Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization halauxifen CONF10 octanol EM64L-G16RevC.01 12-Sep-2024 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:-4.9405,-.7193,-.1727;5.3149,1.1876,-.434;1.6037,-2.0615,.3766;4.1937,-1.4775,.168;-2.7338,3.027,.3301;-4.5018,1.8814,1.0597;-1.3035,.8587,.1667;-2.9549,-2.7881,-.8602;.9244,.1328,-.186;-.5245,-.1701,-.1525;1.9202,-.8042,.0502;-1.0433,-1.4077,-.4903;1.3416,1.4361,-.4654;-2.4289,-1.607,-.4932;3.2771,-.507,-.0216;-2.6169,.6995,.1769;2.6786,1.7738,-.5388;-3.2304,-.5057,-.1323;3.641,.801,-.3169;-3.4016,1.9131,.5728;4.6428,-1.6274,1.5136;-.4084,-2.2261,-.7968;.5936,2.196,-.6421;2.9705,2.7885,-.7708;-2.3502,-3.5846,-.9646;-3.9294,-2.9869,-.7171;3.8263,-1.9011,2.1855;5.1171,-.7174,1.8875;5.3784,-2.4288,1.5116;-3.2626,3.7878,.6155; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484857/Gau-674840.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484857/" chk=opt-b3lyp-pople.chk #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 CONF10 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 1.7239 1.722 1.337 1.3483 1.4265 1.3212 0.9695 1.2035 1.3294 1.3231 1.344 1.0054 1.0048 1.4807 1.3876 1.3966 1.3837 1.391 1.3999 1.0802 1.3809 1.0809 1.4091 1.3894 1.3872 1.4985 1.3862 1.081 1.0922 1.0922 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 29 114.9806 109.3803 119.3652 119.2867 120.9671 116.1866 124.0699 119.1966 116.7331 114.8641 122.0801 122.9819 120.4473 116.3908 123.1593 119.9306 121.7666 118.2508 121.8743 118.8177 119.3025 120.8668 122.2921 116.8176 120.1394 121.9706 117.8787 122.8094 115.1136 122.068 119.4733 120.1589 120.3675 117.474 123.4767 118.9856 118.7108 120.4244 120.8534 123.9568 111.6905 124.3512 111.7963 111.8434 106.7753 108.8359 108.7815 108.7079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -91.7472 89.5021 61.7741 -60.5638 -179.3634 0.7877 -178.789 177.628 0.6677 0.0661 178.9912 11.6486 -170.1725 169.5657 -12.2554 152.5091 -30.5612 -27.2384 149.6912 -2.3983 178.2052 177.3549 -2.0415 -178.5874 0.5487 1.6467 -179.2171 -0.4545 176.8757 -177.1665 0.1637 3.195 -178.0041 -177.3859 1.4151 177.8147 -0.4604 0.3913 -177.8837 -0.6738 179.1316 -179.8059 -0.0005 0.0851 -177.1132 178.3336 1.1353 -0.3303 178.4478 -179.1079 -0.3299 -178.0061 -0.9864 3.1424 -179.8379 25.1596 -154.4151 -155.9065 24.5188 178.7413 -0.0158 -1.0637 -179.8208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1886.0737211493 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= 1.22D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 8.09D-07 NBFU= 529 Berny optimization. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00300 0.01028 0.01303 0.01833 0.01926 0.02058 0.02162 0.02180 0.02192 0.02227 0.02242 0.02255 0.02260 0.02268 0.02298 0.02310 0.02318 0.02431 0.02441 0.02555 0.02708 0.02810 0.02908 0.07284 0.10203 0.10673 0.15062 0.15806 0.15938 0.15995 0.16001 0.16008 0.16053 0.16134 0.16668 0.21025 0.22445 0.23087 0.23393 0.24197 0.24616 0.24744 0.24986 0.24995 0.24998 0.25043 0.25068 0.25237 0.25984 0.26914 0.30096 0.31815 0.32350 0.33243 0.34550 0.34599 0.35035 0.35686 0.35844 0.35887 0.36041 0.37414 0.38878 0.42226 0.42962 0.44340 0.44802 0.46721 0.46841 0.47127 0.47415 0.47894 0.48494 0.50919 0.52511 0.52783 0.53648 0.55641 0.56845 0.57309 0.60369 0.63758 1.01657 -9.95896128e-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 3.32001 3.31419 2.56227 2.57753 2.73519 2.52901 1.83926 2.28810 2.54282 2.52093 2.56759 1.90751 1.90650 2.80839 2.63352 2.65084 2.62362 2.63990 2.65792 2.04420 2.62212 2.04512 2.67017 2.64047 2.63114 2.84700 2.63067 2.04553 2.06604 2.06656 2.05847 1.99997 1.90250 2.06114 2.06832 2.09940 2.02788 2.14905 2.09684 2.03727 2.01663 2.13653 2.12952 2.09867 2.02953 2.15475 2.10108 2.10958 2.07222 2.12481 2.07068 2.08767 2.11098 2.14142 2.03011 2.09709 2.13433 2.05112 2.15515 1.99927 2.12781 2.08635 2.10313 2.09371 2.07222 2.12818 2.08203 2.07674 2.09444 2.11200 2.16168 1.95550 2.16559 1.92985 1.92736 1.84967 1.92058 1.91802 1.91724 -1.49734 1.68384 1.07220 -1.05768 -3.13321 0.03598 -3.07573 3.13288 0.02473 -0.02183 3.07334 0.23329 -2.94935 2.92108 -0.26156 2.53522 -0.63966 -0.59724 2.51106 -0.02039 -3.13803 3.11236 -0.00528 -3.13728 -0.00460 0.01288 -3.13763 -0.00771 3.10697 -3.11372 0.00096 0.05791 -3.12142 -3.10676 -0.00290 3.09077 -0.01229 -0.02449 -3.12754 -0.01215 3.12785 3.13845 -0.00474 0.01362 -3.08725 3.11594 0.01507 -0.03308 3.10694 -3.13607 0.00395 -3.09771 0.00181 0.09363 -3.09004 0.88144 -2.23020 -2.30577 0.86578 -3.13983 0.00335 0.00335 -3.13666 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00003 0.00003 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00022 -0.00022 0.00010 0.00011 0.00010 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00010 -0.00008 0.00011 0.00013 -0.00006 -0.00004 -0.00006 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00004 -0.00004 -0.00003 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00003 0.00005 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00004 0.00004 -0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00020 0.00017 0.00024 0.00026 0.00025 0.00003 0.00007 -0.00011 0.00001 0.00003 -0.00000 -0.00004 -0.00002 0.00003 0.00004 0.00006 -0.00006 0.00005 -0.00007 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00003 0.00007 0.00010 -0.00001 0.00002 0.00002 0.00005 0.00007 0.00006 0.00004 0.00003 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00004 -0.00007 -0.00003 -0.00003 0.00001 0.00014 0.00018 0.00010 0.00014 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00008 -0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00003 -0.00004 -0.00000 -0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00004 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00005 0.00005 -0.00001 0.00006 0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00034 0.00036 0.00036 0.00004 0.00008 -0.00011 -0.00001 0.00004 0.00001 -0.00013 -0.00011 0.00014 0.00017 -0.00000 -0.00010 -0.00001 -0.00011 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00004 -0.00001 0.00006 0.00010 -0.00000 0.00003 0.00002 0.00005 0.00009 0.00006 0.00006 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00006 0.00003 -0.00003 -0.00000 -0.00001 -0.00004 -0.00004 -0.00008 -0.00002 -0.00005 0.00002 0.00014 0.00017 0.00010 0.00014 0.00000 0.00001 -0.00000 0.00000 3.31996 3.31414 2.56222 2.57746 2.73515 2.52900 1.83927 2.28807 2.54279 2.52095 2.56756 1.90751 1.90650 2.80841 2.63352 2.65082 2.62364 2.63991 2.65791 2.04421 2.62214 2.04512 2.67021 2.64051 2.63110 2.84706 2.63066 2.04553 2.06605 2.06656 2.05846 2.00002 1.90255 2.06114 2.06838 2.09944 2.02789 2.14903 2.09683 2.03729 2.01666 2.13655 2.12947 2.09867 2.02954 2.15474 2.10108 2.10957 2.07223 2.12480 2.07069 2.08766 2.11101 2.14140 2.03010 2.09709 2.13434 2.05111 2.15516 1.99923 2.12783 2.08635 2.10312 2.09371 2.07225 2.12816 2.08203 2.07673 2.09445 2.11200 2.16170 1.95547 2.16560 1.92983 1.92738 1.84970 1.92057 1.91802 1.91724 -1.49736 1.68379 1.07254 -1.05732 -3.13286 0.03603 -3.07565 3.13277 0.02471 -0.02179 3.07335 0.23316 -2.94945 2.92122 -0.26139 2.53522 -0.63977 -0.59725 2.51095 -0.02041 -3.13807 3.11235 -0.00532 -3.13727 -0.00458 0.01288 -3.13762 -0.00775 3.10696 -3.11366 0.00106 0.05791 -3.12139 -3.10673 -0.00285 3.09085 -0.01223 -0.02443 -3.12751 -0.01213 3.12787 3.13845 -0.00473 0.01362 -3.08731 3.11597 0.01504 -0.03308 3.10694 -3.13611 0.00391 -3.09779 0.00179 0.09359 -3.09002 0.88157 -2.23003 -2.30567 0.86592 -3.13983 0.00335 0.00335 -3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.000647 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.305876e-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 1.7569 1.7538 1.3559 1.364 1.4474 1.3383 0.9733 1.2108 1.3456 1.334 1.3587 1.0094 1.0089 1.4861 1.3936 1.4028 1.3884 1.397 1.4065 1.0817 1.3876 1.0822 1.413 1.3973 1.3923 1.5066 1.3921 1.0824 1.0933 1.0936 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 29 114.5896 109.0052 118.0947 118.5058 120.2865 116.1892 123.1315 120.1398 116.7268 115.5444 122.4144 122.0125 120.2449 116.2837 123.4582 120.383 120.8699 118.7296 121.7424 118.6411 119.6145 120.9501 122.6943 116.3167 120.1543 122.2881 117.5205 123.481 114.5495 121.9143 119.539 120.5002 119.9607 118.7297 121.936 119.2915 118.9885 120.0025 121.0089 123.8552 112.0418 124.0792 110.5721 110.4299 105.9784 110.0413 109.8943 109.85 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -85.7914 96.4771 61.4325 -60.6009 -179.5198 2.0618 -176.2264 179.501 1.4167 -1.2509 176.0894 13.3667 -168.9851 167.3655 -14.9863 145.2573 -36.6501 -34.2193 143.8734 -1.1682 -179.796 178.325 -0.3028 -179.7526 -0.2638 0.7381 -179.773 -0.4417 178.0165 -178.4031 0.0551 3.3181 -178.8443 -178.004 -0.1664 177.0878 -0.7042 -1.4031 -179.1951 -0.6961 179.2124 179.8199 -0.2716 0.7803 -176.8864 178.5302 0.8635 -1.8953 178.0147 -179.6835 0.2265 -177.4855 0.1035 5.3647 -177.0463 50.5026 -127.7812 -132.1108 49.6055 -179.8992 0.1917 0.1918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317911450 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:-4.9405,-.7193,-.1727;5.3149,1.1876,-.434;1.6037,-2.0615,.3766;4.1937,-1.4775,.168;-2.7338,3.027,.3301;-4.5018,1.8814,1.0597;-1.3035,.8587,.1667;-2.9549,-2.7881,-.8602;.9244,.1328,-.186;-.5245,-.1701,-.1525;1.9202,-.8042,.0502;-1.0433,-1.4077,-.4903;1.3416,1.4361,-.4654;-2.4289,-1.607,-.4932;3.2771,-.507,-.0216;-2.6169,.6995,.1769;2.6786,1.7738,-.5388;-3.2304,-.5057,-.1323;3.641,.801,-.3169;-3.4016,1.9131,.5728;4.6428,-1.6274,1.5136;-.4084,-2.2261,-.7968;.5936,2.196,-.6421;2.9705,2.7885,-.7708;-2.3502,-3.5846,-.9646;-3.9294,-2.9869,-.7172;3.8263,-1.9011,2.1855;5.1171,-.7174,1.8875;5.3784,-2.4288,1.5116;-3.2626,3.7878,.6155; 0.000000 10.434520 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9.285569 9.722715 10.826504 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:-4.9916,-.7558,-.1312;5.3553,1.1982,-.471;1.5457,-1.9814,.5053;4.168,-1.4322,.3501;-3.1559,2.9856,-.0061;-4.2713,1.8018,1.5486;-1.3406,.8983,.1108;-2.9397,-2.8234,-.9196;.9094,.1751,-.2874;-.5444,-.1291,-.2373;1.893,-.7461,.0673;-1.0463,-1.3805,-.5686;1.35,1.4426,-.6961;-2.4318,-1.6213,-.5413;3.2611,-.4662,.0267;-2.6563,.6842,.1619;2.6991,1.7609,-.76;-3.2485,-.5368,-.1497;3.647,.8081,-.3973;-3.4633,1.8596,.6487;4.4555,-1.539,1.7646;-.3855,-2.18,-.8756;.612,2.1834,-.975;3.0172,2.7414,-1.0904;-2.3065,-3.6025,-1.0241;-3.9013,-3.0547,-.7207;3.5514,-1.7985,2.3219;4.8716,-.6006,2.1415;5.1922,-2.3356,1.8616;-3.6564,3.7246,.382; 0.5485825 0.1208067 0.1051971 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= 543 543 543 543 543 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= 1.36D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.54D-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= 543 543 543 543 543 MxSgAt= 30 MxSgA2= 30. 