Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF3 octanol EM64L-G16RevC.01 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 77 77 502 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C12H9ClF3N3O)] C1[X(C12H9ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 294.5961096 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2729,1.117,-1.7773;3.2464,.8792,-1.5307;2.9214,.2475,-.3354;4.0086,-.048,.6522;1.6025,-.0591,-.0321;.6032,.2888,-.9305;.9166,.9261,-2.1218;.1337,1.1993,-2.8168;2.2395,1.2087,-2.4215;5.1336,-.4577,.0546;3.6646,-.9933,1.531;4.3304,1.0433,1.3635;2.4838,1.6987,-3.3543;1.3514,-.5768,.8821;-.7586,-.0277,-.6618;-1.351,.342,.55;-2.7297,-.0134,.6461;-3.5207,.3745,2.1245;-3.4308,-.5867,-.3914;-2.6561,-.8487,-1.5742;-1.4046,-.5826,-1.6776;-.7122,.9233,1.4146;-3.1069,-1.3006,-2.4469;-4.7293,-.8923,-.3446;-5.2343,-.6701,.4986;-5.4986,-1.3977,-1.4578;-6.5223,-1.5354,-1.1221;-5.1301,-2.3633,-1.8069;-5.5118,-.7021,-2.2991; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4734524/Gau-22351.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4734524/" chk=/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/octanol/CONF #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 CONF3 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 19 19 20 20 24 24 26 26 26 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 21 17 22 18 19 20 24 21 23 25 26 27 28 29 1.0822 1.3905 1.3842 1.4982 1.3876 1.3382 1.3357 1.3418 1.3881 1.0802 1.387 1.4237 1.0819 1.3856 1.0816 1.3986 1.3255 1.427 1.2221 1.721 1.3772 1.438 1.3348 1.2837 1.0812 1.0077 1.4444 1.0861 1.0909 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 20 19 19 21 15 19 19 25 24 24 24 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 24 24 24 26 26 26 26 26 26 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 21 21 17 22 22 18 19 19 20 24 24 21 23 23 20 25 26 26 27 28 29 28 29 29 121.1564 119.4103 119.4333 119.12 120.6863 120.1432 112.0902 112.7259 111.2944 107.0756 106.5088 106.7698 119.1764 120.7821 120.0335 120.5577 120.714 118.7132 120.2826 119.6879 120.0292 120.4476 119.9052 119.6446 120.6578 114.495 124.6239 113.6891 121.1532 125.1553 116.4739 123.0116 120.4624 114.9131 124.3445 120.7424 123.6175 121.0275 115.3532 120.0168 117.7943 124.8342 117.077 107.9503 112.1117 112.1757 107.7575 107.9109 108.7532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 21 21 6 16 15 15 22 22 16 16 18 18 17 17 24 24 17 17 20 20 19 23 19 19 19 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 24 24 24 24 24 24 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 21 21 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 26 26 26 26 26 26 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 21 16 21 2 13 2 13 17 22 17 22 20 20 18 19 18 19 20 24 20 24 21 23 21 23 25 26 25 26 15 15 27 28 29 27 28 29 2.9155 -179.6655 -177.1484 0.2707 -179.3653 0.0416 0.6974 -179.8957 -39.5383 -160.4395 79.6275 143.0283 22.127 -97.8059 -0.8548 178.1203 176.5379 -4.487 0.4824 179.0517 -178.5005 0.0688 -179.7247 0.4696 1.6777 -178.1279 52.5274 -132.6567 -128.8773 45.9386 -1.0656 179.5259 179.1283 -0.2802 178.2179 -1.2567 3.9524 -175.5221 -176.4619 -1.8819 178.5733 -4.0451 -1.9768 175.4049 2.1445 -177.8794 179.4253 -0.5985 0.2715 179.7605 -179.7055 -0.2165 1.4131 174.9813 -178.6121 -5.0439 -0.4427 -179.9582 -179.0497 62.4169 -60.2897 -5.4398 -123.9731 113.3202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 522 A 502 A 809 522 1669.7488878771 29 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= 502 RedAO= T EigKep= 1.04D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 7.52D-07 NBFU= 501 Berny optimization. local minimum Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00107 0.00337 0.00662 0.01678 0.01730 0.01796 0.01916 0.02080 0.02100 0.02164 0.02221 0.02238 0.02250 0.02269 0.02274 0.02287 0.02291 0.02465 0.02605 0.02639 0.04541 0.07337 0.07763 0.10530 0.11403 0.15693 0.15904 0.15990 0.16000 0.16002 0.16005 0.16047 0.16108 0.16266 0.21994 0.22225 0.22958 0.23628 0.23780 0.23948 0.24568 0.24818 0.25001 0.25012 0.25024 0.25143 0.25515 0.26802 0.28607 0.31998 0.33737 0.34083 0.34639 0.35087 0.35384 0.35744 0.35806 0.35824 0.35944 0.36228 0.38808 0.39359 0.42060 0.42590 0.43493 0.46014 0.46318 0.46902 0.47648 0.47949 0.48165 0.48986 0.51138 0.54916 0.57010 0.57196 0.59845 0.60725 0.70224 0.95879 -3.37016418e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.04668 2.63906 2.62898 2.83692 2.63053 2.56267 2.55771 2.57514 2.62967 2.04293 2.63081 2.71650 2.04682 2.63294 2.04737 2.67456 2.53728 2.70344 2.33393 3.30448 2.62361 2.72573 2.54428 2.45027 2.04422 1.90753 2.75595 2.05765 2.06670 2.06662 2.09956 2.10132 2.08229 2.08425 2.11298 2.08540 1.96196 1.96948 1.95633 1.86353 1.85030 1.85387 2.07296 2.11153 2.09868 2.11133 2.08870 2.08285 2.08911 2.08688 2.10719 2.09989 2.09309 2.09019 2.09490 2.00600 2.18124 1.98334 2.10193 2.19791 2.03807 2.14586 2.09913 2.01169 2.16622 2.10527 2.16543 2.10749 2.01023 2.07775 2.05433 2.18419 2.04466 1.88154 1.94550 1.94621 1.89253 1.89228 1.90420 0.03573 3.14114 -3.11003 -0.00462 -3.13707 -0.00094 0.00869 -3.13836 -0.62049 -2.72931 1.46175 2.55671 0.44789 -1.64424 -0.00013 3.13606 3.10525 -0.04174 0.00086 3.11581 -3.13538 -0.02042 -3.14132 0.00319 0.02682 -3.11186 0.99946 -2.18893 -2.16834 0.92646 -0.00800 3.13904 3.13653 0.00039 -3.14086 0.00597 0.05252 -3.08383 -3.12750 -0.03535 3.12314 -0.03540 -0.02404 3.10061 0.00439 -3.13511 3.12845 -0.01104 0.01687 -3.13371 -3.12675 0.00587 -0.00276 -3.14036 3.14104 0.00343 -0.00244 -3.13550 3.13301 1.05792 -1.07499 -0.00461 -2.07970 2.07057 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00002 -0.00008 0.00003 -0.00005 0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00099 0.00102 0.00105 0.00098 0.00101 0.00105 0.00004 0.00002 0.00005 0.00003 -0.00002 -0.00005 -0.00001 -0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00004 0.00010 0.00002 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00009 -0.00007 -0.00001 0.00005 0.00006 0.00007 0.00005 0.00005 -0.00002 -0.00000 -0.00001 0.00000 -0.00003 0.00000 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0.00003 -0.00003 0.00005 -0.00000 -0.00009 -0.00003 -0.00009 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00074 0.00078 0.00081 0.00068 0.00072 0.00076 0.00006 0.00002 0.00012 0.00008 -0.00003 -0.00008 0.00000 -0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00029 -0.00028 -0.00033 -0.00032 0.00003 0.00003 0.00004 0.00003 0.00007 0.00006 0.00006 0.00005 -0.00010 -0.00009 0.00003 0.00006 0.00004 0.00008 -0.00014 -0.00011 -0.00010 -0.00007 0.00011 0.00017 0.00008 0.00014 0.00050 -0.00002 0.00053 0.00001 -0.00000 -0.00006 -0.00080 -0.00074 -0.00073 -0.00131 -0.00125 -0.00124 2.04667 2.63903 2.62900 2.83690 2.63055 2.56266 2.55777 2.57512 2.62965 2.04292 2.63083 2.71648 2.04682 2.63291 2.04736 2.67454 2.53731 2.70344 2.33393 3.30445 2.62359 2.72570 2.54430 2.45027 2.04422 1.90753 2.75594 2.05765 2.06668 2.06663 2.09958 2.10133 2.08227 2.08429 2.11301 2.08533 1.96198 1.96944 1.95637 1.86351 1.85032 1.85384 2.07295 2.11151 2.09871 2.11132 2.08873 2.08283 2.08910 2.08689 2.10719 2.09990 2.09308 2.09019 2.09494 2.00597 2.18123 1.98335 2.10193 2.19789 2.03806 2.14584 2.09915 2.01171 2.16622 2.10526 2.16544 2.10750 2.01022 2.07774 2.05432 2.18418 2.04468 1.88154 1.94546 1.94623 1.89250 1.89233 1.90419 0.03564 3.14111 -3.11012 -0.00465 -3.13709 -0.00095 0.00868 -3.13837 -0.61975 -2.72853 1.46256 2.55739 0.44861 -1.64349 -0.00008 3.13608 3.10537 -0.04166 0.00083 3.11573 -3.13537 -0.02047 -3.14134 0.00317 0.02685 -3.11183 0.99917 -2.18921 -2.16867 0.92614 -0.00797 3.13907 3.13657 0.00042 -3.14079 0.00603 0.05258 -3.08378 -3.12760 -0.03544 3.12316 -0.03534 -0.02400 3.10068 0.00425 -3.13522 3.12835 -0.01111 0.01698 -3.13353 -3.12666 0.00601 -0.00226 -3.14038 3.14157 0.00345 -0.00244 -3.13556 3.13221 1.05718 -1.07572 -0.00593 -2.08096 2.06933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001693 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.685102e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 19 19 20 20 24 24 26 26 26 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 21 17 22 18 19 20 24 21 23 25 26 27 28 29 1.0831 1.3965 1.3912 1.5012 1.392 1.3561 1.3535 1.3627 1.3916 1.0811 1.3922 1.4375 1.0831 1.3933 1.0834 1.4153 1.3427 1.4306 1.2351 1.7487 1.3884 1.4424 1.3464 1.2966 1.0818 1.0094 1.4584 1.0889 1.0936 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 20 19 19 21 15 19 19 25 24 24 24 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 24 24 24 26 26 26 26 26 26 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 21 21 17 22 22 18 19 19 20 24 24 21 23 23 20 25 26 26 27 28 29 28 29 29 120.2961 120.3968 119.3067 119.4185 121.065 119.4843 112.4119 112.8431 112.0894 106.7722 106.0143 106.2187 118.772 120.9816 120.2456 120.9705 119.6735 119.3386 119.6973 119.5692 120.7333 120.3149 119.9251 119.7593 120.0288 114.9353 124.9758 113.6368 120.4318 125.9307 116.7729 122.9485 120.2715 115.2616 124.115 120.6233 124.0702 120.7506 115.1774 119.0462 117.7046 125.1446 117.1504 107.8045 111.469 111.5094 108.4341 108.4195 109.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 21 21 6 16 15 15 22 22 16 16 18 18 17 17 24 24 17 17 20 20 19 23 19 19 19 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 24 24 24 24 24 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 21 21 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 26 26 26 26 26 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 21 16 21 2 13 2 13 17 22 17 22 20 20 18 19 18 19 20 24 20 24 21 23 21 23 25 26 25 26 15 15 27 28 29 27 28 2.0472 179.9741 -178.1915 -0.2645 -179.7411 -0.054 0.4978 -179.815 -35.5514 -156.3777 83.7519 146.4886 25.6623 -94.2082 -0.0076 179.6829 177.918 -2.3916 0.049 178.5227 -179.6438 -1.17 -179.9844 0.1825 1.5368 -178.2963 57.2647 -125.4165 -124.2365 53.0823 -0.4586 179.8537 179.7101 0.0225 -179.9581 0.3423 3.0093 -176.6904 -179.1924 -2.0254 178.9427 -2.0285 -1.3771 177.6516 0.2513 -179.6285 179.2472 -0.6325 0.9663 -179.5481 -179.1493 0.3362 -0.1582 -179.9296 179.9682 0.1968 -0.1396 -179.6511 179.5081 60.6144 -61.5923 -0.2644 -119.1582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0283190249 PCM SMD-Coulomb. 