Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Teflubenzuron CONF1 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 95 95 580 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C14H6Cl2F4N2O2)] C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 375.0616127999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3546,-2.6476,-.5823;4.7692,2.5901,.4315;1.5098,-2.1114,-.4407;5.7148,-.1051,-.0992;-4.0464,1.5452,-1.67;-4.2543,-1.7709,1.6106;-2.0525,-1.2613,-.3;-.2362,2.2889,.7767;.2131,.1752,.0348;-1.9688,.9204,.3511;1.605,.1907,.0204;-4.1002,-.1098,-.0226;2.2454,-1.021,-.2316;2.4032,1.3136,.2206;3.6198,-1.1352,-.2757;3.7838,1.2044,.1798;-2.6143,-.2212,-.0132;-.5971,1.1894,.4081;4.3938,-.0081,-.0636;-4.7732,.7614,-.8677;-4.8776,-.9317,.7818;-6.1489,.8292,-.9218;-6.2549,-.8914,.7732;-6.8815,-.0041,-.0896;1.9635,2.2789,.4058;-.2499,-.6954,-.214;-2.5376,1.7107,.6312;-6.6356,1.5156,-1.601;-6.8237,-1.5384,1.4268;-7.9614,.0379,-.114; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461304/Gau-1438454.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461304/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Teflubenzuron CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7091 1.7189 1.3318 1.325 1.3365 1.334 1.2164 1.2145 1.392 1.3507 1.017 1.3611 1.3989 1.0132 1.3935 1.3922 1.4901 1.3878 1.3882 1.3799 1.3855 1.0768 1.3836 1.379 1.3784 1.3779 1.3869 1.0813 1.3873 1.0814 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 126.4647 117.5305 115.93 129.5838 117.5078 112.908 116.8532 125.5076 117.6349 122.2977 120.6968 116.9376 119.1104 118.5131 122.3763 120.2348 120.907 118.8579 120.4755 120.5181 119.0061 120.2202 118.7618 121.018 124.137 121.5311 114.3287 125.8294 118.5414 115.6289 119.6015 120.6717 119.7266 118.0323 119.3634 122.5961 118.0867 119.2984 122.6013 118.3003 120.3319 121.3675 118.3025 120.2974 121.4 121.2556 119.399 119.3454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 30 171.7582 -9.0172 -4.9533 174.2714 0.9978 -179.1756 177.7552 -2.4182 3.9133 -176.7255 -175.8613 3.4999 -179.4135 0.7466 0.3695 -179.4705 -0.0539 179.8225 -179.3415 0.5349 -179.8528 -0.0616 -0.6336 179.1576 -117.9546 62.6657 58.9553 -120.4243 -1.7531 177.1952 -178.7727 0.1756 3.4473 -177.9088 -179.4824 -0.8385 -0.3856 179.8224 179.7373 -0.0547 -179.8245 0.2688 0.38 -179.5267 -0.0009 179.8755 179.791 -0.3326 0.1952 -179.6799 -179.8968 0.2281 179.3266 -0.4865 0.3917 -179.4214 179.5244 -0.4248 0.8963 -179.0529 -0.3367 179.7005 179.4743 -0.4884 -0.2841 179.6787 179.6646 -0.3726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 580 A 946 604 2259.3832099148 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.40D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.70D-07 NBFU= 578 Berny optimization. local minimum Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00477 0.00629 0.01814 0.01874 0.02010 0.02071 0.02191 0.02212 0.02240 0.02259 0.02266 0.02288 0.02291 0.02299 0.02317 0.02319 0.02324 0.02330 0.02334 0.02344 0.02345 0.02364 0.02450 0.02572 0.05253 0.05391 0.15862 0.15902 0.16000 0.16006 0.16045 0.16200 0.20971 0.22348 0.23134 0.23257 0.23430 0.23866 0.24506 0.24941 0.24980 0.24998 0.25000 0.25000 0.25008 0.25024 0.25188 0.25452 0.25492 0.28952 0.31236 0.34318 0.35205 0.35778 0.35838 0.35862 0.35968 0.39144 0.40971 0.43082 0.43800 0.44350 0.44861 0.45115 0.45517 0.45946 0.47234 0.47720 0.48327 0.48467 0.48652 0.49226 0.49422 0.51811 0.53516 0.55651 0.57490 0.58334 0.60236 0.63503 0.71735 0.95929 0.97547 -7.87566621e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.28077 3.30398 2.54775 2.53643 2.56405 2.55608 2.32091 2.31530 2.64484 2.56653 1.92927 2.59523 2.66608 1.91618 2.64466 2.64034 2.82151 2.64020 2.64315 2.62040 2.62668 2.03604 2.63203 2.62234 2.61137 2.61137 2.63242 2.04481 2.63380 2.04493 2.04609 2.21992 2.05100 2.01201 2.26113 2.06181 1.95962 2.03403 2.18939 2.05970 2.15448 2.10639 2.02110 2.06762 2.07936 2.13620 2.09466 2.09871 2.08981 2.10650 2.10653 2.07015 2.09154 2.07978 2.11187 2.14997 2.11868 2.01451 2.20014 2.07092 2.01212 2.08334 2.10606 2.09379 2.06381 2.06584 2.15331 2.06796 2.06615 2.14876 2.06517 2.08726 2.13075 2.06862 2.08593 2.12863 2.10931 2.08691 2.08696 3.03481 -0.11939 -0.08157 3.04741 -0.00798 3.13487 3.10889 -0.03145 0.07608 -3.07433 -3.10643 0.02634 3.11890 -0.02385 0.01630 -3.12645 -0.00650 3.13186 -3.13646 0.00190 -3.13272 0.00725 -0.00390 3.13607 -2.29664 0.85360 0.78971 -2.34324 -0.03471 3.08411 -3.12353 -0.00471 0.07068 -3.09848 -3.12211 -0.00809 -0.00362 3.13923 3.14123 0.00089 -3.14034 0.00320 0.00287 -3.13678 -0.00122 3.14116 3.13912 -0.00168 0.00240 -3.13999 -3.14113 -0.00034 3.12979 -0.00798 0.01100 -3.12677 3.12794 -0.01178 0.01389 -3.12584 -0.00483 3.13668 3.13284 -0.00884 -0.00707 3.13461 3.13261 -0.00890 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00044 -0.00042 -0.00031 -0.00018 0.00015 