 -0.000004093 -0.000005715 0.000009112 -0.000003915 0.000006492 0.000000070 0.000001315 0.000001924 0.000004700 0.000006860 -0.000008337 -0.000003473 -0.000003894 -0.000004986 0.000001224 -0.000001293 -0.000001774 -0.000005200 0.000009291 0.000008743 -0.000000559 -0.000012371 0.000010916 0.000004756 0.000005967 -0.000000819 -0.000002148 0.000001077 -0.000000816 -0.000003806 -0.000005005 -0.000001294 0.000001962 -0.000000796 0.000000352 -0.000002299 -0.000009349 -0.000009410 0.000019990 -0.000002266 0.000013995 -0.000010103 -0.000000260 0.000000662 0.000001945 -0.000000182 0.000001065 -0.000003255 0.000000004 0.000001778 -0.000004976 0.000001775 0.000000560 0.000004574 0.000000379 -0.000000069 0.000003956 -0.000000140 -0.000000405 0.000003923 0.000001584 0.000000694 0.000001664 0.000000232 -0.000000588 0.000001104 -0.000000912 0.000000298 -0.000003010 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9156,-.7912,-.0193;5.3968,1.3445,.2945;1.6228,-1.837,-.7994;4.2323,-1.2029,-.7651;-4.2586,2.2629,.5822;-3.3715,2.5606,-1.466;-1.3061,.9515,-.128;-2.8062,-2.8875,.5875;.9667,.2446,.1614;-.4821,-.0839,.1236;1.9578,-.6302,-.2797;-.9524,-1.368,.3646;1.3949,1.4923,.6391;-2.3326,-1.6395,.3364;3.3212,-.3254,-.2562;-2.6174,.7154,-.1355;2.7387,1.8349,.6852;-3.178,-.5386,.0767;3.6948,.9253,.2421;-3.4539,1.9352,-.4342;4.6162,-2.2674,.1363;-.2697,-2.1784,.5818;.6513,2.199,.9835;3.0465,2.8004,1.0655;-2.1556,-3.6591,.5919;-3.7686,-3.1169,.3906;3.7511,-2.8818,.3996;5.0723,-1.8545,1.0406;5.3459,-2.8691,-.4041;-4.7802,3.0494,.3422; Gaussian 16 GINC-BELVIS24 APULGAR Optimization halauxifen CONF19 octanol EM64L-G16RevC.01 84 C1[X(C13H9Cl2FN2O3)] 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9156,-.7912,-.0193;5.3968,1.3445,.2945;1.6228,-1.837,-.7994;4.2323,-1.2029,-.7651;-4.2586,2.2629,.5822;-3.3715,2.5606,-1.466;-1.3061,.9515,-.128;-2.8062,-2.8875,.5875;.9667,.2446,.1614;-.4821,-.0839,.1236;1.9578,-.6302,-.2797;-.9524,-1.368,.3646;1.3949,1.4923,.6391;-2.3326,-1.6395,.3364;3.3212,-.3254,-.2562;-2.6174,.7154,-.1355;2.7387,1.8349,.6852;-3.178,-.5386,.0767;3.6948,.9253,.2421;-3.4539,1.9352,-.4342;4.6162,-2.2674,.1363;-.2697,-2.1784,.5818;.6513,2.199,.9835;3.0465,2.8004,1.0655;-2.1556,-3.6591,.5919;-3.7686,-3.1169,.3906;3.7511,-2.8818,.3996;5.0723,-1.8545,1.0406;5.3459,-2.8691,-.4041;-4.7802,3.0494,.3422; Optimization halauxifen CONF19 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 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/halauxifen/octanol/CONF19/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 4 5 5 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 17 17 21 21 21 18 19 11 15 21 20 30 20 10 16 14 25 26 10 11 13 12 15 14 22 17 23 18 19 18 20 19 24 27 28 29 1.7585 1.7537 1.356 1.3634 1.4467 1.3371 0.9739 1.2094 1.3471 1.3324 1.3582 1.0094 1.0087 1.4861 1.3937 1.4029 1.3886 1.3972 1.4069 1.0816 1.3875 1.0821 1.4121 1.3971 1.3898 1.509 1.3921 1.0824 1.0932 1.0937 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 20 10 14 14 25 10 10 11 7 7 9 3 3 9 10 10 14 9 9 17 8 8 12 4 4 11 7 7 18 13 13 19 1 1 14 2 2 15 5 5 6 4 4 4 27 27 28 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 30 16 25 26 26 11 13 13 9 12 12 9 15 15 14 22 22 17 23 23 12 18 18 11 19 19 18 20 20 19 24 24 14 16 16 15 17 17 6 16 16 27 28 29 28 29 29 114.7311 109.4481 117.8289 118.5856 120.3669 116.2276 123.1274 120.191 116.6752 115.5413 122.4164 122.0244 120.2823 116.2122 123.4815 120.4791 120.9227 118.5977 121.7708 118.6443 119.5843 121.0403 122.7936 116.1363 120.3525 122.043 117.5296 123.7807 113.7921 122.4086 119.5548 120.4829 119.9619 119.3099 121.3218 119.3425 118.9593 120.0566 120.983 124.251 112.4139 123.3058 110.7057 110.3675 105.9685 110.0603 109.8238 109.8379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 15 15 15 30 30 16 16 10 10 25 25 26 26 11 11 13 13 10 10 13 13 10 10 11 11 7 7 9 9 3 3 9 9 10 10 22 22 9 9 23 23 8 8 12 12 4 4 11 11 7 7 20 20 7 7 18 18 13 13 24 24 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 15 15 21 21 21 20 20 10 10 16 16 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 11 19 27 28 29 6 16 9 12 18 20 12 18 12 18 7 12 7 12 3 15 3 15 17 23 17 23 14 22 14 22 4 19 4 19 8 18 8 18 19 24 19 24 1 16 1 16 2 17 2 17 1 14 1 14 5 6 5 6 2 15 2 15 -82.4817 100.7435 61.5417 -60.5635 -179.429 2.2472 -179.6707 -178.1801 0.308 -1.2112 -179.675 -13.4738 168.591 -167.9727 14.0921 -145.5174 35.988 33.5336 -144.961 1.3896 179.5386 -177.6924 0.4566 -179.8071 0.4905 -0.6964 179.6011 0.8427 -178.8856 179.2337 -0.4946 1.4842 178.4014 -176.7342 0.1831 -179.1363 -1.0696 0.5983 178.6649 0.2934 -179.4877 179.9931 0.212 -3.5603 178.2645 178.4103 0.2351 -3.3735 176.2459 179.7649 -0.6157 -177.1981 0.9393 1.137 179.2743 -117.5067 60.5964 64.0056 -117.8912 -179.9947 0.39 -0.2125 -179.8278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00252 0.00318 0.00381 0.00618 0.00987 0.01408 0.01474 0.01611 0.01739 0.01770 0.01903 0.01958 0.02098 0.02269 0.02299 0.02450 0.02535 0.02783 0.02798 0.02815 0.02837 0.03080 0.03284 0.06771 0.08422 0.08499 0.11390 0.11529 0.12119 0.12417 0.12536 0.14045 0.15452 0.15713 0.15771 0.17219 0.17543 0.17861 0.17935 0.18398 0.18767 0.19228 0.19742 0.19787 0.20313 0.21150 0.21610 0.22113 0.23299 0.23734 0.24675 0.25547 0.25837 0.29184 0.31826 0.32231 0.32425 0.33207 0.34022 0.34690 0.35258 0.35823 0.36105 0.36347 0.36775 0.38503 0.40106 0.40537 0.41074 0.43472 0.45211 0.45704 0.46574 0.47025 0.47348 0.47650 0.48918 0.49627 0.50307 0.51269 0.52218 0.54122 0.84090 Angle between quadratic step and forces= 77.12 degrees. 1 2 0.00038648 0.00000017 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 3.32310 3.31394 2.56240 2.57652 2.73390 2.52678 1.84034 2.28543 2.54557 2.51780 2.56667 1.90745 1.90623 2.80823 2.63368 2.65113 2.62408 2.64040 2.65871 2.04401 2.62206 2.04494 2.66855 2.64022 2.62640 2.85153 2.63061 2.04550 2.06594 2.06681 2.05842 2.00244 1.91023 2.05650 2.06971 2.10080 2.02855 2.14898 2.09773 2.03637 2.01658 2.13657 2.12973 2.09932 2.02829 2.15516 2.10276 2.11050 2.06992 2.12530 2.07073 2.08714 2.11255 2.14315 2.02696 2.10055 2.13005 2.05128 2.16038 1.98605 2.13643 2.08662 2.10282 2.09373 2.08235 2.11746 2.08292 2.07623 2.09538 2.11155 2.16859 1.96199 2.15209 1.93218 1.92628 1.84950 1.92091 1.91679 1.91703 -1.43958 1.75831 1.07411 -1.05703 -3.13163 0.03922 -3.13585 -3.10983 0.00538 -0.02114 -3.13592 -0.23516 2.94247 -2.93168 0.24595 -2.53976 0.62811 0.58527 -2.53005 0.02425 3.13354 -3.10132 0.00797 -3.13823 0.00856 -0.01216 3.13463 0.01471 -3.12214 3.12822 -0.00863 0.02590 3.11369 -3.08459 0.00320 -3.12652 -0.01867 0.01044 3.11829 0.00512 -3.13265 3.14147 0.00370 -0.06214 3.11130 3.11385 0.00410 -0.05888 3.07607 3.13749 -0.01075 -3.09269 0.01639 0.01984 3.12893 -2.05088 1.05761 1.11711 -2.05759 -3.14150 0.00681 -0.00371 -3.13859 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00004 0.00003 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00004 -0.00001 -0.00002 -0.00087 -0.00090 -0.00028 -0.00027 -0.00028 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00029 -0.00023 0.00034 0.00039 0.00005 0.00002 0.00010 0.00008 0.00005 0.00006 -0.00000 0.00001 -0.00009 -0.00006 -0.00003 -0.00001 -0.00005 -0.00003 -0.00003 -0.00000 0.00000 0.00003 -0.00000 0.00002 0.00011 0.00005 0.00008 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 0.00013 0.00015 0.00014 0.00016 -0.00000 0.00000 0.00001 0.00002 3.32309 3.31394 2.56238 2.57657 2.73385 2.52675 1.84034 2.28546 2.54557 2.51780 2.56671 1.90746 1.90624 2.80822 2.63370 2.65112 2.62409 2.64038 2.65869 2.04401 2.62206 2.04494 2.66854 2.64022 2.62640 2.85153 2.63060 2.04550 2.06596 2.06682 2.05842 2.00239 1.91023 2.05649 2.06962 2.10072 2.02848 2.14897 2.09773 2.03637 2.01658 2.13657 2.12972 2.09933 2.02831 2.15514 2.10275 2.11050 2.06993 2.12531 2.07073 2.08713 2.11255 2.14314 2.02697 2.10047 2.13010 2.05131 2.16039 1.98607 2.13640 2.08662 2.10282 2.09374 2.08236 2.11746 2.08291 2.07623 2.09540 2.11154 2.16859 1.96201 2.15207 1.93218 1.92632 1.84952 1.92088 1.91677 1.91702 -1.44044 1.75741 1.07382 -1.05730 -3.13191 0.03923 -3.13582 -3.10984 0.00538 -0.02111 -3.13588 -0.23545 2.94224 -2.93134 0.24635 -2.53971 0.62813 0.58538 -2.52996 0.02431 3.13360 -3.10132 0.00798 -3.13831 0.00850 -0.01219 3.13462 0.01466 -3.12217 3.12819 -0.00864 0.02591 3.11373 -3.08460 0.00322 -3.12641 -0.01862 0.01053 3.11832 0.00515 -3.13264 3.14147 0.00369 -0.06220 3.11123 3.11384 0.00409 -0.05888 3.07607 3.13747 -0.01078 -3.09273 0.01636 0.01979 3.12889 -2.05075 1.05776 1.11725 -2.05743 -3.14150 0.00681 -0.00370 -3.13857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.002175 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.040655e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 532 A 532 862 553 84 84 1869.6339365207 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 -0.0320158676 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.535894 0.000000 6.667307 5.055868 0.000000 9.187431 2.994699 2.685615 0.000000 3.181356 9.703202 7.301282 9.269361 0.000000 3.963838 9.025586 6.687795 8.513070 2.251843 0.000000 4.009623 6.727728 4.099453 5.976731 3.307705 2.940249 0.000000 3.035110 9.235010 4.758512 7.362595 5.351227 5.849630 4.183330 0.000000 5.975498 4.566560 2.384719 3.690224 5.617254 5.179936 2.397729 4.922052 0.000000 4.491814 6.052373 2.890658 4.926167 4.469855 4.227194 1.347057 3.671045 1.486051 0.000000 6.880237 4.006978 1.355964 2.395112 6.910626 6.323819 3.630228 5.342610 1.393685 2.532669 0.000000 4.023265 6.904763 2.864748 5.308922 4.915441 4.963609 2.397548 2.407261 2.514968 1.388602 3.070696 0.000000 6.743159 4.019399 3.633910 4.157656 5.706048 5.318979 2.859471 6.069144 1.402920 2.504670 2.380351 3.710366 0.000000 2.741848 8.285556 4.120015 6.670963 4.358727 4.687099 2.825402 1.358221 3.803438 2.426839 4.450427 1.406928 4.877953 0.000000 8.253363 2.720290 2.337651 1.363437 8.053273 7.388157 4.802015 6.694910 2.458289 3.829858 1.397242 4.442600 2.795723 5.834735 0.000000 2.750456 8.050335 4.993458 7.140988 2.367171 2.396621 1.332365 3.679527 3.627008 2.294662 4.771172 2.713448 4.159595 2.418522 6.030312 0.000000 8.122846 2.731029 4.114837 3.682656 7.011096 6.518331 4.219273 7.283986 2.437884 3.790880 2.759978 4.897546 1.387532 6.157236 2.427399 5.533035 0.000000 1.758506 8.781806 5.049867 7.487432 3.044885 3.467330 2.401260 2.432388 4.218846 2.734334 5.148979 2.392477 5.035063 1.412134 6.511202 1.389833 6.403935 0.000000 8.783697 1.753659 3.606662 2.415017 8.072232 7.451472 5.014684 7.544519 2.812907 4.298729 2.389330 5.183736 2.401780 6.551108 1.397146 6.326953 1.392060 7.028879 0.000000 3.121198 8.900290 6.335318 8.308707 1.337115 1.209398 2.382082 4.972074 4.770149 3.635901 5.991037 4.219825 4.985920 3.824868 7.144537 1.508965 6.293771 2.540989 7.251314 0.000000 9.646652 3.698701 3.165587 1.446720 9.974141 9.469946 6.745756 7.461927 4.430563 5.546183 3.149615 5.645395 4.976385 6.979995 2.366939 7.829125 4.544762 7.983814 3.324641 9.116677 0.000000 4.885654 6.678559 2.367690 4.799341 5.969593 6.022694 3.372617 2.633754 2.752573 2.154493 2.846229 1.081644 4.030910 2.146215 4.126847 3.794734 5.016755 3.376702 5.046357 5.300292 4.906987 0.000000 6.398181 4.870792 4.517927 5.239611 4.926636 4.723735 2.573530 6.163041 2.143530 2.689908 3.362601 3.959604 1.082137 4.904744 3.877854 3.759989 2.139826 4.793689 3.381561 4.351108 6.032123 4.491216 0.000000 8.801748 2.870212 5.197157 4.558912 7.340704 6.903361 4.877301 8.175245 3.416869 4.653760 3.842407 5.818807 2.149578 7.012803 3.404870 6.153793 1.082432 7.132324 2.148153 6.727019 5.386111 6.001651 2.470900 0.000000 4.026941 9.064411 4.419516 6.977044 6.284364 6.663250 4.743225 1.009379 5.017309 3.975158 5.182093 2.597757 6.256621 2.043414 6.467498 4.458562 7.358460 3.323970 7.440842 5.833971 6.928296 2.397727 6.507627 8.307311 0.000000 2.625351 10.194012 5.667569 8.307384 5.405472 5.986558 4.783806 1.008735 5.811648 4.480079 6.278906 3.315100 6.925899 2.060963 7.646974 4.035886 8.182405 2.663686 8.489015 5.128645 8.431528 3.627581 6.938681 9.050699 1.713579 0.000000 8.925082 4.536648 2.656794 2.099195 9.521324 9.155936 6.367746 6.560012 4.193361 5.081730 2.957458 4.941230 4.974059 6.209579 2.673957 7.333704 4.832542 7.321666 3.810729 8.706929 1.093250 4.085936 5.980280 5.764323 5.960698 7.523349 0.000000 10.100062 3.300904 3.909540 2.095377 10.209208 9.852599 7.065677 7.958836 4.694203 5.901435 3.597453 6.082000 4.988512 7.441427 2.661992 8.192587 4.379925 8.409957 3.203491 9.446325 1.093710 5.371437 5.998273 5.076726 7.463223 8.954152 1.792112 0.000000 10.476782 4.271447 3.883614 2.036314 10.934124 10.324794 7.676096 8.212206 5.402998 6.480796 4.062831 6.520173 5.976592 7.811496 3.254455 8.736914 5.487361 8.849765 4.188164 10.025878 1.089269 5.743163 7.046250 6.292085 7.608407 9.152382 1.785889 1.786421 0.000000 3.860004 10.318961 8.135096 10.026643 0.973863 2.343752 4.085546 6.261304 6.397386 5.323516 7.702497 5.845236 6.375381 5.289348 8.796650 3.217780 7.624115 3.938463 8.737754 1.898264 10.798325 6.908879 5.534980 7.863995 7.208080 6.248980 10.390681 11.027636 11.752609 0.000000 C13H9Cl2FN2O3 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9524,.8566,-.0221;5.3383,-1.3944,-.2225;1.5872,1.823,.8453;4.1896,1.1594,.839;-4.3226,-2.2009,-.6351;-3.4644,-2.5216,1.422;-1.3645,-.9278,.1199;-2.8121,2.9325,-.5894;.9195,-.245,-.1369;-.5258,.0998,-.1149;1.915,.6157,.322;-.9785,1.3907,-.3534;1.3396,-1.4944,-.6173;-2.3558,1.6777,-.3404;3.275,.2955,.3134;-2.673,-.6767,.1128;2.6798,-1.852,-.649;-3.2167,.5848,-.0983;3.6406,-.9561,-.1883;-3.5269,-1.8888,.3932;4.5966,2.2251,-.0506;-.2841,2.1946,-.5569;.5923,-2.1904,-.9754;2.9814,-2.8186,-1.0317;-2.1528,3.6967,-.5808;-3.7742,3.1716,-.4028;3.7419,2.851,-.3206;5.0592,1.8128,-.9519;5.3263,2.815,.5026;-4.856,-2.983,-.4066; 0.5576067 0.1212649 0.1033745 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= 532 RedAO= T EigKep= 1.37D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.44D-07 NBFU= 529 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58382564866 -1856.58382565 1 1.850830493395e+03 -8.117570285158e+03 2.540550409081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774247322 LenY= 3773940960 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= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 4.02D-14 1.08D-09 XBig12= 3.51D+02 8.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.02D-14 1.08D-09 XBig12= 6.71D+01 1.25D+00. 90 vectors produced by pass 2 Test12= 4.02D-14 1.08D-09 XBig12= 6.25D-01 7.26D-02. 90 vectors produced by pass 3 Test12= 4.02D-14 1.08D-09 XBig12= 2.83D-03 4.80D-03. 90 vectors produced by pass 4 Test12= 4.02D-14 1.08D-09 XBig12= 9.90D-06 2.65D-04. 87 vectors produced by pass 5 Test12= 4.02D-14 1.08D-09 XBig12= 2.22D-08 1.16D-05. 56 vectors produced by pass 6 Test12= 4.02D-14 1.08D-09 XBig12= 3.67D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 4.02D-14 1.08D-09 XBig12= 6.26D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 596 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.022 -21.968 299.776 4.899 0.403 170.535 418.784 -27.515 350.177 9.262 1.520 207.867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52304.300S Thu Sep 8 22:09:47 2022 -101.57316 -101.56545 -24.70863 -19.18736 -19.15904 -19.13725 -14.34234 -14.32473 -10.33098 -10.27929 -10.25661 -10.25641 -10.25286 -10.25130 -10.24533 -10.23793 -10.21946 -10.20884 -10.19423 -10.19347 -10.19191 -9.48767 -9.47995 -7.25227 -7.24460 -7.24240 -7.24226 -7.23488 -7.23430 -1.24810 -1.13158 -1.07443 -1.04391 -0.97901 -0.94628 -0.90500 -0.88551 -0.85934 -0.80585 -0.78811 -0.77179 -0.75026 -0.70158 -0.69807 -0.65815 -0.63759 -0.62624 -0.61742 -0.56805 -0.56535 -0.55300 -0.52797 -0.52003 -0.51191 -0.50475 -0.49353 -0.49268 -0.48447 -0.47852 -0.46401 -0.46160 -0.45500 -0.44763 -0.44070 -0.43300 -0.42433 -0.41155 -0.40251 -0.39480 -0.38399 -0.37736 -0.36289 -0.36016 -0.35133 -0.34454 -0.33714 -0.32731 -0.31457 -0.29994 -0.28831 -0.28389 -0.26210 -0.24871 -0.24289 -0.06283 -0.05024 -0.02642 -0.00993 -0.00704 -0.00501 -0.00043 0.00391 0.01323 0.01597 0.02667 0.02871 0.03759 0.04203 0.04556 0.04714 0.05565 0.05665 0.06163 0.06422 0.07336 0.07490 0.07788 0.08531 0.08895 0.09286 0.09583 0.10007 0.10191 0.10331 0.11021 0.11596 0.11763 0.12400 0.12571 0.12771 0.13183 0.14006 0.14273 0.14429 0.14626 0.14850 0.15166 0.15648 0.16385 0.16673 0.17002 0.17422 0.17637 0.17902 0.18473 0.18731 0.19141 0.19388 0.19846 0.20050 0.20406 0.20869 0.21111 0.21505 0.21610 0.21904 0.22029 0.22352 0.22855 0.23118 0.23477 0.23690 0.24364 0.24735 0.25060 0.25469 0.25527 0.25883 0.26253 0.26464 0.26782 0.27024 0.27189 0.28049 0.28235 0.28618 0.29261 0.29591 0.29932 0.30324 0.30519 0.30828 0.31389 0.31575 0.31805 0.32170 0.32880 0.33298 0.33866 0.34224 0.34471 0.34697 0.35318 0.35755 0.36146 0.37121 0.37423 0.38338 0.38375 0.39653 0.39930 0.40410 