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5.733462 2.709182 2.302015 1.235065 2.376052 2.996199 3.627183 4.015126 3.547238 0.000000 7.874606 6.850105 6.567499 7.803715 5.408298 4.355038 4.746883 4.311199 6.042003 8.637564 7.721760 8.655775 6.593949 5.526449 3.230537 3.864318 3.387160 4.920751 2.201426 1.081756 2.011187 5.093589 0.000000 9.391626 8.309994 7.737989 8.796691 6.382058 5.534384 6.287120 5.967971 7.664637 9.886600 8.524274 9.375913 8.359763 6.153967 4.100872 3.727664 2.415988 3.050754 1.346373 2.423157 3.623989 4.787759 2.691089 0.000000 9.985871 8.903625 8.252436 9.231304 6.875481 6.123920 6.955360 6.684833 8.323019 10.389417 8.906487 9.702442 9.052887 6.548149 4.692000 4.031000 2.606907 2.595847 2.023693 3.326031 4.436014 4.920953 3.693712 1.009420 0.000000 10.183687 9.118791 8.652237 9.766755 7.344003 6.413309 7.007483 6.563665 8.373825 10.756279 9.498996 10.469114 8.974534 7.194072 5.037491 4.966271 3.778003 4.498334 2.490017 2.921032 4.216726 6.106503 2.601531 1.458384 2.118810 0.000000 11.220921 10.150009 9.641023 10.714875 8.307962 7.416754 8.045178 7.596862 9.420287 11.739005 10.393481 11.373578 10.026265 8.091164 6.014079 5.786533 4.483447 4.844451 3.339999 3.977534 5.273492 6.857063 3.687199 2.069688 2.256212 1.088860 0.000000 10.072845 9.028100 8.524793 9.584918 7.245851 6.404434 7.039035 6.674853 8.353663 10.498073 9.236221 10.398639 8.979453 7.063327 5.098875 5.210659 4.158290 5.048463 2.843340 2.938832 4.159410 6.386955 2.429962 2.119069 2.848239 1.093649 1.770536 0.000000 10.095218 9.049390 8.747238 9.971185 7.504150 6.424073 6.806313 6.212524 8.164097 10.913737 9.842482 10.681478 8.649052 7.509308 5.120303 5.215723 4.163469 5.043005 2.849817 2.949236 4.177639 6.380112 2.436632 2.119532 2.846083 1.093608 1.770341 1.781815 0.000000 C12H9ClF3N3O 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4848,1.5909,-.8718;-3.4307,1.3872,-.7291;-3.0218,.2789,.0158;-4.0553,-.6535,.5782;-1.6714,.0017,.2088;-.7257,.8519,-.3561;-1.1145,1.9619,-1.1011;-.3609,2.6098,-1.5317;-2.4701,2.2286,-1.2812;-5.1784,-.0035,.9721;-3.6088,-1.3471,1.6512;-4.4586,-1.5819,-.3342;-2.7761,3.0929,-1.8583;-1.3565,-.8537,.79;.6737,.6021,-.1424;1.2365,-.6413,-.5171;2.6368,-.7431,-.2425;3.4108,-2.258,-.6474;3.3777,.2985,.2993;2.6347,1.5034,.5763;1.3621,1.6365,.3664;.5339,-1.5155,-1.0344;3.1258,2.3726,.9927;4.6968,.2309,.5603;5.1732,-.6338,.3498;5.4962,1.3095,1.13;6.519,.9493,1.229;5.1332,1.5965,2.1209;5.5013,2.1902,.4817; 0.6541682 0.1440609 0.1299034 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 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= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 7.14D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 3.49147369e+00 2.90915653e+00 5.90922759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1 6 6 6 6 6 6 1 6 9 9 9 1 1 7 6 6 17 6 6 7 8 1 7 1 6 1 1 1 0.001392040 -0.000433170 0.001510224 0.005343706 0.001793560 -0.001995160 -0.000919225 -0.000198034 -0.001096529 -0.011754355 0.001242041 -0.009831815 -0.001033274 -0.003597274 0.004887326 0.004669029 0.001698465 -0.000650588 -0.002603220 0.002191645 -0.004213471 -0.001229813 -0.000328806 0.000233972 0.000886570 0.002256469 -0.004092550 0.014020770 -0.004974541 -0.006873583 -0.003725728 -0.011147723 0.010691633 0.005015370 0.013503063 0.009755708 0.000413705 0.000739553 -0.001155154 0.000057178 0.000646703 0.000790275 0.004960852 0.000858573 0.002040434 -0.010796778 -0.004852691 -0.002620629 0.004418360 0.000480571 -0.001644642 -0.006749822 0.002941549 0.011417212 0.004854379 -0.000520307 -0.004764492 -0.011335691 -0.003194686 -0.001266873 0.006080174 -0.004375210 -0.014541221 0.011709430 0.009484426 0.013811586 -0.000613145 -0.000460111 -0.000084198 -0.006805885 -0.000714250 0.004021373 -0.000797005 0.000372104 0.001293280 -0.005615890 -0.003208158 -0.005019838 -0.002048248 -0.000295631 0.000760810 0.001432556 -0.001541007 -0.000110159 0.000773960 0.001632876 -0.001252933 0.014541221 0.005492951 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1462.24789194189 -1462.24789672639 -0.000004784498 -1462.24789674743 -0.000000021042 -1462.24789677269 -0.000000025261 -1462.24789677797 -0.000000005276 -1462.24789677845 -0.000000000477 -1462.24789677840 0.000000000044 -1462.24789677828 0.000000000124 -1462.24789677816 0.000000000120 -1462.24789678 9 1.457476597221e+03 -6.759968516764e+03 2.182492707851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324066127 LenY= 11323793121 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) PT26929.400S Wed Feb 8 15:21:54 2023 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 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.175360 0.160234 -0.687010 0.814648 0.063706 -1.271722 0.710155 0.171360 -0.364188 -0.115375 -0.143738 -0.080920 0.169690 0.180328 0.430567 -1.497766 1.912976 0.247518 -1.092767 0.150207 -0.076369 -0.390198 0.184410 -0.187347 0.307048 -0.294173 0.174139 0.173112 0.176115 -0.00000 -101.56910 -24.72185 -24.72082 -24.71683 -19.09987 -14.41363 -14.37998 -14.35753 -10.43780 -10.29558 -10.26012 -10.24275 -10.23669 -10.22999 -10.21330 -10.20675 -10.20084 -10.19713 -10.19571 -10.19181 -9.48345 -7.24800 -7.23833 -7.23797 -1.32480 -1.23906 -1.23381 -1.08156 -1.02911 -0.97331 -0.90251 -0.88399 -0.86382 -0.80026 -0.79312 -0.76991 -0.72337 -0.71469 -0.68197 -0.65849 -0.64182 -0.63056 -0.60371 -0.60041 -0.59169 -0.57200 -0.54003 -0.52904 -0.51379 -0.50142 -0.48418 -0.48233 -0.47855 -0.46900 -0.46573 -0.45499 -0.44723 -0.44539 -0.44449 -0.43621 -0.43175 -0.42344 -0.42073 -0.40371 -0.39974 -0.39032 -0.38421 -0.37881 -0.37104 -0.33432 -0.33272 -0.33135 -0.29292 -0.28179 -0.27428 -0.25149 -0.23334 -0.06943 -0.04506 -0.03160 -0.00801 -0.00400 0.00595 0.01188 0.02528 0.02691 0.03008 0.03874 0.04387 0.04679 0.04970 0.05264 0.05606 0.06065 0.06894 0.07531 0.07696 0.07750 0.08586 0.09040 0.09296 0.09491 0.10848 0.10938 0.11007 0.11239 0.11469 0.11625 0.12210 0.12446 0.12854 0.13601 0.13868 0.14591 0.14946 0.15442 0.15733 0.16006 0.16215 0.16389 0.17040 0.17313 0.17483 0.17801 0.18180 0.18975 0.19225 0.19512 0.20019 0.20154 0.20429 0.20689 0.20932 0.21755 0.22086 0.22349 0.22621 0.22748 0.23096 0.23343 0.23576 0.24271 0.24925 0.25087 0.25232 0.25671 0.25728 0.25949 0.26515 0.27053 0.27221 0.27571 0.27881 0.27973 0.28827 0.29060 0.29132 0.29755 0.30298 0.30837 0.30942 0.32013 0.32303 0.32404 0.33268 0.33904 0.34671 0.34865 0.35368 0.35696 0.36548 0.36669 0.37060 0.37283 0.38382 0.38592 0.39349 0.40266 0.40364 0.41326 0.41372 0.42670 0.43256 0.44040 0.44521 0.44871 0.45409 0.46649 0.47033 0.47499 0.47912 0.49201 0.49744 0.51035 0.51930 0.52962 0.54669 0.55889 0.56592 0.57627 0.58436 0.58513 0.59742 0.60268 0.60690 0.61640 0.61895 0.62550 0.63254 0.63743 0.63875 0.65164 0.65415 0.66469 0.66649 0.67104 0.67542 0.68015 0.68764 0.70004 0.70593 0.71493 0.72197 0.72960 0.73379 0.75063 0.75389 0.76013 0.76693 0.77266 0.78864 0.81181 0.82769 0.83549 0.84050 0.84318 0.84511 0.86031 0.86700 0.87279 0.88144 0.88356 0.88832 0.90106 0.90501 0.92156 0.92314 0.93473 0.93897 0.95415 0.95630 0.96610 0.96938 0.98687 1.00088 1.00864 1.01551 1.03595 1.03859 1.03914 1.05421 1.06745 1.07304 1.07622 1.08785 1.09812 1.11077 1.12907 1.13602 1.16911 1.18862 1.20836 1.21633 1.22651 1.25013 1.25520 1.28192 1.28381 1.30756 1.31554 1.33048 1.33754 1.34459 1.36449 1.37430 1.40156 1.40714 1.41971 1.42201 1.43873 1.44610 1.44914 1.46738 1.46832 1.47782 1.48400 1.49318 1.50374 1.51589 1.52380 1.52814 1.54357 1.54784 1.55237 1.56068 1.57441 1.58522 1.59213 1.60609 1.61045 1.62364 1.64480 1.65897 1.66073 1.68019 1.68431 1.70837 1.71308 1.72748 1.74404 1.74820 1.76113 1.76644 1.78120 1.79353 1.79918 1.81774 1.84448 1.84769 1.85790 1.88215 1.91049 1.91694 1.92772 1.93805 1.94630 1.95163 1.96602 1.97032 1.98011 2.00170 2.00644 2.01418 2.02845 2.05573 2.06812 2.07681 2.09100 2.09731 2.10485 2.12060 2.13449 2.14274 2.16335 2.18035 2.21477 2.25430 2.26014 2.27146 2.30895 2.31647 2.33460 2.34774 2.39125 2.39872 2.40316 2.42539 2.44036 2.45127 2.47297 2.49325 2.52599 2.53348 2.55792 2.56167 2.56987 2.59842 2.62802 2.63641 2.65153 2.67270 2.68478 2.70068 2.70603 2.71507 2.73508 2.73902 2.75418 2.77756 2.78003 2.78722 2.79902 2.81875 2.83520 2.84865 2.85536 2.86897 2.87381 2.88251 2.90673 2.91152 2.92105 2.94544 2.95706 2.97069 2.98283 2.99535 3.01143 3.04329 3.07617 3.09130 3.12227 3.16732 3.18313 3.20747 3.26954 3.32116 3.34541 3.35360 3.37431 3.39444 3.43695 3.49093 3.50941 3.52731 3.57445 3.61295 3.64031 3.69282 3.71182 3.74345 3.74384 3.75075 3.75500 3.76269 3.76616 3.77605 3.78382 3.80905 3.84632 3.87143 3.90525 3.90974 3.91964 3.92890 3.95450 4.01438 4.02133 4.03861 4.10094 4.14043 4.15391 4.16121 4.18501 4.20334 4.36792 4.57255 4.69366 4.81278 4.84333 4.90264 4.92752 4.99690 5.07390 5.09489 5.26363 5.50526 5.81268 6.31759 6.34657 6.36400 6.38503 6.39159 6.40428 6.46314 6.71768 6.73399 9.79326 23.49755 23.62150 23.67954 23.90462 23.93171 23.94292 23.95212 23.98455 24.00944 24.06294 24.08275 24.17748 25.83751 26.23759 26.68053 35.53142 35.58596 35.64917 50.05139 66.75029 66.76380 66.81318 215.78928 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 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.178991 0.089157 -0.689099 0.799266 0.179997 -1.235621 0.661440 0.173218 -0.403318 -0.128257 -0.140494 -0.091338 0.173389 0.185482 0.450909 -1.287629 1.915421 0.263434 -1.222184 0.054214 -0.068909 -0.391603 0.188814 -0.205933 0.312261 -0.290270 0.175746 0.176474 0.176441 -0.00000 3.47284673e+00 2.94576136e+00 7.59188316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8271 7.4874 1.9297 11.7347 -84.9393 -122.6597 -122.8378 1.4412 15.6879 -8.0155 25.2063 -12.5141 -12.6922 1.4412 15.6879 -8.0155 256.0992 3.5190 16.9686 -9.2697 70.7863 26.2117 -8.0174 7.7223 -0.1069 19.2294 -6463.2488 -1475.7277 -581.0302 72.7911 321.5595 54.9934 -50.5486 -37.4968 -10.3981 -1422.3547 -1360.0355 -328.3785 15.1027 34.3113 21.7055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1462.2478968 4.868E-9 1.028E-5 16.9152391,-8.4615889,-8.4536502,13.7066982,0.9100281,-5.7278003 C01 [X(C12H9Cl1F3N3O1)] -3.367673 -1.2091825 -2.9173957 -0.000000846 0.000006462 0.000009032 -0.000005976 0.000006734 0.000002210 0.000020723 -0.000007634 0.000019293 -0.000008562 0.000013190 -0.000010739 -0.000004529 0.000004530 -0.000000391 -0.000024065 -0.000007278 0.000003489 0.000012651 0.000004715 0.000005756 0.000002520 0.000008260 0.000006470 -0.000000805 0.000004900 0.000011994 0.000000824 -0.000002382 0.000002299 -0.000004232 -0.000012708 0.000003652 -0.000004720 -0.000011717 0.000007402 0.000001375 0.000011448 0.000011089 0.000001562 -0.000004524 -0.000001869 0.000028415 0.000012364 0.000021967 -0.000012204 0.000001181 0.000012223 0.000020420 -0.000009297 -0.000019034 -0.000003460 -0.000010815 0.000002471 -0.000015173 -0.000012462 0.000001835 0.000004349 0.000011265 0.000001742 -0.000017962 -0.000000811 -0.000012990 -0.000010342 -0.000016826 -0.000005713 0.000002555 0.000008600 -0.000011910 0.000020043 -0.000000031 -0.000001638 -0.000004380 0.000001164 -0.000011789 -0.000004794 -0.000009294 -0.000018911 0.000003825 -0.000001666 -0.000011534 0.000003864 0.000008232 -0.000012837 -0.000001076 0.000004398 -0.000003568 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3322,1.107,-1.7081;3.2879,.9043,-1.5048;2.9164,.2117,-.3505;3.9732,-.2089,.6293;1.5791,-.057,-.0731;.6084,.3782,-.9703;.9599,1.0692,-2.1266;.1874,1.3986,-2.8106;2.3032,1.3262,-2.3924;5.1306,-.5664,.0197;3.5933,-1.2597,1.3931;4.2978,.7927,1.4944;2.5804,1.8617,-3.2926;1.2933,-.5977,.8184;-.776,.0834,-.7193;-1.3818,.5034,.489;-2.7606,.1376,.5967;-3.5831,.5916,2.0715;-3.4464,-.5273,-.4109;-2.6683,-.8345,-1.5859;-1.4118,-.5444,-1.7214;-.7301,1.1293,1.3309;-3.1162,-1.3447,-2.428;-4.7447,-.8762,-.3375;-5.2472,-.6399,.5055;-5.4863,-1.5755,-1.3805;-6.5047,-1.7216,-1.0239;-5.0503,-2.5557,-1.5929;-5.5241,-.9926,-2.305; Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF3 octanol EM64L-G16RevC.01 81 C1[X(C12H9ClF3N3O)] 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3322,1.107,-1.7081;3.2879,.9043,-1.5048;2.9164,.2117,-.3505;3.9732,-.2089,.6293;1.5791,-.057,-.0731;.6084,.3782,-.9703;.9599,1.0692,-2.1266;.1874,1.3986,-2.8106;2.3032,1.3262,-2.3924;5.1306,-.5664,.0197;3.5933,-1.2597,1.3931;4.2978,.7927,1.4944;2.5804,1.8617,-3.2926;1.2933,-.5977,.8184;-.776,.0834,-.7193;-1.3818,.5034,.489;-2.7606,.1376,.5967;-3.5831,.5916,2.0715;-3.4464,-.5273,-.4109;-2.6683,-.8345,-1.5859;-1.4118,-.5444,-1.7214;-.7301,1.1293,1.3309;-3.1162,-1.3447,-2.428;-4.7447,-.8762,-.3375;-5.2472,-.6399,.5055;-5.4863,-1.5755,-1.3805;-6.5047,-1.7216,-1.0239;-5.0503,-2.5557,-1.5929;-5.5241,-.9926,-2.305; Optimization CONF3 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 14.2400000 3.6000000 3.6000000 4.5500000 5.6000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/octanol/CONF3/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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 19 19 20 20 24 24 26 26 26 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 21 17 22 18 19 20 24 21 23 25 26 27 28 29 1.0831 1.3965 1.3912 1.5012 1.392 1.3561 1.3535 1.3627 1.3916 1.0811 1.3922 1.4375 1.0831 1.3933 1.0834 1.4153 1.3427 1.4306 1.2351 1.7487 1.3884 1.4424 1.3464 1.2966 1.0818 1.0094 1.4584 1.0889 1.0936 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 20 19 19 21 15 19 19 25 24 24 24 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 24 24 24 26 26 26 26 26 26 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 21 21 17 22 22 18 19 19 20 24 24 21 23 23 20 25 26 26 27 28 29 28 29 29 120.2961 120.3968 119.3067 119.4185 121.065 119.4843 112.4119 112.8431 112.0894 106.7722 106.0143 106.2187 118.772 120.9816 120.2456 120.9705 119.6735 119.3386 119.6973 119.5692 120.7333 120.3149 119.9251 119.7593 120.0288 114.9353 124.9758 113.6368 120.4318 125.9307 116.7729 122.9485 120.2715 115.2616 124.115 120.6233 124.0702 120.7506 115.1774 119.0462 117.7046 125.1446 117.1504 107.8045 111.469 111.5094 108.4341 108.4195 109.