0.00027 0.00022 0.00021 -0.00017 -0.00018 -0.00036 -0.00048 0.00001 -0.00010 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00000 -0.00002 0.00010 0.00011 0.00005 0.00006 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00000 -0.00008 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00006 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00000 -0.00005 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00028 0.00031 0.00015 0.00018 -0.00005 -0.00014 0.00007 -0.00001 0.00007 0.00004 -0.00001 -0.00003 -0.00017 -0.00009 -0.00009 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00004 -0.00019 -0.00017 -0.00015 -0.00013 0.00006 0.00007 0.00002 0.00003 -0.00004 -0.00009 0.00000 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00005 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00000 0.00030 0.00035 -0.00029 -0.00024 -0.00036 -0.00032 0.00022 0.00026 0.00029 0.00026 -0.00018 -0.00021 -0.00053 -0.00057 -0.00008 -0.00012 0.00004 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00010 -0.00007 -0.00010 -0.00007 0.00002 0.00005 0.00002 0.00005 -0.00007 -0.00010 -0.00008 -0.00010 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00006 0.00002 0.00009 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 3.28077 3.30396 2.54774 2.53641 2.56403 2.55603 2.32093 2.31531 2.64484 2.56654 1.92928 2.59526 2.66609 1.91618 2.64465 2.64031 2.82150 2.64019 2.64316 2.62041 2.62668 2.03605 2.63204 2.62236 2.61138 2.61137 2.63242 2.04482 2.63380 2.04493 2.04609 2.21992 2.05102 2.01201 2.26112 2.06180 1.95964 2.03403 2.18937 2.05972 2.15445 2.10639 2.02113 2.06764 2.07936 2.13619 2.09467 2.09871 2.08981 2.10650 2.10653 2.07015 2.09156 2.07978 2.11184 2.14995 2.11870 2.01450 2.20015 2.07092 2.01211 2.08333 2.10605 2.09380 2.06381 2.06586 2.15330 2.06797 2.06617 2.14872 2.06517 2.08725 2.13076 2.06864 2.08590 2.12864 2.10931 2.08691 2.08697 3.03511 -0.11904 -0.08187 3.04717 -0.00834 3.13455 3.10911 -0.03119 0.07636 -3.07408 -3.10662 0.02613 3.11837 -0.02442 0.01622 -3.12657 -0.00647 3.13189 -3.13647 0.00188 -3.13275 0.00722 -0.00388 3.13609 -2.29674 0.85353 0.78961 -2.34331 -0.03468 3.08416 -3.12350 -0.00466 0.07061 -3.09857 -3.12219 -0.00819 -0.00363 3.13922 3.14122 0.00089 -3.14034 0.00319 0.00287 -3.13679 -0.00121 3.14117 3.13912 -0.00168 0.00239 -3.14000 -3.14112 -0.00034 3.12983 -0.00798 0.01101 -3.12679 3.12800 -0.01176 0.01398 -3.12579 -0.00486 3.13665 3.13284 -0.00883 -0.00709 3.13458 3.13263 -0.00889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001707 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.732737e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7361 1.7484 1.3482 1.3422 1.3568 1.3526 1.2282 1.2252 1.3996 1.3581 1.0209 1.3733 1.4108 1.014 1.3995 1.3972 1.4931 1.3971 1.3987 1.3867 1.39 1.0774 1.3928 1.3877 1.3819 1.3819 1.393 1.0821 1.3937 1.0821 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 127.1923 117.5139 115.2796 129.5535 118.1332 112.2781 116.5415 125.4426 118.0121 123.4425 120.6872 115.8005 118.466 119.1385 122.3952 120.015 120.2475 119.7374 120.6937 120.6953 118.611 119.8365 119.1625 121.001 123.1839 121.3914 115.4227 126.059 118.655 115.286 119.3664 120.6683 119.9654 118.2478 118.3641 123.3757 118.4856 118.3816 123.1146 118.3253 119.5914 122.083 118.5234 119.5148 121.9617 120.8547 119.571 119.5742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 173.8819 -6.8406 -4.6737 174.6037 -0.4572 179.6147 178.1262 -1.8019 4.3589 -176.1463 -177.9855 1.5093 178.6998 -1.3665 0.9339 -179.1323 -0.3726 179.4422 -179.7059 0.1089 -179.4914 0.4155 -0.2236 179.6834 -131.5877 48.9077 45.2468 -134.2579 -1.9885 176.7063 -178.9649 -0.2701 4.0498 -177.5296 -178.8839 -0.4634 -0.2074 179.8644 179.979 0.0507 -179.9282 0.1834 0.1644 -179.724 -0.0699 179.9754 179.8584 -0.0964 0.1375 -179.9084 -179.9735 -0.0193 179.3237 -0.4575 0.6303 -179.1508 179.218 -0.6751 0.7959 -179.0972 -0.277 179.7183 179.4985 -0.5062 -0.405 179.5997 179.4853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0312801442 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3546,-2.6476,-.5823;4.7692,2.5902,.4315;1.5098,-2.1114,-.4407;5.7148,-.1051,-.0992;-4.0464,1.5452,-1.67;-4.2543,-1.7709,1.6107;-2.0525,-1.2613,-.3;-.2362,2.2889,.7767;.2131,.1752,.0348;-1.9688,.9204,.3511;1.6049,.1907,.0204;-4.1003,-.1098,-.0226;2.2454,-1.021,-.2316;2.4032,1.3136,.2206;3.6198,-1.1352,-.2757;3.7838,1.2044,.1798;-2.6143,-.2212,-.0132;-.5971,1.1894,.4081;4.3938,-.0081,-.0637;-4.7732,.7614,-.8677;-4.8776,-.9318,.7818;-6.1489,.8292,-.9218;-6.2549,-.8914,.7732;-6.8815,-.0041,-.0897;1.9635,2.2789,.4058;-.2499,-.6954,-.214;-2.5376,1.7107,.6312;-6.6355,1.5156,-1.601;-6.8237,-1.5383,1.4268;-7.9614,.0379,-.114; 0.000000 5.351021 0.000000 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3.663238 5.987539 2.430117 7.791973 1.379891 2.779062 0.000000 3.967878 1.718882 4.068226 2.349760 