0.41017 0.41682 0.42927 0.44156 0.44496 0.44792 0.45233 0.45465 0.46581 0.46892 0.47147 0.47807 0.48898 0.49189 0.50537 0.52052 0.52577 0.53989 0.54117 0.54803 0.55001 0.56270 0.56696 0.57781 0.58169 0.59019 0.59857 0.60754 0.60988 0.61715 0.62471 0.63116 0.63554 0.64732 0.64870 0.65890 0.66355 0.66914 0.67675 0.67854 0.69161 0.69418 0.69751 0.70940 0.71688 0.72047 0.73165 0.73807 0.74487 0.74973 0.75564 0.76103 0.78246 0.78764 0.79179 0.80489 0.82120 0.82946 0.83362 0.84804 0.84982 0.85334 0.85911 0.86458 0.86709 0.87038 0.87466 0.88960 0.89391 0.89706 0.91006 0.91022 0.91716 0.92970 0.94117 0.94391 0.94678 0.95165 0.96505 0.97490 0.97547 0.98032 0.98882 0.99769 1.00825 1.01522 1.03398 1.04193 1.05385 1.06295 1.06885 1.08108 1.09478 1.10216 1.10900 1.11877 1.13806 1.15206 1.16159 1.16775 1.17399 1.17913 1.18817 1.19925 1.21780 1.23118 1.24066 1.26477 1.26881 1.27239 1.27644 1.28969 1.30405 1.31757 1.33130 1.33927 1.35845 1.36809 1.38085 1.38888 1.42890 1.43940 1.44490 1.46192 1.47392 1.47785 1.48442 1.50004 1.50599 1.52028 1.52903 1.53617 1.54550 1.55099 1.56935 1.57095 1.57729 1.58477 1.60366 1.60757 1.61692 1.62183 1.62758 1.64691 1.66132 1.66312 1.67453 1.68874 1.70422 1.72122 1.73222 1.74488 1.75288 1.76380 1.76860 1.79449 1.80284 1.81745 1.81999 1.84931 1.85574 1.87487 1.88451 1.89256 1.90412 1.91204 1.92575 1.93630 1.94597 1.94922 1.97335 1.98626 1.98909 2.00475 2.01191 2.03546 2.04231 2.06960 2.08212 2.10933 2.11482 2.13991 2.15568 2.16537 2.18526 2.21085 2.21223 2.22126 2.22733 2.25276 2.26727 2.28070 2.29181 2.31838 2.32014 2.36861 2.38067 2.39594 2.42096 2.43321 2.46809 2.48043 2.51330 2.51876 2.52457 2.53005 2.53896 2.55681 2.57166 2.58275 2.58905 2.59307 2.60990 2.62878 2.63277 2.64432 2.67034 2.67753 2.71719 2.72347 2.73646 2.74748 2.75836 2.76347 2.77902 2.79530 2.80327 2.82546 2.83104 2.83874 2.86332 2.87529 2.88211 2.89944 2.90727 2.92346 2.93713 2.99652 3.00758 3.01492 3.02750 3.04006 3.04981 3.06815 3.08185 3.09069 3.09782 3.12952 3.14987 3.15677 3.17153 3.18336 3.19456 3.21166 3.25584 3.28916 3.29942 3.34486 3.36276 3.37357 3.37569 3.38762 3.39957 3.45531 3.50586 3.58446 3.59299 3.61930 3.67796 3.71798 3.75226 3.78841 3.79815 3.81278 3.81934 3.85621 3.87595 3.92712 3.93785 3.96270 3.97296 3.97818 4.01108 4.05851 4.08224 4.09538 4.11640 4.19617 4.29377 4.46370 4.55184 4.76121 4.82632 4.87470 4.98075 5.02548 5.05935 5.14951 5.15598 5.25453 5.34492 5.39435 5.58517 5.72818 5.83717 6.35317 6.51336 6.76639 9.78698 9.78924 23.47414 23.63587 23.78808 23.86200 23.86832 23.90438 23.91956 23.94895 24.01263 24.02165 24.04149 24.09756 24.15370 25.84767 25.85360 26.17380 26.25577 26.62318 26.70414 35.65125 35.68878 49.85945 49.94994 49.98164 66.81066 215.78035 215.78609 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 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 H 0.388406 0.376724 -0.210604 -0.191461 -0.179434 -0.343356 0.139724 -0.341257 0.796282 0.162874 -0.734632 -0.224965 -0.235030 -1.408342 -0.789443 -0.690917 -0.649143 1.632034 1.222425 -0.359347 -0.311724 0.170354 0.176319 0.181011 0.308679 0.275345 0.167822 0.169286 0.177272 0.325099 -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 Cl Cl F O O O N N C C C C C C C C C C C C C 0.388406 0.376724 -0.210604 -0.191461 0.145665 -0.343356 0.139724 0.242767 0.796282 0.162874 -0.734632 -0.054611 -0.058711 -1.408342 -0.789443 -0.690917 -0.468132 1.632034 1.222425 -0.359347 0.202656 0.00000 -6.57756165e-01 2.32494406e+00 -1.92908616e+00 3.97021740e+02 -2.19682697e+01 2.99775720e+02 4.89864685e+00 4.03029905e-01 1.70535385e+02 -6.4571 -4.8838 -0.0014 -0.0010 0.0003 9.3353 25.6066 31.1768 41.3456 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 24.5293 30.8191 41.0978 48.1104 61.2036 87.2465 104.9865 128.8385 143.5220 159.1677 185.1746 202.7708 212.9210 227.9604 249.6334 268.4687 278.6347 306.2416 329.2986 345.3444 355.0709 377.1121 391.2465 425.2725 449.4688 458.4707 510.9704 540.1373 571.8439 580.5692 591.5029 595.4824 628.7570 648.5035 671.2890 684.2475 709.6686 773.6963 781.3471 806.2262 821.3174 833.6839 885.6835 892.5495 940.2041 975.8374 994.4092 1032.3342 1053.0690 1094.5400 1148.0599 1159.4121 1165.8228 1178.5380 1207.3747 1225.1618 1251.9272 1285.9009 1309.2583 1315.7344 1331.5292 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5838256 6.041E-9 5.462E-6 0.2038691 0.2236512 -1856.3601744 -1856.3592302 -1856.4305691 -0.4784735,12.8656316,-12.3871581,0.9986808,1.1329277,3.4783983 C01 [X(C13H9Cl2F1N2O3)] -0.7079287 -2.3049113 1.9353559 -1.1139287 -0.1649476 -0.0445389 -0.1840249 -0.134682 0.0170469 -0.0912005 0.0147843 -0.0624499 -1.1392789 -0.2640537 -0.0192175 -0.2625029 -0.1507402 -0.000403 -0.0445716 -0.0091335 -0.0671468 -0.4269369 -0.2794536 -0.1254631 -0.2038672 -1.2546541 -0.4922048 -0.0608151 -0.4939811 -0.37149 -1.0903878 0.6760402 0.0591391 0.8332527 -1.4470351 -0.0381966 0.1175423 -0.0538358 -0.5940103 -1.030819 0.3277077 0.6196269 0.4685887 -0.7953126 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0.000004759 0.000006005 -0.000000810 -0.000002153 0.000001061 -0.000000809 -0.000003802 -0.000005058 -0.000001288 0.000001967 -0.000000745 0.000000351 -0.000002302 -0.000009317 -0.000009409 0.000019944 -0.000002267 0.000013994 -0.000010100 -0.000000258 0.000000656 0.000001947 -0.000000177 0.000001063 -0.000003256 0.000000008 0.000001788 -0.000004972 0.000001781 0.000000553 0.000004573 0.000000369 -0.000000071 0.000003953 -0.000000143 -0.000000407 0.000003924 0.000001586 0.000000696 0.000001667 0.000000235 -0.000000590 0.000001102 -0.000000919 0.000000308 -0.000003010 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9156,-.7912,-.0193;5.3968,1.3445,.2945;1.6228,-1.837,-.7994;4.2323,-1.2029,-.7651;-4.2586,2.2629,.5822;-3.3715,2.5606,-1.466;-1.3061,.9515,-.128;-2.8062,-2.8875,.5875;.9667,.2446,.1614;-.4821,-.0839,.1236;1.9578,-.6302,-.2797;-.9524,-1.368,.3646;1.3949,1.4923,.6391;-2.3326,-1.6395,.3364;3.3212,-.3254,-.2562;-2.6174,.7154,-.1355;2.7387,1.8349,.6852;-3.178,-.5386,.0767;3.6948,.9253,.2421;-3.4539,1.9352,-.4342;4.6162,-2.2674,.1363;-.2697,-2.1784,.5818;.6513,2.199,.9835;3.0465,2.8004,1.0655;-2.1556,-3.6591,.5919;-3.7686,-3.1169,.3906;3.7511,-2.8818,.3996;5.0723,-1.8545,1.0406;5.3459,-2.8691,-.4041;-4.7802,3.0494,.3422; Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H9Cl2FN2O3)] 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9156,-.7912,-.0193;5.3968,1.3445,.2945;1.6228,-1.837,-.7994;4.2323,-1.2029,-.7651;-4.2586,2.2629,.5822;-3.3715,2.5606,-1.466;-1.3061,.9515,-.128;-2.8062,-2.8875,.5875;.9667,.2446,.1614;-.4821,-.0839,.1236;1.9578,-.6302,-.2797;-.9524,-1.368,.3646;1.3949,1.4923,.6391;-2.3326,-1.6395,.3364;3.3212,-.3254,-.2562;-2.6174,.7154,-.1355;2.7387,1.8349,.6852;-3.178,-.5386,.0767;3.6948,.9253,.2421;-3.4539,1.9352,-.4342;4.6162,-2.2674,.1363;-.2697,-2.1784,.5818;.6513,2.199,.9835;3.0465,2.8004,1.0655;-2.1556,-3.6591,.5919;-3.7686,-3.1169,.3906;3.7511,-2.8818,.3996;5.0723,-1.8545,1.0406;5.3459,-2.8691,-.4041;-4.7802,3.0494,.3422; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ha #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 halauxifen CONF19 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 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 532 A 532 862 553 84 84 1869.6339365207 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 -0.0320158676 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535894 0.000000 6.667307 5.055868 0.000000 9.187431 2.994699 2.685615 0.000000 3.181356 9.703202 7.301282 9.269361 0.000000 3.963838 9.025586 6.687795 8.513070 2.251843 0.000000 4.009623 6.727728 4.099453 5.976731 3.307705 2.940249 0.000000 3.035110 9.235010 4.758512 7.362595 5.351227 5.849630 4.183330 0.000000 5.975498 4.566560 2.384719 3.690224 5.617254 5.179936 2.397729 4.922052 0.000000 4.491814 6.052373 2.890658 4.926167 4.469855 4.227194 1.347057 3.671045 1.486051 0.000000 6.880237 4.006978 1.355964 2.395112 6.910626 6.323819 3.630228 5.342610 1.393685 2.532669 0.000000 4.023265 6.904763 2.864748 5.308922 4.915441 4.963609 2.397548 2.407261 2.514968 1.388602 3.070696 0.000000 6.743159 4.019399 3.633910 4.157656 5.706048 5.318979 2.859471 6.069144 1.402920 2.504670 2.380351 3.710366 0.000000 2.741848 8.285556 4.120015 6.670963 4.358727 4.687099 2.825402 1.358221 3.803438 2.426839 4.450427 1.406928 4.877953 0.000000 8.253363 2.720290 2.337651 1.363437 8.053273 7.388157 4.802015 6.694910 2.458289 