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 21 21 6 16 15 15 22 22 16 16 18 18 17 17 24 24 17 17 20 20 19 23 19 19 19 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 24 24 24 24 24 24 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 21 21 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 26 26 26 26 26 26 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 21 16 21 2 13 2 13 17 22 17 22 20 20 18 19 18 19 20 24 20 24 21 23 21 23 25 26 25 26 15 15 27 28 29 27 28 29 2.0472 179.9741 -178.1915 -0.2645 -179.7411 -0.054 0.4978 -179.815 -35.5514 -156.3777 83.7519 146.4886 25.6623 -94.2082 -0.0076 179.6829 177.918 -2.3916 0.049 178.5227 -179.6438 -1.17 -179.9844 0.1825 1.5368 -178.2963 57.2647 -125.4165 -124.2365 53.0823 -0.4586 179.8537 179.7101 0.0225 -179.9581 0.3423 3.0093 -176.6904 -179.1924 -2.0254 178.9427 -2.0285 -1.3771 177.6516 0.2513 -179.6285 179.2472 -0.6325 0.9663 -179.5481 -179.1493 0.3362 -0.1582 -179.9296 179.9682 0.1968 -0.1396 -179.6511 179.5081 60.6144 -61.5923 -0.2644 -119.1582 118.6351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00097 0.00325 0.00512 0.00860 0.01094 0.01228 0.01408 0.01599 0.01741 0.01786 0.01982 0.02153 0.02247 0.02380 0.02396 0.02636 0.02812 0.02906 0.03108 0.03454 0.04859 0.06110 0.06147 0.11086 0.11281 0.11899 0.12021 0.12380 0.12577 0.12643 0.12863 0.13063 0.15498 0.17088 0.17372 0.17971 0.18357 0.18646 0.19183 0.19640 0.20407 0.21459 0.22045 0.22522 0.23197 0.23499 0.23620 0.24117 0.25933 0.26794 0.27582 0.29493 0.31247 0.32312 0.32921 0.33009 0.33084 0.34725 0.34911 0.35855 0.35995 0.36134 0.36255 0.36558 0.36568 0.37441 0.38510 0.39553 0.40672 0.43175 0.44251 0.46199 0.46972 0.47075 0.48748 0.50050 0.51140 0.55208 0.59149 0.71995 Angle between quadratic step and forces= 76.16 degrees. 1 2 0.00070943 0.00000051 0.00000044 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.04668 2.63906 2.62898 2.83692 2.63053 2.56267 2.55771 2.57514 2.62967 2.04293 2.63081 2.71650 2.04682 2.63294 2.04737 2.67456 2.53728 2.70344 2.33393 3.30448 2.62361 2.72573 2.54428 2.45027 2.04422 1.90753 2.75595 2.05765 2.06670 2.06662 2.09956 2.10132 2.08229 2.08425 2.11298 2.08540 1.96196 1.96948 1.95633 1.86353 1.85030 1.85387 2.07296 2.11153 2.09868 2.11133 2.08870 2.08285 2.08911 2.08688 2.10719 2.09989 2.09309 2.09019 2.09490 2.00600 2.18124 1.98334 2.10193 2.19791 2.03807 2.14586 2.09913 2.01169 2.16622 2.10527 2.16543 2.10749 2.01023 2.07775 2.05433 2.18419 2.04466 1.88154 1.94550 1.94621 1.89253 1.89228 1.90420 0.03573 3.14114 -3.11003 -0.00462 -3.13707 -0.00094 0.00869 -3.13836 -0.62049 -2.72931 1.46175 2.55671 0.44789 -1.64424 -0.00013 3.13606 3.10525 -0.04174 0.00086 3.11581 -3.13538 -0.02042 -3.14132 0.00319 0.02682 -3.11186 0.99946 -2.18893 -2.16834 0.92646 -0.00800 3.13904 3.13653 0.00039 -3.14086 0.00597 0.05252 -3.08383 -3.12750 -0.03535 3.12314 -0.03540 -0.02404 3.10061 0.00439 -3.13511 3.12845 -0.01104 0.01687 -3.13371 -3.12675 0.00587 -0.00276 -3.14036 3.14104 0.00343 -0.00244 -3.13550 3.13301 1.05792 -1.07499 -0.00461 -2.07970 2.07057 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00003 -0.00002 0.00006 -0.00002 0.00000 -0.00001 0.00003 -0.00007 -0.00000 -0.00003 -0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00008 -0.00001 -0.00006 0.00003 -0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00004 -0.00006 0.00001 -0.00006 0.00004 0.00002 -0.00000 0.00003 -0.00003 0.00002 -0.00000 -0.00001 0.00010 -0.00005 -0.00007 -0.00000 0.00001 -0.00000 -0.00003 0.00006 -0.00003 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00011 0.00006 -0.00001 0.00005 0.00002 -0.00006 -0.00004 -0.00008 -0.00006 -0.00001 -0.00000 0.00001 0.00002 0.00097 0.00100 0.00105 0.00096 0.00099 0.00103 0.00007 -0.00001 0.00009 0.00001 -0.00002 -0.00009 0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00004 -0.00052 -0.00073 -0.00059 -0.00080 0.00003 0.00003 0.00004 0.00004 0.00017 0.00009 0.00039 0.00032 -0.00018 -0.00039 -0.00009 0.00001 -0.00001 0.00009 -0.00037 -0.00035 -0.00026 -0.00024 0.00040 0.00051 0.00038 0.00048 0.00122 0.00007 0.00124 0.00010 -0.00004 -0.00014 -0.00140 -0.00133 -0.00131 -0.00254 -0.00246 -0.00244 -0.00001 -0.00001 -0.00001 -0.00007 0.00003 -0.00002 0.00006 -0.00002 0.00000 -0.00001 0.00003 -0.00007 -0.00000 -0.00003 -0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00008 -0.00001 -0.00006 0.00003 -0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00004 -0.00006 0.00001 -0.00006 0.00004 0.00002 -0.00000 0.00003 -0.00003 0.00002 -0.00000 -0.00001 0.00010 -0.00005 -0.00007 -0.00000 0.00001 -0.00000 -0.00003 0.00006 -0.00003 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00011 0.00006 -0.00001 0.00005 0.00002 -0.00006 -0.00004 -0.00008 -0.00006 -0.00001 -0.00000 0.00001 0.00002 0.00097 0.00100 0.00105 0.00096 0.00099 0.00103 0.00007 -0.00001 0.00009 0.00001 -0.00002 -0.00009 0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00004 -0.00052 -0.00073 -0.00059 -0.00080 0.00003 0.00003 0.00004 0.00004 0.00017 0.00009 0.00039 0.00032 -0.00018 -0.00039 -0.00009 0.00001 -0.00001 0.00009 -0.00037 -0.00035 -0.00026 -0.00024 0.00040 0.00051 0.00038 0.00048 0.00122 0.00007 0.00124 0.00010 -0.00004 -0.00014 -0.00140 -0.00133 -0.00131 -0.00254 -0.00246 -0.00244 2.04667 2.63905 2.62898 2.83686 2.63056 2.56266 2.55777 2.57512 2.62967 2.04292 2.63084 2.71643 2.04682 2.63291 2.04737 2.67456 2.53734 2.70340 2.33391 3.30452 2.62360 2.72572 2.54424 2.45025 2.04423 1.90753 2.75598 2.05764 2.06666 2.06663 2.09958 2.10132 2.08228 2.08432 2.11297 2.08533 1.96198 1.96944 1.95636 1.86351 1.85032 1.85383 2.07300 2.11147 2.09870 2.11127 2.08874 2.08287 2.08911 2.08691 2.10717 2.09991 2.09308 2.09018 2.09500 2.00595 2.18117 1.98333 2.10194 2.19790 2.03804 2.14592 2.09911 2.01164 2.16626 2.10529 2.16545 2.10752 2.01019 2.07778 2.05435 2.18419 2.04464 1.88154 1.94539 1.94626 1.89253 1.89233 1.90421 0.03567 3.14110 -3.11011 -0.00468 -3.13708 -0.00094 0.00870 -3.13835 -0.61952 -2.72830 1.46280 2.55766 0.44888 -1.64321 -0.00007 3.13605 3.10534 -0.04173 0.00083 3.11572 -3.13532 -0.02043 -3.14136 0.00316 0.02685 -3.11182 0.99893 -2.18966 -2.16893 0.92567 -0.00797 3.13907 3.13658 0.00043 -3.14069 0.00607 0.05292 -3.08351 -3.12768 -0.03574 3.12305 -0.03539 -0.02405 3.10070 0.00401 -3.13546 3.12819 -0.01128 0.01727 -3.13320 -3.12637 0.00635 -0.00155 -3.14029 -3.14091 0.00353 -0.00247 -3.13564 3.13160 1.05659 -1.07630 -0.00716 -2.08217 2.06813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.003508 0.000709 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.922086e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 522 A 502 A 502 809 522 77 77 1657.7774961608 29 29 29 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 -0.0283946403 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.083054 0.000000 2.156234 1.396532 0.000000 2.706336 2.502713 1.501236 0.000000 3.407093 2.427808 1.392016 2.499700 0.000000 3.865579 2.782534 2.395596 3.771654 1.391562 0.000000 3.398419 2.415257 2.778105 4.278860 2.422480 1.392166 0.000000 4.298873 3.400394 3.861175 5.361876 3.398443 2.146015 1.083132 0.000000 2.152491 1.391198 2.405769 3.778418 2.795878 2.407025 1.393293 2.157982 0.000000 2.534408 2.807628 2.375946 1.356109 3.589096 4.724682 4.967549 6.025560 4.170665 0.000000 3.970529 3.629641 2.379752 1.353482 2.766458 4.144579 4.974586 6.028079 4.762490 2.174916 0.000000 3.218098 3.166676 2.376821 1.362703 3.251278 4.456267 4.932510 5.982955 4.401198 2.171548 2.172364 0.000000 2.479696 2.147805 3.389872 4.648491 3.879293 3.388608 2.147926 2.484600 1.083420 4.834277 5.720514 5.196862 0.000000 4.303968 3.410532 2.157712 2.714516 1.081071 2.149579 3.400358 4.286936 3.876917 3.919617 2.461341 3.378918 4.960323 0.000000 5.302808 4.219778 3.713015 4.945618 2.446115 1.437509 2.442471 2.651718 3.718289 5.988011 5.035517 5.580940 4.587982 2.666527 0.000000 6.151542 5.093338 4.389097 5.403969 3.065364 2.471001 3.555929 3.761757 4.749602 6.616319 5.355082 5.775136 5.643033 2.911549 1.415315 0.000000 7.520670 6.448962 5.755984 6.742814 4.395364 3.723368 4.703852 4.678721 5.999174 7.943541 6.554275 7.145373 6.828264 4.126062 2.381872 1.430597 0.000000 8.786577 7.752367 6.946515 7.734240 5.627433 5.183322 6.204118 6.221179 7.423982 9.026600 7.442293 7.904555 8.268950 5.173441 3.990809 2.712591 1.748657 0.000000 8.053630 6.971176 6.405874 7.498925 5.058686 4.192141 4.990770 4.761530 6.357680 8.587880 7.303929 8.083627 7.094613 4.897043 2.756637 2.476819 1.388353 2.726349 0.000000 7.265831 6.205392 5.814654 7.029108 4.575266 3.547724 4.132842 3.826474 5.480456 7.966976 6.947105 7.788638 6.142570 4.640170 2.274758 2.783922 2.391067 4.030824 1.442392 0.000000 5.976781 4.922754 4.602725 5.885337 3.449606 2.344492 2.897076 2.742139 4.213215 6.770178 5.938231 6.687998 4.918921 3.710955 1.342671 2.446325 2.767285 4.515675 2.420165 1.296629 0.000000 5.904536 4.923084 4.119001 4.940063 2.951430 2.766118 3.848906 4.250473 4.806590 6.240410 4.939926 5.041809 5.733462 2.709182 2.302015 1.235065 2.376052 2.996199 3.627183 4.015126 3.547238 0.000000 7.874606 6.850105 6.567499 7.803715 5.408298 4.355038 4.746883 4.311199 6.042003 8.637564 7.721760 8.655775 6.593949 5.526449 3.230537 3.864318 3.387160 4.920751 2.201426 1.081756 2.011187 5.093589 0.000000 9.391626 8.309994 7.737989 8.796691 6.382058 5.534384 6.287120 5.967971 7.664637 9.886600 8.524274 9.375913 8.359763 6.153967 4.100872 3.727664 2.415988 3.050754 1.346373 2.423157 3.623989 4.787759 2.691089 0.000000 9.985871 8.903625 8.252436 9.231304 6.875481 6.123920 6.955360 6.684833 8.323019 10.389417 8.906487 9.702442 9.052887 6.548149 4.692000 4.031000 2.606907 2.595847 2.023693 3.326031 4.436014 4.920953 3.693712 1.009420 0.000000 10.183687 9.118791 8.652237 9.766755 7.344003 6.413309 7.007483 6.563665 8.373825 10.756279 