1 1.96533267e-01 -1.18553105e+00 -9.47390769e-02 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 -0.015032795 -0.002824921 -0.000911447 0.014792089 0.004743721 -0.001127937 -0.003480414 -0.013747554 0.003304350 0.005276979 -0.009748587 -0.005189028 0.007865317 0.014146224 -0.003515954 -0.014594875 0.003044285 0.008403839 0.003812227 0.009532747 0.003056002 -0.003777647 -0.009842111 -0.003913476 -0.002578560 0.000042282 0.000244461 0.006275703 -0.003939920 -0.001483548 0.001310586 0.006521000 -0.002943177 0.001647233 -0.004099545 -0.002178798 -0.001448246 0.004317995 -0.001931824 0.004452117 0.004269371 0.002605448 -0.004903488 0.004765922 0.000988077 -0.005274647 0.002014045 0.002081925 -0.000106055 0.004509013 -0.000448679 0.004240015 -0.000966104 -0.001292664 -0.006206958 0.000546662 -0.001503928 0.005210267 -0.010200350 -0.003144983 0.005391025 -0.003003461 0.011424236 0.001444009 -0.000352037 0.000537454 -0.000803288 -0.000071742 -0.000058025 0.001045012 0.000762390 -0.000306881 0.002351684 -0.002251441 -0.000547371 -0.003161493 -0.000427257 0.000257091 -0.002919293 -0.000269401 -0.000848931 0.000161510 0.002283255 -0.001323942 0.000937895 -0.001258266 -0.001270480 -0.001925909 0.001503784 0.001038191 0.015032795 0.005150287 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.58462174020 -1856.58462404917 -0.000002308969 -1856.58462406764 -0.000000018476 -1856.58462407644 -0.000000008801 -1856.58462407838 -0.000000001943 -1856.58462407850 -0.000000000111 -1856.58462407839 0.000000000107 -1856.58462407846 -0.000000000075 -1856.58462407847 -0.000000000008 -1856.58462408 9 1.850826168828e+03 -8.119271421532e+03 2.541437294996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323998946 LenY= 11323692584 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) PT31167.500S 2024-09-12T05:04:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.330871 0.338495 -0.210032 -0.180067 -0.233047 -0.339239 0.124791 -0.338847 1.044089 0.083127 -0.771123 -0.218112 -0.328140 -1.623835 -0.795840 -0.642640 -0.637786 1.633537 1.221636 -0.094724 -0.315687 0.169804 0.177673 0.176848 0.306371 0.274364 0.164936 0.164896 0.175200 0.342484 -0.00000 -101.57132 -101.56593 -24.70872 -19.18465 -19.15903 -19.13519 -14.34170 -14.32456 -10.32945 -10.27943 -10.25657 -10.25623 -10.25334 -10.25171 -10.24531 -10.23772 -10.21901 -10.20890 -10.19454 -10.19376 -10.19244 -9.48584 -9.48044 -7.25048 -7.24509 -7.24066 -7.24030 -7.23536 -7.23479 -1.24812 -1.12944 -1.07424 -1.04151 -0.97888 -0.94603 -0.90527 -0.88389 -0.85966 -0.80636 -0.78749 -0.77193 -0.74941 -0.70101 -0.69698 -0.65784 -0.63991 -0.62611 -0.61367 -0.57165 -0.55963 -0.55270 -0.52747 -0.52153 -0.51048 -0.50336 -0.49453 -0.49091 -0.48364 -0.47854 -0.46406 -0.46177 -0.45659 -0.44766 -0.43848 -0.43271 -0.42308 -0.41070 -0.40149 -0.39696 -0.38326 -0.37634 -0.36350 -0.35874 -0.35280 -0.34434 -0.33402 -0.32765 -0.31505 -0.29960 -0.28722 -0.28154 -0.26282 -0.24926 -0.24245 -0.06454 -0.05558 -0.02646 -0.00901 -0.00794 -0.00363 0.00256 0.00937 0.01440 0.01654 0.02623 0.02980 0.03752 0.04259 0.04343 0.05196 0.05379 0.05600 0.06096 0.06566 0.07184 0.07584 0.07791 0.08578 0.08764 0.09246 0.09443 0.09812 0.10008 0.10997 0.11174 0.11332 0.11774 0.12024 0.12746 0.12832 0.13069 0.13897 0.14207 0.14383 0.14683 0.15027 0.15445 0.15680 0.16141 0.16497 0.17155 0.17223 0.17795 0.18265 0.18637 0.18778 0.18978 0.19349 0.19589 0.19784 0.20118 0.20689 0.20978 0.21226 0.21756 0.21927 0.22318 0.22852 0.23168 0.23411 0.23530 0.23985 0.24084 0.24372 0.24759 0.25227 0.25471 0.25915 0.26024 0.26460 0.27051 0.27244 0.27499 0.27747 0.28243 0.28816 0.29257 0.29935 0.30001 0.30258 0.30617 0.30795 0.31264 0.31558 0.31887 0.32538 0.32666 0.33036 0.33544 0.33635 0.34053 0.34628 0.34880 0.35319 0.36075 0.36506 0.36719 0.38481 0.38498 0.38880 0.39509 0.40355 0.41206 0.41841 0.43328 0.43555 0.44340 0.44918 0.45604 0.45936 0.46429 0.46889 0.47282 0.47324 0.49065 0.49189 0.50324 0.52277 0.52889 0.54038 0.54183 0.55013 0.55683 0.56423 0.57032 0.58143 0.58276 0.59142 0.60097 0.60651 0.61272 0.61771 0.62505 0.63147 0.63799 0.64425 0.65132 0.66600 0.66768 0.67075 0.67797 0.68916 0.69098 0.69704 0.69871 0.70468 0.71431 0.72543 0.72793 0.74121 0.74438 0.74855 0.75446 0.76839 0.77922 0.78368 0.79607 0.81124 0.82378 0.82635 0.83386 0.84206 0.84797 0.85773 0.85931 0.86226 0.86637 0.87344 0.88286 0.88797 0.89236 0.89440 0.90463 0.91735 0.92160 0.93056 0.94129 0.94765 0.94894 0.95618 0.96295 0.96631 0.98237 0.98395 0.99501 1.00326 1.00810 1.02228 1.02786 1.04048 1.04531 1.05320 1.07660 1.08560 1.09985 1.10743 1.11125 1.12143 1.12911 1.13581 1.15411 1.16011 1.17431 1.17919 1.18626 1.20411 1.21865 1.22674 1.24322 1.25043 1.27203 1.28053 1.28333 1.29575 1.30329 1.32045 1.33212 1.34067 1.34602 1.36746 1.37822 1.39576 1.42634 1.44343 1.44970 1.45476 1.47585 1.49248 1.49873 1.50138 1.50413 1.52261 1.53103 1.54083 1.55459 1.55881 1.56027 1.56513 1.57375 1.57808 1.59465 1.59957 1.61263 1.62396 1.63475 1.63746 1.65040 1.66301 1.68339 1.69285 1.70206 1.72195 1.73502 1.74334 1.75860 1.75975 1.77269 1.79687 1.79927 1.80802 1.83525 1.84505 1.86201 1.87740 1.88605 1.89547 1.90487 1.91319 1.92778 1.93861 1.94502 1.95107 1.97308 1.98418 1.99276 2.00306 2.00842 2.03575 2.04389 2.06609 2.08870 2.10572 2.11685 2.13759 2.15320 2.17569 2.18289 2.19413 2.21093 2.21750 2.22861 2.25157 2.26440 2.29004 2.29845 2.31550 2.32723 2.37153 2.38560 2.40051 2.40433 2.43025 2.46679 2.47972 2.51240 2.51531 2.52529 2.52853 2.54321 2.55434 2.56923 2.57853 2.58970 2.59694 2.61152 2.63333 2.63829 2.64430 2.66299 2.67302 2.71099 2.72366 2.73732 2.74918 2.75434 2.76433 2.77478 2.79532 2.80497 2.82320 2.83599 2.84418 2.85132 2.86487 2.88291 2.90356 2.91216 2.92254 2.97070 2.98525 3.00972 3.01353 3.03220 3.03971 3.05115 3.06428 3.07917 3.09030 3.10120 3.12639 3.15162 3.15933 3.16814 3.17542 3.19972 3.21480 3.24343 3.28930 3.29912 3.35232 3.35948 3.37116 3.37654 3.39326 3.41194 3.45355 3.50547 3.58578 3.59332 3.61962 3.65873 3.72247 3.75727 3.78780 3.79948 3.81907 3.82031 3.85812 3.87565 3.92739 3.94149 3.96530 3.97053 3.97809 4.00854 4.05115 4.08438 4.10508 4.11696 4.19569 4.29916 4.46601 4.55023 4.76233 4.82642 4.87439 4.99315 5.02461 5.05157 5.14846 5.15787 5.25720 5.34626 5.40060 5.58761 5.72700 5.83654 6.35119 6.51647 6.76571 9.78755 9.78962 23.47270 23.63796 23.79402 23.86047 23.86962 23.90504 23.92005 23.94804 24.00562 24.01477 24.04046 24.09788 24.15367 25.84588 25.85290 26.17363 26.24188 26.62468 26.70339 35.65149 35.68963 49.85517 49.95073 49.98720 66.81132 215.78126 215.78638 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 0.383903 0.364286 -0.215336 -0.191878 -0.208822 -0.334810 0.142686 -0.338548 0.936733 0.133216 -0.719702 -0.245883 -0.287457 -1.560939 -0.830678 -0.680825 -0.585355 1.727673 1.202556 -0.343049 -0.309364 0.173422 0.178860 0.180869 0.305653 0.277604 0.168742 0.170128 0.177262 0.329055 -0.00000 -3.51031588e-02 -1.13554659e+00 -4.39553189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0892 -2.8863 -1.1172 3.0962 -147.4306 -108.3418 -136.3666 9.1641 18.3350 -1.9035 -16.7176 22.3712 -5.6536 9.1641 18.3350 -1.9035 8.0748 -7.0921 13.8397 -78.7567 -32.7067 5.9126 42.2816 -15.5926 -9.6078 -16.4611 -9979.1246 -1458.7876 -551.6602 3.3957 445.6775 -71.7350 66.4102 67.8426 -33.0280 -1621.3960 -1742.1726 -410.7217 -111.1578 33.5056 -19.8413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5846241 4.32E-9 1.033E-5 -11.9226477,16.5921058,-4.6694581,6.5360481,13.9864008,-0.8208652 C01 [X(C13H9Cl2F1N2O3)] -0.0521743 -1.1172203 -0.4827026 0.000008510 0.000011582 0.000007269 -0.000008023 -0.000010982 -0.000003665 0.000002661 0.000012656 -0.000005374 -0.000021010 0.000011201 0.000009519 0.000003239 -0.000004771 0.000007288 0.000015584 0.000005956 -0.000004616 0.000017923 -0.000004421 0.000000535 -0.000000163 0.000015970 0.000014174 0.000010836 0.000004807 -0.000006682 -0.000012755 0.000017919 0.000012829 -0.000009196 -0.000022296 0.000007264 -0.000005665 -0.000003180 -0.000002631 -0.000006875 -0.000005194 -0.000000445 0.000009452 -0.000015467 -0.000008778 0.000017012 -0.000033545 -0.000000662 -0.000008628 -0.000017268 -0.000004867 0.000005665 -0.000005567 -0.000002580 -0.000017201 0.000019536 0.000006464 0.000015984 0.000011923 -0.000008208 -0.000011990 0.000023317 0.000012385 0.000000520 -0.000010325 -0.000024625 -0.000003210 0.000001119 0.000000740 0.000003271 0.000000114 -0.000000461 0.000003172 -0.000003693 -0.000002630 -0.000008589 0.000002428 0.000000368 -0.000005355 0.000005158 0.000001431 -0.000002503 -0.000006133 -0.000002441 0.000000219 -0.000005159 -0.000002145 -0.000000216 -0.000006203 -0.000003133 0.000007331 0.000010518 0.000003674 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:-4.9459,-.71,-.0679;5.414,1.1598,-.4756;1.5871,-2.0199,.4296;4.2123,-1.4894,.2594;-3.0722,3.0065,.1765;-4.178,1.7735,1.6995;-1.276,.8996,.1872;-2.9253,-2.7643,-.9643;.9612,.1716,-.27;-.4947,-.1209,-.2115;1.9405,-.7718,.035;-1.0133,-1.3537,-.584;1.4087,1.4499,-.6354;-2.4005,-1.5825,-.5469;3.3105,-.5032,-.0138;-2.5929,.6958,.2483;2.7598,1.7579,-.7057;-3.2012,-.5066,-.1022;3.7031,.7829,-.3934;-3.3817,1.8588,.7914;4.5178,-1.6538,1.6645;-.3646,-2.1468,-.9309;.6742,2.2077,-.8751;3.083,2.7475,-1.0022;-2.3012,-3.5446,-1.1078;-3.8863,-2.9943,-.7612;3.6189,-1.9264,2.2238;4.9482,-.7346,2.0717;5.2479,-2.4604,1.7203;-3.5601,3.7345,.5999; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization halauxifen CONF10 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:-4.9459,-.71,-.0679;5.414,1.1598,-.4756;1.5871,-2.0199,.4296;4.2123,-1.4894,.2594;-3.0722,3.0065,.1765;-4.178,1.7735,1.6995;-1.276,.8996,.1872;-2.9253,-2.7643,-.9643;.9612,.1716,-.27;-.4947,-.1209,-.2115;1.9405,-.7718,.035;-1.0133,-1.3537,-.584;1.4087,1.4499,-.6354;-2.4005,-1.5825,-.5469;3.3105,-.5032,-.0138;-2.5929,.6958,.2483;2.7598,1.7579,-.7057;-3.2012,-.5066,-.1022;3.7031,.7829,-.3934;-3.3817,1.8588,.7914;4.5178,-1.6538,1.6645;-.3646,-2.1468,-.9309;.6742,2.2077,-.8751;3.083,2.7475,-1.0022;-2.3012,-3.5446,-1.1078;-3.8863,-2.9943,-.7612;3.6189,-1.9264,2.2238;4.9482,-.7346,2.0717;5.2479,-2.4604,1.7203;-3.5601,3.7345,.5999; Optimization halauxifen CONF10 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: "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 1.7569 1.7538 1.3559 1.364 1.4474 1.3383 0.9733 1.2108 1.3456 1.334 1.3587 1.0094 1.0089 1.4861 1.3936 1.4028 1.3884 1.397 1.4065 1.0817 1.3876 1.0822 1.413 1.3973 1.3923 1.5066 1.3921 1.0824 1.0933 1.0936 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 29 114.5896 109.0052 118.0947 118.5058 120.2865 116.1892 123.1315 120.1398 116.7268 115.5444 122.4144 122.0125 120.2449 116.2837 123.4582 120.383 120.8699 118.7296 121.7424 118.6411 119.6145 120.9501 122.6943 116.3167 120.1543 122.2881 117.5205 123.481 114.5495 121.9143 119.539 120.5002 119.9607 118.7297 121.936 119.2915 118.9885 120.0025 121.0089 123.8552 112.0418 124.0792 110.5721 110.4299 105.9784 110.0413 109.8943 109.85 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -85.7914 96.4771 61.4325 -60.6009 -179.5198 2.0618 -176.2264 179.501 1.4167 -1.2509 176.0894 13.3667 -168.9851 167.3655 -14.9863 145.2573 -36.6501 -34.2193 143.8734 -1.1682 -179.796 178.325 -0.3028 -179.7526 -0.2638 0.7381 -179.773 -0.4417 178.0165 -178.4031 0.0551 3.3181 -178.8443 -178.004 -0.1664 177.0878 -0.7042 -1.4031 -179.1951 -0.6961 179.2124 179.8199 -0.2716 0.7803 -176.8864 178.5302 0.8635 -1.8953 178.0147 -179.6835 0.2265 -177.4855 0.1035 5.3647 -177.0463 50.5026 -127.7812 -132.1108 49.6055 -179.8992 0.1917 0.1918 -179.7174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00291 0.00301 0.00364 0.00429 0.00937 0.01033 0.01360 0.01629 0.01697 0.01757 0.01769 0.01987 0.02038 0.02117 0.02340 0.02398 0.02500 0.02642 0.02773 0.02825 0.02876 0.02962 0.03072 0.03390 0.06836 0.08422 0.08503 0.11305 0.11513 0.12056 0.12378 0.12513 0.14029 0.15699 0.15719 0.15813 0.17362 0.17540 0.17944 0.18402 0.18842 0.19098 0.19497 0.19790 0.19873 0.20224 0.20905 0.21582 0.22103 0.23053 0.23544 0.25448 0.25707 0.26430 0.28197 0.31745 0.32204 0.33202 0.33329 0.34026 0.34455 0.35159 0.35987 0.36215 0.36292 0.36914 0.37836 0.40556 0.40811 0.41100 0.43349 0.45001 0.45118 0.46559 0.46976 0.47181 0.47901 0.48416 0.49569 0.49933 0.51287 0.51782 0.53970 0.83510 Angle between quadratic step and forces= 75.29 degrees. 