8.052938 8.689698 6.353961 4.206344 3.718904 5.762163 2.408425 7.995441 2.736548 1.385514 2.389180 0.000000 7.401124 7.913107 4.556774 8.330409 2.813508 2.779880 1.216409 3.546825 2.855506 1.361126 4.239471 1.490119 4.929912 5.252269 6.306257 6.557905 0.000000 6.342094 5.546123 4.006823 6.463254 4.042546 4.856357 2.936888 1.214528 1.350659 1.398944 2.448821 3.761047 3.657161 3.008770 4.863520 4.386923 2.497271 0.000000 2.690202 2.671538 3.589341 1.325023 8.730977 8.983340 6.571284 5.236404 4.185898 6.443359 2.797230 8.494797 2.381209 2.406297 1.383634 1.378966 7.011586 5.154235 0.000000 9.747741 9.802492 6.921816 10.551783 1.336532 3.581034 3.437382 5.061765 5.101125 3.061970 6.464908 1.387802 7.269232 7.279467 8.624977 8.632286 2.521186 4.387529 9.234347 0.000000 9.488839 10.275548 6.609495 10.661119 3.582948 1.334045 3.043024 5.649381 5.262986 3.475246 6.622955 1.388162 7.195271 7.639874 8.565402 8.941285 2.501878 4.791843 9.355635 2.366108 0.000000 11.069161 11.141659 8.217959 11.928874 2.343761 4.094293 4.640825 6.322612 6.466703 4.370611 7.836942 2.426366 8.623430 8.641705 9.985213 10.000691 3.797656 5.720199 10.610708 1.378450 2.760311 0.000000 10.838916 11.565784 7.953154 12.027193 4.096792 2.340358 4.352979 6.807261 6.596815 4.672416 7.969618 2.426245 8.560418 8.951572 9.933246 10.272320 3.784341 6.039322 10.718016 2.760366 1.377883 2.417564 0.000000 11.553381 11.947393 8.659031 12.596770 3.596657 3.593753 4.994412 7.082980 7.098008 5.018386 8.489431 2.784099 9.184472 9.382945 10.563729 10.737003 4.273409 6.416077 11.275402 2.374106 2.373952 1.386913 1.387267 0.000000 5.564505 2.822941 4.494132 4.473358 6.400488 7.517555 5.399994 2.230815 2.761726 4.160730 2.153547 6.531409 3.372760 1.076789 3.855408 2.125848 5.232882 2.782809 3.370069 7.021992 7.566465 8.347219 8.816372 9.148384 0.000000 5.014767 6.033435 2.270050 5.994967 4.642538 4.529993 1.891311 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10.537228 11.671680 11.891496 5.386618 7.549344 12.412761 3.365938 3.368282 2.145114 2.145805 1.082746 10.289286 7.769585 5.819864 2.502228 2.501089 0.000000 C14H6Cl2F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4076,2.779,.4376;4.9411,-2.5674,-.3011;1.5345,2.1503,.2644;5.8338,.2111,.1147;-3.9956,-1.8764,1.332;-4.2012,2.0544,-1.2833;-1.952,1.2394,.2171;-.1243,-2.3796,-.676;.3112,-.1935,-.0966;-1.8785,-.9808,-.3362;1.7103,-.1812,-.064;-4.0232,.0906,.0215;2.3205,1.0631,.1309;2.5337,-1.3025,-.1949;3.6975,1.2135,.1947;3.9152,-1.1615,-.1348;-2.5335,.183,-.0161;-.4941,-1.2485,-.3848;4.4989,.0826,.0583;-4.7154,-.9132,.7035;-4.8147,1.0692,-.5886;-6.0937,-.9605,.7924;-6.1958,1.0601,-.5423;-6.8314,.0369,.1588;2.102,-2.2787,-.3412;-.1727,.6847,.0954;-2.4362,-1.8016,-.5447;-6.5661,-1.7594,1.3486;-6.7513,1.8391,-1.0478;-7.9127,.0169,.2116; 0.4468767 0.0801808 0.0701397 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= 580 580 580 580 580 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.05D-07 NBFU= 578 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= 580 580 580 580 580 MxSgAt= 30 MxSgA2= 30. 1 -3.61022326e+00 -4.98432970e-01 4.39555605e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.006482871 -0.013106428 -0.002726418 0.007751781 0.012763900 0.002286406 -0.009562461 -0.010202358 -0.001718230 0.014577306 -0.001505134 -0.000427761 0.007433978 0.009231769 -0.009086797 0.006843620 -0.010076788 0.009813873 0.008183044 -0.014225579 -0.004212948 0.005067609 0.016207753 0.005625358 -0.000042399 -0.003804520 -0.001534941 -0.003355631 0.003336891 0.001223480 0.002115951 0.000924248 -0.000122828 0.002142820 -0.000573693 -0.000615611 0.002970478 0.005327984 0.001044180 -0.001168954 0.004902299 0.000800738 -0.001792629 0.002929616 0.000682974 -0.005175640 -0.003224829 -0.000490550 -0.009041893 0.005801324 0.002353169 -0.001563551 -0.005606979 -0.001953813 -0.006744662 0.000699221 0.000062236 -0.006056260 -0.004548628 0.005328251 -0.005520851 0.005173713 -0.005080581 -0.002855401 0.003282614 -0.003236899 -0.003051473 -0.002924332 0.002781671 -0.005214009 0.000267689 -0.000105184 -0.001203843 -0.000424920 0.000064511 -0.001319132 -0.001939121 -0.000306930 -0.000006544 0.001221215 -0.000323523 0.000820388 0.000780662 -0.000851873 0.000679195 -0.000802367 0.000828240 -0.001393709 0.000114778 -0.000100201 0.016207753 0.005347338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2117.27178800491 -2117.27178993863 -0.000001933715 -2117.27178994369 -0.000000005059 -2117.27178995626 -0.000000012577 -2117.27178995680 -0.000000000537 -2117.27178995703 -0.000000000234 -2117.27178995694 0.000000000095 -2117.27178995697 -0.000000000032 -2117.27178995701 -0.000000000038 -2117.27178996 9 2.110886244909e+03 -9.486747956163e+03 3.014200987990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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) PT37791.900S 