9.498996 10.469114 8.974534 7.194072 5.037491 4.966271 3.778003 4.498334 2.490017 2.921032 4.216726 6.106503 2.601531 1.458384 2.118810 0.000000 11.220921 10.150009 9.641023 10.714875 8.307962 7.416754 8.045178 7.596862 9.420287 11.739005 10.393481 11.373578 10.026265 8.091164 6.014079 5.786533 4.483447 4.844451 3.339999 3.977534 5.273492 6.857063 3.687199 2.069688 2.256212 1.088860 0.000000 10.072845 9.028100 8.524793 9.584918 7.245851 6.404434 7.039035 6.674853 8.353663 10.498073 9.236221 10.398639 8.979453 7.063327 5.098875 5.210659 4.158290 5.048463 2.843340 2.938832 4.159410 6.386955 2.429962 2.119069 2.848239 1.093649 1.770536 0.000000 10.095218 9.049390 8.747238 9.971185 7.504150 6.424073 6.806313 6.212524 8.164097 10.913737 9.842482 10.681478 8.649052 7.509308 5.120303 5.215723 4.163469 5.043005 2.849817 2.949236 4.177639 6.380112 2.436632 2.119532 2.846083 1.093608 1.770341 1.781815 0.000000 C12H9ClF3N3O 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4848,1.5909,-.8718;-3.4307,1.3872,-.7291;-3.0218,.2789,.0158;-4.0553,-.6535,.5782;-1.6714,.0017,.2088;-.7257,.8519,-.3561;-1.1145,1.9619,-1.1011;-.3609,2.6098,-1.5317;-2.4701,2.2286,-1.2812;-5.1784,-.0035,.9721;-3.6088,-1.3471,1.6512;-4.4586,-1.5819,-.3342;-2.7761,3.0929,-1.8583;-1.3565,-.8537,.79;.6737,.6021,-.1424;1.2365,-.6413,-.5171;2.6368,-.7431,-.2425;3.4108,-2.258,-.6474;3.3777,.2985,.2993;2.6347,1.5034,.5763;1.3621,1.6365,.3664;.5339,-1.5155,-1.0344;3.1258,2.3726,.9927;4.6968,.2309,.5603;5.1732,-.6338,.3498;5.4962,1.3095,1.13;6.519,.9493,1.229;5.1332,1.5965,2.1209;5.5013,2.1902,.4817; 0.6541682 0.1440609 0.1299034 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= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 7.14D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1462.24789677826 -1462.24789677845 -0.000000000186 -1462.24789678 2 1.457476597077e+03 -6.759968516118e+03 2.182492707348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324066127 LenY= 11323793121 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8993 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8041517166. 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= 126253 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.63D-14 1.11D-09 XBig12= 3.11D+02 9.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.63D-14 1.11D-09 XBig12= 5.51D+01 1.05D+00. 87 vectors produced by pass 2 Test12= 3.63D-14 1.11D-09 XBig12= 5.41D-01 9.40D-02. 87 vectors produced by pass 3 Test12= 3.63D-14 1.11D-09 XBig12= 2.26D-03 3.76D-03. 87 vectors produced by pass 4 Test12= 3.63D-14 1.11D-09 XBig12= 7.51D-06 3.19D-04. 84 vectors produced by pass 5 Test12= 3.63D-14 1.11D-09 XBig12= 1.67D-08 1.29D-05. 43 vectors produced by pass 6 Test12= 3.63D-14 1.11D-09 XBig12= 2.65D-11 4.16D-07. 3 vectors produced by pass 7 Test12= 3.63D-14 1.11D-09 XBig12= 3.55D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 565 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.804 4.413 249.017 30.062 2.600 170.444 367.628 9.495 294.657 32.149 3.606 200.489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12852.200S Wed Feb 8 15:48:50 2023 -101.56910 -24.72185 -24.72082 -24.71683 -19.09987 -14.41363 -14.37998 -14.35753 -10.43780 -10.29558 -10.26012 -10.24275 -10.23669 -10.22999 -10.21330 -10.20675 -10.20084 -10.19713 -10.19571 -10.19181 -9.48345 -7.24800 -7.23833 -7.23797 -1.32480 -1.23906 -1.23381 -1.08156 -1.02911 -0.97331 -0.90251 -0.88399 -0.86382 -0.80026 -0.79312 -0.76991 -0.72337 -0.71469 -0.68197 -0.65849 -0.64182 -0.63056 -0.60371 -0.60041 -0.59169 -0.57200 -0.54003 -0.52904 -0.51379 -0.50142 -0.48418 -0.48233 -0.47855 -0.46900 -0.46573 -0.45499 -0.44723 -0.44539 -0.44449 -0.43621 -0.43175 -0.42344 -0.42073 -0.40371 -0.39974 -0.39032 -0.38421 -0.37881 -0.37104 -0.33432 -0.33272 -0.33135 -0.29292 -0.28179 -0.27428 -0.25149 -0.23334 -0.06943 -0.04506 -0.03160 -0.00801 -0.00400 0.00595 0.01188 0.02528 0.02691 0.03008 0.03874 0.04387 0.04679 0.04970 0.05264 0.05606 0.06065 0.06894 0.07531 0.07696 0.07750 0.08586 0.09040 0.09296 0.09491 0.10848 0.10938 0.11007 0.11239 0.11469 0.11625 0.12210 0.12446 0.12854 0.13601 0.13868 0.14591 0.14946 0.15442 0.15733 0.16006 0.16215 0.16389 0.17040 0.17313 0.17483 0.17801 0.18180 0.18975 0.19225 0.19512 0.20019 0.20154 0.20429 0.20689 0.20932 0.21755 0.22086 0.22349 0.22621 0.22748 0.23096 0.23343 0.23576 0.24271 0.24925 0.25087 0.25232 0.25671 0.25728 0.25949 0.26515 0.27053 0.27221 0.27571 0.27881 0.27973 0.28827 0.29060 0.29132 0.29755 0.30298 0.30837 0.30942 0.32013 0.32303 0.32404 0.33268 0.33904 0.34671 0.34865 0.35368 0.35696 0.36548 0.36669 0.37060 0.37283 0.38382 0.38592 0.39349 0.40266 0.40364 0.41326 0.41372 0.42670 0.43256 0.44040 0.44521 0.44871 0.45409 0.46649 0.47033 0.47499 0.47912 0.49201 0.49744 0.51035 0.51930 0.52962 0.54669 0.55889 0.56592 0.57627 0.58436 0.58513 0.59742 0.60268 0.60690 0.61640 0.61895 0.62550 0.63254 0.63743 0.63875 0.65164 0.65415 0.66469 0.66649 0.67104 0.67542 0.68015 0.68764 0.70004 0.70593 0.71493 0.72197 0.72960 0.73379 0.75063 0.75389 0.76013 0.76693 0.77266 0.78864 0.81181 0.82769 0.83549 0.84050 0.84318 0.84511 0.86031 0.86700 0.87279 0.88144 0.88356 0.88832 0.90106 0.90501 0.92156 0.92314 0.93473 0.93897 0.95415 0.95630 0.96610 0.96938 0.98687 1.00088 1.00864 1.01551 1.03595 1.03859 1.03914 1.05421 1.06745 1.07304 1.07622 1.08785 1.09812 1.11077 1.12907 1.13602 1.16911 1.18862 1.20836 1.21633 1.22651 1.25013 1.25520 1.28192 1.28381 1.30756 1.31554 1.33048 1.33754 1.34459 1.36449 1.37430 1.40156 1.40714 1.41971 1.42201 1.43873 1.44610 1.44914 1.46738 1.46832 1.47782 1.48400 1.49318 1.50374 1.51589 1.52380 1.52814 1.54357 1.54784 1.55237 1.56068 1.57441 1.58522 1.59213 1.60609 1.61045 1.62364 1.64480 1.65897 1.66073 1.68019 1.68431 1.70837 1.71308 1.72748 1.74404 1.74820 1.76113 1.76644 1.78120 1.79353 1.79918 1.81774 1.84448 1.84769 1.85790 1.88215 1.91049 1.91694 1.92772 1.93805 1.94630 1.95163 1.96602 1.97032 1.98011 2.00170 2.00644 2.01418 2.02845 2.05573 2.06812 2.07681 2.09100 2.09731 2.10485 2.12060 2.13449 2.14274 2.16335 2.18035 2.21477 2.25430 2.26014 2.27146 2.30895 2.31647 2.33460 2.34774 2.39125 2.39872 2.40316 2.42539 2.44036 2.45127 2.47297 2.49325 2.52599 2.53348 2.55792 2.56167 2.56987 2.59842 2.62802 2.63641 2.65153 2.67270 2.68478 2.70068 2.70603 2.71507 2.73508 2.73902 2.75418 2.77756 2.78003 2.78722 2.79902 2.81875 2.83520 2.84865 2.85536 2.86897 2.87381 2.88251 2.90673 2.91152 2.92105 2.94544 2.95706 2.97069 2.98283 2.99535 3.01143 3.04329 3.07617 3.09130 3.12227 3.16732 3.18313 3.20747 3.26954 3.32116 3.34541 3.35360 3.37431 3.39444 3.43695 3.49093 3.50941 3.52731 3.57445 3.61295 3.64031 3.69282 3.71182 3.74345 3.74384 3.75075 3.75500 3.76269 3.76616 3.77605 3.78382 3.80905 3.84632 3.87143 3.90525 3.90974 3.91964 3.92890 3.95450 4.01438 4.02133 4.03861 4.10094 4.14043 4.15391 4.16121 4.18501 4.20334 4.36792 4.57255 4.69366 4.81278 4.84333 4.90264 4.92752 4.99690 5.07390 5.09489 5.26363 5.50526 5.81268 6.31759 6.34657 6.36400 6.38503 6.39159 6.40428 6.46314 6.71768 6.73399 9.79326 23.49755 23.62150 23.67954 23.90462 23.93171 23.94292 23.95212 23.98455 24.00944 24.06294 24.08275 24.17748 25.83751 26.23759 26.68053 35.53142 35.58596 35.64917 50.05139 66.75029 66.76380 66.81318 215.78928 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 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.178991 0.089157 -0.689099 0.799266 0.179997 -1.235621 0.661440 0.173218 -0.403318 -0.128257 -0.140494 -0.091338 0.173389 0.185482 0.450909 -1.287629 1.915421 0.263434 -1.222184 0.054214 -0.068909 -0.391603 0.188814 -0.205933 0.312261 -0.290270 0.175746 0.176474 0.176441 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 19 20 21 22 24 26 C C C C C C C F F F N C C Cl C C N O N C 0.268148 -0.689099 0.799266 0.365479 -1.235621 0.834658 -0.229929 -0.128257 -0.140494 -0.091338 0.450909 -1.287629 1.915421 0.263434 -1.222184 0.243028 -0.068909 -0.391603 0.106328 0.238390 -0.00000 3.47284682e+00 2.94576140e+00 7.59188424e-01 3.43804287e+02 4.41313034e+00 2.49016674e+02 3.00616501e+01 2.59963393e+00 1.70444397e+02 -4.9781 0.0010 0.0011 0.0012 9.5058 13.0706 20.6344 29.5737 35.8196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3511 29.2426 35.6310 70.7304 75.4236 114.4044 126.6285 135.4485 179.9170 197.2840 215.6053 238.5036 249.1162 273.4229 300.6112 338.9374 343.7995 377.3454 384.0118 411.6386 421.7170 456.6502 463.6777 519.4879 544.1573 572.0311 587.5003 615.6851 658.5293 663.1660 681.9524 689.9034 709.9813 730.1299 753.1595 791.7027 818.6094 852.5134 877.1452 924.9925 943.4002 1000.6574 1008.3324 1017.0323 1049.2625 1064.1448 1077.2773 1100.9985 1106.0985 1136.4730 1148.3978 1171.7045 1192.1926 1198.7084 1260.4826 1302.4877 1327.6404 1335.8073 1354.1094 1370.8150 1441.5787 1454.7976 1472.1130 1484.9305 1489.8916 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 18.99840 18.99840 18.99840 1.00783 1.00783 14.00307 12.00000 12.00000 34.96885 12.00000 12.00000 14.00307 15.99491 1.00783 14.00307 1.00783 12.00000 1.00783 1.00783 1.00783 303.03862 0.99988 0.00456 0.01483 -0.00442 0.99995 -0.00933 -0.01487 0.00926 0.99985 asymmetric 1 0.03140 0.00691 0.00623 0.65417 0.14406 0.12990 526452.7 24.96 42.07 51.27 101.77 108.52 164.60 182.19 194.88 258.86 283.85 310.21 343.15 358.42 393.39 432.51 487.66 494.65 542.92 552.51 592.26 606.76 657.02 667.13 747.43 782.92 823.03 845.28 885.83 947.48 954.15 981.18 992.62 1021.50 1050.49 1083.63 1139.08 1177.80 1226.58 1262.02 1330.86 1357.34 1439.72 1450.77 1463.28 1509.65 1531.07 1549.96 1584.09 1591.43 1635.13 1652.29 1685.82 1715.30 1724.67 1813.55 1873.99 1910.18 1921.93 1948.26 1972.30 2074.11 2093.13 2118.04 2136.48 2143.62 2165.28 2187.79 2253.30 2348.24 2361.74 2365.74 2386.82 4356.79 4438.14 4521.88 4583.76 4601.98 4612.32 4622.91 4633.81 5195.38 0.200515 0.218209 0.219153 0.152299 -1462.047382 -1462.029688 -1462.028743 -1462.095598 136.928 65.844 140.707 0.000 0.000 0.000 0.889 2.981 43.023 0.889 2.981 34.528 135.151 59.883 63.156 1 0.593 1.986 6.916 2 0.593 1.984 5.880 3 0.594 1.982 5.488 4 0.598 1.968 4.133 5 0.599 1.965 4.007 6 0.607 1.937 3.193 7 0.611 1.927 2.997 8 0.613 1.918 2.867 9 0.629 1.867 2.329 10 0.637 1.844 2.158 11 0.645 1.817 1.996 12 0.656 1.782 1.814 13 0.662 1.764 1.737 14 0.676 1.722 1.574 15 0.693 1.673 1.413 16 0.719 1.598 1.217 17 0.723 1.588 1.194 18 0.748 1.518 1.050 19 0.753 1.504 1.023 20 0.776 1.445 0.921 21 0.784 1.423 0.886 22 0.815 1.346 0.776 23 0.821 1.331 0.755 24 0.874 1.207 0.611 25 0.899 1.152 0.556 26 0.928 1.092 0.500 27 0.945 1.058 0.472 28 0.975 0.999 0.423 0.885757e-70 -70.052685 -161.302269 0.150605e+23 22.177839 51.066362 0.544595e-85 -85.263926 -196.327446 1 0.119396e+02 1.076988 2.479857 2 0.708052e+01 0.850065 1.957348 3 0.580869e+01 0.764078 1.759355 4 0.291561e+01 0.464729 1.070079 5 0.273237e+01 0.436540 1.005169 6 0.178853e+01 0.252497 0.581396 7 0.161129e+01 0.207174 0.477035 8 0.150301e+01 0.176963 0.407473 9 0.111638e+01 0.047813 0.110094 10 0.101174e+01 0.005071 0.011675 11 0.919108e+00 -0.036633 -0.084351 12 0.822688e+00 -0.084765 -0.195179 13 0.783783e+00 -0.105804 -0.243623 14 0.705582e+00 -0.151452 -0.348732 15 0.632415e+00 -0.198998 -0.458209 16 0.548211e+00 -0.261052 -0.601094 17 0.538794e+00 -0.268577 -0.618422 18 0.480038e+00 -0.318724 -0.733890 19 0.469508e+00 -0.328357 -0.756070 20 0.429272e+00 -0.367268 -0.845665 21 0.415820e+00 -0.381094 -0.877502 22 0.373499e+00 -0.427711 -0.984841 23 0.365705e+00 -0.436869 -1.005927 24 0.310863e+00 -0.507432 -1.168404 25 0.290010e+00 -0.537587 -1.237840 26 0.268510e+00 -0.571039 -1.314866 27 0.257422e+00 -0.589354 -1.357037 28 0.238606e+00 -0.622319 -1.432943 0.925974e+07 6.966599 16.041186 1 0.124500e+02 1.095170 2.521723 2 0.759815e+01 0.880708 2.027905 3 0.633017e+01 0.801415 1.845327 4 0.345817e+01 0.538846 1.240740 5 0.327774e+01 0.515575 1.187155 6 0.235711e+01 0.372380 0.857436 7 0.218709e+01 0.339866 0.782570 8 0.208400e+01 0.318898 0.734289 9 0.172324e+01 0.236345 0.544205 10 0.162855e+01 0.211801 0.487690 11 0.154631e+01 0.189296 0.435870 12 0.146271e+01 0.165159 0.380292 13 0.142969e+01 0.155241 0.357455 14 0.136478e+01 0.135063 0.310994 15 0.130619e+01 0.116008 0.267118 16 0.124198e+01 0.094115 0.216708 17 0.123505e+01 0.091685 0.211112 18 0.119314e+01 0.076690 0.176585 19 0.118588e+01 0.074042 0.170489 20 0.115899e+01 0.064081 0.147553 21 0.115031e+01 0.060816 0.140034 22 0.112410e+01 0.050805 0.116983 23 0.111947e+01 0.049012 0.112853 24 0.108876e+01 0.036931 0.085037 25 0.107802e+01 0.032626 0.075125 26 0.106754e+01 0.028383 0.065354 27 0.106238e+01 0.026278 0.060507 28 0.105402e+01 0.022847 0.052607 0.100000e+01 0.000000 0.000000 0.207348e+09 8.316701 19.149911 0.784404e+07 6.894540 15.875265 Optimization CONF3 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8271 7.4874 1.9297 11.7347 -84.9393 -122.6597 -122.8378 1.4412 15.6879 -8.0155 25.2063 -12.5141 -12.6922 1.4412 15.6879 -8.0155 256.0992 3.5190 16.9686 -9.2697 70.7863 26.2117 -8.0174 7.7223 -0.1069 19.2294 -6463.2488 -1475.7277 -581.0302 72.7911 321.5595 54.9934 -50.5486 -37.4968 -10.3981 -1422.3547 -1360.0355 -328.3785 15.1027 34.3113 21.7055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1462.2478968 4.746E-9 1.028E-5 0.2005152 0.2182092 -1462.0296876 -1462.0287434 -1462.0955976 16.9152394,-8.4615892,-8.4536502,13.7066986,0.910029,-5.7278001 C01 [X(C12H9Cl1F3N3O1)] -3.3676731 -1.2091826 -2.9173957 -0.0122266 -0.0310363 0.0210921 -0.0216094 0.1649421 0.0246769 0.0122329 0.0285602 0.1370969 -0.035509 0.02066 -0.0191488 -0.0820708 -0.0769103 -0.0531554 0.1224093 -0.035461 -0.0319856 -0.2540163 0.0975339 -0.1202357 0.1737296 -0.2422584 0.0793842 -0.2074456 -0.0120418 -0.1914976 2.4924411 -0.1343473 0.2934786 -0.1393245 2.099626 -0.0337125 0.4413708 -0.0785791 2.2790119 -0.2062588 -0.1056782 0.0840212 -0.0334678 -0.0593244 0.0540904 -0.1006237 -0.0179927 0.0059887 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AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3322,1.107,-1.7081;3.2879,.9043,-1.5048;2.9164,.2117,-.3505;3.9732,-.2089,.6293;1.5791,-.057,-.0731;.6084,.3782,-.9703;.9599,1.0692,-2.1266;.1874,1.3986,-2.8106;2.3032,1.3262,-2.3924;5.1306,-.5664,.0197;3.5933,-1.2597,1.3931;4.2978,.7927,1.4944;2.5804,1.8617,-3.2926;1.2933,-.5977,.8184;-.776,.0834,-.7193;-1.3818,.5034,.489;-2.7606,.1376,.5967;-3.5831,.5916,2.0715;-3.4464,-.5273,-.4109;-2.6683,-.8345,-1.5859;-1.4118,-.5444,-1.7214;-.7301,1.1293,1.3309;-3.1162,-1.3447,-2.428;-4.7447,-.8762,-.3375;-5.2472,-.6399,.5055;-5.4863,-1.5755,-1.3805;-6.5047,-1.7216,-1.0239;-5.0503,-2.5557,-1.5929;-5.5241,-.9926,-2.305; Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H9ClF3N3O)] 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3322,1.107,-1.7081;3.2879,.9043,-1.5048;2.9164,.2117,-.3505;3.9732,-.2089,.6293;1.5791,-.057,-.0731;.6084,.3782,-.9703;.9599,1.0692,-2.1266;.1874,1.3986,-2.8106;2.3032,1.3262,-2.3924;5.1306,-.5664,.0197;3.5933,-1.2597,1.3931;4.2978,.7927,1.4944;2.5804,1.8617,-3.2926;1.2933,-.5977,.8184;-.776,.0834,-.7193;-1.3818,.5034,.489;-2.7606,.1376,.5967;-3.5831,.5916,2.0715;-3.4464,-.5273,-.4109;-2.6683,-.8345,-1.5859;-1.4118,-.5444,-1.7214;-.7301,1.1293,1.3309;-3.1162,-1.3447,-2.428;-4.7447,-.8762,-.3375;-5.2472,-.6399,.5055;-5.4863,-1.5755,-1.3805;-6.5047,-1.7216,-1.0239;-5.0503,-2.5557,-1.5929;-5.5241,-.9926,-2.305; oldchk=/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/octanol/C #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 CONF3 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 14.2400000 3.6000000 3.6000000 4.5500000 5.6000000 1.0000000 4.5500000 1.0000000 3.6000000 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 522 A 502 A 502 809 522 77 77 1657.7774961608 29 29 29 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 -0.0283946403 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.083054 0.000000 2.156234 1.396532 0.000000 2.706336 2.502713 1.501236 0.000000 3.407093 2.427808 1.392016 2.499700 0.000000 3.865579 2.782534 2.395596 3.771654 1.391562 0.000000 3.398419 2.415257 2.778105 4.278860 2.422480 1.392166 0.000000 4.298873 3.400394 3.861175 5.361876 3.398443 2.146015 1.083132 0.000000 2.152491 1.391198 2.405769 3.778418 2.795878 2.407025 1.393293 2.157982 0.000000 2.534408 2.807628 2.375946 1.356109 3.589096 4.724682 4.967549 6.025560 4.170665 0.000000 3.970529 3.629641 2.379752 1.353482 2.766458 4.144579 4.974586 6.028079 4.762490 2.174916 0.000000 3.218098 3.166676 2.376821 1.362703 3.251278 4.456267 4.932510 5.982955 4.401198 2.171548 2.172364 0.000000 2.479696 2.147805 3.389872 4.648491 3.879293 3.388608 2.147926 2.484600 1.083420 4.834277 5.720514 5.196862 0.000000 4.303968 3.410532 2.157712 2.714516 1.081071 2.149579 3.400358 4.286936 3.876917 3.919617 2.461341 3.378918 4.960323 0.000000 5.302808 4.219778 3.713015 4.945618 2.446115 1.437509 2.442471 2.651718 3.718289 5.988011 5.035517 5.580940 4.587982 2.666527 0.000000 6.151542 5.093338 4.389097 5.403969 3.065364 2.471001 3.555929 3.761757 4.749602 6.616319 5.355082 5.775136 5.643033 2.911549 1.415315 0.000000 7.520670 6.448962 5.755984 6.742814 4.395364 3.723368 4.703852 4.678721 5.999174 7.943541 6.554275 7.145373 6.828264 4.126062 2.381872 1.430597 0.000000 8.786577 7.752367 6.946515 7.734240 5.627433 5.183322 6.204118 6.221179 7.423982 9.026600 7.442293 7.904555 8.268950 5.173441 3.990809 2.712591 1.748657 0.000000 8.053630 6.971176 6.405874 7.498925 5.058686 4.192141 4.990770 4.761530 6.357680 8.587880 7.303929 8.083627 7.094613 4.897043 2.756637 2.476819 1.388353 2.726349 0.000000 7.265831 6.205392 5.814654 7.029108 4.575266 3.547724 4.132842 3.826474 5.480456 7.966976 6.947105 7.788638 6.142570 4.640170 2.274758 2.783922 2.391067 4.030824 1.442392 0.000000 5.976781 4.922754 4.602725 5.885337 3.449606 2.344492 2.897076 2.742139 4.213215 6.770178 5.938231 6.687998 4.918921 3.710955 1.342671 2.446325 2.767285 4.515675 2.420165 1.296629 0.000000 5.904536 4.923084 4.119001 4.940063 2.951430 2.766118 3.848906 4.250473 4.806590 6.240410 4.939926 5.041809 5.733462 2.709182 2.302015 1.235065 2.376052 2.996199 3.627183 4.015126 3.547238 0.000000 7.874606 6.850105 6.567499 7.803715 5.408298 4.355038 4.746883 4.311199 6.042003 8.637564 7.721760 8.655775 6.593949 5.526449 3.230537 3.864318 3.387160 4.920751 2.201426 1.081756 2.011187 5.093589 0.000000 9.391626 8.309994 7.737989 8.796691 6.382058 5.534384 6.287120 5.967971 7.664637 9.886600 8.524274 9.375913 8.359763 6.153967 4.100872 3.727664 2.415988 3.050754 1.346373 2.423157 3.623989 4.787759 2.691089 0.000000 9.985871 8.903625 8.252436 9.231304 6.875481 6.123920 6.955360 6.684833 8.323019 10.389417 8.906487 9.702442 9.052887 6.548149 4.692000 4.031000 2.606907 2.595847 2.023693 3.326031 4.436014 4.920953 3.693712 1.009420 0.000000 10.183687 9.118791 8.652237 9.766755 7.344003 6.413309 7.007483 6.563665 8.373825 10.756279 9.498996 10.469114 8.974534 7.194072 5.037491 4.966271 3.778003 4.498334 2.490017 2.921032 4.216726 6.106503 2.601531 1.458384 2.118810 0.000000 11.220921 10.150009 9.641023 10.714875 8.307962 7.416754 8.045178 7.596862 9.420287 11.739005 10.393481 11.373578 10.026265 8.091164 6.014079 5.786533 4.483447 4.844451 3.339999 3.977534 5.273492 6.857063 3.687199 2.069688 2.256212 1.088860 0.000000 10.072845 9.028100 8.524793 9.584918 7.245851 6.404434 7.039035 6.674853 8.353663 10.498073 9.236221 10.398639 8.979453 7.063327 5.098875 5.210659 4.158290 5.048463 2.843340 2.938832 4.159410 6.386955 2.429962 2.119069 2.848239 1.093649 1.770536 0.000000 10.095218 9.049390 8.747238 9.971185 7.504150 6.424073 6.806313 6.212524 8.164097 10.913737 9.842482 10.681478 8.649052 7.509308 5.120303 5.215723 4.163469 5.043005 2.849817 2.949236 4.177639 6.380112 2.436632 2.119532 2.846083 1.093608 1.770341 1.781815 0.000000 C12H9ClF3N3O 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4848,1.5909,-.8718;-3.4307,1.3872,-.7291;-3.0218,.2789,.0158;-4.0553,-.6535,.5782;-1.6714,.0017,.2088;-.7257,.8519,-.3561;-1.1145,1.9619,-1.1011;-.3609,2.6098,-1.5317;-2.4701,2.2286,-1.2812;-5.1784,-.0035,.9721;-3.6088,-1.3471,1.6512;-4.4586,-1.5819,-.3342;-2.7761,3.0929,-1.8583;-1.3565,-.8537,.79;.6737,.6021,-.1424;1.2365,-.6413,-.5171;2.6368,-.7431,-.2425;3.4108,-2.258,-.6474;3.3777,.2985,.2993;2.6347,1.5034,.5763;1.3621,1.6365,.3664;.5339,-1.5155,-1.0344;3.1258,2.3726,.9927;4.6968,.2309,.5603;5.1732,-.6338,.3498;5.4962,1.3095,1.13;6.519,.9493,1.229;5.1332,1.5965,2.1209;5.5013,2.1902,.4817; 0.6541682 0.1440609 0.1299034 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= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 7.14D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1462.24789677830 -1462.24789677810 0.000000000197 -1462.24789678 2 1.457476597031e+03 -6.759968515839e+03 2.182492707116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324066127 LenY= 11323793121 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. PT252.700S Wed Feb 8 15:49:25 2023 -101.56910 -24.72185 -24.72082 -24.71683 -19.09987 -14.41363 -14.37998 -14.35753 -10.43780 -10.29558 -10.26012 -10.24275 -10.23669 -10.22999 -10.21330 -10.20675 -10.20084 -10.19713 -10.19571 -10.19181 -9.48345 -7.24800 -7.23833 -7.23797 -1.32480 -1.23906 -1.23381 -1.08156 -1.02911 -0.97331 -0.90251 -0.88399 -0.86382 -0.80026 -0.79312 -0.76991 -0.72337 -0.71469 -0.68197 -0.65849 -0.64182 -0.63056 -0.60371 -0.60041 -0.59169 -0.57200 -0.54003 -0.52904 -0.51379 -0.50142 -0.48418 -0.48233 -0.47855 -0.46900 -0.46573 -0.45499 -0.44723 -0.44539 -0.44449 -0.43621 -0.43175 -0.42344 -0.42073 -0.40371 -0.39974 -0.39032 -0.38421 -0.37881 -0.37104 -0.33432 -0.33272 -0.33135 -0.29292 -0.28179 -0.27428 -0.25149 -0.23334 -0.06943 -0.04506 -0.03160 -0.00801 -0.00400 0.00595 0.01188 0.02528 0.02691 0.03008 0.03874 0.04387 0.04679 0.04970 0.05264 0.05606 0.06065 0.06894 0.07531 0.07696 0.07750 0.08586 0.09040 0.09296 0.09491 0.10848 0.10938 0.11007 0.11239 0.11469 0.11625 0.12210 0.12446 0.12854 0.13601 0.13868 0.14591 0.14946 0.15442 0.15733 0.16006 0.16215 0.16389 0.17040 0.17313 0.17483 0.17801 0.18180 0.18975 0.19225 0.19512 0.20019 0.20154 0.20429 0.20689 0.20932 0.21755 0.22086 0.22349 0.22621 0.22748 0.23096 0.23343 0.23576 0.24271 0.24925 0.25087 0.25232 0.25671 0.25728 0.25949 0.26515 0.27053 0.27221 0.27571 0.27881 0.27973 0.28827 0.29060 0.29132 0.29755 0.30298 0.30837 0.30942 0.32013 0.32303 0.32404 0.33268 0.33904 0.34671 0.34865 0.35368 0.35696 0.36548 0.36669 0.37060 0.37283 0.38382 0.38592 0.39349 0.40266 0.40364 0.41326 0.41372 0.42670 0.43256 0.44040 0.44521 0.44871 0.45409 0.46649 0.47033 0.47499 0.47912 0.49201 0.49744 0.51035 0.51930 0.52962 0.54669 0.55889 0.56592 0.57627 0.58436 0.58513 0.59742 0.60268 0.60690 0.61640 0.61895 0.62550 