1 2 0.00031506 0.00000013 0.00000013 0.00000003 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 3.32001 3.31419 2.56227 2.57753 2.73519 2.52901 1.83926 2.28810 2.54282 2.52093 2.56759 1.90751 1.90650 2.80839 2.63352 2.65084 2.62362 2.63990 2.65792 2.04420 2.62212 2.04512 2.67017 2.64047 2.63114 2.84700 2.63067 2.04553 2.06604 2.06656 2.05847 1.99997 1.90250 2.06114 2.06832 2.09940 2.02788 2.14905 2.09684 2.03727 2.01663 2.13653 2.12952 2.09867 2.02953 2.15475 2.10108 2.10958 2.07222 2.12481 2.07068 2.08767 2.11098 2.14142 2.03011 2.09709 2.13433 2.05112 2.15515 1.99927 2.12781 2.08635 2.10313 2.09371 2.07222 2.12818 2.08203 2.07674 2.09444 2.11200 2.16168 1.95550 2.16559 1.92985 1.92736 1.84967 1.92058 1.91802 1.91724 -1.49734 1.68384 1.07220 -1.05768 -3.13321 0.03598 -3.07573 3.13288 0.02473 -0.02183 3.07334 0.23329 -2.94935 2.92108 -0.26156 2.53522 -0.63966 -0.59724 2.51106 -0.02039 -3.13803 3.11236 -0.00528 -3.13728 -0.00460 0.01288 -3.13763 -0.00771 3.10697 -3.11372 0.00096 0.05791 -3.12142 -3.10676 -0.00290 3.09077 -0.01229 -0.02449 -3.12754 -0.01215 3.12785 3.13845 -0.00474 0.01362 -3.08725 3.11594 0.01507 -0.03308 3.10694 -3.13607 0.00395 -3.09771 0.00181 0.09363 -3.09004 0.88144 -2.23020 -2.30577 0.86578 -3.13983 0.00335 0.00335 -3.13666 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 -0.00007 -0.00006 -0.00002 0.00001 -0.00002 -0.00004 0.00004 -0.00008 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00007 0.00005 -0.00005 0.00006 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00007 0.00005 -0.00002 0.00017 0.00015 0.00013 -0.00001 -0.00000 0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00003 -0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 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0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00003 -0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00045 0.00041 0.00067 0.00069 0.00069 0.00005 0.00009 -0.00006 -0.00001 0.00004 0.00001 -0.00055 -0.00045 0.00059 0.00069 -0.00005 -0.00010 -0.00004 -0.00009 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00006 -0.00002 0.00001 0.00000 0.00004 0.00015 0.00006 0.00011 0.00002 -0.00000 0.00003 -0.00002 0.00001 -0.00006 -0.00013 0.00004 -0.00004 -0.00004 -0.00001 -0.00007 -0.00005 -0.00009 -0.00001 -0.00005 0.00002 0.00024 0.00029 0.00021 0.00026 0.00006 0.00003 0.00003 0.00000 3.31996 3.31414 2.56223 2.57746 2.73512 2.52898 1.83927 2.28808 2.54279 2.52097 2.56751 1.90750 1.90649 2.80842 2.63353 2.65082 2.62364 2.63991 2.65791 2.04420 2.62214 2.04512 2.67023 2.64051 2.63109 2.84706 2.63066 2.04553 2.06605 2.06657 2.05847 2.00004 1.90255 2.06112 2.06849 2.09955 2.02801 2.14903 2.09683 2.03729 2.01665 2.13656 2.12947 2.09868 2.02953 2.15474 2.10108 2.10957 2.07223 2.12480 2.07069 2.08766 2.11102 2.14139 2.03009 2.09712 2.13430 2.05112 2.15517 1.99922 2.12783 2.08636 2.10312 2.09371 2.07226 2.12816 2.08202 2.07673 2.09446 2.11199 2.16171 1.95548 2.16557 1.92986 1.92738 1.84970 1.92055 1.91802 1.91722 -1.49690 1.68425 1.07287 -1.05699 -3.13252 0.03603 -3.07564 3.13282 0.02472 -0.02180 3.07335 0.23275 -2.94979 2.92167 -0.26087 2.53517 -0.63976 -0.59728 2.51098 -0.02037 -3.13803 3.11237 -0.00529 -3.13729 -0.00461 0.01288 -3.13763 -0.00775 3.10698 -3.11371 0.00102 0.05789 -3.12141 -3.10676 -0.00287 3.09092 -0.01223 -0.02438 -3.12752 -0.01215 3.12787 3.13843 -0.00473 0.01356 -3.08738 3.11598 0.01503 -0.03311 3.10693 -3.13614 0.00391 -3.09779 0.00179 0.09358 -3.09002 0.88168 -2.22991 -2.30556 0.86604 -3.13977 0.00338 0.00338 -3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002083 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.372190e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 532 A 532 862 553 84 84 1870.4516545258 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 -0.0319597969 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.535203 0.000000 6.681564 5.057240 0.000000 9.197129 3.000442 2.683694 0.000000 4.169348 8.709240 6.858412 8.560579 0.000000 3.143525 9.854669 7.017060 9.116897 2.250012 0.000000 4.015536 6.727747 4.096250 5.986088 2.768701 3.387172 0.000000 3.017702 9.229317 4.781017 7.353026 5.884318 5.408998 4.179694 0.000000 5.975972 4.565766 2.384136 3.689002 4.950184 5.732090 2.396638 4.919948 0.000000 4.492346 6.051655 2.889852 4.924451 4.071193 4.561552 1.345605 3.669040 1.486134 0.000000 6.887462 4.007137 1.355895 2.392964 6.278761 6.832696 3.627996 5.351996 1.393597 2.532714 0.000000 4.018274 6.902111 2.869324 5.294897 4.881518 5.000994 2.396045 2.406248 2.514687 1.388360 3.073495 0.000000 6.735610 4.018974 3.633976 4.159343 4.812536 6.063640 2.861256 6.053963 1.402762 2.503964 2.380802 3.705223 0.000000 2.733068 8.282051 4.128660 6.662430 4.694019 4.412370 2.822113 1.358712 3.801956 2.425102 4.454244 1.406509 4.869662 0.000000 8.259217 2.720918 2.338271 1.363973 7.286498 8.012300 4.800411 6.700822 2.457707 3.829485 1.396975 4.443388 2.796036 5.836557 0.000000 2.759186 8.052945 4.988036 7.147450 2.360953 2.404189 1.334017 3.681463 3.629764 2.298033 4.769834 2.718208 4.166807 2.420790 6.029666 0.000000 8.116394 2.730443 4.115375 3.685909 6.029057 7.342931 4.221538 7.268901 2.437443 3.790224 2.760318 4.892137 1.387568 6.149217 2.427847 5.539829 0.000000 1.756873 8.782827 5.049813 7.487085 3.526490 3.065803 2.401567 2.432423 4.220633 2.736044 5.150365 2.395194 5.036194 1.412991 6.512333 1.392339 6.405143 0.000000 8.783016 1.753792 3.607129 2.418454 7.153609 8.214267 5.014199 7.539525 2.811982 4.297890 2.389098 5.181328 2.401643 6.547822 1.397276 6.329274 1.392089 7.029780 0.000000 3.128001 8.913934 6.313819 8.316384 1.338293 1.210811 2.391528 4.966295 4.778511 3.641417 5.984839 4.221584 5.015053 3.820566 7.142353 1.506570 6.322152 2.534998 7.263351 0.000000 9.667218 3.646902 3.201334 1.447399 9.030025 9.346971 6.501594 7.971433 4.441232 5.567329 3.174303 5.978230 4.958782 7.263572 2.366091 7.621654 4.510924 8.001326 3.291917 8.689295 0.000000 4.878326 6.673278 2.382451 4.774554 5.925751 6.068851 3.370648 2.634304 2.751260 2.153809 2.852502 1.081746 4.020946 2.147353 4.129034 3.799572 5.005910 3.379920 5.041689 5.302342 5.551344 0.000000 6.383663 4.870635 4.517613 5.241529 3.972343 5.510106 2.577382 6.138838 2.143429 2.688711 3.362953 3.951755 1.082230 4.891640 3.878264 3.771209 2.140258 4.794162 3.381768 4.398797 6.011210 4.477097 0.000000 8.791536 2.869078 5.197737 4.562697 6.272380 7.808337 4.881596 8.153543 3.416630 4.653242 3.842752 5.811558 2.149806 7.001834 3.405237 6.163524 1.082449 7.133749 2.148181 6.767498 5.342465 5.987071 2.471771 0.000000 4.013797 9.058414 4.450467 6.965486 6.720176 6.299671 4.741143 1.009412 5.015471 3.973463 5.194788 2.594797 6.239477 2.043062 6.475977 4.461510 7.341093 3.324272 7.435715 5.828493 7.599998 2.394906 6.480477 8.281964 0.000000 2.611729 10.189902 5.685550 8.300221 6.127950 5.373303 4.782835 1.008878 5.810560 4.479039 6.286895 3.313217 6.914027 2.060720 7.652385 4.038428 8.170529 2.663158 8.485456 5.120352 8.849367 3.626286 6.919023 9.033150 1.713371 0.000000 8.949157 4.475994 2.712225 2.098182 8.561278 8.646150 6.007808 7.327471 4.205287 5.110038 2.990195 5.446898 4.945666 6.635388 2.669779 7.026049 4.784806 7.344365 3.768003 8.086281 1.093301 5.086146 5.946892 5.704400 6.983205 8.147318 0.000000 10.122849 3.208535 3.955453 2.096636 9.050636 9.471896 6.705384 8.679171 4.711806 5.934209 3.632622 6.555533 4.962703 7.847272 2.661720 7.889190 4.326136 8.437438 3.151170 8.817715 1.093575 6.263816 5.967211 5.005291 8.399907 9.548832 1.791836 0.000000 10.496437 4.237345 3.906589 2.037042 10.074390 10.333142 7.496684 8.608125 5.409652 6.494797 4.078028 6.762878 5.964779 8.025527 3.254368 8.579427 5.465291 8.861483 4.168078 9.694738 1.089294 6.215054 7.031734 6.262616 8.134013 9.480347 1.786723 1.786462 0.000000 4.703231 9.397931 7.722464 9.371015 0.973295 2.331607 3.663975 6.714467 5.821827 4.991935 7.133254 5.811911 5.606667 5.561541 8.095721 3.208232 6.749328 4.313759 7.902769 1.893858 9.768400 6.866235 4.736710 6.904508 7.581970 6.872816 9.285569 9.722715 10.826504 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:-4.9916,-.7558,-.1312;5.3553,1.1982,-.471;1.5457,-1.9814,.5053;4.168,-1.4322,.3501;-3.1559,2.9856,-.0061;-4.2713,1.8018,1.5486;-1.3406,.8983,.1108;-2.9397,-2.8234,-.9196;.9094,.1751,-.2874;-.5444,-.1291,-.2373;1.893,-.7461,.0673;-1.0463,-1.3805,-.5686;1.35,1.4426,-.6961;-2.4318,-1.6213,-.5413;3.2611,-.4662,.0267;-2.6563,.6842,.1619;2.6991,1.7609,-.76;-3.2485,-.5368,-.1497;3.647,.8081,-.3973;-3.4633,1.8596,.6487;4.4555,-1.539,1.7646;-.3855,-2.18,-.8756;.612,2.1834,-.975;3.0172,2.7414,-1.0904;-2.3065,-3.6025,-1.0241;-3.9013,-3.0547,-.7207;3.5514,-1.7985,2.3219;4.8716,-.6006,2.1415;5.1922,-2.3356,1.8616;-3.6564,3.7246,.382; 0.5485825 0.1208067 0.1051971 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= 1.36D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.54D-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= 543 543 543 543 543 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58462407825 -1856.58462408 1 1.850826168514e+03 -8.119271420023e+03 2.541437293801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323998946 LenY= 11323692584 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. Keep R1 ints in memory in canonical form, NReq=10135604048. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 141778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 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= 3.59D+02 9.47D+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= 6.75D+01 1.14D+00. 90 vectors produced by pass 2 Test12= 4.02D-14 1.08D-09 XBig12= 6.77D-01 8.00D-02. 90 vectors produced by pass 3 Test12= 4.02D-14 1.08D-09 XBig12= 3.21D-03 5.73D-03. 90 vectors produced by pass 4 Test12= 4.02D-14 1.08D-09 XBig12= 1.16D-05 3.16D-04. 87 vectors produced by pass 5 Test12= 4.02D-14 1.08D-09 XBig12= 2.78D-08 1.36D-05. 57 vectors produced by pass 6 Test12= 4.02D-14 1.08D-09 XBig12= 4.85D-11 4.97D-07. 