3.829858 1.397242 4.442600 2.795723 5.834735 0.000000 2.750456 8.050335 4.993458 7.140988 2.367171 2.396621 1.332365 3.679527 3.627008 2.294662 4.771172 2.713448 4.159595 2.418522 6.030312 0.000000 8.122846 2.731029 4.114837 3.682656 7.011096 6.518331 4.219273 7.283986 2.437884 3.790880 2.759978 4.897546 1.387532 6.157236 2.427399 5.533035 0.000000 1.758506 8.781806 5.049867 7.487432 3.044885 3.467330 2.401260 2.432388 4.218846 2.734334 5.148979 2.392477 5.035063 1.412134 6.511202 1.389833 6.403935 0.000000 8.783697 1.753659 3.606662 2.415017 8.072232 7.451472 5.014684 7.544519 2.812907 4.298729 2.389330 5.183736 2.401780 6.551108 1.397146 6.326953 1.392060 7.028879 0.000000 3.121198 8.900290 6.335318 8.308707 1.337115 1.209398 2.382082 4.972074 4.770149 3.635901 5.991037 4.219825 4.985920 3.824868 7.144537 1.508965 6.293771 2.540989 7.251314 0.000000 9.646652 3.698701 3.165587 1.446720 9.974141 9.469946 6.745756 7.461927 4.430563 5.546183 3.149615 5.645395 4.976385 6.979995 2.366939 7.829125 4.544762 7.983814 3.324641 9.116677 0.000000 4.885654 6.678559 2.367690 4.799341 5.969593 6.022694 3.372617 2.633754 2.752573 2.154493 2.846229 1.081644 4.030910 2.146215 4.126847 3.794734 5.016755 3.376702 5.046357 5.300292 4.906987 0.000000 6.398181 4.870792 4.517927 5.239611 4.926636 4.723735 2.573530 6.163041 2.143530 2.689908 3.362601 3.959604 1.082137 4.904744 3.877854 3.759989 2.139826 4.793689 3.381561 4.351108 6.032123 4.491216 0.000000 8.801748 2.870212 5.197157 4.558912 7.340704 6.903361 4.877301 8.175245 3.416869 4.653760 3.842407 5.818807 2.149578 7.012803 3.404870 6.153793 1.082432 7.132324 2.148153 6.727019 5.386111 6.001651 2.470900 0.000000 4.026941 9.064411 4.419516 6.977044 6.284364 6.663250 4.743225 1.009379 5.017309 3.975158 5.182093 2.597757 6.256621 2.043414 6.467498 4.458562 7.358460 3.323970 7.440842 5.833971 6.928296 2.397727 6.507627 8.307311 0.000000 2.625351 10.194012 5.667569 8.307384 5.405472 5.986558 4.783806 1.008735 5.811648 4.480079 6.278906 3.315100 6.925899 2.060963 7.646974 4.035886 8.182405 2.663686 8.489015 5.128645 8.431528 3.627581 6.938681 9.050699 1.713579 0.000000 8.925082 4.536648 2.656794 2.099195 9.521324 9.155936 6.367746 6.560012 4.193361 5.081730 2.957458 4.941230 4.974059 6.209579 2.673957 7.333704 4.832542 7.321666 3.810729 8.706929 1.093250 4.085936 5.980280 5.764323 5.960698 7.523349 0.000000 10.100062 3.300904 3.909540 2.095377 10.209208 9.852599 7.065677 7.958836 4.694203 5.901435 3.597453 6.082000 4.988512 7.441427 2.661992 8.192587 4.379925 8.409957 3.203491 9.446325 1.093710 5.371437 5.998273 5.076726 7.463223 8.954152 1.792112 0.000000 10.476782 4.271447 3.883614 2.036314 10.934124 10.324794 7.676096 8.212206 5.402998 6.480796 4.062831 6.520173 5.976592 7.811496 3.254455 8.736914 5.487361 8.849765 4.188164 10.025878 1.089269 5.743163 7.046250 6.292085 7.608407 9.152382 1.785889 1.786421 0.000000 3.860004 10.318961 8.135096 10.026643 0.973863 2.343752 4.085546 6.261304 6.397386 5.323516 7.702497 5.845236 6.375381 5.289348 8.796650 3.217780 7.624115 3.938463 8.737754 1.898264 10.798325 6.908879 5.534980 7.863995 7.208080 6.248980 10.390681 11.027636 11.752609 0.000000 C13H9Cl2FN2O3 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9524,.8566,-.0221;5.3383,-1.3944,-.2225;1.5872,1.823,.8453;4.1896,1.1594,.839;-4.3226,-2.2009,-.6351;-3.4644,-2.5216,1.422;-1.3645,-.9278,.1199;-2.8121,2.9325,-.5894;.9195,-.245,-.1369;-.5258,.0998,-.1149;1.915,.6157,.322;-.9785,1.3907,-.3534;1.3396,-1.4944,-.6173;-2.3558,1.6777,-.3404;3.275,.2955,.3134;-2.673,-.6767,.1128;2.6798,-1.852,-.649;-3.2167,.5848,-.0983;3.6406,-.9561,-.1883;-3.5269,-1.8888,.3932;4.5966,2.2251,-.0506;-.2841,2.1946,-.5569;.5923,-2.1904,-.9754;2.9814,-2.8186,-1.0317;-2.1528,3.6967,-.5808;-3.7742,3.1716,-.4028;3.7419,2.851,-.3206;5.0592,1.8128,-.9519;5.3263,2.815,.5026;-4.856,-2.983,-.4066; 0.5576067 0.1212649 0.1033745 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= 532 RedAO= T EigKep= 1.37D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.44D-07 NBFU= 529 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58382564873 -1856.58382565 1 1.850830492821e+03 -8.117570285592e+03 2.540550410089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774247322 LenY= 3773940960 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. PT564.900S Thu Sep 8 22:10:26 2022 -101.57316 -101.56545 -24.70863 -19.18736 -19.15904 -19.13725 -14.34234 -14.32473 -10.33098 -10.27929 -10.25661 -10.25641 -10.25286 -10.25130 -10.24533 -10.23793 -10.21946 -10.20884 -10.19422 -10.19347 -10.19191 -9.48767 -9.47995 -7.25227 -7.24460 -7.24240 -7.24226 -7.23488 -7.23430 -1.24810 -1.13158 -1.07443 -1.04391 -0.97901 -0.94628 -0.90500 -0.88551 -0.85934 -0.80585 -0.78811 -0.77179 -0.75026 -0.70158 -0.69807 -0.65815 -0.63759 -0.62624 -0.61742 -0.56805 -0.56535 -0.55300 -0.52797 -0.52003 -0.51191 -0.50475 -0.49353 -0.49268 -0.48447 -0.47852 -0.46401 -0.46160 -0.45500 -0.44763 -0.44070 -0.43300 -0.42433 -0.41155 -0.40251 -0.39480 -0.38399 -0.37736 -0.36289 -0.36016 -0.35133 -0.34454 -0.33714 -0.32731 -0.31457 -0.29994 -0.28831 -0.28389 -0.26210 -0.24871 -0.24289 -0.06283 -0.05024 -0.02642 -0.00993 -0.00704 -0.00501 -0.00043 0.00391 0.01323 0.01597 0.02667 0.02871 0.03759 0.04203 0.04556 0.04714 0.05565 0.05665 0.06163 0.06422 0.07336 0.07490 0.07788 0.08531 0.08895 0.09286 0.09583 0.10007 0.10191 0.10331 0.11021 0.11596 0.11763 0.12400 0.12571 0.12771 0.13183 0.14006 0.14273 0.14429 0.14626 0.14850 0.15166 0.15648 0.16385 0.16673 0.17002 0.17422 0.17637 0.17902 0.18473 0.18731 0.19141 0.19388 0.19846 0.20050 0.20406 0.20869 0.21111 0.21505 0.21610 0.21904 0.22029 0.22352 0.22855 0.23118 0.23477 0.23690 0.24364 0.24735 0.25060 0.25469 0.25527 0.25883 0.26253 0.26464 0.26782 0.27024 0.27189 0.28049 0.28235 0.28618 0.29261 0.29591 0.29932 0.30324 0.30519 0.30828 0.31389 0.31575 0.31805 0.32170 0.32880 0.33298 0.33866 0.34224 0.34471 0.34697 0.35318 0.35755 0.36146 0.37121 0.37423 0.38338 0.38375 0.39653 0.39930 0.40410 0.41017 0.41682 0.42927 0.44156 0.44496 0.44792 0.45233 0.45465 0.46581 0.46892 0.47147 0.47807 0.48898 0.49189 0.50537 0.52052 0.52577 0.53989 0.54117 0.54803 0.55001 0.56270 0.56696 0.57781 0.58169 0.59019 0.59857 0.60754 0.60988 0.61715 0.62471 0.63116 0.63554 0.64732 0.64870 0.65890 0.66355 0.66914 0.67675 0.67854 0.69161 0.69418 0.69751 0.70940 0.71688 0.72047 0.73165 0.73807 0.74487 0.74973 0.75564 0.76103 0.78246 0.78764 0.79179 0.80489 0.82120 0.82946 0.83362 0.84804 0.84982 0.85334 0.85911 0.86458 0.86709 0.87038 0.87466 0.88960 0.89391 0.89706 0.91006 0.91022 0.91716 0.92970 0.94117 0.94391 0.94678 0.95165 0.96505 0.97490 0.97547 0.98032 0.98882 0.99769 1.00825 1.01522 1.03398 1.04193 1.05385 1.06295 1.06885 1.08108 1.09478 1.10216 1.10900 1.11877 1.13806 1.15206 1.16159 1.16775 1.17399 1.17913 1.18817 1.19925 1.21780 1.23118 1.24066 1.26477 1.26881 1.27239 1.27644 1.28969 1.30405 1.31757 1.33130 1.33927 1.35845 1.36809 1.38085 1.38888 1.42890 1.43940 1.44490 1.46192 1.47392 1.47785 1.48442 1.50004 1.50599 1.52028 1.52903 1.53617 1.54550 1.55099 1.56935 1.57095 1.57729 1.58477 1.60366 1.60757 1.61692 1.62183 1.62758 1.64691 1.66132 1.66312 1.67453 1.68874 1.70422 1.72122 1.73222 1.74488 1.75288 1.76380 1.76860 1.79449 1.80284 1.81745 1.81999 1.84931 1.85574 1.87487 1.88451 1.89256 1.90412 1.91204 1.92575 1.93630 1.94597 1.94922 1.97335 1.98626 1.98909 2.00475 2.01191 2.03546 2.04231 2.06960 2.08212 2.10933 2.11482 2.13991 2.15568 2.16537 2.18526 2.21085 2.21223 2.22126 2.22733 2.25276 2.26727 2.28070 2.29181 2.31838 2.32014 2.36861 2.38067 2.39594 2.42096 2.43321 2.46809 2.48043 2.51330 2.51876 2.52457 2.53005 2.53896 2.55681 2.57166 2.58275 2.58905 2.59307 2.60990 2.62878 2.63277 2.64432 2.67034 2.67753 2.71719 2.72347 2.73646 2.74748 2.75836 2.76347 2.77902 2.79530 2.80327 2.82546 2.83104 2.83874 2.86332 2.87529 2.88211 2.89944 2.90727 2.92346 2.93713 2.99652 3.00758 3.01492 3.02750 3.04006 3.04981 3.06815 3.08185 3.09069 3.09782 3.12952 3.14987 3.15677 3.17153 3.18336 3.19456 3.21166 3.25584 3.28916 3.29942 3.34486 3.36276 3.37357 3.37569 3.38762 3.39957 3.45531 3.50586 3.58446 3.59299 3.61930 3.67796 3.71798 3.75226 3.78841 3.79815 3.81278 3.81934 3.85621 3.87595 3.92712 3.93785 3.96270 3.97296 3.97818 4.01108 4.05851 4.08224 4.09538 4.11640 4.19617 4.29377 4.46370 4.55184 4.76121 4.82632 4.87470 4.98075 5.02548 5.05935 5.14951 5.15598 5.25453 5.34492 