0.63254 0.63743 0.63875 0.65164 0.65415 0.66469 0.66649 0.67104 0.67542 0.68015 0.68764 0.70004 0.70593 0.71493 0.72197 0.72960 0.73379 0.75063 0.75389 0.76013 0.76693 0.77266 0.78864 0.81181 0.82769 0.83549 0.84050 0.84318 0.84511 0.86031 0.86700 0.87279 0.88144 0.88356 0.88832 0.90106 0.90501 0.92156 0.92314 0.93473 0.93897 0.95415 0.95630 0.96610 0.96938 0.98687 1.00088 1.00864 1.01551 1.03595 1.03859 1.03914 1.05421 1.06745 1.07304 1.07622 1.08785 1.09812 1.11077 1.12907 1.13602 1.16911 1.18862 1.20836 1.21633 1.22651 1.25013 1.25520 1.28192 1.28381 1.30756 1.31554 1.33048 1.33754 1.34459 1.36449 1.37430 1.40156 1.40714 1.41971 1.42201 1.43873 1.44610 1.44914 1.46738 1.46832 1.47782 1.48400 1.49318 1.50374 1.51589 1.52380 1.52814 1.54357 1.54784 1.55237 1.56068 1.57441 1.58522 1.59213 1.60609 1.61045 1.62364 1.64480 1.65897 1.66073 1.68019 1.68431 1.70837 1.71308 1.72748 1.74404 1.74820 1.76113 1.76644 1.78120 1.79353 1.79918 1.81774 1.84448 1.84769 1.85790 1.88215 1.91049 1.91694 1.92772 1.93805 1.94630 1.95163 1.96602 1.97032 1.98011 2.00170 2.00644 2.01418 2.02845 2.05573 2.06812 2.07681 2.09100 2.09731 2.10485 2.12060 2.13449 2.14274 2.16335 2.18035 2.21477 2.25430 2.26014 2.27146 2.30895 2.31647 2.33460 2.34774 2.39125 2.39872 2.40316 2.42539 2.44036 2.45127 2.47297 2.49325 2.52599 2.53348 2.55792 2.56167 2.56987 2.59842 2.62802 2.63641 2.65153 2.67270 2.68478 2.70068 2.70603 2.71507 2.73508 2.73902 2.75418 2.77756 2.78003 2.78722 2.79902 2.81875 2.83520 2.84865 2.85536 2.86897 2.87381 2.88251 2.90673 2.91152 2.92105 2.94544 2.95706 2.97069 2.98283 2.99535 3.01143 3.04329 3.07617 3.09130 3.12227 3.16732 3.18313 3.20747 3.26954 3.32116 3.34541 3.35360 3.37431 3.39444 3.43695 3.49093 3.50941 3.52731 3.57445 3.61295 3.64031 3.69282 3.71182 3.74345 3.74384 3.75075 3.75500 3.76269 3.76616 3.77605 3.78382 3.80905 3.84632 3.87143 3.90525 3.90974 3.91964 3.92890 3.95450 4.01438 4.02133 4.03861 4.10094 4.14043 4.15391 4.16121 4.18501 4.20334 4.36792 4.57255 4.69366 4.81278 4.84333 4.90264 4.92752 4.99690 5.07390 5.09489 5.26363 5.50526 5.81268 6.31759 6.34657 6.36400 6.38503 6.39159 6.40428 6.46314 6.71768 6.73399 9.79326 23.49755 23.62150 23.67954 23.90462 23.93171 23.94292 23.95212 23.98455 24.00944 24.06294 24.08275 24.17748 25.83751 26.23759 26.68053 35.53142 35.58596 35.64917 50.05139 66.75029 66.76380 66.81318 215.78928 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 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.178991 0.089157 -0.689099 0.799266 0.179997 -1.235621 0.661440 0.173218 -0.403318 -0.128257 -0.140494 -0.091338 0.173389 0.185482 0.450909 -1.287629 1.915421 0.263434 -1.222184 0.054214 -0.068909 -0.391603 0.188814 -0.205933 0.312261 -0.290270 0.175746 0.176474 0.176441 -0.00000 8.8271 7.4874 1.9297 11.7347 -84.9393 -122.6597 -122.8378 1.4412 15.6879 -8.0155 25.2063 -12.5141 -12.6922 1.4412 15.6879 -8.0155 256.0992 3.5190 16.9686 -9.2697 70.7863 26.2117 -8.0174 7.7223 -0.1069 19.2294 -6463.2488 -1475.7277 -581.0302 72.7911 321.5595 54.9934 -50.5486 -37.4968 -10.3981 -1422.3547 -1360.0355 -328.3785 15.1027 34.3113 21.7055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS MLEIFERM 2023-02-08T00:00:00.000 0 Wavefunction CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1462.2478968 RMSD=7.836e-10 Dipole=-3.3676731,-1.2091826,-2.9173957 Quadrupole=16.9152394,-8.4615892,-8.4536502,13.7066985,0.9100288,-5.7278001 PG=C01 [X(C12H9Cl1F3N3O1)] 0 4.3322446757 1.1070474553 -1.7081144297 0 3.2879305583 0.9043263555 -1.504844155 0 2.916428808 0.2117388626 -0.35045692 0 3.9732140895 -0.2088988753 0.6293276357 0 1.5790551667 -0.0570091993 -0.0731216722 0 0.6083990918 0.3781585054 -0.9702836646 0 0.9599010781 1.0692053518 -2.1265819208 0 0.1873907715 1.3986432553 -2.8105947777 0 2.303232554 1.3261964285 -2.3924409974 0 5.130601764 -0.5664318768 0.0196918361 0 3.5932612635 -1.2597247223 1.3930772122 0 4.2978083138 0.7927151656 1.4944101809 0 2.580411333 1.8616550919 -3.2925819719 0 1.2933444173 -0.5976959576 0.8183608586 0 -0.7759969208 0.083431775 -0.7192533955 0 -1.3817661103 0.5033947284 0.4889648672 0 -2.7606112841 0.1376201512 0.5966817528 0 -3.5830840137 0.5916186233 2.0715461094 0 -3.4463883942 -0.5272674665 -0.4108692849 0 -2.6683045381 -0.8345186506 -1.5858916246 0 -1.4118318176 -0.5444116846 -1.7213974958 0 -0.7300931776 1.1293367873 1.3309292484 0 -3.1162348564 -1.3447404124 -2.4280488549 0 -4.7446879165 -0.8761931095 -0.3374588708 0 -5.2471904315 -0.6399260335 0.5055106385 0 -5.4863144286 -1.5754934116 -1.3804605552 0 -6.5047228259 -1.7215685007 -1.0239182268 0 -5.0503463943 -2.5557279911 -1.5929224966 0 -5.5241494314 -0.9926244282 -2.3050203138 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H9ClF3N3O)] 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3322,1.107,-1.7081;3.2879,.9043,-1.5048;2.9164,.2117,-.3505;3.9732,-.2089,.6293;1.5791,-.057,-.0731;.6084,.3782,-.9703;.9599,1.0692,-2.1266;.1874,1.3986,-2.8106;2.3032,1.3262,-2.3924;5.1306,-.5664,.0197;3.5933,-1.2597,1.3931;4.2978,.7927,1.4944;2.5804,1.8617,-3.2926;1.2933,-.5977,.8184;-.776,.0834,-.7193;-1.3818,.5034,.489;-2.7606,.1376,.5967;-3.5831,.5916,2.0715;-3.4464,-.5273,-.4109;-2.6683,-.8345,-1.5859;-1.4118,-.5444,-1.7214;-.7301,1.1293,1.3309;-3.1162,-1.3447,-2.428;-4.7447,-.8762,-.3375;-5.2472,-.6399,.5055;-5.4863,-1.5755,-1.3805;-6.5047,-1.7216,-1.0239;-5.0503,-2.5557,-1.5929;-5.5241,-.9926,-2.305; oldchk=/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/octanol/C #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 CONF3 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 14.2400000 3.6000000 3.6000000 4.5500000 5.6000000 1.0000000 4.5500000 1.0000000 3.6000000 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 522 A 502 A 502 809 522 77 77 1657.7774961608 29 29 29 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 -0.0283946403 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.083054 0.000000 2.156234 1.396532 0.000000 2.706336 2.502713 1.501236 0.000000 3.407093 2.427808 1.392016 2.499700 0.000000 3.865579 2.782534 2.395596 3.771654 1.391562 0.000000 3.398419 2.415257 2.778105 4.278860 2.422480 1.392166 0.000000 4.298873 3.400394 3.861175 5.361876 3.398443 2.146015 1.083132 0.000000 2.152491 1.391198 2.405769 3.778418 2.795878 2.407025 1.393293 2.157982 0.000000 2.534408 2.807628 2.375946 1.356109 3.589096 4.724682 4.967549 6.025560 4.170665 0.000000 3.970529 3.629641 2.379752 1.353482 2.766458 4.144579 4.974586 6.028079 4.762490 2.174916 0.000000 3.218098 3.166676 2.376821 1.362703 3.251278 4.456267 4.932510 5.982955 4.401198 2.171548 2.172364 0.000000 2.479696 2.147805 3.389872 4.648491 3.879293 3.388608 2.147926 2.484600 1.083420 4.834277 5.720514 5.196862 0.000000 4.303968 3.410532 2.157712 2.714516 1.081071 2.149579 3.400358 4.286936 3.876917 3.919617 2.461341 3.378918 4.960323 0.000000 5.302808 4.219778 3.713015 4.945618 2.446115 1.437509 2.442471 2.651718 3.718289 5.988011 5.035517 5.580940 4.587982 2.666527 0.000000 6.151542 5.093338 4.389097 5.403969 3.065364 2.471001 3.555929 3.761757 4.749602 6.616319 5.355082 5.775136 5.643033 2.911549 1.415315 0.000000 7.520670 6.448962 5.755984 6.742814 4.395364 3.723368 4.703852 4.678721 5.999174 7.943541 6.554275 7.145373 6.828264 4.126062 2.381872 1.430597 0.000000 8.786577 7.752367 6.946515 7.734240 5.627433 5.183322 6.204118 6.221179 7.423982 9.026600 7.442293 7.904555 8.268950 5.173441 3.990809 2.712591 1.748657 0.000000 8.053630 6.971176 6.405874 7.498925 5.058686 4.192141 4.990770 4.761530 6.357680 8.587880 7.303929 8.083627 7.094613 4.897043 2.756637 2.476819 1.388353 2.726349 0.000000 7.265831 6.205392 5.814654 7.029108 4.575266 3.547724 4.132842 3.826474 5.480456 7.966976 6.947105 7.788638 6.142570 4.640170 2.274758 2.783922 2.391067 4.030824 1.442392 0.000000 5.976781 4.922754 4.602725 5.885337 3.449606 2.344492 2.897076 2.742139 4.213215 6.770178 5.938231 6.687998 4.918921 3.710955 1.342671 2.446325 2.767285 4.515675 2.420165 1.296629 0.000000 5.904536 4.923084 4.119001 4.940063 2.951430 2.766118 3.848906 4.250473 4.806590 6.240410 4.939926 5.041809 5.733462 2.709182 2.302015 1.235065 2.376052 2.996199 3.627183 4.015126 3.547238 0.000000 7.874606 6.850105 6.567499 7.803715 5.408298 4.355038 4.746883 4.311199 6.042003 8.637564 7.721760 8.655775 6.593949 5.526449 3.230537 3.864318 3.387160 4.920751 2.201426 1.081756 2.011187 5.093589 0.000000 9.391626 8.309994 7.737989 8.796691 6.382058 5.534384 6.287120 5.967971 7.664637 9.886600 8.524274 9.375913 8.359763 6.153967 4.100872 3.727664 2.415988 3.050754 1.346373 2.423157 3.623989 4.787759 2.691089 0.000000 9.985871 8.903625 8.252436 9.231304 6.875481 6.123920 6.955360 6.684833 8.323019 10.389417 8.906487 9.702442 9.052887 6.548149 4.692000 4.031000 2.606907 2.595847 2.023693 3.326031 4.436014 4.920953 3.693712 1.009420 0.000000 10.183687 9.118791 8.652237 9.766755 7.344003 6.413309 7.007483 6.563665 8.373825 10.756279 9.498996 10.469114 8.974534 7.194072 5.037491 4.966271 3.778003 4.498334 2.490017 2.921032 4.216726 6.106503 2.601531 1.458384 2.118810 0.000000 11.220921 10.150009 9.641023 10.714875 8.307962 7.416754 8.045178 7.596862 9.420287 11.739005 10.393481 11.373578 10.026265 8.091164 6.014079 5.786533 4.483447 4.844451 3.339999 3.977534 5.273492 6.857063 3.687199 2.069688 2.256212 1.088860 0.000000 10.072845 9.028100 8.524793 9.584918 7.245851 6.404434 7.039035 6.674853 8.353663 10.498073 9.236221 10.398639 8.979453 7.063327 5.098875 5.210659 4.158290 5.048463 2.843340 2.938832 4.159410 6.386955 2.429962 2.119069 2.848239 1.093649 1.770536 0.000000 10.095218 9.049390 8.747238 9.971185 7.504150 6.424073 6.806313 6.212524 8.164097 10.913737 9.842482 10.681478 8.649052 7.509308 5.120303 5.215723 4.163469 5.043005 2.849817 2.949236 4.177639 6.380112 2.436632 2.119532 2.846083 1.093608 1.770341 1.781815 0.000000 C12H9ClF3N3O 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4848,1.5909,-.8718;-3.4307,1.3872,-.7291;-3.0218,.2789,.0158;-4.0553,-.6535,.5782;-1.6714,.0017,.2088;-.7257,.8519,-.3561;-1.1145,1.9619,-1.1011;-.3609,2.6098,-1.5317;-2.4701,2.2286,-1.2812;-5.1784,-.0035,.9721;-3.6088,-1.3471,1.6512;-4.4586,-1.5819,-.3342;-2.7761,3.0929,-1.8583;-1.3565,-.8537,.79;.6737,.6021,-.1424;1.2365,-.6413,-.5171;2.6368,-.7431,-.2425;3.4108,-2.258,-.6474;3.3777,.2985,.2993;2.6347,1.5034,.5763;1.3621,1.6365,.3664;.5339,-1.5155,-1.0344;3.1258,2.3726,.9927;4.6968,.2309,.5603;5.1732,-.6338,.3498;5.4962,1.3095,1.13;6.519,.9493,1.229;5.1332,1.5965,2.1209;5.5013,2.1902,.4817; 0.6541682 0.1440609 0.1299034 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= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 7.14D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1462.24789677830 -1462.24789677829 0.000000000012 -1462.24789678 2 1.457476597031e+03 -6.759968515839e+03 2.182492707116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324066127 LenY= 11323793121 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 3.9804 311.49 0.1128 0.000 76 78 -0.12144 77 78 0.69145 -1462.10161926 2 Singlet-A 4.3009 288.27 0.2822 0.000 75 78 -0.12817 76 78 0.66360 77 78 0.11324 77 81 0.10186 3 Singlet-A 4.5743 271.05 0.0006 0.000 74 78 -0.13096 75 78 0.30710 77 79 0.61345 4 Singlet-A 4.6142 268.70 0.0550 0.000 73 78 0.10375 74 78 -0.21875 75 78 0.54009 76 78 0.13943 77 79 -0.33054 5 Singlet-A 4.8265 256.88 0.0471 