3 vectors produced by pass 7 Test12= 4.02D-14 1.08D-09 XBig12= 6.86D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 597 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.276 23.644 294.447 -5.476 -1.467 174.012 425.862 27.668 348.079 -10.344 -1.190 205.063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18087.600S 2024-09-12T05:44:02.000 -101.57132 -101.56593 -24.70872 -19.18465 -19.15903 -19.13519 -14.34170 -14.32456 -10.32945 -10.27943 -10.25657 -10.25623 -10.25334 -10.25171 -10.24531 -10.23772 -10.21901 -10.20890 -10.19454 -10.19376 -10.19244 -9.48584 -9.48044 -7.25048 -7.24509 -7.24066 -7.24030 -7.23536 -7.23479 -1.24812 -1.12944 -1.07424 -1.04151 -0.97888 -0.94603 -0.90527 -0.88389 -0.85966 -0.80636 -0.78749 -0.77193 -0.74941 -0.70101 -0.69698 -0.65784 -0.63991 -0.62611 -0.61367 -0.57165 -0.55963 -0.55270 -0.52747 -0.52153 -0.51048 -0.50336 -0.49453 -0.49091 -0.48364 -0.47854 -0.46406 -0.46177 -0.45659 -0.44766 -0.43848 -0.43271 -0.42308 -0.41070 -0.40149 -0.39696 -0.38326 -0.37634 -0.36350 -0.35874 -0.35280 -0.34434 -0.33402 -0.32765 -0.31505 -0.29960 -0.28722 -0.28154 -0.26282 -0.24926 -0.24245 -0.06454 -0.05558 -0.02646 -0.00901 -0.00794 -0.00363 0.00256 0.00937 0.01440 0.01654 0.02623 0.02980 0.03752 0.04259 0.04343 0.05196 0.05379 0.05600 0.06096 0.06566 0.07184 0.07584 0.07791 0.08578 0.08764 0.09246 0.09443 0.09812 0.10008 0.10997 0.11174 0.11332 0.11774 0.12024 0.12746 0.12832 0.13069 0.13897 0.14207 0.14383 0.14683 0.15027 0.15445 0.15680 0.16141 0.16497 0.17155 0.17223 0.17795 0.18265 0.18637 0.18778 0.18978 0.19349 0.19589 0.19784 0.20118 0.20689 0.20978 0.21226 0.21756 0.21927 0.22318 0.22852 0.23168 0.23411 0.23530 0.23985 0.24084 0.24372 0.24759 0.25227 0.25471 0.25915 0.26024 0.26460 0.27051 0.27244 0.27499 0.27747 0.28243 0.28816 0.29257 0.29935 0.30001 0.30258 0.30617 0.30795 0.31264 0.31558 0.31887 0.32538 0.32666 0.33036 0.33544 0.33635 0.34053 0.34628 0.34880 0.35319 0.36075 0.36506 0.36719 0.38481 0.38498 0.38880 0.39509 0.40355 0.41206 0.41841 0.43328 0.43555 0.44340 0.44918 0.45604 0.45936 0.46429 0.46889 0.47282 0.47324 0.49065 0.49189 0.50324 0.52277 0.52889 0.54038 0.54183 0.55013 0.55683 0.56423 0.57032 0.58143 0.58276 0.59142 0.60097 0.60651 0.61272 0.61771 0.62505 0.63147 0.63799 0.64425 0.65132 0.66600 0.66768 0.67075 0.67797 0.68916 0.69098 0.69704 0.69871 0.70468 0.71431 0.72543 0.72793 0.74121 0.74438 0.74855 0.75446 0.76839 0.77922 0.78368 0.79607 0.81124 0.82378 0.82635 0.83386 0.84206 0.84797 0.85773 0.85931 0.86226 0.86637 0.87344 0.88286 0.88797 0.89236 0.89440 0.90463 0.91735 0.92160 0.93056 0.94129 0.94765 0.94894 0.95618 0.96295 0.96631 0.98237 0.98395 0.99501 1.00326 1.00810 1.02228 1.02786 1.04048 1.04531 1.05320 1.07660 1.08560 1.09985 1.10743 1.11125 1.12143 1.12911 1.13581 1.15411 1.16011 1.17431 1.17919 1.18626 1.20411 1.21865 1.22674 1.24322 1.25043 1.27203 1.28053 1.28333 1.29575 1.30329 1.32045 1.33212 1.34067 1.34602 1.36746 1.37822 1.39576 1.42634 1.44343 1.44970 1.45476 1.47585 1.49248 1.49873 1.50138 1.50413 1.52261 1.53103 1.54083 1.55459 1.55881 1.56027 1.56513 1.57375 1.57808 1.59465 1.59957 1.61263 1.62396 1.63475 1.63746 1.65040 1.66301 1.68339 1.69285 1.70206 1.72195 1.73502 1.74334 1.75860 1.75975 1.77269 1.79687 1.79927 1.80802 1.83525 1.84505 1.86201 1.87740 1.88605 1.89547 1.90487 1.91319 1.92778 1.93861 1.94502 1.95107 1.97308 1.98418 1.99276 2.00306 2.00842 2.03575 2.04389 2.06609 2.08870 2.10572 2.11685 2.13759 2.15320 2.17569 2.18289 2.19413 2.21093 2.21750 2.22861 2.25157 2.26440 2.29004 2.29845 2.31550 2.32723 2.37153 2.38560 2.40051 2.40433 2.43025 2.46679 2.47972 2.51240 2.51531 2.52529 2.52853 2.54321 2.55434 2.56923 2.57853 2.58970 2.59694 2.61152 2.63333 2.63829 2.64430 2.66299 2.67302 2.71099 2.72366 2.73732 2.74918 2.75434 2.76433 2.77478 2.79532 2.80497 2.82320 2.83599 2.84418 2.85132 2.86487 2.88291 2.90356 2.91216 2.92254 2.97070 2.98525 3.00972 3.01353 3.03220 3.03971 3.05115 3.06428 3.07917 3.09030 3.10120 3.12639 3.15162 3.15933 3.16814 3.17542 3.19972 3.21480 3.24343 3.28930 3.29912 3.35232 3.35948 3.37116 3.37654 3.39326 3.41194 3.45355 3.50547 3.58578 3.59332 3.61962 3.65873 3.72247 3.75727 3.78780 3.79948 3.81907 3.82031 3.85812 3.87565 3.92739 3.94149 3.96530 3.97053 3.97809 4.00854 4.05115 4.08438 4.10508 4.11696 4.19569 4.29916 4.46601 4.55023 4.76233 4.82642 4.87439 4.99315 5.02461 5.05157 5.14846 5.15787 5.25720 5.34626 5.40060 5.58761 5.72700 5.83654 6.35119 6.51647 6.76571 9.78755 9.78962 23.47270 23.63796 23.79402 23.86047 23.86962 23.90504 23.92005 23.94804 24.00562 24.01477 24.04046 24.09788 24.15367 25.84588 25.85290 26.17363 26.24188 26.62468 26.70339 35.65149 35.68963 49.85517 49.95073 49.98720 66.81132 215.78126 215.78638 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 0.383903 0.364286 -0.215336 -0.191878 -0.208822 -0.334810 0.142686 -0.338548 0.936733 0.133216 -0.719702 -0.245883 -0.287457 -1.560939 -0.830678 -0.680826 -0.585355 1.727673 1.202556 -0.343049 -0.309364 0.173422 0.178860 0.180869 0.305653 0.277604 0.168742 0.170128 0.177262 0.329055 -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 0.383903 0.364286 -0.215336 -0.191878 0.120233 -0.334810 0.142686 0.244709 0.936733 0.133216 -0.719702 -0.072461 -0.108597 -1.560939 -0.830678 -0.680826 -0.404486 1.727673 1.202556 -0.343049 0.206768 -0.00000 -3.51034450e-02 -1.13554717e+00 -4.39553055e-01 4.00275926e+02 2.36435673e+01 2.94447046e+02 -5.47608626e+00 -1.46719543e+00 1.74012322e+02 -7.5623 -0.0021 0.0010 0.0021 3.4299 16.2796 32.7642 36.0141 46.4849 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 32.6055 35.9881 46.4640 50.1643 61.0395 91.3328 108.8229 132.0719 154.7096 163.6030 188.9175 204.4470 210.4467 231.1629 248.6166 271.2913 297.7235 308.0952 328.2372 351.1759 361.4783 376.6021 381.2491 433.8551 456.3907 462.0130 513.6769 528.4591 568.5154 572.7554 589.0370 617.3949 629.4112 639.4183 672.5191 682.7591 707.1287 758.1473 784.4021 813.3606 822.8478 830.1347 884.9482 888.4651 941.2330 971.0375 989.3388 1028.9986 1052.7967 1091.2105 1156.7250 1160.7434 1167.6274 1169.1892 1206.2608 1223.4745 1249.7890 1284.7049 1308.3757 1318.7318 1331.5759 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0.1550 0.9890 0.5686 0.4666 0.8543 0.5887 1.4134 1.8723 1.1465 1.3722 1.3134 1.9205 1.7618 2.0186 3.3765 2.7290 0.6428 2.2986 0.8962 3.7079 0.7633 4.0410 4.2845 3.3773 1.2410 1.4692 2.8503 1.0073 2.2322 1.2375 1.9457 1.8276 3.2222 3.6757 3.3949 4.0870 4.7471 4.2518 5.2804 2.7490 1.4296 1.5509 2.3438 3.8362 12.1871 10.0990 6.5469 10.5556 2.1694 19.2895 5.5650 6.2747 6.4321 6.5619 6.6072 6.6514 7.8856 8.8366 8.6231 3.2944 2.7287 3.4130 2.4313 5.2128 4.0217 3.7497 3.8867 3.6243 1.3240 2.7629 4.2029 0.9431 1.2204 3.3254 24.0384 339.1637 85.2628 3.4288 1.5835 10.8500 4.4641 0.9870 9.8913 1.1804 15.5448 18.9826 35.7102 39.6985 13.8585 102.6213 14.0716 28.1184 13.3791 28.2955 101.2073 9.8271 21.9354 16.2953 21.6368 1.8528 46.7194 126.5639 80.1134 30.2401 3.2811 105.9445 228.3263 134.1605 71.2742 47.3561 193.1606 2.4039 276.3715 7.7896 31.7804 89.6191 117.9781 77.2203 5.4178 14.4714 71.3349 356.6973 100.6994 132.5139 46.9573 53.5232 17.0335 67.9921 86.4852 31.7590 267.3579 80.8928 443.4765 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31 0.256351e+00 -0.591164 -1.361206 32 0.237518e+00 -0.624304 -1.437513 0.361701e+08 7.558349 17.403742 1 0.686862e+01 0.836870 1.926964 2 0.627261e+01 0.797448 1.836193 3 0.497857e+01 0.697104 1.605142 4 0.465107e+01 0.667553 1.537097 5 0.391944e+01 0.593224 1.365949 6 0.280551e+01 0.448011 1.031584 7 0.244780e+01 0.388776 0.895189 8 0.212178e+01 0.326701 0.752257 9 0.190109e+01 0.279002 0.642426 10 0.183175e+01 0.262866 0.605271 11 0.167184e+01 0.223196 0.513928 12 0.159450e+01 0.202624 0.466559 13 0.156790e+01 0.195318 0.449736 14 0.148753e+01 0.172466 0.397118 15 0.143117e+01 0.155691 0.358492 16 0.136995e+01 0.136704 0.314773 17 0.131183e+01 0.117878 0.271424 18 0.129216e+01 0.111316 0.256315 19 0.125811e+01 0.099720 0.229614 20 0.122498e+01 0.088130 0.202926 21 0.121176e+01 0.083416 0.192073 22 0.119396e+01 0.076991 0.177279 23 0.118885e+01 0.075127 0.172987 24 0.114056e+01 0.057118 0.131519 25 0.112428e+01 0.050873 0.117138 26 0.112055e+01 0.049430 0.113818 27 0.109151e+01 0.038029 0.087565 28 0.108468e+01 0.035301 0.081284 29 0.106877e+01 0.028885 0.066510 30 0.106729e+01 0.028280 0.065118 31 0.106189e+01 0.026078 0.060047 32 0.105355e+01 0.022654 0.052163 0.100000e+01 0.000000 0.000000 0.235624e+09 8.372220 19.277748 0.103944e+08 7.016800 16.156778 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0892 -2.8863 -1.1172 3.0962 -147.4306 -108.3418 -136.3666 9.1641 18.3350 -1.9035 -16.7176 22.3712 -5.6536 9.1641 18.3350 -1.9035 8.0748 -7.0921 13.8397 -78.7567 -32.7067 5.9126 42.2816 -15.5926 -9.6078 -16.4611 -9979.1244 -1458.7877 -551.6602 3.3957 445.6774 -71.7350 66.4101 67.8426 -33.0280 -1621.3960 -1742.1726 -410.7217 -111.1578 33.5056 -19.8413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5846241 4.625E-9 1.033E-5 0.2039378 0.2235842 -1856.3610399 -1856.3600957 -1856.4305754 -11.9226438,16.5921034,-4.6694596,6.536049,13.9863998,-0.8208647 C01 [X(C13H9Cl2F1N2O3)] -0.0521746 -1.1172209 -0.4827025 -1.130293 -0.1566624 0.0234148 -0.1602334 -0.1176888 0.0227852 -0.0125143 0.0038171 -0.031138 -1.1482492 -0.2318224 0.0513681 -0.2486429 -0.1255983 0.025525 0.065782 0.0211248 -0.0770085 -0.4348742 -0.3168256 0.0753866 -0.2280251 -1.3521536 0.3696439 0.0385145 0.3942032 -0.2697358 -1.0631089 0.5186702 -0.4342222 0.6510302 -1.0744893 0.4565798 -0.4974025 0.4423911 -0.999313 -0.5454239 -0.012599 0.1216578 -0.1173202 -1.7090579 0.4849965 0.1400044 0.3363684 -0.683053 -1.0909876 0.1001852 0.6740449 0.2166553 -0.9655867 -0.1044545 0.6579647 0.0763471 -1.1894287 -1.2828701 -0.182674 0.0292875 0.0183645 -0.8695815 -0.2395156 0.0898574 -0.1183069 -0.382834 -0.6501689 -0.6172035 -0.2549784 -0.6810756 -1.6856609 -0.3896679 -0.4293245 -0.6677723 -0.8636077 -0.1086605 0.066712 -0.0113082 -0.0875715 -0.0829599 0.0006184 0.0672242 0.0207224 -0.0515267 1.3429731 0.1913006 -0.0481301 0.2141618 0.6223544 0.2116534 -0.0847612 0.1549507 0.1946477 0.4210567 0.5368418 -0.1639371 0.0265297 1.2900161 -0.3527661 -0.060796 -0.3968778 0.2477404 -0.6992033 -0.670153 -0.2040486 -0.2101177 -0.4147216 -0.065847 -0.0101997 -0.0129888 -0.1759776 -0.0061436 -0.0537039 0.0045989 0.1926737 0.0193803 -0.0275135 -0.0007947 -0.0124716 -0.1330849 0.4981367 0.7877784 0.2771956 0.7732705 1.959785 0.6226191 0.3539389 0.6380973 0.4087229 0.5042258 -0.8876776 0.4125339 -0.7416344 0.7067364 -0.3478338 0.2687176 -0.2173791 0.1116326 0.2800137 0.3597018 0.1315065 0.24327 0.307574 0.0916574 0.0176945 0.0489361 0.1010937 -0.4368599 0.0660845 -0.0250038 0.0119215 -0.0361397 -0.0262265 -0.0601131 -0.0404445 -0.1455708 1.290593 0.4073863 0.074956 -0.0809883 -0.60392 -0.2004346 -0.0511441 -0.2429932 -0.1594014 1.4296704 0.2515809 -0.0857817 0.3613644 0.1696115 -0.0469403 -0.1101939 -0.0471429 -0.0299845 1.2995415 -0.2154488 -0.9770924 -0.20912 2.3924431 -0.2989367 -0.9098761 -0.3339858 1.5100613 0.4253629 -0.0146097 0.1768335 -0.0210308 0.3800663 -0.1298676 0.4280463 -0.3442895 1.0202863 0.0752389 0.0524039 0.0390625 0.058152 0.0428299 -0.0607295 0.015124 -0.0549082 0.1576528 0.0760454 0.0638696 -0.0320205 0.0615706 0.084032 0.0356534 -0.0337576 0.0209906 0.1647107 0.0753716 -0.057024 0.0108859 -0.0488174 0.028095 0.0505523 0.0126085 0.0490378 0.1726222 0.1770095 -0.0692553 -0.0177197 -0.0065481 0.3202093 0.0004101 0.0440169 0.1185724 0.4208753 0.3451391 0.1040252 0.0649087 0.0284568 0.25196 -0.0418523 0.0993631 0.0609547 0.3790855 -0.0761817 -0.0676289 0.1204622 -0.0361918 0.0805229 0.0333851 -0.0155191 0.0654234 -0.0471914 0.0508075 -0.0535578 -0.0523195 -0.1141182 -0.0820219 -0.1003323 -0.0675839 0.036175 -0.0257368 -0.0046745 0.1305539 -0.043393 0.1364179 -0.0200023 0.0376002 -0.0302929 0.0171828 0.0316891 0.3865135 -0.0302483 0.0618518 -0.0024036 0.4839662 -0.0107615 0.0754168 -0.0157343 0.3437723 400.5388592|22.8966856|293.9463539|-7.672671|2.9412021|174.250081 0.000008515 0.000011582 0.000007267 -0.000008027 -0.000010983 -0.000003665 0.000002662 0.000012653 -0.000005373 -0.000021012 0.000011205 0.000009520 