2024-08-22T19:43:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.321457 0.329615 -0.173349 -0.148062 -0.162923 -0.169782 -0.384511 -0.454285 -0.324112 -0.205158 -0.422101 1.840273 -0.983410 0.097154 1.365103 1.211327 -0.285874 0.542292 -1.845641 -1.133668 -0.747359 0.274586 0.281026 -0.375048 0.213862 0.385946 0.402274 0.180600 0.180437 0.189334 -0.00000 -101.58360 -101.57499 -24.72548 -24.72342 -24.71363 -24.71079 -19.13997 -19.12508 -14.38304 -14.37767 -10.34268 -10.32938 -10.29755 -10.29650 -10.29023 -10.28937 -10.27125 -10.26425 -10.26162 -10.22216 -10.20950 -10.20387 -10.19507 -10.19464 -9.49785 -9.48940 -7.26300 -7.25431 -7.25248 -7.25198 -7.24412 -7.24370 -1.26628 -1.26506 -1.25297 -1.25079 -1.10217 -1.07946 -0.98065 -0.95664 -0.92988 -0.90120 -0.89501 -0.85264 -0.80221 -0.78117 -0.77604 -0.76451 -0.71144 -0.68182 -0.65562 -0.65272 -0.64341 -0.61444 -0.60061 -0.59435 -0.58765 -0.56213 -0.55212 -0.54791 -0.53667 -0.51907 -0.51618 -0.51149 -0.50041 -0.49951 -0.49103 -0.48691 -0.48501 -0.48349 -0.47698 -0.46959 -0.46218 -0.45955 -0.44771 -0.43561 -0.42226 -0.41326 -0.41062 -0.40846 -0.40055 -0.38845 -0.38563 -0.37783 -0.36946 -0.34615 -0.33675 -0.32226 -0.31906 -0.31384 -0.30703 -0.28239 -0.27017 -0.26973 -0.25001 -0.07534 -0.04646 -0.03809 -0.03576 -0.02665 -0.00832 -0.00181 0.00771 0.01030 0.01823 0.02325 0.02916 0.03084 0.03730 0.04215 0.04546 0.04907 0.05192 0.05554 0.05639 0.05988 0.06692 0.07239 0.07287 0.07861 0.08025 0.08726 0.09008 0.09213 0.09793 0.10394 0.10515 0.10741 0.10834 0.11415 0.11670 0.11978 0.12395 0.12790 0.13033 0.13295 0.13874 0.14203 0.14564 0.14977 0.15194 0.15563 0.16052 0.16155 0.16384 0.16709 0.17115 0.17525 0.17622 0.17774 0.18076 0.18193 0.18585 0.19062 0.19453 0.19744 0.19793 0.20289 0.20710 0.20978 0.21558 0.21727 0.21988 0.22407 0.22665 0.23005 0.23309 0.23618 0.24001 0.24266 0.24681 0.24795 0.25136 0.25649 0.25894 0.26165 0.26320 0.26983 0.27435 0.27742 0.28074 0.28792 0.28968 0.29385 0.29690 0.30136 0.30683 0.30831 0.31529 0.31924 0.32286 0.32803 0.33177 0.33966 0.34129 0.34504 0.34976 0.35174 0.35445 0.35749 0.35960 0.36361 0.37116 0.37318 0.37592 0.37878 0.38275 0.38680 0.38941 0.39409 0.39985 0.41419 0.41753 0.42168 0.42626 0.42844 0.43800 0.43998 0.44899 0.45369 0.45952 0.46377 0.46768 0.47256 0.48307 0.49870 0.50582 0.50888 0.51922 0.52025 0.52208 0.52605 0.52968 0.53158 0.54281 0.54961 0.57059 0.58023 0.58086 0.58624 0.59240 0.59497 0.60458 0.61003 0.61377 0.62199 0.62662 0.62805 0.63093 0.64372 0.65309 0.65814 0.66248 0.67585 0.68091 0.69003 0.69608 0.69737 0.70506 0.71139 0.71656 0.71751 0.73050 0.74123 0.75210 0.75596 0.76045 0.78710 0.80461 0.81113 0.81881 0.83110 0.83449 0.83612 0.83721 0.84096 0.84196 0.84668 0.84770 0.84895 0.85257 0.85930 0.86729 0.88266 0.88723 0.89789 0.90344 0.90578 0.92142 0.92445 0.93496 0.93964 0.95129 0.95359 0.96252 0.96529 0.97954 0.99874 1.00342 1.00681 1.01228 1.02205 1.02797 1.03201 1.04323 1.05709 1.06035 1.07273 1.08657 1.09477 1.11856 1.12851 1.14912 1.15603 1.16263 1.16740 1.17521 1.18006 1.18540 1.19009 1.19731 1.21563 1.21963 1.22461 1.23094 1.23925 1.25115 1.26036 1.28346 1.28591 1.28991 1.29140 1.31379 1.32397 1.36610 1.37446 1.40574 1.42125 1.42580 1.42816 1.42999 1.43220 1.43579 1.44992 1.46498 1.46907 1.47457 1.49011 1.50151 1.51637 1.53055 1.53666 1.54043 1.54832 1.55349 1.55616 1.56417 1.56805 1.57928 1.59359 1.60336 1.62120 1.62773 1.63877 1.64392 1.64952 1.65827 1.67686 1.69657 1.73107 1.73598 1.74180 1.74977 1.75187 1.77571 1.78345 1.80182 1.81187 1.82227 1.84513 1.84829 1.85239 1.86864 1.87448 1.87810 1.88987 1.90058 1.92636 1.93839 1.95218 1.96076 1.97052 1.99058 1.99187 1.99386 2.01257 2.02144 2.03754 2.04423 2.05430 2.07556 2.09857 2.13272 2.14060 2.15284 2.16735 2.20512 2.21585 2.22923 2.23826 2.25139 2.26364 2.27024 2.27965 2.28427 2.28717 2.30679 2.32015 2.32608 2.35176 2.36705 2.40322 2.41185 2.42048 2.44027 2.44524 2.44747 2.47884 2.53398 2.55256 2.57151 2.60195 2.61833 2.62880 2.64596 2.68264 2.69320 2.69410 2.70648 2.72267 2.72717 2.73408 2.74796 2.74964 2.75906 2.76365 2.76601 2.77763 2.78791 2.80738 2.83819 2.85158 2.86481 2.86641 2.88548 2.90065 2.91577 2.93249 2.94208 2.95488 2.97515 3.02291 3.04986 3.06700 3.07290 3.10064 3.12285 3.13096 3.14185 3.15341 3.17448 3.17927 3.21559 3.24500 3.26883 3.30997 3.32912 3.33446 3.33620 3.35887 3.37613 3.39159 3.45060 3.52249 3.53573 3.56798 3.61080 3.61882 3.63989 3.67132 3.70134 3.75557 3.75809 3.77441 3.77596 3.78012 3.78286 3.81054 3.85085 3.85911 3.87673 3.88726 3.90291 3.95763 3.95836 3.96249 3.96393 3.97940 3.98756 4.00792 4.02800 4.06585 4.08534 4.09697 4.10430 4.11304 4.12221 4.28416 4.68167 4.79577 4.81172 4.82870 4.84269 4.86186 4.86372 4.88652 4.96539 5.04807 5.06834 5.17565 5.26347 5.33403 5.74896 5.83318 6.30253 6.30974 6.32025 6.33795 6.43321 6.46618 6.46738 6.47787 6.69418 6.70651 6.76877 