0.000 74 78 0.29533 74 80 0.11693 75 78 0.10980 76 79 0.58074 76 80 0.11542 6 Singlet-A 4.9138 252.32 0.0568 0.000 77 80 0.67669 77 82 -0.10889 7 Singlet-A 5.1134 242.47 0.0799 0.000 73 78 -0.10995 74 78 0.48824 75 78 0.22344 76 79 -0.32309 76 80 0.24998 8 Singlet-A 5.2265 237.22 0.0365 0.000 74 78 -0.27292 74 79 -0.12223 75 78 -0.12070 75 79 -0.13746 76 80 0.56748 77 81 -0.15197 9 Singlet-A 5.2917 234.30 0.0223 0.000 73 78 0.16919 77 81 -0.19127 77 82 0.61982 77 83 -0.15316 10 Singlet-A 5.3570 231.44 0.0231 0.000 73 78 0.56190 77 80 -0.10346 77 81 -0.28596 77 82 -0.22769 PT6679.700S Wed Feb 8 16:03:22 2023 -101.56910 -24.72185 -24.72082 -24.71683 -19.09987 -14.41363 -14.37998 -14.35753 -10.43780 -10.29558 -10.26012 -10.24275 -10.23669 -10.22999 -10.21330 -10.20675 -10.20084 -10.19713 -10.19571 -10.19181 -9.48345 -7.24800 -7.23833 -7.23797 -1.32480 -1.23906 -1.23381 -1.08156 -1.02911 -0.97331 -0.90251 -0.88399 -0.86382 -0.80026 -0.79312 -0.76991 -0.72337 -0.71469 -0.68197 -0.65849 -0.64182 -0.63056 -0.60371 -0.60041 -0.59169 -0.57200 -0.54003 -0.52904 -0.51379 -0.50142 -0.48418 -0.48233 -0.47855 -0.46900 -0.46573 -0.45499 -0.44723 -0.44539 -0.44449 -0.43621 -0.43175 -0.42344 -0.42073 -0.40371 -0.39974 -0.39032 -0.38421 -0.37881 -0.37104 -0.33432 -0.33272 -0.33135 -0.29292 -0.28179 -0.27428 -0.25149 -0.23334 -0.06943 -0.04506 -0.03160 -0.00801 -0.00400 0.00595 0.01188 0.02528 0.02691 0.03008 0.03874 0.04387 0.04679 0.04970 0.05264 0.05606 0.06065 0.06894 0.07531 0.07696 0.07750 0.08586 0.09040 0.09296 0.09491 0.10848 0.10938 0.11007 0.11239 0.11469 0.11625 0.12210 0.12446 0.12854 0.13601 0.13868 0.14591 0.14946 0.15442 0.15733 0.16006 0.16215 0.16389 0.17040 0.17313 0.17483 0.17801 0.18180 0.18975 0.19225 0.19512 0.20019 0.20154 0.20429 0.20689 0.20932 0.21755 0.22086 0.22349 0.22621 0.22748 0.23096 0.23343 0.23576 0.24271 0.24925 0.25087 0.25232 0.25671 0.25728 0.25949 0.26515 0.27053 0.27221 0.27571 0.27881 0.27973 0.28827 0.29060 0.29132 0.29755 0.30298 0.30837 0.30942 0.32013 0.32303 0.32404 0.33268 0.33904 0.34671 0.34865 0.35368 0.35696 0.36548 0.36669 0.37060 0.37283 0.38382 0.38592 0.39349 0.40266 0.40364 0.41326 0.41372 0.42670 0.43256 0.44040 0.44521 0.44871 0.45409 0.46649 0.47033 0.47499 0.47912 0.49201 0.49744 0.51035 0.51930 0.52962 0.54669 0.55889 0.56592 0.57627 0.58436 0.58513 0.59742 0.60268 0.60690 0.61640 0.61895 0.62550 0.63254 0.63743 0.63875 0.65164 0.65415 0.66469 0.66649 0.67104 0.67542 0.68015 0.68764 0.70004 0.70593 0.71493 0.72197 0.72960 0.73379 0.75063 0.75389 0.76013 0.76693 0.77266 0.78864 0.81181 0.82769 0.83549 0.84050 0.84318 0.84511 0.86031 0.86700 0.87279 0.88144 0.88356 0.88832 0.90106 0.90501 0.92156 0.92314 0.93473 0.93897 0.95415 0.95630 0.96610 0.96938 0.98687 1.00088 1.00864 1.01551 1.03595 1.03859 1.03914 1.05421 1.06745 1.07304 1.07622 1.08785 1.09812 1.11077 1.12907 1.13602 1.16911 1.18862 1.20836 1.21633 1.22651 1.25013 1.25520 1.28192 1.28381 1.30756 1.31554 1.33048 1.33754 1.34459 1.36449 1.37430 1.40156 1.40714 1.41971 1.42201 1.43873 1.44610 1.44914 1.46738 1.46832 1.47782 1.48400 1.49318 1.50374 1.51589 1.52380 1.52814 1.54357 1.54784 1.55237 1.56068 1.57441 1.58522 1.59213 1.60609 1.61045 1.62364 1.64480 1.65897 1.66073 1.68019 1.68431 1.70837 1.71308 1.72748 1.74404 1.74820 1.76113 1.76644 1.78120 1.79353 1.79918 1.81774 1.84448 1.84769 1.85790 1.88215 1.91049 1.91694 1.92772 1.93805 1.94630 1.95163 1.96602 1.97032 1.98011 2.00170 2.00644 2.01418 2.02845 2.05573 2.06812 2.07681 2.09100 2.09731 2.10485 2.12060 2.13449 2.14274 2.16335 2.18035 2.21477 2.25430 2.26014 2.27146 2.30895 2.31647 2.33460 2.34774 2.39125 2.39872 2.40316 2.42539 2.44036 2.45127 2.47297 2.49325 2.52599 2.53348 2.55792 2.56167 2.56987 2.59842 2.62802 2.63641 2.65153 2.67270 2.68478 2.70068 2.70603 2.71507 2.73508 2.73902 2.75418 2.77756 2.78003 2.78722 2.79902 2.81875 2.83520 2.84865 2.85536 2.86897 2.87381 2.88251 2.90673 2.91152 2.92105 2.94544 2.95706 2.97069 2.98283 2.99535 3.01143 3.04329 3.07617 3.09130 3.12227 3.16732 3.18313 3.20747 3.26954 3.32116 3.34541 3.35360 3.37431 3.39444 3.43695 3.49093 3.50941 3.52731 3.57445 3.61295 3.64031 3.69282 3.71182 3.74345 3.74384 3.75075 3.75500 3.76269 3.76616 3.77605 3.78382 3.80905 3.84632 3.87143 3.90525 3.90974 3.91964 3.92890 3.95450 4.01438 4.02133 4.03861 4.10094 4.14043 4.15391 4.16121 4.18501 4.20334 4.36792 4.57255 4.69366 4.81278 4.84333 4.90264 4.92752 4.99690 5.07390 5.09489 5.26363 5.50526 5.81268 6.31759 6.34657 6.36400 6.38503 6.39159 6.40428 6.46314 6.71768 6.73399 9.79326 23.49755 23.62150 23.67954 23.90462 23.93171 23.94292 23.95212 23.98455 24.00944 24.06294 24.08275 24.17748 25.83751 26.23759 26.68053 35.53142 35.58596 35.64917 50.05139 66.75029 66.76380 66.81318 215.78928 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 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.178991 0.089157 -0.689099 0.799266 0.179997 -1.235621 0.661440 0.173218 -0.403318 -0.128257 -0.140494 -0.091338 0.173389 0.185482 0.450909 -1.287629 1.915421 0.263434 -1.222184 0.054214 -0.068909 -0.391603 0.188814 -0.205933 0.312261 -0.290270 0.175746 0.176474 0.176441 -0.00000 8.8271 7.4874 1.9297 11.7347 -84.9393 -122.6597 -122.8378 1.4412 15.6879 -8.0155 25.2063 -12.5141 -12.6922 1.4412 15.6879 -8.0155 256.0992 3.5190 16.9686 -9.2697 70.7863 26.2117 -8.0174 7.7223 -0.1069 19.2294 -6463.2488 -1475.7277 -581.0302 72.7911 321.5595 54.9934 -50.5486 -37.4968 -10.3981 -1422.3547 -1360.0355 -328.3785 15.1027 34.3113 21.7055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS MLEIFERM 2023-02-08T00:00:00.000 0 Electronic spectrum CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1462.2478968 RMSD=7.463e-10 PG=C01 [X(C12H9Cl1F3N3O1)] 0 4.3322446757 1.1070474553 -1.7081144297 0 3.2879305583 0.9043263555 -1.504844155 0 2.916428808 0.2117388626 -0.35045692 0 3.9732140895 -0.2088988753 0.6293276357 0 1.5790551667 -0.0570091993 -0.0731216722 0 0.6083990918 0.3781585054 -0.9702836646 0 0.9599010781 1.0692053518 -2.1265819208 0 0.1873907715 1.3986432553 -2.8105947777 0 2.303232554 1.3261964285 -2.3924409974 0 5.130601764 -0.5664318768 0.0196918361 0 3.5932612635 -1.2597247223 1.3930772122 0 4.2978083138 0.7927151656 1.4944101809 0 2.580411333 1.8616550919 -3.2925819719 0 1.2933444173 -0.5976959576 0.8183608586 0 -0.7759969208 0.083431775 -0.7192533955 0 -1.3817661103 0.5033947284 0.4889648672 0 -2.7606112841 0.1376201512 0.5966817528 0 -3.5830840137 0.5916186233 2.0715461094 0 -3.4463883942 -0.5272674665 -0.4108692849 0 -2.6683045381 -0.8345186506 -1.5858916246 0 -1.4118318176 -0.5444116846 -1.7213974958 0 -0.7300931776 1.1293367873 1.3309292484 0 -3.1162348564 -1.3447404124 -2.4280488549 0 -4.7446879165 -0.8761931095 -0.3374588708 0 -5.2471904315 -0.6399260335 0.5055106385 0 -5.4863144286 -1.5754934116 -1.3804605552 0 -6.5047228259 -1.7215685007 -1.0239182268 0 -5.0503463943 -2.5557279911 -1.5929224966 0 -5.5241494314 -0.9926244282 -2.3050203138 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H9ClF3N3O)] 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3322,1.107,-1.7081;3.2879,.9043,-1.5048;2.9164,.2117,-.3505;3.9732,-.2089,.6293;1.5791,-.057,-.0731;.6084,.3782,-.9703;.9599,1.0692,-2.1266;.1874,1.3986,-2.8106;2.3032,1.3262,-2.3924;5.1306,-.5664,.0197;3.5933,-1.2597,1.3931;4.2978,.7927,1.4944;2.5804,1.8617,-3.2926;1.2933,-.5977,.8184;-.776,.0834,-.7193;-1.3818,.5034,.489;-2.7606,.1376,.5967;-3.5831,.5916,2.0715;-3.4464,-.5273,-.4109;-2.6683,-.8345,-1.5859;-1.4118,-.5444,-1.7214;-.7301,1.1293,1.3309;-3.1162,-1.3447,-2.428;-4.7447,-.8762,-.3375;-5.2472,-.6399,.5055;-5.4863,-1.5755,-1.3805;-6.5047,-1.7216,-1.0239;-5.0503,-2.5557,-1.5929;-5.5241,-.9926,-2.305; oldchk=/home/mleiferm/archivo/herbicides/group12/norflurazon/gaussian/octanol/C #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 CONF3 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 14 12 12 35 12 12 14 16 1 14 1 12 1 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 34.9688527 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 2 0 0 3 0 0 2 0 1 2 1 0 1 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 14.2400000 3.6000000 3.6000000 4.5500000 5.6000000 1.0000000 4.5500000 1.0000000 3.6000000 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 989 A 869 A 869 1276 989 77 77 1657.7774961608 29 29 29 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 -0.0283946403 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.083054 0.000000 2.156234 1.396532 0.000000 2.706336 2.502713 1.501236 0.000000 3.407093 2.427808 1.392016 2.499700 0.000000 3.865579 2.782534 2.395596 3.771654 1.391562 0.000000 3.398419 2.415257 2.778105 4.278860 2.422480 1.392166 0.000000 4.298873 3.400394 3.861175 5.361876 3.398443 2.146015 1.083132 0.000000 2.152491 1.391198 2.405769 3.778418 2.795878 2.407025 1.393293 2.157982 0.000000 2.534408 2.807628 2.375946 1.356109 3.589096 4.724682 4.967549 6.025560 4.170665 0.000000 3.970529 3.629641 2.379752 1.353482 2.766458 4.144579 4.974586 6.028079 4.762490 2.174916 0.000000 3.218098 3.166676 2.376821 1.362703 3.251278 4.456267 4.932510 5.982955 4.401198 2.171548 2.172364 0.000000 2.479696 2.147805 3.389872 4.648491 3.879293 3.388608 2.147926 2.484600 1.083420 4.834277 5.720514 5.196862 0.000000 4.303968 3.410532 2.157712 2.714516 1.081071 2.149579 3.400358 4.286936 3.876917 3.919617 2.461341 3.378918 4.960323 0.000000 5.302808 4.219778 3.713015 4.945618 2.446115 1.437509 2.442471 2.651718 3.718289 5.988011 5.035517 5.580940 4.587982 2.666527 0.000000 6.151542 5.093338 4.389097 5.403969 3.065364 2.471001 3.555929 3.761757 4.749602 6.616319 5.355082 5.775136 5.643033 2.911549 1.415315 0.000000 7.520670 6.448962 5.755984 6.742814 4.395364 3.723368 4.703852 4.678721 5.999174 7.943541 6.554275 7.145373 6.828264 4.126062 2.381872 1.430597 0.000000 8.786577 7.752367 6.946515 7.734240 5.627433 5.183322 6.204118 6.221179 7.423982 9.026600 7.442293 7.904555 8.268950 5.173441 3.990809 2.712591 1.748657 0.000000 8.053630 6.971176 6.405874 7.498925 5.058686 4.192141 4.990770 4.761530 6.357680 8.587880 7.303929 8.083627 7.094613 4.897043 2.756637 2.476819 1.388353 2.726349 0.000000 7.265831 6.205392 5.814654 7.029108 4.575266 3.547724 4.132842 3.826474 5.480456 7.966976 6.947105 7.788638 6.142570 4.640170 2.274758 2.783922 2.391067 4.030824 1.442392 0.000000 5.976781 4.922754 4.602725 5.885337 3.449606 2.344492 2.897076 2.742139 4.213215 6.770178 5.938231 6.687998 4.918921 3.710955 1.342671 2.446325 2.767285 4.515675 2.420165 1.296629 0.000000 5.904536 4.923084 4.119001 4.940063 2.951430 2.766118 3.848906 4.250473 4.806590 6.240410 4.939926 5.041809 5.733462 2.709182 2.302015 1.235065 2.376052 2.996199 3.627183 4.015126 3.547238 0.000000 7.874606 6.850105 6.567499 7.803715 5.408298 4.355038 4.746883 4.311199 6.042003 8.637564 7.721760 8.655775 6.593949 5.526449 3.230537 3.864318 3.387160 4.920751 2.201426 1.081756 2.011187 5.093589 0.000000 9.391626 8.309994 7.737989 8.796691 6.382058 5.534384 6.287120 5.967971 7.664637 9.886600 8.524274 9.375913 8.359763 6.153967 4.100872 3.727664 2.415988 3.050754 1.346373 2.423157 3.623989 4.787759 2.691089 0.000000 9.985871 8.903625 8.252436 9.231304 6.875481 6.123920 6.955360 6.684833 8.323019 10.389417 8.906487 9.702442 9.052887 6.548149 4.692000 4.031000 2.606907 2.595847 2.023693 3.326031 4.436014 4.920953 3.693712 1.009420 0.000000 