0.000003245 -0.000004765 0.000007282 0.000015602 0.000005957 -0.000004634 0.000017938 -0.000004412 0.000000537 -0.000000159 0.000015975 0.000014178 0.000010824 0.000004797 -0.000006675 -0.000012741 0.000017903 0.000012822 -0.000009200 -0.000022282 0.000007259 -0.000005674 -0.000003186 -0.000002631 -0.000006883 -0.000005199 -0.000000443 0.000009440 -0.000015473 -0.000008780 0.000017015 -0.000033564 -0.000000657 -0.000008654 -0.000017262 -0.000004864 0.000005679 -0.000005559 -0.000002580 -0.000017179 0.000019539 0.000006462 0.000015995 0.000011929 -0.000008209 -0.000012021 0.000023303 0.000012410 0.000000520 -0.000010324 -0.000024627 -0.000003211 0.000001121 0.000000741 0.000003267 0.000000119 -0.000000463 0.000003172 -0.000003688 -0.000002631 -0.000008592 0.000002431 0.000000368 -0.000005350 0.000005159 0.000001430 -0.000002503 -0.000006133 -0.000002441 0.000000219 -0.000005161 -0.000002145 -0.000000217 -0.000006202 -0.000003133 0.000007331 0.000010517 0.000003673 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:-4.9459,-.71,-.0679;5.414,1.1598,-.4756;1.5871,-2.0199,.4296;4.2123,-1.4894,.2594;-3.0722,3.0065,.1765;-4.178,1.7735,1.6995;-1.276,.8996,.1872;-2.9253,-2.7643,-.9643;.9612,.1716,-.27;-.4947,-.1209,-.2115;1.9405,-.7718,.035;-1.0133,-1.3537,-.584;1.4087,1.4499,-.6354;-2.4005,-1.5825,-.5469;3.3105,-.5032,-.0138;-2.5929,.6958,.2483;2.7598,1.7579,-.7057;-3.2012,-.5066,-.1022;3.7031,.7829,-.3934;-3.3817,1.8588,.7914;4.5178,-1.6538,1.6645;-.3646,-2.1468,-.9309;.6742,2.2077,-.8751;3.083,2.7475,-1.0022;-2.3012,-3.5446,-1.1078;-3.8863,-2.9943,-.7612;3.6189,-1.9264,2.2238;4.9482,-.7346,2.0717;5.2479,-2.4604,1.7203;-3.5601,3.7345,.5999; Gaussian 16 12-Sep-2024 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:-4.9459,-.71,-.0679;5.414,1.1598,-.4756;1.5871,-2.0199,.4296;4.2123,-1.4894,.2594;-3.0722,3.0065,.1765;-4.178,1.7735,1.6995;-1.276,.8996,.1872;-2.9253,-2.7643,-.9643;.9612,.1716,-.27;-.4947,-.1209,-.2115;1.9405,-.7718,.035;-1.0133,-1.3537,-.584;1.4087,1.4499,-.6354;-2.4005,-1.5825,-.5469;3.3105,-.5032,-.0138;-2.5929,.6958,.2483;2.7598,1.7579,-.7057;-3.2012,-.5066,-.1022;3.7031,.7829,-.3934;-3.3817,1.8588,.7914;4.5178,-1.6538,1.6645;-.3646,-2.1468,-.9309;.6742,2.2077,-.8751;3.083,2.7475,-1.0022;-2.3012,-3.5446,-1.1078;-3.8863,-2.9943,-.7612;3.6189,-1.9264,2.2238;4.9482,-.7346,2.0717;5.2479,-2.4604,1.7203;-3.5601,3.7345,.5999; oldchk=opt-b3lyp-pople.chk #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 CONF10 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 1870.4516545258 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 -0.0319597969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535203 0.000000 6.681564 5.057240 0.000000 9.197129 3.000442 2.683694 0.000000 4.169348 8.709240 6.858412 8.560579 0.000000 3.143525 9.854669 7.017060 9.116897 2.250012 0.000000 4.015536 6.727747 4.096250 5.986088 2.768701 3.387172 0.000000 3.017702 9.229317 4.781017 7.353026 5.884318 5.408998 4.179694 0.000000 5.975972 4.565766 2.384136 3.689002 4.950184 5.732090 2.396638 4.919948 0.000000 4.492346 6.051655 2.889852 4.924451 4.071193 4.561552 1.345605 3.669040 1.486134 0.000000 6.887462 4.007137 1.355895 2.392964 6.278761 6.832696 3.627996 5.351996 1.393597 2.532714 0.000000 4.018274 6.902111 2.869324 5.294897 4.881518 5.000994 2.396045 2.406248 2.514687 1.388360 3.073495 0.000000 6.735610 4.018974 3.633976 4.159343 4.812536 6.063640 2.861256 6.053963 1.402762 2.503964 2.380802 3.705223 0.000000 2.733068 8.282051 4.128660 6.662430 4.694019 4.412370 2.822113 1.358712 3.801956 2.425102 4.454244 1.406509 4.869662 0.000000 8.259217 2.720918 2.338271 1.363973 7.286498 8.012300 4.800411 6.700822 2.457707 3.829485 1.396975 4.443388 2.796036 5.836557 0.000000 2.759186 8.052945 4.988036 7.147450 2.360953 2.404189 1.334017 3.681463 3.629764 2.298033 4.769834 2.718208 4.166807 2.420790 6.029666 0.000000 8.116394 2.730443 4.115375 3.685909 6.029057 7.342931 4.221538 7.268901 2.437443 3.790224 2.760318 4.892137 1.387568 6.149217 2.427847 5.539829 0.000000 1.756873 8.782827 5.049813 7.487085 3.526490 3.065803 2.401567 2.432423 4.220633 2.736044 5.150365 2.395194 5.036194 1.412991 6.512333 1.392339 6.405143 0.000000 8.783016 1.753792 3.607129 2.418454 7.153609 8.214267 5.014199 7.539525 2.811982 4.297890 2.389098 5.181328 2.401643 6.547822 1.397276 6.329274 1.392089 7.029780 0.000000 3.128001 8.913934 6.313819 8.316384 1.338293 1.210811 2.391528 4.966295 4.778511 3.641417 5.984839 4.221584 5.015053 3.820566 7.142353 1.506570 6.322152 2.534998 7.263351 0.000000 9.667218 3.646902 3.201334 1.447399 9.030025 9.346971 6.501594 7.971433 4.441232 5.567329 3.174303 5.978230 4.958782 7.263572 2.366091 7.621654 4.510924 8.001326 3.291917 8.689295 0.000000 4.878326 6.673278 2.382451 4.774554 5.925751 6.068851 3.370648 2.634304 2.751260 2.153809 2.852502 1.081746 4.020946 2.147353 4.129034 3.799572 5.005910 3.379920 5.041689 5.302342 5.551344 0.000000 6.383663 4.870635 4.517613 5.241529 3.972343 5.510106 2.577382 6.138838 2.143429 2.688711 3.362953 3.951755 1.082230 4.891640 3.878264 3.771209 2.140258 4.794162 3.381768 4.398797 6.011210 4.477097 0.000000 8.791536 2.869078 5.197737 4.562697 6.272380 7.808337 4.881596 8.153543 3.416630 4.653242 3.842752 5.811558 2.149806 7.001834 3.405237 6.163524 1.082449 7.133749 2.148181 6.767498 5.342465 5.987071 2.471771 0.000000 4.013797 9.058414 4.450467 6.965486 6.720176 6.299671 4.741143 1.009412 5.015471 3.973463 5.194788 2.594797 6.239477 2.043062 6.475977 4.461510 7.341093 3.324272 7.435715 5.828493 7.599998 2.394906 6.480477 8.281964 0.000000 2.611729 10.189902 5.685550 8.300221 6.127950 5.373303 4.782835 1.008878 5.810560 4.479039 6.286895 3.313217 6.914027 2.060720 7.652385 4.038428 8.170529 2.663158 8.485456 5.120352 8.849367 3.626286 6.919023 9.033150 1.713371 0.000000 8.949157 4.475994 2.712225 2.098182 8.561278 8.646150 6.007808 7.327471 4.205287 5.110038 2.990195 5.446898 4.945666 6.635388 2.669779 7.026049 4.784806 7.344365 3.768003 8.086281 1.093301 5.086146 5.946892 5.704400 6.983205 8.147318 0.000000 10.122849 3.208535 3.955453 2.096636 9.050636 9.471896 6.705384 8.679171 4.711806 5.934209 3.632622 6.555533 4.962703 7.847272 2.661720 7.889190 4.326136 8.437438 3.151170 8.817715 1.093575 6.263816 5.967211 5.005291 8.399907 9.548832 1.791836 0.000000 10.496437 4.237345 3.906589 2.037042 10.074390 10.333142 7.496684 8.608125 5.409652 6.494797 4.078028 6.762878 5.964779 8.025527 3.254368 8.579427 5.465291 8.861483 4.168078 9.694738 1.089294 6.215054 7.031734 6.262616 8.134013 9.480347 1.786723 1.786462 0.000000 4.703231 9.397931 7.722464 9.371015 0.973295 2.331607 3.663975 6.714467 5.821827 4.991935 7.133254 5.811911 5.606667 5.561541 8.095721 3.208232 6.749328 4.313759 7.902769 1.893858 9.768400 6.866235 4.736710 6.904508 7.581970 6.872816 9.285569 9.722715 10.826504 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:-4.9916,-.7558,-.1312;5.3553,1.1982,-.471;1.5457,-1.9814,.5053;4.168,-1.4322,.3501;-3.1559,2.9856,-.0061;-4.2713,1.8018,1.5486;-1.3406,.8983,.1108;-2.9397,-2.8234,-.9196;.9094,.1751,-.2874;-.5444,-.1291,-.2373;1.893,-.7461,.0673;-1.0463,-1.3805,-.5686;1.35,1.4426,-.6961;-2.4318,-1.6213,-.5413;3.2611,-.4662,.0267;-2.6563,.6842,.1619;2.6991,1.7609,-.76;-3.2485,-.5368,-.1497;3.647,.8081,-.3973;-3.4633,1.8596,.6487;4.4555,-1.539,1.7646;-.3855,-2.18,-.8756;.612,2.1834,-.975;3.0172,2.7414,-1.0904;-2.3065,-3.6025,-1.0241;-3.9013,-3.0547,-.7207;3.5514,-1.7985,2.3219;4.8716,-.6006,2.1415;5.1922,-2.3356,1.8616;-3.6564,3.7246,.382; 0.5485825 0.1208067 0.1051971 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= 1.36D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.54D-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= 543 543 543 543 543 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58462407829 -1856.58462407843 -0.000000000135 -1856.58462408 2 1.850826168710e+03 -8.119271420059e+03 2.541437293642e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323998946 LenY= 11323692584 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. PT342.200S 2024-09-12T05:44:49.000 -101.57132 -101.56593 -24.70872 -19.18465 -19.15903 -19.13519 -14.34170 -14.32456 -10.32945 -10.27943 -10.25657 -10.25623 -10.25334 -10.25171 -10.24531 -10.23772 -10.21901 -10.20890 -10.19454 -10.19376 -10.19244 -9.48584 -9.48044 -7.25048 -7.24509 -7.24066 -7.24030 -7.23536 -7.23479 -1.24812 -1.12944 -1.07424 -1.04151 -0.97888 -0.94603 -0.90527 -0.88389 -0.85966 -0.80636 -0.78749 -0.77193 -0.74941 -0.70101 -0.69698 -0.65784 -0.63991 -0.62611 -0.61367 -0.57165 -0.55963 -0.55270 -0.52747 -0.52153 -0.51048 -0.50336 -0.49453 -0.49091 -0.48364 -0.47854 -0.46406 -0.46177 -0.45659 -0.44766 -0.43848 -0.43271 -0.42308 -0.41070 -0.40149 -0.39696 -0.38326 -0.37634 -0.36350 -0.35874 -0.35280 -0.34434 -0.33402 -0.32765 -0.31505 -0.29960 -0.28722 -0.28154 -0.26282 -0.24926 -0.24245 -0.06454 -0.05558 -0.02646 -0.00901 -0.00794 -0.00363 0.00256 0.00937 0.01440 0.01654 0.02623 0.02980 0.03752 0.04259 0.04343 0.05196 0.05379 0.05600 0.06096 0.06566 0.07184 0.07584 0.07791 0.08578 0.08764 0.09246 0.09443 0.09812 0.10008 0.10997 0.11174 0.11332 0.11774 0.12024 0.12746 0.12832 0.13069 0.13897 0.14207 0.14383 0.14683 0.15027 0.15445 0.15680 0.16141 0.16497 0.17155 0.17223 0.17795 0.18265 0.18637 0.18778 0.18978 0.19349 0.19589 0.19784 0.20118 0.20689 0.20978 0.21226 0.21756 0.21927 0.22318 0.22852 0.23168 0.23411 0.23530 0.23985 0.24084 0.24372 0.24759 0.25227 0.25471 0.25915 0.26024 0.26460 0.27051 0.27244 0.27499 0.27747 0.28243 0.28816 0.29257 0.29935 0.30001 0.30258 0.30617 0.30795 0.31264 0.31558 0.31887 0.32538 0.32666 0.33036 0.33544 0.33635 0.34053 0.34628 0.34880 0.35319 0.36075 0.36506 0.36719 0.38481 0.38498 0.38880 0.39509 0.40355 0.41206 0.41841 0.43328 0.43555 0.44340 0.44918 0.45604 0.45936 0.46429 0.46889 0.47282 0.47324 0.49065 0.49189 0.50324 0.52277 0.52889 0.54038 0.54183 0.55013 0.55683 0.56423 0.57032 0.58143 0.58276 0.59142 0.60097 0.60651 0.61272 0.61771 0.62505 0.63147 0.63799 0.64425 0.65132 0.66600 0.66768 0.67075 0.67797 0.68916 0.69098 0.69704 0.69871 0.70468 0.71431 0.72543 0.72793 0.74121 0.74438 0.74855 0.75446 0.76839 0.77922 0.78368 0.79607 0.81124 0.82378 0.82635 0.83386 0.84206 0.84797 0.85773 0.85931 0.86226 0.86637 0.87344 0.88286 0.88797 0.89236 0.89440 0.90463 0.91735 0.92160 0.93056 0.94129 0.94765 0.94894 0.95618 0.96295 0.96631 0.98237 0.98395 0.99501 1.00326 1.00810 1.02228 1.02786 1.04048 1.04531 1.05320 1.07660 1.08560 1.09985 1.10743 1.11125 1.12143 1.12911 1.13581 1.15411 1.16011 1.17431 1.17919 1.18626 1.20411 1.21865 1.22674 1.24322 1.25043 1.27203 1.28053 1.28333 1.29575 1.30329 1.32045 1.33212 1.34067 1.34602 1.36746 1.37822 1.39576 1.42634 1.44343 1.44970 1.45476 1.47585 1.49248 1.49873 1.50138 1.50413 1.52261 1.53103 1.54083 1.55459 1.55881 1.56027 1.56513 1.57375 1.57808 1.59465 1.59957 1.61263 1.62396 1.63475 1.63746 1.65040 1.66301 1.68339 1.69285 1.70206 1.72195 1.73502 1.74334 1.75860 1.75975 1.77269 1.79687 1.79927 1.80802 1.83525 1.84505 1.86201 1.87740 1.88605 1.89547 1.90487 1.91319 1.92778 1.93861 1.94502 1.95107 1.97308 1.98418 1.99276 2.00306 2.00842 2.03575 2.04389 2.06609 2.08870 2.10572 2.11685 2.13759 2.15320 2.17569 2.18289 2.19413 2.21093 2.21750 2.22861 2.25157 2.26440 2.29004 2.29845 2.31550 2.32723 2.37153 2.38560 2.40051 2.40433 