5.39435 5.58517 5.72818 5.83717 6.35317 6.51336 6.76639 9.78698 9.78924 23.47414 23.63587 23.78808 23.86200 23.86832 23.90438 23.91956 23.94895 24.01263 24.02165 24.04149 24.09756 24.15370 25.84767 25.85360 26.17380 26.25577 26.62318 26.70414 35.65125 35.68878 49.85945 49.94994 49.98164 66.81066 215.78035 215.78609 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 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 H 0.388406 0.376724 -0.210604 -0.191461 -0.179434 -0.343357 0.139724 -0.341257 0.796282 0.162873 -0.734632 -0.224965 -0.235030 -1.408342 -0.789443 -0.690917 -0.649143 1.632035 1.222425 -0.359347 -0.311724 0.170354 0.176319 0.181011 0.308679 0.275345 0.167822 0.169286 0.177272 0.325099 -0.00000 -1.6719 5.9094 -4.9032 7.8586 -128.2630 -110.3528 -144.2603 -1.1901 -1.2796 4.8945 -0.6376 17.2726 -16.6350 -1.1901 -1.2796 4.8945 -101.1454 68.1515 3.4910 -38.4645 38.3004 -44.6368 14.6231 9.7316 -37.1236 -27.2334 -9272.6951 -1729.1269 -381.9687 444.8538 -31.7448 25.3141 62.0983 25.8949 30.8252 -1542.7158 -1809.4049 -458.1144 65.5959 69.2303 -25.6321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-09-08T00:00:00.000 0 Wavefunction halauxifen CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5838256 RMSD=6.030e-09 Dipole=-0.7079292,-2.304913,1.9353568 Quadrupole=-0.478469,12.8656302,-12.3871612,0.998688,1.1329229,3.4784008 PG=C01 [X(C13H9Cl2F1N2O3)] 0 -4.9155818086 -0.7912147864 -0.019282893 0 5.3967963277 1.3445385984 0.2945256935 0 1.6228214177 -1.837011074 -0.7993926412 0 4.2322714692 -1.20288099 -0.765075784 0 -4.2585651978 2.2628916598 0.5822050961 0 -3.3714887361 2.5606091092 -1.4660269174 0 -1.3061378276 0.951531742 -0.1280205003 0 -2.8062272388 -2.8874792844 0.5875033294 0 0.9666743064 0.2446474508 0.1613638554 0 -0.4821022797 -0.0839414874 0.123618005 0 1.9578408848 -0.630238982 -0.2796792599 0 -0.9524335074 -1.368045865 0.3646165747 0 1.3949197585 1.492270426 0.6390944293 0 -2.3326318542 -1.6395231353 0.3363505204 0 3.3212173228 -0.3253783575 -0.2562249672 0 -2.6173824144 0.7153608781 -0.1355471038 0 2.7386973465 1.8348848678 0.6851561719 0 -3.1779706152 -0.5385597807 0.0767245001 0 3.6948006223 0.9252751561 0.2420913039 0 -3.4539253014 1.9351923887 -0.4341828129 0 4.6161872532 -2.267385992 0.1362769987 0 -0.2697231078 -2.1784125825 0.5817938602 0 0.6512837475 2.1989610935 0.9835002211 0 3.0464602121 2.8004165595 1.0655360749 0 -2.1555697961 -3.6591476084 0.5919011976 0 -3.7685786484 -3.116914682 0.390560759 0 3.7510896044 -2.8817832668 0.3995576563 0 5.0722773169 -1.8545362863 1.0405656317 0 5.3458672849 -2.8690748422 -0.4041352369 0 -4.7802356433 3.0494428134 0.342189823 Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H9Cl2FN2O3)] 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9156,-.7912,-.0193;5.3968,1.3445,.2945;1.6228,-1.837,-.7994;4.2323,-1.2029,-.7651;-4.2586,2.2629,.5822;-3.3715,2.5606,-1.466;-1.3061,.9515,-.128;-2.8062,-2.8875,.5875;.9667,.2446,.1614;-.4821,-.0839,.1236;1.9578,-.6302,-.2797;-.9524,-1.368,.3646;1.3949,1.4923,.6391;-2.3326,-1.6395,.3364;3.3212,-.3254,-.2562;-2.6174,.7154,-.1355;2.7387,1.8349,.6852;-3.178,-.5386,.0767;3.6948,.9253,.2421;-3.4539,1.9352,-.4342;4.6162,-2.2674,.1363;-.2697,-2.1784,.5818;.6513,2.199,.9835;3.0465,2.8004,1.0655;-2.1556,-3.6591,.5919;-3.7686,-3.1169,.3906;3.7511,-2.8818,.3996;5.0723,-1.8545,1.0406;5.3459,-2.8691,-.4041;-4.7802,3.0494,.3422; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ha #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 halauxifen CONF19 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 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 532 A 532 862 553 84 84 1869.6339365207 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 -0.0320158676 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535894 0.000000 6.667307 5.055868 0.000000 9.187431 2.994699 2.685615 0.000000 3.181356 9.703202 7.301282 9.269361 0.000000 3.963838 9.025586 6.687795 8.513070 2.251843 0.000000 4.009623 6.727728 4.099453 5.976731 3.307705 2.940249 0.000000 3.035110 9.235010 4.758512 7.362595 5.351227 5.849630 4.183330 0.000000 5.975498 4.566560 2.384719 3.690224 5.617254 5.179936 2.397729 4.922052 0.000000 4.491814 6.052373 2.890658 4.926167 4.469855 4.227194 1.347057 3.671045 1.486051 0.000000 6.880237 4.006978 1.355964 2.395112 6.910626 6.323819 3.630228 5.342610 1.393685 2.532669 0.000000 4.023265 6.904763 2.864748 5.308922 4.915441 4.963609 2.397548 2.407261 2.514968 1.388602 3.070696 0.000000 6.743159 4.019399 3.633910 4.157656 5.706048 5.318979 2.859471 6.069144 1.402920 2.504670 2.380351 3.710366 0.000000 2.741848 8.285556 4.120015 6.670963 4.358727 4.687099 2.825402 1.358221 3.803438 2.426839 4.450427 1.406928 4.877953 0.000000 8.253363 2.720290 2.337651 1.363437 8.053273 7.388157 4.802015 6.694910 2.458289 3.829858 1.397242 4.442600 2.795723 5.834735 0.000000 2.750456 8.050335 4.993458 7.140988 2.367171 2.396621 1.332365 3.679527 3.627008 2.294662 4.771172 2.713448 4.159595 2.418522 6.030312 0.000000 8.122846 2.731029 4.114837 3.682656 7.011096 6.518331 4.219273 7.283986 2.437884 3.790880 2.759978 4.897546 1.387532 6.157236 2.427399 5.533035 0.000000 1.758506 8.781806 5.049867 7.487432 3.044885 3.467330 2.401260 2.432388 4.218846 2.734334 5.148979 2.392477 5.035063 1.412134 6.511202 1.389833 6.403935 0.000000 8.783697 1.753659 3.606662 2.415017 8.072232 7.451472 5.014684 7.544519 2.812907 4.298729 2.389330 5.183736 2.401780 6.551108 1.397146 6.326953 1.392060 7.028879 0.000000 3.121198 8.900290 6.335318 8.308707 1.337115 1.209398 2.382082 4.972074 4.770149 3.635901 5.991037 4.219825 4.985920 3.824868 7.144537 1.508965 6.293771 2.540989 7.251314 0.000000 9.646652 3.698701 3.165587 1.446720 9.974141 9.469946 6.745756 7.461927 4.430563 5.546183 3.149615 5.645395 4.976385 6.979995 2.366939 7.829125 4.544762 7.983814 3.324641 9.116677 0.000000 4.885654 6.678559 2.367690 4.799341 5.969593 6.022694 3.372617 2.633754 2.752573 2.154493 2.846229 1.081644 4.030910 2.146215 4.126847 3.794734 5.016755 3.376702 5.046357 5.300292 4.906987 0.000000 6.398181 4.870792 4.517927 5.239611 4.926636 4.723735 2.573530 6.163041 2.143530 2.689908 3.362601 3.959604 1.082137 4.904744 3.877854 3.759989 2.139826 4.793689 3.381561 4.351108 6.032123 4.491216 0.000000 8.801748 2.870212 5.197157 4.558912 7.340704 6.903361 4.877301 8.175245 3.416869 4.653760 3.842407 5.818807 2.149578 7.012803 3.404870 6.153793 1.082432 7.132324 2.148153 6.727019 5.386111 6.001651 2.470900 0.000000 4.026941 9.064411 4.419516 6.977044 6.284364 6.663250 4.743225 1.009379 5.017309 3.975158 5.182093 2.597757 6.256621 2.043414 6.467498 4.458562 7.358460 3.323970 7.440842 5.833971 6.928296 2.397727 6.507627 8.307311 0.000000 2.625351 10.194012 5.667569 8.307384 5.405472 5.986558 4.783806 1.008735 5.811648 4.480079 6.278906 3.315100 6.925899 2.060963 7.646974 4.035886 8.182405 2.663686 8.489015 5.128645 8.431528 3.627581 6.938681 9.050699 1.713579 0.000000 8.925082 4.536648 2.656794 2.099195 9.521324 9.155936 6.367746 6.560012 4.193361 5.081730 2.957458 4.941230 4.974059 6.209579 2.673957 7.333704 4.832542 7.321666 3.810729 8.706929 1.093250 4.085936 5.980280 5.764323 5.960698 7.523349 0.000000 10.100062 3.300904 3.909540 2.095377 10.209208 9.852599 7.065677 7.958836 4.694203 5.901435 3.597453 6.082000 4.988512 7.441427 2.661992 8.192587 4.379925 8.409957 3.203491 9.446325 1.093710 5.371437 5.998273 5.076726 7.463223 8.954152 1.792112 0.000000 10.476782 4.271447 3.883614 2.036314 10.934124 10.324794 7.676096 8.212206 5.402998 6.480796 4.062831 6.520173 5.976592 7.811496 3.254455 8.736914 5.487361 8.849765 4.188164 10.025878 1.089269 5.743163 7.046250 6.292085 7.608407 9.152382 1.785889 1.786421 0.000000 3.860004 10.318961 8.135096 10.026643 0.973863 2.343752 4.085546 6.261304 6.397386 5.323516 7.702497 5.845236 6.375381 5.289348 8.796650 3.217780 7.624115 3.938463 8.737754 1.898264 10.798325 6.908879 5.534980 7.863995 7.208080 6.248980 10.390681 11.027636 11.752609 0.000000 C13H9Cl2FN2O3 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9524,.8566,-.0221;5.3383,-1.3944,-.2225;1.5872,1.823,.8453;4.1896,1.1594,.839;-4.3226,-2.2009,-.6351;-3.4644,-2.5216,1.422;-1.3645,-.9278,.1199;-2.8121,2.9325,-.5894;.9195,-.245,-.1369;-.5258,.0998,-.1149;1.915,.6157,.322;-.9785,1.3907,-.3534;1.3396,-1.4944,-.6173;-2.3558,1.6777,-.3404;3.275,.2955,.3134;-2.673,-.6767,.1128;2.6798,-1.852,-.649;-3.2167,.5848,-.0983;3.6406,-.9561,-.1883;-3.5269,-1.8888,.3932;4.5966,2.2251,-.0506;-.2841,2.1946,-.5569;.5923,-2.1904,-.9754;2.9814,-2.8186,-1.0317;-2.1528,3.6967,-.5808;-3.7742,3.1716,-.4028;3.7419,2.851,-.3206;5.0592,1.8128,-.9519;5.3263,2.815,.5026;-4.856,-2.983,-.4066; 