10.183687 9.118791 8.652237 9.766755 7.344003 6.413309 7.007483 6.563665 8.373825 10.756279 9.498996 10.469114 8.974534 7.194072 5.037491 4.966271 3.778003 4.498334 2.490017 2.921032 4.216726 6.106503 2.601531 1.458384 2.118810 0.000000 11.220921 10.150009 9.641023 10.714875 8.307962 7.416754 8.045178 7.596862 9.420287 11.739005 10.393481 11.373578 10.026265 8.091164 6.014079 5.786533 4.483447 4.844451 3.339999 3.977534 5.273492 6.857063 3.687199 2.069688 2.256212 1.088860 0.000000 10.072845 9.028100 8.524793 9.584918 7.245851 6.404434 7.039035 6.674853 8.353663 10.498073 9.236221 10.398639 8.979453 7.063327 5.098875 5.210659 4.158290 5.048463 2.843340 2.938832 4.159410 6.386955 2.429962 2.119069 2.848239 1.093649 1.770536 0.000000 10.095218 9.049390 8.747238 9.971185 7.504150 6.424073 6.806313 6.212524 8.164097 10.913737 9.842482 10.681478 8.649052 7.509308 5.120303 5.215723 4.163469 5.043005 2.849817 2.949236 4.177639 6.380112 2.436632 2.119532 2.846083 1.093608 1.770341 1.781815 0.000000 C12H9ClF3N3O 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 0 294.5961096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;19;20;26;18;10;11;12;15;21;24;22;1;8;13;14;23;25;27;28;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0N0C0C0Cl0C0C0N0O0H0N0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4848,1.5909,-.8718;-3.4307,1.3872,-.7291;-3.0218,.2789,.0158;-4.0553,-.6535,.5782;-1.6714,.0017,.2088;-.7257,.8519,-.3561;-1.1145,1.9619,-1.1011;-.3609,2.6098,-1.5317;-2.4701,2.2286,-1.2812;-5.1784,-.0035,.9721;-3.6088,-1.3471,1.6512;-4.4586,-1.5819,-.3342;-2.7761,3.0929,-1.8583;-1.3565,-.8537,.79;.6737,.6021,-.1424;1.2365,-.6413,-.5171;2.6368,-.7431,-.2425;3.4108,-2.258,-.6474;3.3777,.2985,.2993;2.6347,1.5034,.5763;1.3621,1.6365,.3664;.5339,-1.5155,-1.0344;3.1258,2.3726,.9927;4.6968,.2309,.5603;5.1732,-.6338,.3498;5.4962,1.3095,1.13;6.519,.9493,1.229;5.1332,1.5965,2.1209;5.5013,2.1902,.4817; 0.6541682 0.1440609 0.1299034 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= 869 RedAO= T EigKep= 1.08D-06 NBF= 869 NBsUse= 867 1.00D-06 EigRej= 7.14D-07 NBFU= 867 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= 952 952 952 952 952 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1462.25083566926 -1462.28555739222 -0.034721722956 -1462.32026639792 -0.034709005706 -1462.32085581231 -0.000589414385 -1462.32093464598 -0.000078833668 -1462.32094051835 -0.000005872376 -1462.32094161474 -0.000001096384 -1462.32094164195 -0.000000027217 -1462.32094166223 -0.000000020277 -1462.32094166286 -0.000000000634 -1462.32094166302 -0.000000000159 -1462.32094166286 0.000000000159 -1462.32094166285 0.000000000012 -1462.32094166 13 1.457112999010e+03 -6.760146975136e+03 2.182961719549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322647879 LenY= 11321668769 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. PT7497.500S Wed Feb 8 16:19:01 2023 -101.56654 -24.71961 -24.71860 -24.71483 -19.09831 -14.41152 -14.37802 -14.35598 -10.43266 -10.29194 -10.25739 -10.24007 -10.23412 -10.22727 -10.21060 -10.20484 -10.19845 -10.19488 -10.19352 -10.18986 -9.48099 -7.24483 -7.23629 -7.23587 -1.31870 -1.23429 -1.22931 -1.07736 -1.02484 -0.97048 -0.89940 -0.88033 -0.86056 -0.79727 -0.79017 -0.76724 -0.72072 -0.71194 -0.67923 -0.65567 -0.63861 -0.62777 -0.60009 -0.59691 -0.58873 -0.56919 -0.53753 -0.52640 -0.51189 -0.49936 -0.48207 -0.48028 -0.47647 -0.46739 -0.46358 -0.45351 -0.44562 -0.44377 -0.44238 -0.43420 -0.42947 -0.42212 -0.41843 -0.40264 -0.39860 -0.38916 -0.38227 -0.37758 -0.36902 -0.33329 -0.33124 -0.32987 -0.29176 -0.28069 -0.27307 -0.25030 -0.23258 -0.06890 -0.04410 -0.03117 -0.00728 -0.00420 0.00453 0.01070 0.02332 0.02534 0.02812 0.03760 0.04304 0.04544 0.04820 0.05162 0.05469 0.05940 0.06803 0.07390 0.07541 0.07589 0.08460 0.08942 0.09281 0.09409 0.10639 0.10782 0.10932 0.11221 0.11381 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0.62955 0.63337 0.64166 0.64464 0.65028 0.65203 0.65707 0.66335 0.66633 0.67398 0.68136 0.68532 0.68791 0.69389 0.69990 0.70231 0.70934 0.71898 0.72289 0.72719 0.73308 0.73721 0.73797 0.74434 0.75300 0.75410 0.75701 0.76516 0.77602 0.78121 0.78545 0.78816 0.79013 0.80039 0.80939 0.81500 0.81881 0.82921 0.83615 0.84851 0.85904 0.86300 0.86493 0.87763 0.87898 0.88478 0.89923 0.90030 0.90586 0.91164 0.92357 0.93009 0.94376 0.94687 0.96258 0.97677 0.98034 0.98681 1.00168 1.01150 1.01984 1.02128 1.03786 1.04111 1.05202 1.05569 1.06269 1.07139 1.07417 1.08085 1.09486 1.09858 1.10135 1.10260 1.11027 1.11642 1.12499 1.12929 1.14288 1.14482 1.15209 1.15694 1.16584 1.17266 1.17750 1.18233 1.18946 1.19178 1.19401 1.19967 1.20270 1.20808 1.21572 1.22352 1.22807 1.23197 1.23854 1.24879 1.25337 1.26171 1.26482 1.27167 1.27405 1.28088 1.28565 1.29207 1.29523 1.29868 1.30195 1.31212 1.31491 1.32017 1.32450 1.32691 1.33396 1.33757 1.34211 1.35075 1.35440 1.35502 1.36501 1.37341 1.37754 1.38037 1.38805 1.38962 1.39814 1.41114 1.41201 1.42200 1.42568 1.42803 1.43220 1.43501 1.44147 1.44492 1.45378 1.45984 1.46572 1.47115 1.47649 1.48529 1.48637 1.49476 1.49767 1.50091 1.51394 1.52469 1.53414 1.53861 1.54373 1.55163 1.55984 1.56277 1.57495 1.59818 1.60453 1.61317 1.62058 1.62703 1.63712 1.63880 1.65860 1.66155 1.67792 1.68158 1.68770 1.71288 1.71886 1.72425 1.73291 1.73712 1.74227 1.75513 1.77206 1.78031 1.79113 1.79557 1.80035 1.82408 1.83486 1.84439 1.85609 1.86108 1.88076 1.89293 1.89854 1.90596 1.91541 1.92229 1.94029 1.94243 1.95056 1.96867 1.97197 2.00062 2.00392 2.01178 2.01572 2.02752 2.03873 2.04830 2.06225 2.06991 2.07683 2.09273 2.10512 2.11720 2.12024 2.13228 2.13801 2.15137 2.16917 2.17735 2.19175 2.19743 2.21598 2.22483 2.23159 2.24040 2.24613 2.26152 2.28127 2.28807 2.29977 2.32183 2.33185 2.34421 2.36086 2.37438 2.38437 2.38796 2.39317 2.41701 2.42691 2.44933 2.45375 2.47322 2.47861 2.48547 2.49926 2.50666 2.54019 2.55297 2.56258 2.59190 2.59841 2.61320 2.63234 2.63949 2.65193 2.67131 2.67670 2.70066 2.71053 2.71723 2.72708 2.74318 2.75147 2.76447 2.78729 2.78817 2.79565 2.79967 2.81290 2.82177 2.83274 2.84349 2.86103 2.86390 2.87964 2.88261 2.89667 2.90362 2.91363 2.91672 2.92407 2.92989 2.93678 2.93967 2.95552 2.96933 2.97340 2.98590 3.00231 3.00589 3.01219 3.04076 3.04525 3.05753 3.06860 3.07756 3.09350 3.11600 3.11932 3.13673 3.14084 3.16150 3.17002 3.17334 3.18373 3.19617 3.20142 3.21028 3.22255 3.23141 3.24297 3.25946 3.26374 3.28292 3.29603 3.29805 3.31419 3.32582 3.33061 3.34732 3.35291 3.36431 3.37020 3.37794 3.38668 3.40613 3.41706 3.42021 3.44400 3.45297 3.46071 3.47452 3.47777 3.49436 3.51077 3.52685 3.53062 3.53490 3.55355 3.55967 3.56829 3.56935 3.58021 3.60693 3.61439 3.62515 3.63553 3.65103 3.65877 3.67698 3.68857 3.70764 3.71671 3.72327 3.73574 3.73785 3.76090 3.77448 3.79096 3.80709 3.81319 3.84066 3.84848 3.86481 3.88800 3.90838 3.93131 3.95871 3.98233 3.99790 4.02043 4.03226 4.04063 4.04826 4.05903 4.08805 4.10000 4.10968 4.11659 4.15384 4.16188 4.17060 4.18503 4.20545 4.21886 4.24623 4.25120 4.27016 4.27407 4.28493 4.28831 4.29570 4.30750 4.32548 4.33312 4.34193 4.34557 4.35357 4.37019 4.38298 4.39491 4.41969 4.42940 4.43716 4.44558 4.44658 4.46892 4.47519 4.49443 4.51018 4.52564 4.54122 4.56395 4.57721 4.58527 4.59761 4.62880 4.64819 4.65970 4.66484 4.69183 4.69815 4.70285 4.70885 4.71707 4.72088 4.73331 4.75486 4.75941 4.76571 4.77250 4.78727 4.80697 4.81773 4.83340 4.85300 4.88377 4.90428 4.90827 4.92461 4.93146 4.95728 4.97480 4.99857 5.01845 5.07248 5.10438 5.12123 5.13408 5.15395 5.15975 5.16286 5.18464 5.18817 5.20252 5.22653 5.27036 5.28770 5.34422 5.38272 5.40972 5.42902 5.44049 5.46247 5.52099 5.56486 5.60501 5.64847 5.68971 5.71570 5.73419 5.74608 5.79606 5.83627 5.88380 5.92326 5.93479 5.95840 5.99078 6.06300 6.09012 6.12229 6.27431 6.28975 6.30007 6.40247 6.46624 6.47678 6.48552 6.51810 6.52682 6.53073 6.58620 6.59194 6.59789 6.60112 6.60993 6.62200 6.63845 6.66769 6.67416 6.72196 6.73293 6.73564 6.75743 6.77911 6.82863 6.83392 6.84323 6.84685 6.89671 6.91953 7.02562 7.04386 7.08707 7.09256 7.14823 7.15829 7.18076 7.18815 7.19135 7.24220 7.25099 7.27405 7.27830 7.29488 7.31481 7.33273 7.34248 7.36601 7.37317 7.37761 7.40838 7.41547 7.42828 7.46261 7.46694 7.47509 7.48130 7.49515 7.52460 7.55139 7.57296 7.59158 7.61726 7.64127 7.65800 7.67859 7.70138 7.71408 7.72288 7.84369 7.86278 7.91816 7.92349 7.93882 7.94344 7.95285 7.97016 7.97161 8.00261 8.02885 8.03847 8.08586 8.10245 8.12708 8.15795 8.21055 8.29479 8.32834 8.38981 8.42448 8.44177 8.48006 8.55460 8.67703 8.97186 9.09134 9.12360 9.39056 10.06896 10.17562 10.35920 10.39188 10.50408 10.55420 10.60116 10.78056 10.84200 10.84924 10.95131 11.09098 11.18720 11.32072 11.51716 11.93252 14.44197 14.49211 14.67709 14.84607 15.10240 19.28693 19.29604 19.31517 19.34719 19.35106 19.35651 19.36776 19.37316 19.39703 19.44894 19.45566 19.45966 19.61725 19.84327 19.85784 24.05550 24.35861 24.41503 24.57340 24.96887 25.00582 25.08687 25.19333 25.39435 25.41637 25.53055 25.80407 26.10043 27.19229 28.48926 36.09446 36.13156 36.29190 50.45306 66.95944 67.03102 67.05002 216.07726 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 H C C C C C C H C F F F H H N C C Cl C C N O H N H C H H H 0.159520 -0.457358 0.460904 1.535583 -0.635878 0.595514 -0.137752 0.164524 -0.117487 -0.510528 -0.527973 -0.466222 0.158766 0.156611 -0.302434 0.305444 1.369781 -0.422496 -0.004518 0.282611 -0.740408 -0.899254 0.190529 -0.827455 0.261840 -0.079845 0.154844 0.167061 0.166074 -0.00000 8.6877 7.3424 1.9453 11.5400 -84.6313 -122.2895 -122.1699 1.6781 15.3831 -7.8552 25.0656 -12.5926 -12.4730 1.6781 15.3831 -7.8552 249.6583 2.1118 17.2739 -10.3423 69.5945 26.4206 -8.3151 6.9152 0.1300 18.2065 -6437.0320 -1474.0725 -578.1526 76.8355 312.6754 57.2558 -49.4348 -39.4727 -10.4514 -1421.7643 -1352.5079 -327.8785 15.1913 32.6229 22.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS MLEIFERM 2023-02-08T00:00:00.000 0 Single Point CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1462.3209417 RMSD=2.549e-09 Dipole=-3.313383,-1.2074029,-2.8595256 Quadrupole=16.8388785,-8.3147761,-8.5241023,13.4739597,1.093868,-5.6141656 PG=C01 [X(C12H9Cl1F3N3O1)] 0 4.3322446757 1.1070474553 -1.7081144297 0 3.2879305583 0.9043263555 -1.504844155 0 2.916428808 0.2117388626 -0.35045692 0 3.9732140895 -0.2088988753 0.6293276357 0 1.5790551667 -0.0570091993 -0.0731216722 0 0.6083990918 0.3781585054 -0.9702836646 0 0.9599010781 1.0692053518 -2.1265819208 0 0.1873907715 1.3986432553 -2.8105947777 0 2.303232554 1.3261964285 -2.3924409974 0 5.130601764 -0.5664318768 0.0196918361 0 3.5932612635 -1.2597247223 1.3930772122 0 4.2978083138 0.7927151656 1.4944101809 0 2.580411333 1.8616550919 -3.2925819719 0 1.2933444173 -0.5976959576 0.8183608586 0 -0.7759969208 0.083431775 -0.7192533955 0 -1.3817661103 0.5033947284 0.4889648672 0 -2.7606112841 0.1376201512 0.5966817528 0 -3.5830840137 0.5916186233 2.0715461094 0 -3.4463883942 -0.5272674665 -0.4108692849 0 -2.6683045381 -0.8345186506 -1.5858916246 0 -1.4118318176 -0.5444116846 -1.7213974958 0 -0.7300931776 1.1293367873 1.3309292484 0 -3.1162348564 -1.3447404124 -2.4280488549 0 -4.7446879165 -0.8761931095 -0.3374588708 0 -5.2471904315 -0.6399260335 0.5055106385 0 -5.4863144286 -1.5754934116 -1.3804605552 0 -6.5047228259 -1.7215685007 -1.0239182268 0 -5.0503463943 -2.5557279911 -1.5929224966 0 -5.5241494314 -0.9926244282 -2.3050203138