2.43025 2.46679 2.47972 2.51240 2.51531 2.52529 2.52853 2.54321 2.55434 2.56923 2.57853 2.58970 2.59694 2.61152 2.63333 2.63829 2.64430 2.66299 2.67302 2.71099 2.72366 2.73732 2.74918 2.75434 2.76433 2.77478 2.79532 2.80497 2.82320 2.83599 2.84418 2.85132 2.86487 2.88291 2.90356 2.91216 2.92254 2.97070 2.98525 3.00972 3.01353 3.03220 3.03971 3.05115 3.06428 3.07917 3.09030 3.10120 3.12639 3.15162 3.15933 3.16814 3.17542 3.19972 3.21480 3.24343 3.28930 3.29912 3.35232 3.35948 3.37116 3.37654 3.39326 3.41194 3.45355 3.50547 3.58578 3.59332 3.61962 3.65873 3.72247 3.75727 3.78780 3.79948 3.81907 3.82031 3.85812 3.87565 3.92739 3.94149 3.96530 3.97053 3.97809 4.00854 4.05115 4.08438 4.10508 4.11696 4.19569 4.29916 4.46601 4.55023 4.76233 4.82642 4.87439 4.99315 5.02461 5.05157 5.14846 5.15787 5.25720 5.34626 5.40060 5.58761 5.72700 5.83654 6.35119 6.51647 6.76571 9.78755 9.78962 23.47270 23.63796 23.79402 23.86047 23.86962 23.90504 23.92005 23.94804 24.00562 24.01477 24.04046 24.09788 24.15367 25.84588 25.85290 26.17363 26.24188 26.62468 26.70339 35.65149 35.68963 49.85517 49.95073 49.98720 66.81132 215.78126 215.78638 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 0.383903 0.364286 -0.215336 -0.191878 -0.208822 -0.334810 0.142686 -0.338548 0.936733 0.133216 -0.719702 -0.245883 -0.287457 -1.560939 -0.830678 -0.680825 -0.585355 1.727673 1.202556 -0.343049 -0.309364 0.173422 0.178860 0.180869 0.305653 0.277604 0.168742 0.170128 0.177262 0.329055 -0.00000 -0.0892 -2.8863 -1.1172 3.0962 -147.4306 -108.3418 -136.3666 9.1641 18.3350 -1.9035 -16.7176 22.3712 -5.6536 9.1641 18.3350 -1.9035 8.0748 -7.0921 13.8397 -78.7567 -32.7067 5.9126 42.2816 -15.5926 -9.6078 -16.4611 -9979.1245 -1458.7876 -551.6602 3.3957 445.6774 -71.7350 66.4102 67.8426 -33.0280 -1621.3960 -1742.1726 -410.7217 -111.1578 33.5056 -19.8413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction halauxifen CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5846241 RMSD=2.442e-09 Dipole=-0.0521744,-1.1172206,-0.4827026 Quadrupole=-11.9226461,16.5921048,-4.6694587,6.5360486,13.9864002,-0.820865 PG=C01[X(C13H9Cl2F1N2O3)] 0 -4.9459262829 -0.710033584 -0.0679251636 0 5.4139976498 1.1597927993 -0.4756250416 0 1.5870574485 -2.0199427577 0.429632022 0 4.2122742 -1.4894180864 0.2593532116 0 -3.0721758016 3.0065185385 0.1765463363 0 -4.1780051056 1.7735446735 1.6995273533 0 -1.2759638123 0.8995734645 0.1871559107 0 -2.9252576436 -2.764272818 -0.9643220863 0 0.9611974812 0.171598328 -0.2700459852 0 -0.4946967633 -0.1208774122 -0.2115347479 0 1.9404901529 -0.7718367942 0.0349587096 0 -1.0132625383 -1.3537135995 -0.5840229734 0 1.4086921053 1.4498872597 -0.63537901 0 -2.4005373445 -1.5825295099 -0.5468884714 0 3.310522144 -0.5031814608 -0.013781002 0 -2.592914151 0.695834194 0.2482689164 0 2.7598167066 1.7578894669 -0.7056781484 0 -3.2012105531 -0.5065711755 -0.1021641216 0 3.7031467094 0.7829431567 -0.3933979676 0 -3.3816927025 1.8588384626 0.7914107904 0 4.5178412793 -1.6538310164 1.6645435143 0 -0.3645578309 -2.146809888 -0.9309461621 0 0.6742374269 2.2077487228 -0.8750545724 0 3.0830043452 2.7474986996 -1.00219046 0 -2.301192415 -3.5445758547 -1.1077886232 0 -3.8863386762 -2.9942760706 -0.7612048608 0 3.6188585412 -1.9264429033 2.2238464492 0 4.9481856613 -0.7346301099 2.0717026944 0 5.2478891238 -2.4603564895 1.7202852076 0 -3.5601430965 3.7345162977 0.5998784465 Gaussian 16 12-Sep-2024 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:-4.9459,-.71,-.0679;5.414,1.1598,-.4756;1.5871,-2.0199,.4296;4.2123,-1.4894,.2594;-3.0722,3.0065,.1765;-4.178,1.7735,1.6995;-1.276,.8996,.1872;-2.9253,-2.7643,-.9643;.9612,.1716,-.27;-.4947,-.1209,-.2115;1.9405,-.7718,.035;-1.0133,-1.3537,-.584;1.4087,1.4499,-.6354;-2.4005,-1.5825,-.5469;3.3105,-.5032,-.0138;-2.5929,.6958,.2483;2.7598,1.7579,-.7057;-3.2012,-.5066,-.1022;3.7031,.7829,-.3934;-3.3817,1.8588,.7914;4.5178,-1.6538,1.6645;-.3646,-2.1468,-.9309;.6742,2.2077,-.8751;3.083,2.7475,-1.0022;-2.3012,-3.5446,-1.1078;-3.8863,-2.9943,-.7612;3.6189,-1.9264,2.2238;4.9482,-.7346,2.0717;5.2479,-2.4604,1.7203;-3.5601,3.7345,.5999; oldchk=opt-b3lyp-pople.chk #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 CONF10 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 1870.4516545258 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 -0.0319597969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535203 0.000000 6.681564 5.057240 0.000000 9.197129 3.000442 2.683694 0.000000 4.169348 8.709240 6.858412 8.560579 0.000000 3.143525 9.854669 7.017060 9.116897 2.250012 0.000000 4.015536 6.727747 4.096250 5.986088 2.768701 3.387172 0.000000 3.017702 9.229317 4.781017 7.353026 5.884318 5.408998 4.179694 0.000000 5.975972 4.565766 2.384136 3.689002 4.950184 5.732090 2.396638 4.919948 0.000000 4.492346 6.051655 2.889852 4.924451 4.071193 4.561552 1.345605 3.669040 1.486134 0.000000 6.887462 4.007137 1.355895 2.392964 6.278761 6.832696 3.627996 5.351996 1.393597 2.532714 0.000000 4.018274 6.902111 2.869324 5.294897 4.881518 5.000994 2.396045 2.406248 2.514687 1.388360 3.073495 0.000000 6.735610 4.018974 3.633976 4.159343 4.812536 6.063640 2.861256 6.053963 1.402762 2.503964 2.380802 3.705223 0.000000 2.733068 8.282051 4.128660 6.662430 4.694019 4.412370 2.822113 1.358712 3.801956 2.425102 4.454244 1.406509 4.869662 0.000000 8.259217 2.720918 2.338271 1.363973 7.286498 8.012300 4.800411 6.700822 2.457707 3.829485 1.396975 4.443388 2.796036 5.836557 0.000000 2.759186 8.052945 4.988036 7.147450 2.360953 2.404189 1.334017 3.681463 3.629764 2.298033 4.769834 2.718208 4.166807 2.420790 6.029666 0.000000 8.116394 2.730443 4.115375 3.685909 6.029057 7.342931 4.221538 7.268901 2.437443 3.790224 2.760318 4.892137 1.387568 6.149217 2.427847 5.539829 0.000000 1.756873 8.782827 5.049813 7.487085 3.526490 3.065803 2.401567 2.432423 4.220633 2.736044 5.150365 2.395194 5.036194 1.412991 6.512333 1.392339 6.405143 0.000000 8.783016 1.753792 3.607129 2.418454 7.153609 8.214267 5.014199 7.539525 2.811982 4.297890 2.389098 5.181328 2.401643 6.547822 1.397276 6.329274 1.392089 7.029780 0.000000 3.128001 8.913934 6.313819 8.316384 1.338293 1.210811 2.391528 4.966295 4.778511 3.641417 5.984839 4.221584 5.015053 3.820566 7.142353 1.506570 6.322152 2.534998 7.263351 0.000000 9.667218 3.646902 3.201334 1.447399 9.030025 9.346971 6.501594 7.971433 4.441232 5.567329 3.174303 5.978230 4.958782 7.263572 2.366091 7.621654 4.510924 8.001326 3.291917 8.689295 0.000000 4.878326 6.673278 2.382451 4.774554 5.925751 6.068851 3.370648 2.634304 2.751260 2.153809 2.852502 1.081746 4.020946 2.147353 4.129034 3.799572 5.005910 3.379920 5.041689 5.302342 5.551344 0.000000 6.383663 4.870635 4.517613 5.241529 3.972343 5.510106 2.577382 6.138838 2.143429 2.688711 3.362953 3.951755 1.082230 4.891640 3.878264 3.771209 2.140258 4.794162 3.381768 4.398797 6.011210 4.477097 0.000000 8.791536 2.869078 5.197737 4.562697 6.272380 7.808337 4.881596 8.153543 3.416630 4.653242 3.842752 5.811558 2.149806 7.001834 3.405237 6.163524 1.082449 7.133749 2.148181 6.767498 5.342465 5.987071 2.471771 0.000000 4.013797 9.058414 4.450467 6.965486 6.720176 6.299671 4.741143 1.009412 5.015471 3.973463 5.194788 2.594797 6.239477 2.043062 6.475977 4.461510 7.341093 3.324272 7.435715 5.828493 7.599998 2.394906 6.480477 8.281964 0.000000 2.611729 10.189902 5.685550 8.300221 6.127950 5.373303 4.782835 1.008878 5.810560 4.479039 6.286895 3.313217 6.914027 2.060720 7.652385 4.038428 8.170529 2.663158 8.485456 5.120352 8.849367 3.626286 6.919023 9.033150 1.713371 0.000000 8.949157 4.475994 2.712225 2.098182 8.561278 8.646150 6.007808 7.327471 4.205287 5.110038 2.990195 5.446898 4.945666 6.635388 2.669779 7.026049 4.784806 7.344365 3.768003 8.086281 1.093301 5.086146 5.946892 5.704400 6.983205 8.147318 0.000000 10.122849 3.208535 3.955453 2.096636 9.050636 9.471896 6.705384 8.679171 4.711806 5.934209 3.632622 6.555533 4.962703 7.847272 2.661720 7.889190 4.326136 8.437438 3.151170 8.817715 1.093575 6.263816 5.967211 5.005291 8.399907 9.548832 1.791836 0.000000 10.496437 4.237345 3.906589 2.037042 10.074390 10.333142 7.496684 8.608125 5.409652 6.494797 4.078028 6.762878 5.964779 8.025527 3.254368 8.579427 5.465291 8.861483 4.168078 9.694738 1.089294 6.215054 7.031734 6.262616 8.134013 9.480347 1.786723 1.786462 0.000000 4.703231 9.397931 7.722464 9.371015 0.973295 2.331607 3.663975 6.714467 5.821827 4.991935 7.133254 5.811911 5.606667 5.561541 8.095721 3.208232 6.749328 4.313759 7.902769 1.893858 9.768400 6.866235 4.736710 6.904508 7.581970 6.872816 9.285569 9.722715 10.826504 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:-4.9916,-.7558,-.1312;5.3553,1.1982,-.471;1.5457,-1.9814,.5053;4.168,-1.4322,.3501;-3.1559,2.9856,-.0061;-4.2713,1.8018,1.5486;-1.3406,.8983,.1108;-2.9397,-2.8234,-.9196;.9094,.1751,-.2874;-.5444,-.1291,-.2373;1.893,-.7461,.0673;-1.0463,-1.3805,-.5686;1.35,1.4426,-.6961;-2.4318,-1.6213,-.5413;3.2611,-.4662,.0267;-2.6563,.6842,.1619;2.6991,1.7609,-.76;-3.2485,-.5368,-.1497;3.647,.8081,-.3973;-3.4633,1.8596,.6487;4.4555,-1.539,1.7646;-.3855,-2.18,-.8756;.612,2.1834,-.975;3.0172,2.7414,-1.0904;-2.3065,-3.6025,-1.0241;-3.9013,-3.0547,-.7207;3.5514,-1.7985,2.3219;4.8716,-.6006,2.1415;5.1922,-2.3356,1.8616;-3.6564,3.7246,.382; 0.5485825 0.1208067 0.1051971 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= 1.36D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.54D-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= 543 543 543 543 543 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58462407829 -1856.58462407843 -0.000000000135 -1856.58462408 2 1.850826168710e+03 -8.119271420059e+03 2.541437293642e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323998946 LenY= 11323692584 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 4.1518 298.63 0.0580 0.000 83 85 -0.11059 83 86 0.15519 84 85 0.65397 84 86 0.13865 -1856.43205006 2 Singlet-A 4.4975 275.68 0.1625 0.000 83 85 0.58873 84 85 0.15448 84 86 -0.32685 3 Singlet-A 4.6313 267.71 0.1391 0.000 81 85 -0.23761 81 86 -0.12709 82 85 0.36806 83 85 0.17346 83 86 0.16979 83 87 -0.11888 84 85 -0.11636 84 86 0.41512 4 Singlet-A 4.6717 265.39 0.0372 0.000 81 85 0.20830 82 85 -0.39503 82 86 0.12851 83 85 0.28506 83 87 0.14045 84 86 0.39810 5 Singlet-A 4.7130 263.07 0.6811 0.000 83 85 -0.11945 83 86 0.64776 84 85 -0.14253 84 86 -0.14315 6 Singlet-A 4.7423 261.44 0.0105 0.000 80 85 -0.11661 81 85 0.48370 81 86 0.23229 82 85 0.17498 82 86 -0.31094 83 87 -0.19100 84 87 -0.11515 7 Singlet-A 4.9852 248.70 0.0145 0.000 81 85 0.27096 82 85 0.35749 82 86 0.51159 83 87 0.11358 8 Singlet-A 5.0953 243.33 0.0172 0.000 78 85 -0.12637 80 85 0.10178 80 86 -0.15164 81 85 -0.19150 81 86 0.59380 83 87 0.10891 84 87 0.10473 9 Singlet-A 5.3266 232.76 0.0174 0.000 83 87 -0.22216 84 87 0.63232 84 90 -0.13558 10 Singlet-A 5.3781 230.53 0.0327 0.000 78 85 -0.30118 78 86 -0.22094 80 85 0.48885 80 86 0.19307 81 85 0.10653 84 88 0.10101 84 89 0.10869 PT9481.800S 2024-09-12T06:04:57.000 -101.57132 -101.56593 -24.70872 -19.18465 -19.15903 -19.13519 -14.34170 -14.32456 -10.32945 -10.27943 -10.25657 -10.25623 -10.25334 -10.25171 -10.24531 -10.23772 -10.21901 -10.20890 -10.19454 -10.19376 -10.19244 -9.48584 -9.48044 -7.25048 -7.24509 -7.24066 -7.24030 -7.23536 -7.23479 -1.24812 -1.12944 -1.07424 -1.04151 -0.97888 -0.94603 -0.90527 -0.88389 -0.85966 -0.80636 -0.78749 -0.77193 -0.74941 -0.70101 -0.69698 -0.65784 -0.63991 -0.62611 -0.61367 -0.57165 -0.55963 -0.55270 -0.52747 -0.52153 -0.51048 -0.50336 -0.49453 -0.49091 -0.48364 -0.47854 -0.46406 -0.46177 -0.45659 -0.44766 -0.43848 -0.43271 -0.42308 -0.41070 -0.40149 -0.39696 -0.38326 -0.37634 -0.36350 -0.35874 -0.35280 -0.34434 -0.33402 -0.32765 -0.31505 -0.29960 -0.28722 -0.28154 -0.26282 -0.24926 -0.24245 -0.06454 -0.05558 -0.02646 -0.00901 -0.00794 -0.00363 0.00256 0.00937 0.01440 0.01654 0.02623 0.02980 0.03752 0.04259 0.04343 0.05196 0.05379 0.05600 0.06096 0.06566 0.07184 0.07584 0.07791 0.08578 0.08764 0.09246 0.09443 0.09812 0.10008 0.10997 0.11174 0.11332 0.11774 0.12024 0.12746 0.12832 0.13069 0.13897 0.14207 0.14383 0.14683 0.15027 0.15445 0.15680 0.16141 0.16497 0.17155 0.17223 0.17795 0.18265 0.18637 0.18778 0.18978 0.19349 0.19589 0.19784 0.20118 0.20689 0.20978 0.21226 0.21756 0.21927 0.22318 0.22852 0.23168 0.23411 0.23530 0.23985 0.24084 0.24372 0.24759 0.25227 0.25471 0.25915 0.26024 0.26460 0.27051 0.27244 0.27499 0.27747 0.28243 0.28816 0.29257 0.29935 0.30001 0.30258 0.30617 0.30795 0.31264 0.31558 0.31887 0.32538 0.32666 0.33036 0.33544 0.33635 0.34053 0.34628 0.34880 0.35319 0.36075 0.36506 0.36719 0.38481 0.38498 0.38880 0.39509 0.40355 0.41206 0.41841 0.43328 0.43555 0.44340 0.44918 0.45604 0.45936 0.46429 0.46889 0.47282 0.47324 0.49065 0.49189 0.50324 0.52277 0.52889 0.54038 0.54183 0.55013 0.55683 0.56423 0.57032 0.58143 0.58276 0.59142 0.60097 0.60651 0.61272 0.61771 0.62505 0.63147 0.63799 0.64425 0.65132 0.66600 0.66768 0.67075 0.67797 0.68916 0.69098 0.69704 0.69871 0.70468 0.71431 0.72543 0.72793 0.74121 0.74438 0.74855 0.75446 0.76839 0.77922 0.78368 0.79607 0.81124 0.82378 0.82635 0.83386 0.84206 0.84797 0.85773 0.85931 0.86226 0.86637 0.87344 0.88286 0.88797 0.89236 0.89440 0.90463 0.91735 0.92160 0.93056 0.94129 0.94765 0.94894 0.95618 0.96295 0.96631 0.98237 0.98395 0.99501 1.00326 1.00810 1.02228 1.02786 1.04048 1.04531 1.05320 1.07660 1.08560 1.09985 1.10743 1.11125 1.12143 1.12911 1.13581 1.15411 1.16011 1.17431 1.17919 1.18626 1.20411 1.21865 1.22674 1.24322 1.25043 1.27203 1.28053 1.28333 1.29575 1.30329 1.32045 1.33212 1.34067 1.34602 1.36746 1.37822 1.39576 1.42634 1.44343 1.44970 1.45476 1.47585 1.49248 1.49873 1.50138 1.50413 1.52261 1.53103 1.54083 1.55459 1.55881 1.56027 1.56513 1.57375 1.57808 1.59465 1.59957 1.61263 1.62396 1.63475 1.63746 1.65040 1.66301 1.68339 1.69285 1.70206 1.72195 1.73502 1.74334 1.75860 1.75975 1.77269 1.79687 1.79927 1.80802 1.83525 1.84505 1.86201 1.87740 1.88605 1.89547 1.90487 1.91319 1.92778 1.93861 1.94502 1.95107 1.97308 1.98418 1.99276 2.00306 2.00842 2.03575 2.04389 2.06609 2.08870 2.10572 2.11685 2.13759 2.15320 2.17569 2.18289 2.19413 2.21093 2.21750 2.22861 2.25157 2.26440 2.29004 2.29845 2.31550 2.32723 2.37153 2.38560 2.40051 2.40433 2.43025 2.46679 2.47972 2.51240 2.51531 2.52529 2.52853 2.54321 2.55434 2.56923 2.57853 2.58970 2.59694 2.61152 2.63333 2.63829 2.64430 2.66299 2.67302 2.71099 2.72366 2.73732 2.74918 2.75434 2.76433 2.77478 2.79532 2.80497 2.82320 2.83599 2.84418 2.85132 2.86487 2.88291 2.90356 2.91216 2.92254 2.97070 2.98525 3.00972 3.01353 3.03220 3.03971 3.05115 3.06428 3.07917 3.09030 3.10120 3.12639 3.15162 3.15933 3.16814 3.17542 3.19972 3.21480 3.24343 3.28930 3.29912 3.35232 3.35948 3.37116 3.37654 3.39326 3.41194 3.45355 3.50547 3.58578 3.59332 3.61962 3.65873 3.72247 3.75727 3.78780 3.79948 3.81907 3.82031 3.85812 3.87565 3.92739 3.94149 3.96530 3.97053 3.97809 4.00854 4.05115 4.08438 4.10508 4.11696 4.19569 4.29916 4.46601 4.55023 4.76233 4.82642 4.87439 4.99315 5.02461 5.05157 5.14846 5.15787 5.25720 5.34626 5.40060 5.58761 5.72700 5.83654 6.35119 6.51647 6.76571 9.78755 9.78962 23.47270 23.63796 23.79402 23.86047 23.86962 23.90504 23.92005 23.94804 24.00562 24.01477 24.04046 24.09788 24.15367 25.84588 25.85290 26.17363 26.24188 26.62468 26.70339 35.65149 35.68963 49.85517 49.95073 49.98720 66.81132 215.78126 215.78638 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 0.383903 0.364286 -0.215336 -0.191878 -0.208822 -0.334810 0.142686 -0.338548 0.936733 0.133216 -0.719702 -0.245883 -0.287457 -1.560939 -0.830678 -0.680825 -0.585355 1.727673 1.202556 -0.343049 -0.309364 0.173422 0.178860 0.180869 0.305653 0.277604 0.168742 0.170128 0.177262 0.329055 -0.00000 -0.0892 -2.8863 -1.1172 3.0962 -147.4306 -108.3418 -136.3666 9.1641 18.3350 -1.9035 -16.7176 22.3712 -5.6536 9.1641 18.3350 -1.9035 8.0748 -7.0921 13.8397 -78.7567 -32.7067 5.9126 42.2816 -15.5926 -9.6078 -16.4611 -9979.1245 -1458.7876 -551.6602 3.3957 445.6774 -71.7350 66.4102 67.8426 -33.0280 -1621.3960 -1742.1726 -410.7217 -111.1578 33.5056 -19.8413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum halauxifen CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5846241 RMSD=2.368e-09 PG=C01 [X(C13H9Cl2F1N2O3)] 0 -4.9459262829 -0.710033584 -0.0679251636 0 5.4139976498 1.1597927993 -0.4756250416 0 1.5870574485 -2.0199427577 0.429632022 0 4.2122742 -1.4894180864 0.2593532116 0 -3.0721758016 3.0065185385 0.1765463363 0 -4.1780051056 1.7735446735 1.6995273533 0 -1.2759638123 0.8995734645 0.1871559107 0 -2.9252576436 -2.764272818 -0.9643220863 0 0.9611974812 0.171598328 -0.2700459852 0 -0.4946967633 -0.1208774122 -0.2115347479 0 1.9404901529 -0.7718367942 0.0349587096 0 -1.0132625383 -1.3537135995 -0.5840229734 0 1.4086921053 1.4498872597 -0.63537901 0 -2.4005373445 -1.5825295099 -0.5468884714 0 3.310522144 -0.5031814608 -0.013781002 0 -2.592914151 0.695834194 0.2482689164 0 2.7598167066 1.7578894669 -0.7056781484 0 -3.2012105531 -0.5065711755 -0.1021641216 0 3.7031467094 0.7829431567 -0.3933979676 0 -3.3816927025 1.8588384626 0.7914107904 0 4.5178412793 -1.6538310164 1.6645435143 0 -0.3645578309 -2.146809888 -0.9309461621 0 0.6742374269 2.2077487228 -0.8750545724 0 3.0830043452 2.7474986996 -1.00219046 0 -2.301192415 -3.5445758547 -1.1077886232 0 -3.8863386762 -2.9942760706 -0.7612048608 0 3.6188585412 -1.9264429033 2.2238464492 0 4.9481856613 -0.7346301099 2.0717026944 0 5.2478891238 -2.4603564895 1.7202852076 0 -3.5601430965 3.7345162977 0.5998784465 Gaussian 16 12-Sep-2024 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:-4.9459,-.71,-.0679;5.414,1.1598,-.4756;1.5871,-2.0199,.4296;4.2123,-1.4894,.2594;-3.0722,3.0065,.1765;-4.178,1.7735,1.6995;-1.276,.8996,.1872;-2.9253,-2.7643,-.9643;.9612,.1716,-.27;-.4947,-.1209,-.2115;1.9405,-.7718,.035;-1.0133,-1.3537,-.584;1.4087,1.4499,-.6354;-2.4005,-1.5825,-.5469;3.3105,-.5032,-.0138;-2.5929,.6958,.2483;2.7598,1.7579,-.7057;-3.2012,-.5066,-.1022;3.7031,.7829,-.3934;-3.3817,1.8588,.7914;4.5178,-1.6538,1.6645;-.3646,-2.1468,-.9309;.6742,2.2077,-.8751;3.083,2.7475,-1.0022;-2.3012,-3.5446,-1.1078;-3.8863,-2.9943,-.7612;3.6189,-1.9264,2.2238;4.9482,-.7346,2.0717;5.2479,-2.4604,1.7203;-3.5601,3.7345,.5999; oldchk=opt-b3lyp-pople.chk #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 CONF10 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 1870.4516545258 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 -0.0319597969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535203 0.000000 6.681564 5.057240 0.000000 9.197129 3.000442 2.683694 0.000000 4.169348 8.709240 6.858412 8.560579 0.000000 3.143525 9.854669 7.017060 9.116897 2.250012 0.000000 4.015536 6.727747 4.096250 5.986088 2.768701 3.387172 0.000000 3.017702 9.229317 4.781017 7.353026 5.884318 5.408998 4.179694 0.000000 5.975972 4.565766 2.384136 3.689002 4.950184 5.732090 2.396638 4.919948 0.000000 4.492346 6.051655 2.889852 4.924451 4.071193 4.561552 1.345605 3.669040 1.486134 0.000000 6.887462 4.007137 1.355895 2.392964 6.278761 6.832696 3.627996 5.351996 1.393597 2.532714 0.000000 4.018274 6.902111 2.869324 5.294897 4.881518 5.000994 2.396045 2.406248 2.514687 1.388360 3.073495 0.000000 6.735610 4.018974 3.633976 4.159343 4.812536 6.063640 2.861256 6.053963 1.402762 2.503964 2.380802 3.705223 0.000000 2.733068 8.282051 4.128660 6.662430 4.694019 4.412370 2.822113 1.358712 3.801956 2.425102 4.454244 1.406509 4.869662 0.000000 8.259217 2.720918 2.338271 1.363973 7.286498 8.012300 4.800411 6.700822 2.457707 3.829485 1.396975 4.443388 2.796036 5.836557 0.000000 2.759186 8.052945 4.988036 7.147450 2.360953 2.404189 1.334017 3.681463 3.629764 2.298033 4.769834 2.718208 4.166807 2.420790 6.029666 0.000000 8.116394 2.730443 4.115375 3.685909 6.029057 7.342931 4.221538 7.268901 2.437443 3.790224 2.760318 4.892137 1.387568 6.149217 2.427847 5.539829 0.000000 1.756873 8.782827 5.049813 7.487085 3.526490 3.065803 2.401567 2.432423 4.220633 2.736044 5.150365 2.395194 5.036194 1.412991 6.512333 1.392339 6.405143 0.000000 8.783016 1.753792 3.607129 2.418454 7.153609 8.214267 5.014199 7.539525 2.811982 4.297890 2.389098 5.181328 2.401643 6.547822 1.397276 6.329274 1.392089 7.029780 0.000000 3.128001 8.913934 6.313819 8.316384 1.338293 1.210811 2.391528 4.966295 4.778511 3.641417 5.984839 4.221584 5.015053 3.820566 7.142353 1.506570 6.322152 2.534998 7.263351 0.000000 9.667218 3.646902 3.201334 1.447399 9.030025 9.346971 6.501594 7.971433 4.441232 5.567329 3.174303 5.978230 4.958782 7.263572 2.366091 7.621654 4.510924 8.001326 3.291917 8.689295 0.000000 4.878326 6.673278 2.382451 4.774554 5.925751 6.068851 3.370648 2.634304 2.751260 2.153809 2.852502 1.081746 4.020946 2.147353 4.129034 3.799572 5.005910 3.379920 5.041689 5.302342 5.551344 0.000000 6.383663 4.870635 4.517613 5.241529 3.972343 5.510106 2.577382 6.138838 2.143429 2.688711 3.362953 3.951755 1.082230 4.891640 3.878264 3.771209 2.140258 4.794162 3.381768 4.398797 6.011210 4.477097 0.000000 8.791536 2.869078 5.197737 4.562697 6.272380 7.808337 4.881596 8.153543 3.416630 4.653242 3.842752 5.811558 2.149806 7.001834 3.405237 6.163524 1.082449 7.133749 2.148181 6.767498 5.342465 5.987071 2.471771 0.000000 4.013797 9.058414 4.450467 6.965486 6.720176 6.299671 4.741143 1.009412 5.015471 3.973463 5.194788 2.594797 6.239477 2.043062 6.475977 4.461510 7.341093 3.324272 7.435715 5.828493 7.599998 2.394906 6.480477 8.281964 0.000000 2.611729 10.189902 5.685550 8.300221 6.127950 5.373303 4.782835 1.008878 5.810560 4.479039 6.286895 3.313217 6.914027 2.060720 7.652385 4.038428 8.170529 2.663158 8.485456 5.120352 8.849367 3.626286 6.919023 9.033150 1.713371 0.000000 8.949157 4.475994 2.712225 2.098182 8.561278 8.646150 6.007808 7.327471 4.205287 5.110038 2.990195 5.446898 4.945666 6.635388 2.669779 7.026049 4.784806 7.344365 3.768003 8.086281 1.093301 5.086146 5.946892 5.704400 6.983205 8.147318 0.000000 10.122849 3.208535 3.955453 2.096636 9.050636 9.471896 6.705384 8.679171 4.711806 5.934209 3.632622 6.555533 4.962703 7.847272 2.661720 7.889190 4.326136 8.437438 3.151170 8.817715 1.093575 6.263816 5.967211 5.005291 8.399907 9.548832 1.791836 0.000000 10.496437 4.237345 3.906589 2.037042 10.074390 10.333142 7.496684 8.608125 5.409652 6.494797 4.078028 6.762878 5.964779 8.025527 3.254368 8.579427 5.465291 8.861483 4.168078 9.694738 1.089294 6.215054 7.031734 6.262616 8.134013 9.480347 1.786723 1.786462 0.000000 4.703231 9.397931 7.722464 9.371015 0.973295 2.331607 3.663975 6.714467 5.821827 4.991935 7.133254 5.811911 5.606667 5.561541 8.095721 3.208232 6.749328 4.313759 7.902769 1.893858 9.768400 6.866235 4.736710 6.904508 7.581970 6.872816 9.285569 9.722715 10.826504 