6.77523 9.76536 9.78622 23.39770 23.50683 23.82005 23.82892 23.84482 23.84615 23.88695 23.94584 23.97478 23.99995 24.03078 24.07163 24.10302 24.16929 25.81171 25.83328 26.10644 26.21022 26.60821 26.72440 35.58905 35.64982 49.99802 50.02038 66.77944 66.78337 66.78650 66.79458 215.75730 215.78152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.346951 0.351073 -0.181069 -0.158580 -0.171990 -0.178750 -0.399909 -0.457524 -0.333479 -0.235707 -0.491845 2.185560 -1.037318 0.092125 1.400406 1.195970 -0.207427 0.543877 -1.774646 -1.249447 -1.000125 0.287061 0.301926 -0.396575 0.216130 0.394853 0.396743 0.184054 0.183967 0.193694 -0.00000 -3.86833730e+00 -4.68551004e-01 5.13929661e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8323 -1.1909 0.1306 9.9051 -107.8483 -162.8706 -149.1158 8.4647 0.3598 -2.5461 32.0966 -22.9257 -9.1709 8.4647 0.3598 -2.5461 -553.4045 24.1288 2.7858 1.8247 -11.9575 5.1172 10.3320 6.6643 6.0383 4.9477 -12059.8040 -2384.5974 -384.1323 74.5735 -69.9162 58.1461 -27.4109 11.6416 -20.7387 -2751.0964 -2514.0031 -466.0376 -89.1422 6.7639 21.7562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2117.27179 2.291E-9 1.005E-5 23.9215256,-17.2294932,-6.6920324,-6.1092225,-0.2068873,-1.478067 C01 [X(C14H6Cl2F4N2O2)] -3.8708749 0.4476806 -0.0460865 0.000004403 -0.000010901 0.000015326 0.000000291 -0.000000073 -0.000013818 -0.000000630 -0.000004740 0.000012319 0.000002881 -0.000000104 0.000001703 -0.000001995 -0.000013107 -0.000006827 -0.000012003 0.000028466 -0.000006905 0.000012829 -0.000008119 0.000006176 0.000004955 0.000012775 -0.000012752 -0.000000500 -0.000003203 0.000010797 0.000016090 0.000016796 0.000005846 0.000018645 0.000008934 -0.000005333 -0.000012594 0.000004826 0.000000802 0.000003370 0.000002093 0.000008833 -0.000007880 -0.000011928 -0.000007972 -0.000007340 0.000015504 0.000008618 0.000000160 0.000003559 -0.000006012 -0.000022639 -0.000000956 -0.000002090 -0.000007278 -0.000007734 -0.000012262 -0.000010586 -0.000003879 0.000001483 0.000010195 -0.000000633 -0.000007664 0.000020060 -0.000031655 0.000025759 -0.000004235 -0.000009612 -0.000000712 -0.000005282 0.000020109 -0.000000070 0.000004427 -0.000004898 0.000001433 -0.000003345 0.000003743 -0.000011158 -0.000003035 -0.000001814 0.000000700 -0.000003459 0.000000990 -0.000010775 0.000001285 -0.000006966 -0.000010073 0.000001792 0.000003851 0.000013331 0.000001419 -0.000001325 0.000001299 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3345,-2.7579,-.3605;4.8452,2.6144,.1789;1.4592,-2.1372,-.1938;5.7495,-.1731,-.1401;-4.0969,1.8209,-1.376;-4.2681,-2.0123,1.3826;-2.0314,-1.242,-.1596;-.217,2.4161,.5897;.2262,.2123,.0883;-1.966,.9973,.3116;1.6252,.2056,.048;-4.1073,-.0968,.0058;2.2405,-1.0421,-.1047;2.4436,1.3348,.133;3.6178,-1.188,-.1709;3.8254,1.1984,.0701;-2.6169,-.1806,.0381;-.5828,1.2733,.3423;4.4143,-.049,-.0807;-4.8084,.8779,-.7085;-4.8904,-1.0562,.6559;-6.1873,.9153,-.7911;-6.2718,-1.0555,.6173;-6.9165,-.0618,-.1171;2.0078,2.3137,.2459;-.2544,-.6747,-.0687;-2.5267,1.8225,.4931;-6.6669,1.691,-1.3734;-6.8205,-1.8181,1.1542;-7.9981,-.0489,-.1643; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Teflubenzuron CONF1 water EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3345,-2.7579,-.3605;4.8452,2.6144,.1789;1.4592,-2.1372,-.1938;5.7495,-.1731,-.1401;-4.0969,1.8209,-1.376;-4.2681,-2.0123,1.3826;-2.0314,-1.242,-.1596;-.217,2.4161,.5897;.2262,.2123,.0883;-1.966,.9973,.3116;1.6252,.2056,.048;-4.1073,-.0968,.0058;2.2405,-1.0421,-.1047;2.4436,1.3348,.133;3.6178,-1.188,-.1709;3.8254,1.1984,.0701;-2.6169,-.1806,.0381;-.5828,1.2733,.3423;4.4143,-.049,-.0807;-4.8084,.8779,-.7085;-4.8904,-1.0562,.6559;-6.1873,.9153,-.7911;-6.2718,-1.0555,.6173;-6.9165,-.0618,-.1171;2.0078,2.3137,.2459;-.2544,-.6747,-.0687;-2.5267,1.8225,.4931;-6.6669,1.691,-1.3734;-6.8205,-1.8181,1.1542;-7.9981,-.0489,-.1643; Optimization Teflubenzuron CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7361 1.7484 1.3482 1.3422 1.3568 1.3526 1.2282 1.2252 1.3996 1.3581 1.0209 1.3733 1.4108 1.014 1.3995 1.3972 1.4931 1.3971 1.3987 1.3867 1.39 1.0774 1.3928 1.3877 1.3819 1.3819 1.393 1.0821 1.3937 1.0821 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 127.1923 117.5139 115.2796 129.5535 118.1332 112.2781 116.5415 125.4426 118.0121 123.4425 120.6872 115.8005 118.466 119.1385 122.3952 120.015 120.2475 119.7374 120.6937 120.6953 118.611 119.8365 119.1625 121.001 123.1839 121.3914 115.4227 126.059 118.655 115.286 119.3664 120.6683 119.9654 118.2478 118.3641 123.3757 118.4856 118.3816 123.1146 118.3253 119.5914 122.083 118.5234 119.5148 121.9617 120.8547 119.571 119.5742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 30 173.8819 -6.8406 -4.6737 174.6037 -0.4572 179.6147 178.1262 -1.8019 4.3589 -176.1463 -177.9855 1.5093 178.6998 -1.3665 0.9339 -179.1323 -0.3726 179.4422 -179.7059 0.1089 -179.4914 0.4155 -0.2236 179.6834 -131.5877 48.9077 45.2468 -134.2579 -1.9885 176.7063 -178.9649 -0.2701 4.0498 -177.5296 -178.8839 -0.4634 -0.2074 179.8644 179.979 0.0507 -179.9282 0.1834 0.1644 -179.724 -0.0699 179.9754 179.8584 -0.0964 0.1375 -179.9084 -179.9735 -0.0193 179.3237 -0.4575 0.6303 -179.1508 179.218 -0.6751 0.7959 -179.0972 -0.277 179.7183 179.4985 -0.5062 -0.405 179.5997 179.4853 -0.51 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00500 0.00639 0.00695 0.01031 0.01316 0.01610 0.01727 0.01734 0.01759 0.01810 0.01968 0.02097 0.02207 0.02265 0.02294 0.02330 0.02606 0.02845 0.02884 0.02921 0.03021 0.03271 0.03412 0.03475 0.05417 0.05771 0.10416 0.10942 0.11334 0.11968 0.13200 0.13785 0.15731 0.16166 0.17388 0.17719 0.18230 0.18436 0.18696 0.18995 0.19763 0.19898 0.20466 0.20654 0.20883 0.21590 0.23829 0.24080 0.24738 0.25511 0.25830 0.26957 0.30304 0.30835 0.33223 0.34609 0.35586 0.35755 0.36137 0.36393 0.36699 0.36900 0.37563 0.38896 0.39683 0.40654 0.41413 0.42311 0.44375 0.44881 0.45295 0.45797 0.46875 0.47308 0.47595 0.48841 0.48985 0.51998 0.52039 0.55294 0.64782 0.75917 0.77862 Angle between quadratic step and forces= 76.05 degrees. 1 2 0.00042079 0.00000014 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.28077 3.30398 2.54775 2.53643 2.56405 2.55608 2.32091 2.31530 2.64484 2.56653 1.92927 2.59523 2.66608 1.91618 2.64466 2.64034 2.82151 2.64020 2.64315 2.62040 2.62668 2.03604 2.63203 2.62234 2.61137 2.61137 2.63242 2.04481 2.63380 2.04493 2.04609 2.21992 2.05100 2.01201 2.26113 2.06181 1.95962 2.03403 2.18939 2.05970 2.15448 2.10639 2.02110 2.06762 2.07936 2.13620 2.09466 2.09871 2.08981 2.10650 2.10653 2.07015 2.09154 2.07978 2.11187 2.14997 2.11868 2.01451 2.20014 2.07092 2.01212 2.08334 2.10606 2.09379 2.06381 2.06584 2.15331 2.06796 2.06615 2.14876 2.06517 2.08726 2.13075 2.06862 2.08593 2.12863 2.10931 2.08691 2.08696 3.03481 -0.11939 -0.08157 3.04741 -0.00798 3.13487 3.10889 -0.03145 0.07608 -3.07433 -3.10643 0.02634 3.11890 -0.02385 0.01630 -3.12645 -0.00650 3.13186 -3.13646 0.00190 -3.13272 0.00725 -0.00390 3.13607 -2.29664 0.85360 0.78971 -2.34324 -0.03471 3.08411 -3.12353 -0.00471 0.07068 -3.09848 -3.12211 -0.00809 -0.00362 3.13923 3.14123 0.00089 -3.14034 0.00320 0.00287 -3.13678 -0.00122 3.14116 3.13912 -0.00168 0.00240 -3.13999 -3.14113 -0.00034 3.12979 -0.00798 0.01100 -3.12677 3.12794 -0.01178 0.01389 -3.12584 -0.00483 3.13668 3.13284 -0.00884 -0.00707 3.13461 3.13261 -0.00890 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 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0.00001 0.00005 -0.00002 -0.00000 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00000 -0.00000 0.00069 0.00078 -0.00028 -0.00019 -0.00056 -0.00046 0.00039 0.00048 0.00045 0.00039 -0.00022 -0.00027 -0.00078 -0.00087 -0.00014 -0.00023 0.00006 0.00005 -0.00002 -0.00003 -0.00005 -0.00003 0.00004 0.00006 -0.00016 -0.00011 -0.00011 -0.00005 0.00012 0.00013 0.00007 0.00008 -0.00015 -0.00020 -0.00010 -0.00014 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00008 0.00004 0.00012 0.00008 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00011 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00005 -0.00002 -0.00000 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00000 -0.00000 0.00069 0.00078 -0.00028 -0.00019 -0.00056 -0.00046 0.00039 0.00048 0.00045 0.00039 -0.00022 -0.00027 -0.00078 -0.00087 -0.00014 -0.00023 0.00006 0.00005 -0.00002 -0.00003 -0.00005 -0.00003 0.00004 0.00006 -0.00016 -0.00011 -0.00011 -0.00005 0.00012 0.00013 0.00007 0.00008 -0.00015 -0.00020 -0.00010 -0.00014 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00008 0.00004 0.00012 0.00008 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00002 3.28082 3.30397 2.54775 2.53644 2.56403 2.55598 2.32092 2.31532 2.64485 2.56653 1.92928 2.59529 2.66605 1.91617 2.64465 2.64030 2.82149 2.64019 2.64316 2.62038 2.62668 2.03605 2.63202 2.62233 2.61137 2.61138 2.63241 2.04482 2.63378 2.04494 2.04609 2.21993 2.05103 2.01200 2.26111 2.06180 1.95964 2.03402 2.18938 2.05972 2.15446 2.10637 2.02114 2.06764 2.07937 2.13618 2.09466 2.09870 2.08983 2.10650 2.10653 2.07016 2.09156 2.07978 2.11185 2.14991 2.11872 2.01452 2.20014 2.07092 2.01213 2.08333 2.10605 2.09380 2.06382 2.06585 2.15330 2.06799 2.06618 2.14870 2.06516 2.08725 2.13077 2.06866 2.08588 2.12865 2.10932 2.08691 2.08696 3.03550 -0.11861 -0.08185 3.04722 -0.00854 3.13441 3.10928 -0.03097 0.07653 -3.07394 -3.10665 0.02607 3.11812 -0.02472 0.01616 -3.12668 -0.00644 3.13191 -3.13648 0.00187 -3.13276 0.00722 -0.00386 3.13612 -2.29680 0.85349 0.78960 -2.34329 -0.03459 3.08424 -3.12346 -0.00464 0.07053 -3.09867 -3.12222 -0.00823 -0.00364 3.13921 3.14121 0.00089 -3.14035 0.00317 0.00285 -3.13682 -0.00119 3.14119 3.13913 -0.00167 0.00238 -3.14002 -3.14113 -0.00034 3.12981 -0.00797 0.01101 -3.12677 3.12802 -0.01174 0.01401 -3.12575 -0.00487 3.13663 3.13281 -0.00887 -0.00709 3.13459 3.13262 -0.00888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001836 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.409444e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 580 A 580 946 604 95 95 2244.4055820973 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0315905228 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.423456 0.000000 2.946248 5.846539 0.000000 2.954984 2.947874 4.718803 0.000000 9.648106 9.110922 6.923520 10.122036 0.000000 8.808989 10.291145 5.941560 10.298190 4.725808 0.000000 6.547019 7.891424 3.603768 7.854016 3.889370 2.823920 0.000000 6.956251 5.082703 4.914899 6.544891 4.390015 6.054017 4.151547 0.000000 5.089370 5.207071 2.668349 5.541429 4.839545 5.179073 2.696906 2.303175 0.000000 7.365447 7.001795 4.670414 7.816827 2.840277 3.937598 2.289283 2.269219 2.339205 0.000000 4.036055 4.023425 2.361121 4.145920 6.113903 6.436685 3.938221 2.928023 1.399588 3.686862 0.000000 8.858877 9.355659 5.932040 9.858177 2.363765 2.364438 2.376557 4.668019 4.345307 2.424020 5.740635 0.000000 2.719298 4.498334 1.348209 3.615187 7.069317 6.746445 4.276920 4.298860 2.380737 4.693263 1.399491 6.418713 0.000000 4.535392 2.721600 3.623684 3.643828 6.729934 7.603394 5.172199 2.907991 2.485756 4.426107 1.397206 6.706741 2.397390 0.000000 1.736110 4.010937 2.358196 2.361147 8.367995 8.079612 5.649521 5.317349 3.678481 6.015622 2.441470 7.803822 1.386656 2.799312 0.000000 4.012118 1.748390 4.098183 2.372189 8.077294 8.805468 6.349110 4.253698 3.731920 5.799957 2.413957 8.038051 2.749983 1.389978 2.407560 0.000000 7.424538 7.969667 4.527356 8.368326 2.862902 2.808773 1.228171 3.578689 2.870597 1.373339 4.259688 1.493078 4.935258 5.283436 6.319080 6.588391 0.000000 6.397162 5.593588 4.011023 6.513227 3.949913 5.045684 2.945672 1.225203 1.358148 1.410827 2.470123 3.796418 3.678462 3.034215 4.895534 4.417225 2.518758 0.000000 2.724468 2.710545 3.620242 1.342219 8.810014 9.021082 6.555712 5.289191 4.199686 6.477462 2.803704 8.522227 2.390070 2.417563 1.392813 1.387682 7.033511 5.186365 0.000000 9.845476 9.848600 6.974177 10.625303 1.356835 3.608113 3.536516 5.013221 5.140545 3.022265 6.512728 1.397135 7.330587 7.314957 8.692446 8.674805 2.545681 4.372238 9.290458 0.000000 9.435480 10.415558 6.496805 10.706144 3.610599 1.352621 2.978855 5.822589 5.302014 3.589973 6.664472 1.398694 7.171366 7.731670 8.549357 9.021802 2.513408 4.907227 9.388071 2.368414 0.000000 11.152857 11.204655 8.254918 12.003986 2.352043 4.120599 4.724806 6.309030 6.511572 4.363722 7.889424 2.446590 8.679261 8.690383 10.047345 10.053707 3.825711 5.729191 10.669100 1.381880 2.768118 0.000000 10.786434 11.715272 7.848303 12.077371 4.120311 2.348646 4.314956 6.979484 6.641595 4.779869 8.017262 2.444951 8.542807 9.050191 9.921836 10.360165 3.802459 6.153335 10.756072 2.763565 1.381876 2.423734 0.000000 11.572098 12.065947 8.629358 12.666499 3.616531 3.614996 5.025796 7.177939 7.150904 5.080632 8.547472 2.812094 9.209291 9.467024 10.594493 10.817218 4.304004 6.489182 11.330906 2.382604 2.385686 1.393016 1.393747 0.000000 5.612727 2.854064 4.506125 4.509275 6.335718 7.706724 5.396572 2.253535 2.759521 4.186697 2.151666 6.577474 3.382059 1.077426 3.876624 2.139761 5.258633 2.793374 3.388311 7.030874 7.688332 8.378013 8.946566 9.242184 0.000000 5.048063 6.073313 2.256347 6.025207 4.764686 4.472721 1.867628 3.160331 1.020925 2.422759 2.078776 3.896730 2.522007 3.370152 3.907424 4.491387 2.416016 2.017693 4.710471 4.853776 4.707826 6.184613 6.068320 6.690426 3.761237 0.000000 8.293648 7.420979 5.660242 8.536903 2.441120 4.304581 3.172093 2.386744 3.214809 1.013997 4.477784 2.533659 5.593635 5.007132 6.874537 6.396721 2.056088 2.025658 7.211785 2.746271 3.728347 3.983975 4.724787 4.815896 4.567744 3.422667 0.000000 11.910094 11.652959 9.059848 12.616005 2.573296 5.202384 5.618132 6.780952 7.199880 5.041734 8.543198 3.413241 9.403231 9.241107 10.747601 10.602653 4.679494 6.335231 11.291305 2.134770 3.849837 1.082069 3.414978 2.170853 8.846533 6.958410 4.543390 0.000000 11.296538 12.517494 8.394794 12.743084 5.202171 2.569999 4.999344 7.864724 7.410466 5.674767 8.754946 3.412193 9.180874 9.839097 10.540959 11.118043 4.647279 7.008949 11.440128 3.845384 2.134002 3.414152 1.082129 2.170319 9.789609 6.776207 5.668134 4.327371 0.000000 12.628184 13.121071 9.685203 13.748210 4.492651 4.490165 6.084817 8.197025 8.232362 6.140666 9.629040 3.894840 10.286824 10.537228 11.671680 11.891496 5.386618 7.549344 12.412761 3.365938 3.368282 2.145114 2.145805 1.082746 10.289286 7.769585 5.819864 2.502228 2.501089 0.000000 