0.5576067 0.1212649 0.1033745 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= 532 RedAO= T EigKep= 1.37D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.44D-07 NBFU= 529 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58382564874 -1856.58382565 1 1.850830492821e+03 -8.117570285592e+03 2.540550410089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774247322 LenY= 3773940960 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 4.2371 292.62 0.0596 0.000 83 85 -0.18731 83 86 -0.12995 84 85 0.61985 84 86 -0.22005 -1856.42811620 2 Singlet-A 4.5411 273.03 0.4654 0.000 83 85 0.60479 84 85 0.26251 84 86 0.22183 3 Singlet-A 4.6600 266.06 0.0485 0.000 82 85 0.60357 82 86 0.11926 83 87 -0.25174 84 87 -0.15039 4 Singlet-A 4.7706 259.89 0.0930 0.000 82 85 -0.10495 83 85 -0.27792 83 86 0.15496 84 85 0.15814 84 86 0.57394 5 Singlet-A 4.8204 257.21 0.4313 0.000 83 86 0.66274 84 86 -0.17840 6 Singlet-A 4.9505 250.45 0.0026 0.000 80 85 0.36788 80 86 -0.13252 81 85 0.48182 81 86 -0.19118 82 86 -0.20145 7 Singlet-A 5.1281 241.78 0.0063 0.000 80 85 0.19495 80 86 0.14654 81 85 0.21470 81 86 0.15454 82 85 -0.20322 82 86 0.55281 83 87 -0.10015 8 Singlet-A 5.2400 236.61 0.0053 0.000 78 85 0.10672 80 85 0.19080 80 86 0.32874 81 86 0.46201 82 85 0.12369 82 86 -0.20844 84 87 0.17070 9 Singlet-A 5.3353 232.38 0.0133 0.000 82 86 0.10287 83 87 -0.24683 84 87 0.61997 84 90 0.15280 10 Singlet-A 5.3990 229.64 0.0167 0.000 78 85 0.16016 78 86 -0.20811 80 85 0.38539 80 86 -0.27815 81 85 -0.32169 84 88 0.16052 PT23412.200S Thu Sep 8 22:34:58 2022 -101.57316 -101.56545 -24.70863 -19.18736 -19.15904 -19.13725 -14.34234 -14.32473 -10.33098 -10.27929 -10.25661 -10.25641 -10.25286 -10.25130 -10.24533 -10.23793 -10.21946 -10.20884 -10.19422 -10.19347 -10.19191 -9.48767 -9.47995 -7.25227 -7.24460 -7.24240 -7.24226 -7.23488 -7.23430 -1.24810 -1.13158 -1.07443 -1.04391 -0.97901 -0.94628 -0.90500 -0.88551 -0.85934 -0.80585 -0.78811 -0.77179 -0.75026 -0.70158 -0.69807 -0.65815 -0.63759 -0.62624 -0.61742 -0.56805 -0.56535 -0.55300 -0.52797 -0.52003 -0.51191 -0.50475 -0.49353 -0.49268 -0.48447 -0.47852 -0.46401 -0.46160 -0.45500 -0.44763 -0.44070 -0.43300 -0.42433 -0.41155 -0.40251 -0.39480 -0.38399 -0.37736 -0.36289 -0.36016 -0.35133 -0.34454 -0.33714 -0.32731 -0.31457 -0.29994 -0.28831 -0.28389 -0.26210 -0.24871 -0.24289 -0.06283 -0.05024 -0.02642 -0.00993 -0.00704 -0.00501 -0.00043 0.00391 0.01323 0.01597 0.02667 0.02871 0.03759 0.04203 0.04556 0.04714 0.05565 0.05665 0.06163 0.06422 0.07336 0.07490 0.07788 0.08531 0.08895 0.09286 0.09583 0.10007 0.10191 0.10331 0.11021 0.11596 0.11763 0.12400 0.12571 0.12771 0.13183 0.14006 0.14273 0.14429 0.14626 0.14850 0.15166 0.15648 0.16385 0.16673 0.17002 0.17422 0.17637 0.17902 0.18473 0.18731 0.19141 0.19388 0.19846 0.20050 0.20406 0.20869 0.21111 0.21505 0.21610 0.21904 0.22029 0.22352 0.22855 0.23118 0.23477 0.23690 0.24364 0.24735 0.25060 0.25469 0.25527 0.25883 0.26253 0.26464 0.26782 0.27024 0.27189 0.28049 0.28235 0.28618 0.29261 0.29591 0.29932 0.30324 0.30519 0.30828 0.31389 0.31575 0.31805 0.32170 0.32880 0.33298 0.33866 0.34224 0.34471 0.34697 0.35318 0.35755 0.36146 0.37121 0.37423 0.38338 0.38375 0.39653 0.39930 0.40410 0.41017 0.41682 0.42927 0.44156 0.44496 0.44792 0.45233 0.45465 0.46581 0.46892 0.47147 0.47807 0.48898 0.49189 0.50537 0.52052 0.52577 0.53989 0.54117 0.54803 0.55001 0.56270 0.56696 0.57781 0.58169 0.59019 0.59857 0.60754 0.60988 0.61715 0.62471 0.63116 0.63554 0.64732 0.64870 0.65890 0.66355 0.66914 0.67675 0.67854 0.69161 0.69418 0.69751 0.70940 0.71688 0.72047 0.73165 0.73807 0.74487 0.74973 0.75564 0.76103 0.78246 0.78764 0.79179 0.80489 0.82120 0.82946 0.83362 0.84804 0.84982 0.85334 0.85911 0.86458 0.86709 0.87038 0.87466 0.88960 0.89391 0.89706 0.91006 0.91022 0.91716 0.92970 0.94117 0.94391 0.94678 0.95165 0.96505 0.97490 0.97547 0.98032 0.98882 0.99769 1.00825 1.01522 1.03398 1.04193 1.05385 1.06295 1.06885 1.08108 1.09478 1.10216 1.10900 1.11877 1.13806 1.15206 1.16159 1.16775 1.17399 1.17913 1.18817 1.19925 1.21780 1.23118 1.24066 1.26477 1.26881 1.27239 1.27644 1.28969 1.30405 1.31757 1.33130 1.33927 1.35845 1.36809 1.38085 1.38888 1.42890 1.43940 1.44490 1.46192 1.47392 1.47785 1.48442 1.50004 1.50599 1.52028 1.52903 1.53617 1.54550 1.55099 1.56935 1.57095 1.57729 1.58477 1.60366 1.60757 1.61692 1.62183 1.62758 1.64691 1.66132 1.66312 1.67453 1.68874 1.70422 1.72122 1.73222 1.74488 1.75288 1.76380 1.76860 1.79449 1.80284 1.81745 1.81999 1.84931 1.85574 1.87487 1.88451 1.89256 1.90412 1.91204 1.92575 1.93630 1.94597 1.94922 1.97335 1.98626 1.98909 2.00475 2.01191 2.03546 2.04231 2.06960 2.08212 2.10933 2.11482 2.13991 2.15568 2.16537 2.18526 2.21085 2.21223 2.22126 2.22733 2.25276 2.26727 2.28070 2.29181 2.31838 2.32014 2.36861 2.38067 2.39594 2.42096 2.43321 2.46809 2.48043 2.51330 2.51876 2.52457 2.53005 2.53896 2.55681 2.57166 2.58275 2.58905 2.59307 2.60990 2.62878 2.63277 2.64432 2.67034 2.67753 2.71719 2.72347 2.73646 2.74748 2.75836 2.76347 2.77902 2.79530 2.80327 2.82546 2.83104 2.83874 2.86332 2.87529 2.88211 2.89944 2.90727 2.92346 2.93713 2.99652 3.00758 3.01492 3.02750 3.04006 3.04981 3.06815 3.08185 3.09069 3.09782 3.12952 3.14987 3.15677 3.17153 3.18336 3.19456 3.21166 3.25584 3.28916 3.29942 3.34486 3.36276 3.37357 3.37569 3.38762 3.39957 3.45531 3.50586 3.58446 3.59299 3.61930 3.67796 3.71798 3.75226 3.78841 3.79815 3.81278 3.81934 3.85621 3.87595 3.92712 3.93785 3.96270 3.97296 3.97818 4.01108 4.05851 4.08224 4.09538 4.11640 4.19617 4.29377 4.46370 4.55184 4.76121 4.82632 4.87470 4.98075 5.02548 5.05935 5.14951 5.15598 5.25453 5.34492 5.39435 5.58517 5.72818 5.83717 6.35317 6.51336 6.76639 9.78698 9.78924 23.47414 23.63587 23.78808 23.86200 23.86832 23.90438 23.91956 23.94895 24.01263 24.02165 24.04149 24.09756 24.15370 25.84767 25.85360 26.17380 26.25577 26.62318 26.70414 35.65125 35.68878 49.85945 49.94994 49.98164 66.81066 215.78035 215.78609 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 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 H 0.388406 0.376724 -0.210604 -0.191461 -0.179434 -0.343357 0.139724 -0.341257 0.796282 0.162874 -0.734632 -0.224965 -0.235030 -1.408342 -0.789443 -0.690917 -0.649143 1.632035 1.222425 -0.359347 -0.311724 0.170354 0.176319 0.181011 0.308679 0.275345 0.167822 0.169286 0.177272 0.325099 0.00000 -1.6719 5.9094 -4.9032 7.8586 -128.2630 -110.3528 -144.2603 -1.1901 -1.2796 4.8945 -0.6376 17.2726 -16.6350 -1.1901 -1.2796 4.8945 -101.1454 68.1515 3.4910 -38.4645 38.3004 -44.6368 14.6231 9.7316 -37.1236 -27.2334 -9272.6951 -1729.1269 -381.9687 444.8538 -31.7448 25.3141 62.0983 25.8949 30.8252 -1542.7158 -1809.4049 -458.1144 65.5959 69.2303 -25.6321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-09-08T00:00:00.000 0 Electronic spectrum halauxifen CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5838256 RMSD=6.228e-09 PG=C01 [X(C13H9Cl2F1N2O3)] 0 -4.9155818086 -0.7912147864 -0.019282893 0 5.3967963277 1.3445385984 0.2945256935 0 1.6228214177 -1.837011074 -0.7993926412 0 4.2322714692 -1.20288099 -0.765075784 0 -4.2585651978 2.2628916598 0.5822050961 0 -3.3714887361 2.5606091092 -1.4660269174 0 -1.3061378276 0.951531742 -0.1280205003 0 -2.8062272388 -2.8874792844 0.5875033294 0 0.9666743064 0.2446474508 0.1613638554 0 -0.4821022797 -0.0839414874 0.123618005 0 1.9578408848 -0.630238982 -0.2796792599 0 -0.9524335074 -1.368045865 0.3646165747 0 1.3949197585 1.492270426 0.6390944293 0 -2.3326318542 -1.6395231353 0.3363505204 0 3.3212173228 -0.3253783575 -0.2562249672 0 -2.6173824144 0.7153608781 -0.1355471038 0 2.7386973465 1.8348848678 0.6851561719 0 -3.1779706152 -0.5385597807 0.0767245001 0 3.6948006223 0.9252751561 0.2420913039 0 -3.4539253014 1.9351923887 -0.4341828129 0 4.6161872532 -2.267385992 0.1362769987 0 -0.2697231078 -2.1784125825 0.5817938602 0 0.6512837475 2.1989610935 0.9835002211 0 3.0464602121 2.8004165595 1.0655360749 0 -2.1555697961 -3.6591476084 0.5919011976 0 -3.7685786484 -3.116914682 0.390560759 0 3.7510896044 -2.8817832668 0.3995576563 0 5.0722773169 -1.8545362863 1.0405656317 0 5.3458672849 -2.8690748422 -0.4041352369 0 -4.7802356433 3.0494428134 0.342189823 Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H9Cl2FN2O3)] 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9156,-.7912,-.0193;5.3968,1.3445,.2945;1.6228,-1.837,-.7994;4.2323,-1.2029,-.7651;-4.2586,2.2629,.5822;-3.3715,2.5606,-1.466;-1.3061,.9515,-.128;-2.8062,-2.8875,.5875;.9667,.2446,.1614;-.4821,-.0839,.1236;1.9578,-.6302,-.2797;-.9524,-1.368,.3646;1.3949,1.4923,.6391;-2.3326,-1.6395,.3364;3.3212,-.3254,-.2562;-2.6174,.7154,-.1355;2.7387,1.8349,.6852;-3.178,-.5386,.0767;3.6948,.9253,.2421;-3.4539,1.9352,-.4342;4.6162,-2.2674,.1363;-.2697,-2.1784,.5818;.6513,2.199,.9835;3.0465,2.8004,1.0655;-2.1556,-3.6591,.5919;-3.7686,-3.1169,.3906;3.7511,-2.8818,.3996;5.0723,-1.8545,1.0406;5.3459,-2.8691,-.4041;-4.7802,3.0494,.3422; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ha #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 halauxifen CONF19 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 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1042 A 916 A 916 1351 1042 84 84 1869.6339365207 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 -0.0320158676 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535894 0.000000 6.667307 5.055868 0.000000 9.187431 2.994699 2.685615 0.000000 3.181356 9.703202 7.301282 9.269361 0.000000 3.963838 9.025586 6.687795 8.513070 2.251843 0.000000 4.009623 6.727728 4.099453 5.976731 3.307705 2.940249 0.000000 3.035110 9.235010 4.758512 7.362595 5.351227 5.849630 4.183330 0.000000 5.975498 4.566560 2.384719 3.690224 5.617254 5.179936 2.397729 4.922052 0.000000 4.491814 6.052373 2.890658 4.926167 4.469855 4.227194 1.347057 3.671045 1.486051 0.000000 6.880237 4.006978 1.355964 2.395112 6.910626 6.323819 3.630228 5.342610 1.393685 2.532669 0.000000 4.023265 6.904763 2.864748 5.308922 4.915441 4.963609 2.397548 2.407261 2.514968 1.388602 3.070696 0.000000 6.743159 4.019399 3.633910 4.157656 5.706048 5.318979 2.859471 6.069144 1.402920 2.504670 2.380351 3.710366 0.000000 2.741848 8.285556 4.120015 6.670963 4.358727 4.687099 2.825402 1.358221 3.803438 2.426839 4.450427 1.406928 4.877953 0.000000 8.253363 2.720290 2.337651 1.363437 8.053273 7.388157 4.802015 6.694910 2.458289 3.829858 1.397242 4.442600 2.795723 5.834735 0.000000 2.750456 8.050335 4.993458 7.140988 2.367171 2.396621 1.332365 3.679527 3.627008 2.294662 4.771172 2.713448 4.159595 2.418522 6.030312 0.000000 8.122846 2.731029 4.114837 3.682656 7.011096 6.518331 4.219273 7.283986 2.437884 3.790880 2.759978 4.897546 1.387532 6.157236 2.427399 5.533035 0.000000 1.758506 8.781806 5.049867 7.487432 3.044885 3.467330 2.401260 2.432388 4.218846 2.734334 5.148979 2.392477 5.035063 1.412134 6.511202 1.389833 6.403935 0.000000 8.783697 1.753659 3.606662 2.415017 8.072232 7.451472 5.014684 7.544519 2.812907 4.298729 2.389330 5.183736 2.401780 6.551108 1.397146 6.326953 1.392060 7.028879 0.000000 3.121198 8.900290 6.335318 8.308707 1.337115 1.209398 2.382082 4.972074 4.770149 3.635901 5.991037 4.219825 4.985920 3.824868 7.144537 1.508965 6.293771 2.540989 7.251314 0.000000 9.646652 3.698701 3.165587 1.446720 9.974141 9.469946 6.745756 7.461927 4.430563 5.546183 3.149615 5.645395 4.976385 6.979995 2.366939 7.829125 4.544762 7.983814 3.324641 9.116677 0.000000 4.885654 6.678559 2.367690 4.799341 5.969593 6.022694 3.372617 2.633754 2.752573 2.154493 2.846229 1.081644 4.030910 2.146215 4.126847 3.794734 5.016755 3.376702 5.046357 5.300292 4.906987 0.000000 6.398181 4.870792 4.517927 5.239611 4.926636 4.723735 2.573530 6.163041 2.143530 2.689908 3.362601 3.959604 1.082137 4.904744 3.877854 3.759989 2.139826 4.793689 3.381561 4.351108 6.032123 4.491216 0.000000 8.801748 2.870212 5.197157 4.558912 7.340704 6.903361 4.877301 8.175245 3.416869 4.653760 3.842407 5.818807 2.149578 7.012803 3.404870 6.153793 1.082432 7.132324 2.148153 6.727019 5.386111 6.001651 2.470900 0.000000 4.026941 9.064411 4.419516 6.977044 6.284364 6.663250 4.743225 1.009379 5.017309 3.975158 5.182093 2.597757 6.256621 2.043414 6.467498 4.458562 7.358460 3.323970 7.440842 5.833971 6.928296 2.397727 6.507627 8.307311 0.000000 2.625351 10.194012 5.667569 8.307384 5.405472 5.986558 4.783806 1.008735 5.811648 4.480079 6.278906 3.315100 6.925899 2.060963 7.646974 4.035886 8.182405 2.663686 8.489015 5.128645 8.431528 3.627581 6.938681 9.050699 1.713579 0.000000 8.925082 4.536648 2.656794 2.099195 9.521324 9.155936 6.367746 6.560012 4.193361 5.081730 2.957458 4.941230 4.974059 6.209579 2.673957 7.333704 4.832542 7.321666 3.810729 8.706929 1.093250 4.085936 5.980280 5.764323 5.960698 7.523349 0.000000 10.100062 3.300904 3.909540 2.095377 10.209208 9.852599 7.065677 7.958836 4.694203 5.901435 3.597453 6.082000 4.988512 7.441427 2.661992 8.192587 4.379925 8.409957 3.203491 9.446325 1.093710 5.371437 5.998273 5.076726 7.463223 8.954152 1.792112 0.000000 10.476782 4.271447 3.883614 2.036314 10.934124 10.324794 7.676096 8.212206 5.402998 6.480796 4.062831 6.520173 5.976592 7.811496 3.254455 8.736914 5.487361 8.849765 4.188164 10.025878 1.089269 5.743163 7.046250 6.292085 7.608407 9.152382 1.785889 1.786421 0.000000 3.860004 10.318961 8.135096 10.026643 0.973863 2.343752 4.085546 6.261304 6.397386 5.323516 7.702497 5.845236 6.375381 5.289348 8.796650 3.217780 7.624115 3.938463 8.737754 1.898264 10.798325 6.908879 5.534980 7.863995 7.208080 6.248980 10.390681 11.027636 11.752609 0.000000 C13H9Cl2FN2O3 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 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9524,.8566,-.0221;5.3383,-1.3944,-.2225;1.5872,1.823,.8453;4.1896,1.1594,.839;-4.3226,-2.2009,-.6351;-3.4644,-2.5216,1.422;-1.3645,-.9278,.1199;-2.8121,2.9325,-.5894;.9195,-.245,-.1369;-.5258,.0998,-.1149;1.915,.6157,.322;-.9785,1.3907,-.3534;1.3396,-1.4944,-.6173;-2.3558,1.6777,-.3404;3.275,.2955,.3134;-2.673,-.6767,.1128;2.6798,-1.852,-.649;-3.2167,.5848,-.0983;3.6406,-.9561,-.1883;-3.5269,-1.8888,.3932;4.5966,2.2251,-.0506;-.2841,2.1946,-.5569;.5923,-2.1904,-.9754;2.9814,-2.8186,-1.0317;-2.1528,3.6967,-.5808;-3.7742,3.1716,-.4028;3.7419,2.851,-.3206;5.0592,1.8128,-.9519;5.3263,2.815,.5026;-4.856,-2.983,-.4066; 0.5576067 0.1212649 0.1033745 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= 916 RedAO= T EigKep= 1.36D-06 NBF= 916 NBsUse= 911 1.00D-06 EigRej= 8.17D-07 NBFU= 911 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= 1013 1006 1009 1010 1013 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58705796994 -1856.65855674522 -0.071498775281 -1856.65845836736 0.000098377859 -1856.65902511880 -0.000566751439 -1856.65910457516 -0.000079456367 -1856.65910943046 -0.000004855297 -1856.65911048554 -0.000001055080 -1856.65911052344 -0.000000037900 -1856.65911052959 -0.000000006149 -1856.65911053012 -0.000000000527 -1856.65911052999 0.000000000127 -1856.65911053002 -0.000000000035 -1856.65911053 12 1.850473681926e+03 -8.117736541304e+03 2.540998191816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772676198 LenY= 3771589392 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. PT23978.300S Thu Sep 8 23:00:01 2022 -101.57054 -101.56303 -24.70779 -19.18642 -19.15827 -19.13509 -14.34069 -14.32273 -10.32724 -10.27626 -10.25394 -10.25336 -10.25006 -10.24847 -10.24252 -10.23533 -10.21730 -10.20630 -10.19177 -10.19114 -10.18949 -9.48517 -9.47767 -7.24905 -7.24158 -7.24033 -7.24010 -7.23299 -7.23242 -1.24439 -1.12739 -1.07078 -1.03993 -0.97536 -0.94332 -0.90138 -0.88180 -0.85610 -0.80290 -0.78522 -0.76895 -0.74734 -0.69938 -0.69525 -0.65544 -0.63497 -0.62335 -0.61473 -0.56538 -0.56268 -0.55045 -0.52565 -0.51742 -0.51008 -0.50290 -0.49189 -0.49026 -0.48215 -0.47611 -0.46303 -0.45921 -0.45271 -0.44629 -0.43947 -0.43124 -0.42252 -0.40919 -0.40124 -0.39278 -0.38201 -0.37616 -0.36181 -0.35926 -0.35004 -0.34362 -0.33581 -0.32612 -0.31315 -0.29891 -0.28699 -0.28255 -0.26068 -0.24754 -0.24189 -0.06248 -0.04939 -0.02568 -0.00963 -0.00649 -0.00544 -0.00093 0.00260 0.01214 0.01380 0.02535 0.02772 0.03560 0.04065 0.04395 0.04542 0.05430 0.05545 0.06104 0.06307 0.07199 0.07343 0.07648 0.08332 0.08739 0.09104 0.09398 0.09826 0.10039 0.10154 0.10892 0.11341 0.11612 0.12230 0.12310 0.12462 0.12934 0.13607 0.13998 0.14040 0.14302 0.14434 0.14833 0.15406 0.16038 0.16256 0.16603 0.16945 0.17262 0.17438 0.17888 0.18256 0.18694 0.18909 0.19246 0.19369 0.19829 0.20184 0.20460 0.20983 0.21008 0.21360 0.21512 0.21735 0.22086 0.22290 0.22432 0.22781 0.23504 0.23614 0.24340 0.24501 0.24769 0.24973 0.25327 0.25363 