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:-4.9916,-.7558,-.1312;5.3553,1.1982,-.471;1.5457,-1.9814,.5053;4.168,-1.4322,.3501;-3.1559,2.9856,-.0061;-4.2713,1.8018,1.5486;-1.3406,.8983,.1108;-2.9397,-2.8234,-.9196;.9094,.1751,-.2874;-.5444,-.1291,-.2373;1.893,-.7461,.0673;-1.0463,-1.3805,-.5686;1.35,1.4426,-.6961;-2.4318,-1.6213,-.5413;3.2611,-.4662,.0267;-2.6563,.6842,.1619;2.6991,1.7609,-.76;-3.2485,-.5368,-.1497;3.647,.8081,-.3973;-3.4633,1.8596,.6487;4.4555,-1.539,1.7646;-.3855,-2.18,-.8756;.612,2.1834,-.975;3.0172,2.7414,-1.0904;-2.3065,-3.6025,-1.0241;-3.9013,-3.0547,-.7207;3.5514,-1.7985,2.3219;4.8716,-.6006,2.1415;5.1922,-2.3356,1.8616;-3.6564,3.7246,.382; 0.5485825 0.1208067 0.1051971 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= 1.47D-06 NBF= 916 NBsUse= 911 1.00D-06 EigRej= 8.16D-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= 1016 1010 1013 1016 1016 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58785934122 -1856.65935065550 -0.071491314275 -1856.65924854706 0.000102108431 -1856.65982054674 -0.000571999678 -1856.65990058696 -0.000080040214 -1856.65990524716 -0.000004660203 -1856.65990623855 -0.000000991386 -1856.65990627642 -0.000000037872 -1856.65990628147 -0.000000005048 -1856.65990628215 -0.000000000684 -1856.65990628205 0.000000000103 -1856.65990628215 -0.000000000105 -1856.65990628 12 1.850468851145e+03 -8.119434657611e+03 2.541882566554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322431734 LenY= 11321344928 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. PT9830.900S 2024-09-12T06:25:42.000 -101.56856 -101.56349 -24.70789 -19.18374 -19.15824 -19.13311 -14.34002 -14.32258 -10.32572 -10.27642 -10.25353 -10.25352 -10.25052 -10.24888 -10.24247 -10.23511 -10.21687 -10.20638 -10.19209 -10.19145 -10.19002 -9.48320 -9.47813 -7.24711 -7.24205 -7.23842 -7.23802 -7.23345 -7.23289 -1.24444 -1.12526 -1.07057 -1.03751 -0.97522 -0.94303 -0.90164 -0.88006 -0.85641 -0.80341 -0.78457 -0.76910 -0.74648 -0.69884 -0.69417 -0.65512 -0.63723 -0.62338 -0.61089 -0.56889 -0.55706 -0.55012 -0.52518 -0.51893 -0.50850 -0.50165 -0.49281 -0.48852 -0.48133 -0.47614 -0.46299 -0.45954 -0.45420 -0.44626 -0.43727 -0.43095 -0.42125 -0.40841 -0.40028 -0.39493 -0.38102 -0.37533 -0.36240 -0.35779 -0.35158 -0.34337 -0.33258 -0.32644 -0.31359 -0.29856 -0.28594 -0.28015 -0.26140 -0.24808 -0.24141 -0.06401 -0.05494 -0.02573 -0.00901 -0.00770 -0.00396 0.00073 0.00940 0.01312 0.01523 0.02497 0.02886 0.03567 0.04005 0.04264 0.05010 0.05295 0.05460 0.05956 0.06440 0.07008 0.07445 0.07745 0.08397 0.08548 0.09180 0.09261 0.09571 0.09807 0.10920 0.10986 0.11167 0.11546 0.11737 0.12509 0.12643 0.12810 0.13548 0.13864 0.14132 0.14279 0.14638 0.15181 0.15356 0.15633 0.16102 0.16726 0.16834 0.17491 0.17751 0.18040 0.18339 0.18462 0.18727 0.18988 0.19176 0.19538 0.20117 0.20344 0.20609 0.20894 0.21401 0.21580 0.22293 0.22396 0.22524 0.22645 0.23171 0.23314 0.23860 0.24145 0.24380 0.24541 0.24684 0.25426 0.25567 0.25700 0.26133 0.26293 0.26476 0.27115 0.27630 0.27935 0.28292 0.28638 0.28759 0.29223 0.29379 0.29615 0.29787 0.30175 0.30732 0.31306 0.31362 0.31501 0.31969 0.32509 0.32733 0.32890 0.33109 0.33419 0.33983 0.34337 0.35128 0.35400 0.35834 0.36225 0.36684 0.36806 0.37369 0.37537 0.38256 0.38880 0.39047 0.39495 0.39804 0.39924 0.40335 0.40769 0.41004 0.41658 0.42063 0.42333 0.43061 0.43445 0.43660 0.44552 0.44875 0.45395 0.45938 0.46518 0.46670 0.47606 0.47957 0.48363 0.48989 0.49274 0.49822 0.50117 0.50754 0.51084 0.51722 0.52022 0.52382 0.53370 0.53907 0.54496 0.54910 0.55531 0.55798 0.55910 0.56099 0.56625 0.57386 0.57797 0.58235 0.58538 0.59038 0.59189 0.59918 0.60259 0.60468 0.60865 0.61940 0.62176 0.62392 0.63074 0.63922 0.64533 0.64708 0.65172 0.65379 0.65776 0.66177 0.66377 0.66504 0.66918 0.67359 0.68552 0.68814 0.69168 0.69413 0.70662 0.71286 0.71537 0.71678 0.72450 0.72632 0.72828 0.73202 0.73583 0.74524 0.74933 0.75851 0.76172 0.76873 0.77177 0.78421 0.78897 0.79036 0.79803 0.81161 0.82183 0.82517 0.82758 0.83718 0.84479 0.84963 0.85747 0.86326 0.86795 0.86954 0.87465 0.88127 0.89195 0.89858 0.91050 0.91126 0.91556 0.92500 0.93275 0.93691 0.94870 0.95492 0.95726 0.95985 0.97095 0.97952 0.98641 0.99246 1.00031 1.01325 1.02032 1.02729 1.03287 1.03907 1.04243 1.05400 1.05913 1.06735 1.07386 1.07553 1.08444 1.08837 1.09773 1.09785 1.10604 1.11149 1.11789 1.12343 1.12640 1.13254 1.13441 1.13914 1.14726 1.14996 1.15386 1.15776 1.16092 1.16647 1.17852 1.18122 1.18575 1.18920 1.19606 1.20021 1.20629 1.20977 1.21724 1.22208 1.22471 1.22686 1.23597 1.24264 1.24973 1.25769 1.26755 1.27399 1.28115 1.28446 1.28817 1.29212 1.29933 1.30449 1.30684 1.31190 1.31986 1.32522 1.33008 1.33122 1.33808 1.34588 1.35397 1.35759 1.36094 1.36655 1.36957 1.38298 1.38524 1.38862 1.39350 1.39970 1.40745 1.41711 1.42126 1.42973 1.43352 1.44070 1.44553 1.45119 1.45508 1.46021 1.46352 1.47341 1.47650 1.48000 1.48482 1.48768 1.49320 1.49546 1.50480 1.50878 1.51453 1.51976 1.53021 1.53653 1.54157 1.54409 1.55824 1.56551 1.57495 1.58809 1.59491 1.59845 1.60047 1.61590 1.62242 1.63338 1.64199 1.65212 1.66136 1.66384 1.67560 1.68539 1.69600 1.70091 1.73363 1.73591 1.73944 1.75425 1.76634 1.77672 1.78688 1.79234 1.81009 1.82431 1.83575 1.85382 1.86223 1.86299 1.87589 1.88958 1.89514 1.90808 1.91799 1.92367 1.93056 1.94311 1.94898 1.96731 1.96992 1.97681 1.97873 2.00209 2.01043 2.01993 2.02411 2.03719 2.04830 2.05031 2.06016 2.07237 2.08901 2.09925 2.10219 2.10743 2.12066 2.12377 2.13798 2.13935 2.14662 2.15723 2.16612 2.17833 2.18913 2.19672 2.20485 2.22051 2.22493 2.22643 2.23307 2.24682 2.26692 2.27924 2.28988 2.30355 2.30654 2.31522 2.33194 2.33705 2.34949 2.36538 2.37604 2.38648 2.39512 2.40474 2.41228 2.42713 2.44017 2.44672 2.45452 2.45768 2.48152 2.49920 2.53758 2.54590 2.55722 2.56112 2.58704 2.59998 2.62694 2.63686 2.64764 2.66453 2.67781 2.69256 2.70473 2.72317 2.72600 2.73572 2.75260 2.77530 2.78176 2.78574 2.80314 2.80768 2.81544 2.83140 2.83272 2.83858 2.84773 2.85641 2.87074 2.87416 2.88705 2.89098 2.89643 2.89994 2.90724 2.91346 2.91654 2.93645 2.94537 2.95441 2.95770 2.97144 2.97433 2.97777 2.98996 3.00100 3.00732 3.00981 3.01998 3.03151 3.04443 3.05356 3.06775 3.08419 3.09932 3.10939 3.11047 3.11385 3.13276 3.14105 3.14603 3.15578 3.16040 3.17409 3.18878 3.19155 3.20539 3.21511 3.23093 3.23511 3.24443 3.25520 3.26904 3.27418 3.27779 3.29319 3.30148 3.30840 3.31512 3.33083 3.33899 3.35337 3.35933 3.36847 3.37088 3.38570 3.39800 3.40356 3.41638 3.42199 3.43001 3.44052 3.45774 3.46295 3.47432 3.47769 3.48334 3.49618 3.51000 3.52432 3.52835 3.53501 3.54747 3.55587 3.56963 3.57300 3.59098 3.60040 3.61384 3.62086 3.62842 3.65583 3.65802 3.66665 3.67967 3.69083 3.70229 3.71489 3.72497 3.74781 3.75047 3.76507 3.77238 3.79117 3.80172 3.82231 3.84096 3.84456 3.85262 3.87681 3.90349 3.91763 3.95873 3.96411 3.96928 3.99971 4.00355 4.02518 4.04169 4.05658 4.06508 4.07588 4.09250 4.09802 4.11891 4.13981 4.15723 4.16771 4.17915 4.19463 4.19545 4.21854 4.22355 4.22806 4.25821 4.26260 4.27184 4.27807 4.29325 4.30039 4.30334 4.32189 4.32809 4.35485 4.35912 4.37098 4.37743 4.38966 4.39944 4.40794 4.41351 4.43613 4.44440 4.45283 4.46091 4.47214 4.48545 4.52558 4.52728 4.53981 4.54249 4.55858 4.57532 4.59551 4.60459 4.62240 4.64166 4.66028 4.69314 4.70746 4.74557 4.76448 4.77035 4.79417 4.80015 4.81602 4.81993 4.86756 4.87447 4.94012 4.95407 4.96539 4.98245 4.99794 5.03392 5.05301 5.06471 5.08857 5.10085 5.10993 5.14174 5.14818 5.16588 5.16745 5.17705 5.20751 5.21826 5.23201 5.24669 5.26943 5.28668 5.29533 5.29937 5.31414 5.34667 5.36429 5.39644 5.40231 5.42043 5.46641 5.48524 5.49032 5.52038 5.54395 5.56614 5.59069 5.61286 5.62737 5.66590 5.68116 5.70566 5.72887 5.73205 5.77039 5.80253 5.81253 5.84576 5.86173 5.87595 5.89494 5.94300 6.00813 6.02466 6.03744 6.10095 6.15822 6.22214 6.32718 6.34365 6.35922 6.36600 6.38893 6.47025 6.50397 6.52186 6.63797 6.65846 6.71884 6.75090 6.76125 6.80046 6.89542 6.90235 6.93209 6.94346 6.95837 7.04414 7.10461 7.14200 7.14641 7.15575 7.17792 7.18481 7.22567 7.23736 7.26396 7.27061 7.28268 7.29848 7.30558 7.32275 7.33265 7.34123 7.35881 7.37553 7.42452 7.43021 7.44306 7.44813 7.46493 7.49048 7.51502 7.52635 7.53012 7.55532 7.58150 7.60102 7.62505 7.62677 7.64214 7.64704 7.67035 7.71402 7.73194 7.75860 7.78991 7.84793 7.87877 7.91332 7.93338 7.94599 7.95041 7.95370 7.97636 7.97900 8.03236 8.05260 8.07661 8.13603 8.18338 8.21908 8.26377 8.29838 8.31620 8.32903 8.38810 8.44904 8.46515 8.51533 8.58050 8.72200 8.85320 9.01694 9.35037 10.05779 10.08457 10.28775 10.41995 10.46837 10.53273 10.72537 10.73011 11.07932 11.19691 11.24073 11.54259 14.36209 14.38005 14.39200 14.45145 14.46110 14.48092 14.48743 14.63178 14.67209 14.72714 14.86310 14.88921 15.02864 15.08433 15.22235 19.35301 19.39421 19.40320 19.51255 19.74828 24.10826 24.29280 24.36318 24.83572 24.93489 24.97154 25.04039 25.19835 25.33726 25.38451 25.41138 25.63363 25.76495 26.11990 26.15548 27.10674 27.13153 28.27123 28.48434 36.08949 36.33054 50.17889 50.24858 50.46261 67.04396 216.06372 216.09844 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 -0.383246 -0.338017 -0.589918 -0.659128 -0.552554 -0.777781 -1.165887 -0.886014 0.946055 0.266890 -0.360371 -0.315722 -0.265562 0.212970 0.310673 -0.093530 -0.571152 1.600035 1.225671 0.819021 -0.222011 0.160540 0.178023 0.164952 0.256184 0.244818 0.166894 0.166231 0.162100 0.299834 -0.00000 -0.0145 -3.0089 -1.2109 3.2435 -147.3947 -108.0662 -135.8121 8.6005 18.0062 -1.8458 -16.9703 22.3581 -5.3878 8.6005 18.0062 -1.8458 9.6574 -8.3416 13.0273 -77.2620 -34.8390 4.0635 40.7047 -15.6649 -10.0650 -15.2341 -9969.5073 -1457.8341 -550.3617 -8.8738 432.6870 -72.7831 65.4696 64.9485 -31.3592 -1621.9888 -1736.2619 -409.5162 -107.7149 34.8581 -18.1826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-12T00:00:00.000 0 Single Point halauxifenCONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6599063 RMSD=5.025e-09 Dipole=-0.0237477,-1.1642859,-0.5218033 Quadrupole=-12.1252829,16.5869181,-4.4616352,6.1291379,13.7317739,-0.7780889 PG=C01 [X(C13H9Cl2F1N2O3)] 0 -4.9459262829 -0.710033584 -0.0679251636 0 5.4139976498 1.1597927993 -0.4756250416 0 1.5870574485 -2.0199427577 0.429632022 0 4.2122742 -1.4894180864 0.2593532116 0 -3.0721758016 3.0065185385 0.1765463363 0 -4.1780051056 1.7735446735 1.6995273533 0 -1.2759638123 0.8995734645 0.1871559107 0 -2.9252576436 -2.764272818 -0.9643220863 0 0.9611974812 0.171598328 -0.2700459852 0 -0.4946967633 -0.1208774122 -0.2115347479 0 1.9404901529 -0.7718367942 0.0349587096 0 -1.0132625383 -1.3537135995 -0.5840229734 0 1.4086921053 1.4498872597 -0.63537901 0 -2.4005373445 -1.5825295099 -0.5468884714 0 3.310522144 -0.5031814608 -0.013781002 0 -2.592914151 0.695834194 0.2482689164 0 2.7598167066 1.7578894669 -0.7056781484 0 -3.2012105531 -0.5065711755 -0.1021641216 0 3.7031467094 0.7829431567 -0.3933979676 0 -3.3816927025 1.8588384626 0.7914107904 0 4.5178412793 -1.6538310164 1.6645435143 0 -0.3645578309 -2.146809888 -0.9309461621 0 0.6742374269 2.2077487228 -0.8750545724 0 3.0830043452 2.7474986996 -1.00219046 0 -2.301192415 -3.5445758547 -1.1077886232 0 -3.8863386762 -2.9942760706 -0.7612048608 0 3.6188585412 -1.9264429033 2.2238464492 0 4.9481856613 -0.7346301099 2.0717026944 0 5.2478891238 -2.4603564895 1.7202852076 0 -3.5601430965 3.7345162977 0.5998784465