0.25694 0.26002 0.26262 0.26631 0.27101 0.27377 0.27630 0.28367 0.28502 0.28740 0.29247 0.29538 0.29944 0.30047 0.30280 0.30603 0.31061 0.31371 0.31784 0.32166 0.32620 0.32907 0.33506 0.33576 0.33976 0.34474 0.34785 0.34960 0.35079 0.35456 0.36001 0.36413 0.37196 0.37675 0.37897 0.38419 0.38921 0.39040 0.39529 0.39885 0.40145 0.40436 0.40977 0.41141 0.41410 0.41675 0.41922 0.43438 0.43518 0.44126 0.44546 0.45020 0.45371 0.45960 0.46312 0.46616 0.47162 0.48095 0.48205 0.48409 0.48965 0.49371 0.50102 0.50660 0.50770 0.51669 0.52225 0.52685 0.53283 0.53620 0.53940 0.54407 0.55290 0.55962 0.56277 0.56659 0.57049 0.57077 0.57306 0.57847 0.58385 0.58810 0.59165 0.59930 0.60495 0.60635 0.61300 0.62141 0.62198 0.62525 0.63053 0.63425 0.64107 0.64620 0.64692 0.64945 0.65596 0.66054 0.66475 0.66521 0.67241 0.67913 0.68403 0.68512 0.69353 0.69775 0.70112 0.71047 0.71190 0.71645 0.71977 0.72358 0.72760 0.73158 0.74018 0.74597 0.74751 0.75664 0.76355 0.77250 0.77727 0.78386 0.79009 0.79786 0.80475 0.81010 0.81914 0.82105 0.82579 0.83076 0.84266 0.84942 0.85347 0.85840 0.86334 0.86913 0.87488 0.87783 0.88328 0.90164 0.90917 0.91235 0.91606 0.92816 0.92888 0.93514 0.94457 0.95514 0.95583 0.96694 0.97495 0.98167 0.98963 0.99479 1.00174 1.00411 1.01753 1.02207 1.02483 1.04257 1.04348 1.05012 1.06249 1.06313 1.07011 1.07915 1.08392 1.08737 1.09835 1.10078 1.10579 1.11387 1.11716 1.12001 1.12316 1.12945 1.13259 1.13923 1.14194 1.14825 1.15362 1.15906 1.16170 1.16518 1.17024 1.17333 1.18393 1.18675 1.18972 1.20158 1.20618 1.20847 1.21647 1.22218 1.23069 1.23441 1.23522 1.24227 1.25779 1.26021 1.26585 1.26945 1.27442 1.28349 1.28693 1.29029 1.30203 1.30863 1.31058 1.31493 1.31856 1.32285 1.32722 1.33440 1.34161 1.34621 1.35006 1.35709 1.36339 1.36767 1.36962 1.37580 1.38567 1.39149 1.39505 1.39628 1.40952 1.41869 1.42333 1.42521 1.42893 1.43610 1.44148 1.44430 1.44935 1.46114 1.46492 1.46865 1.47006 1.48077 1.48322 1.48813 1.49377 1.50256 1.50990 1.51327 1.52194 1.52952 1.53192 1.53457 1.54789 1.55385 1.56416 1.56827 1.58064 1.58696 1.58991 1.59430 1.61257 1.61809 1.62659 1.63251 1.63983 1.64742 1.65269 1.66916 1.67360 1.68782 1.69971 1.71217 1.72439 1.73744 1.74234 1.75410 1.76729 1.77322 1.78538 1.79847 1.80735 1.82110 1.84119 1.84781 1.86207 1.86670 1.86851 1.89153 1.89553 1.90380 1.91336 1.92166 1.93394 1.94118 1.95353 1.96053 1.97938 1.98660 1.98884 2.00005 2.00841 2.01575 2.02450 2.02872 2.03819 2.05797 2.06875 2.08053 2.08356 2.09831 2.10432 2.10764 2.12150 2.13080 2.13399 2.13910 2.15694 2.16373 2.17769 2.19194 2.19361 2.20295 2.20835 2.21908 2.22101 2.22634 2.24135 2.25222 2.26223 2.27377 2.28909 2.29584 2.31457 2.31692 2.32674 2.34234 2.35837 2.36730 2.37323 2.38145 2.39418 2.40044 2.41199 2.41987 2.43872 2.44644 2.45917 2.46295 2.46930 2.50082 2.52975 2.54958 2.55101 2.56714 2.58719 2.59970 2.62761 2.64383 2.64806 2.66098 2.67603 2.69416 2.70253 2.72654 2.73264 2.73507 2.75432 2.76189 2.77149 2.79127 2.79644 2.80610 2.81743 2.82448 2.83475 2.83737 2.85062 2.85116 2.86056 2.87400 2.88560 2.89003 2.89623 2.90665 2.91704 2.92153 2.93207 2.93342 2.94047 2.94615 2.96112 2.96699 2.97059 2.97975 2.99056 2.99452 3.01035 3.01919 3.02334 3.03940 3.04883 3.05394 3.06378 3.08255 3.09579 3.11098 3.11948 3.12275 3.13493 3.13765 3.14226 3.15173 3.17113 3.17220 3.17660 3.19330 3.20218 3.21170 3.22676 3.24204 3.24803 3.26703 3.27147 3.27602 3.28886 3.29228 3.30479 3.31389 3.31924 3.32530 3.33114 3.34593 3.36129 3.36536 3.37250 3.38579 3.39339 3.40319 3.40894 3.41787 3.43487 3.43984 3.45157 3.45816 3.46488 3.47147 3.48339 3.49657 3.50717 3.51432 3.53173 3.53752 3.54883 3.55535 3.56983 3.58366 3.59541 3.59891 3.60721 3.61790 3.62573 3.64583 3.65816 3.66947 3.67506 3.68930 3.70002 3.72715 3.73200 3.74546 3.75338 3.75755 3.78990 3.79934 3.80379 3.83584 3.83934 3.84478 3.85656 3.87464 3.90077 3.92968 3.94495 3.96180 3.97909 3.98690 4.01053 4.02612 4.04481 4.05877 4.06281 4.07450 4.10314 4.11034 4.12014 4.13423 4.14206 4.16457 4.17654 4.18794 4.20632 4.21279 4.22111 4.23545 4.25389 4.26840 4.27620 4.28758 4.29286 4.30401 4.31720 4.32576 4.34242 4.34865 4.35845 4.36587 4.37530 4.39129 4.39577 4.40575 4.41632 4.43161 4.44266 4.45313 4.46231 4.46844 4.48706 4.52335 4.53482 4.54159 4.54574 4.55497 4.56785 4.58133 4.60938 4.62539 4.64701 4.67364 4.68526 4.70363 4.74692 4.76394 4.76939 4.78942 4.80967 4.81037 4.81989 4.86724 4.87633 4.94449 4.95529 4.96063 4.97957 4.99878 5.03379 5.05498 5.06610 5.09658 5.10189 5.10886 5.12067 5.14292 5.16424 5.18481 5.18723 5.20796 5.22011 5.22859 5.25358 5.26967 5.28341 5.28550 5.30289 5.31734 5.34856 5.37014 5.40020 5.40936 5.43314 5.46323 5.48983 5.49533 5.51491 5.52823 5.56301 5.59211 5.61964 5.64048 5.65203 5.67881 5.70873 5.72883 5.73591 5.74672 5.81012 5.82344 5.84706 5.86139 5.87527 5.89331 5.93251 6.00457 6.01777 6.03310 6.10048 6.15567 6.22369 6.32871 6.34316 6.36774 6.38112 6.39144 6.47360 6.50902 6.52158 6.63777 6.65785 6.71922 6.75239 6.75979 6.80533 6.87747 6.90179 6.93530 6.95056 6.95422 7.03495 7.10372 7.14754 7.14837 7.15670 7.17930 7.18910 7.22406 7.24524 7.26345 7.28269 7.29731 7.30660 7.30901 7.31810 7.32522 7.34317 7.35126 7.37986 7.41648 7.43107 7.44364 7.45162 7.46398 7.48531 7.51304 7.52608 7.53657 7.55626 7.57213 7.59726 7.61652 7.62394 7.63171 7.65259 7.66156 7.71334 7.72976 7.75760 7.78954 7.84819 7.87759 7.91362 7.93375 7.94543 7.95339 7.95603 7.97755 7.98653 8.03569 8.05902 8.08719 8.12649 8.18559 8.21299 8.26150 8.30128 8.31496 8.32764 8.38741 8.44795 8.46551 8.51548 8.57716 8.71963 8.84635 9.01620 9.35058 10.05935 10.07423 10.28560 10.41893 10.46951 10.53247 10.72354 10.72931 11.07847 11.19034 11.24208 11.54110 14.35198 14.37420 14.39601 14.44698 14.46300 14.47687 14.48713 14.63175 14.67002 14.72482 14.86074 14.89187 15.03268 15.08515 15.21990 19.35637 19.39237 19.40539 19.51358 19.74896 24.10882 24.29322 24.36422 24.83773 24.93514 24.97099 25.04711 25.19961 25.33782 25.38588 25.41919 25.63603 25.76446 26.11893 26.15257 27.10673 27.14988 28.27414 28.49846 36.09128 36.33294 50.17546 50.24940 50.46616 67.04373 216.06512 216.08739 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 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 H -0.381178 -0.354553 -0.593929 -0.657359 -0.521196 -0.791188 -1.168208 -0.887942 0.957296 0.265805 -0.369204 -0.364112 -0.253327 0.151041 0.334648 -0.097106 -0.572414 1.639857 1.224070 0.859085 -0.222697 0.161264 0.175915 0.164489 0.255929 0.245566 0.167312 0.166011 0.162178 0.303944 -0.00000 -1.6406 5.9676 -4.7800 7.8199 -128.1988 -110.4993 -143.2512 -1.1990 -0.2329 4.9911 -0.8823 16.8171 -15.9348 -1.1990 -0.2329 4.9911 -100.5746 68.6279 3.8091 -38.3865 38.5582 -43.4070 14.3327 9.9876 -36.4469 -26.9485 -9268.1056 -1731.6550 -378.8109 443.4228 -10.8402 20.7439 61.2816 28.4687 30.7870 -1550.0551 -1796.6257 -455.2009 68.3908 72.3083 -24.6956 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-09-08T00:00:00.000 0 Single Point halauxifen CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6591105 RMSD=5.130e-09 Dipole=-0.6953168,-2.3282321,1.8871565 Quadrupole=-0.6410021,12.5279348,-11.8869327,0.9975028,0.3471971,3.5645031 PG=C01 [X(C13H9Cl2F1N2O3)] 0 -4.9155818086 -0.7912147864 -0.019282893 0 5.3967963277 1.3445385984 0.2945256935 0 1.6228214177 -1.837011074 -0.7993926412 0 4.2322714692 -1.20288099 -0.765075784 0 -4.2585651978 2.2628916598 0.5822050961 0 -3.3714887361 2.5606091092 -1.4660269174 0 -1.3061378276 0.951531742 -0.1280205003 0 -2.8062272388 -2.8874792844 0.5875033294 0 0.9666743064 0.2446474508 0.1613638554 0 -0.4821022797 -0.0839414874 0.123618005 0 1.9578408848 -0.630238982 -0.2796792599 0 -0.9524335074 -1.368045865 0.3646165747 0 1.3949197585 1.492270426 0.6390944293 0 -2.3326318542 -1.6395231353 0.3363505204 0 3.3212173228 -0.3253783575 -0.2562249672 0 -2.6173824144 0.7153608781 -0.1355471038 0 2.7386973465 1.8348848678 0.6851561719 0 -3.1779706152 -0.5385597807 0.0767245001 0 3.6948006223 0.9252751561 0.2420913039 0 -3.4539253014 1.9351923887 -0.4341828129 0 4.6161872532 -2.267385992 0.1362769987 0 -0.2697231078 -2.1784125825 0.5817938602 0 0.6512837475 2.1989610935 0.9835002211 0 3.0464602121 2.8004165595 1.0655360749 0 -2.1555697961 -3.6591476084 0.5919011976 0 -3.7685786484 -3.116914682 0.390560759 0 3.7510896044 -2.8817832668 0.3995576563 0 5.0722773169 -1.8545362863 1.0405656317 0 5.3458672849 -2.8690748422 -0.4041352369 0 -4.7802356433 3.0494428134 0.342189823