C14H6Cl2F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4076,2.779,.4376;4.9411,-2.5674,-.3011;1.5345,2.1503,.2644;5.8338,.2111,.1147;-3.9956,-1.8764,1.332;-4.2012,2.0544,-1.2833;-1.952,1.2394,.2171;-.1243,-2.3796,-.676;.3112,-.1935,-.0966;-1.8785,-.9808,-.3362;1.7103,-.1812,-.064;-4.0232,.0906,.0215;2.3205,1.0631,.1309;2.5337,-1.3025,-.1949;3.6975,1.2135,.1947;3.9152,-1.1615,-.1348;-2.5335,.183,-.0161;-.4941,-1.2485,-.3848;4.4989,.0826,.0583;-4.7154,-.9132,.7035;-4.8147,1.0692,-.5886;-6.0937,-.9605,.7924;-6.1958,1.0601,-.5423;-6.8314,.0369,.1588;2.102,-2.2787,-.3412;-.1727,.6847,.0954;-2.4362,-1.8016,-.5447;-6.5661,-1.7594,1.3486;-6.7513,1.8391,-1.0478;-7.9127,.0169,.2116; 0.4468767 0.0801808 0.0701397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.05D-07 NBFU= 578 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= 580 580 580 580 580 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.27178995684 -2117.27178996 1 2.110886245552e+03 -9.486747957323e+03 3.014200988509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 9333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.93D-14 1.08D-09 XBig12= 3.32D+02 6.88D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.93D-14 1.08D-09 XBig12= 5.99D+01 1.54D+00. 90 vectors produced by pass 2 Test12= 4.93D-14 1.08D-09 XBig12= 5.01D-01 1.24D-01. 90 vectors produced by pass 3 Test12= 4.93D-14 1.08D-09 XBig12= 3.63D-03 4.87D-03. 90 vectors produced by pass 4 Test12= 4.93D-14 1.08D-09 XBig12= 1.58D-05 3.63D-04. 90 vectors produced by pass 5 Test12= 4.93D-14 1.08D-09 XBig12= 3.46D-08 1.36D-05. 68 vectors produced by pass 6 Test12= 4.93D-14 1.08D-09 XBig12= 6.70D-11 6.04D-07. 3 vectors produced by pass 7 Test12= 4.93D-14 1.08D-09 XBig12= 1.09D-13 2.50D-08. 1 vectors produced by pass 8 Test12= 4.93D-14 1.08D-09 XBig12= 1.66D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 612 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.394 0.767 332.298 0.789 -1.634 173.261 407.928 0.746 380.687 1.454 -4.997 193.006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23923.100S 2024-08-22T20:34:03.000 -101.58360 -101.57499 -24.72548 -24.72342 -24.71363 -24.71079 -19.13997 -19.12508 -14.38304 -14.37767 -10.34268 -10.32938 -10.29755 -10.29650 -10.29023 -10.28937 -10.27125 -10.26425 -10.26162 -10.22216 -10.20950 -10.20387 -10.19507 -10.19464 -9.49785 -9.48940 -7.26300 -7.25431 -7.25248 -7.25198 -7.24412 -7.24370 -1.26628 -1.26506 -1.25297 -1.25079 -1.10217 -1.07946 -0.98065 -0.95664 -0.92988 -0.90120 -0.89501 -0.85264 -0.80221 -0.78117 -0.77604 -0.76451 -0.71144 -0.68182 -0.65562 -0.65272 -0.64341 -0.61444 -0.60061 -0.59435 -0.58765 -0.56213 -0.55212 -0.54791 -0.53667 -0.51907 -0.51618 -0.51149 -0.50041 -0.49951 -0.49103 -0.48691 -0.48501 -0.48349 -0.47698 -0.46959 -0.46218 -0.45955 -0.44771 -0.43561 -0.42226 -0.41326 -0.41062 -0.40846 -0.40055 -0.38845 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66.79458 215.75730 215.78152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.346951 0.351073 -0.181069 -0.158580 -0.171990 -0.178750 -0.399909 -0.457524 -0.333479 -0.235707 -0.491845 2.185560 -1.037318 0.092125 1.400406 1.195970 -0.207426 0.543877 -1.774646 -1.249447 -1.000125 0.287061 0.301926 -0.396575 0.216130 0.394853 0.396743 0.184054 0.183967 0.193694 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl F F F F O O N N C C C C C C C C C C C C C C 0.346951 0.351073 -0.181069 -0.158580 -0.171990 -0.178750 -0.399909 -0.457524 0.061374 0.161036 -0.491845 2.185560 -1.037318 0.308255 1.400406 1.195970 -0.207426 0.543877 -1.774646 -1.249447 -1.000125 0.471116 0.485893 -0.202882 -0.00000 -3.86833724e+00 -4.68551063e-01 5.13929586e-02 3.99393840e+02 7.67350249e-01 3.32298186e+02 7.89158896e-01 -1.63444566e+00 1.73260899e+02 -2.4293 0.0023 0.0027 0.0028 3.5458 11.7100 16.2663 25.5877 34.3943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3363 25.5807 34.2969 46.4058 55.7963 88.4889 104.5306 117.4296 127.4749 129.3823 166.5341 194.7341 198.2577 225.8786 242.3231 250.7412 279.0882 293.6447 304.5336 310.1028 346.8750 372.3015 399.5308 412.2187 416.0287 439.6265 493.8790 509.4275 526.5824 530.8548 555.7401 595.4096 605.2230 613.2663 623.9093 667.2926 681.3065 686.2655 708.5332 736.6316 748.4418 753.7260 765.7964 777.5953 811.6385 822.3019 882.0192 890.9786 904.7222 943.6688 993.7159 997.4956 1012.0939 1058.9657 1079.4865 1149.9649 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2117.27179 3.502E-9 1.005E-5 0.1826029 0.2034596 -2117.0683303 -2117.0673861 -2117.1422095 23.9215262,-17.2294942,-6.692032,-6.1092243,-0.2068867,-1.4780676 C01 [X(C14H6Cl2F4N2O2)] -3.8708749 0.4476807 -0.0460865 -0.1876711 0.3284707 0.0408424 0.3623594 -0.7712789 -0.0926241 0.0432077 -0.0929901 -0.0331369 -0.4050905 -0.3883624 -0.0261545 -0.4774625 -0.6687718 -0.0452207 -0.0337967 -0.0507741 -0.0548805 -0.7127558 -0.6897251 -0.0554008 -0.5902512 -1.2049758 -0.0916666 -0.0453066 -0.0845485 -0.1473305 -1.8201594 0.2018214 0.0853429 0.1635518 -0.2629848 -0.019695 0.0741082 -0.0226414 -0.1379907 -0.7003177 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3345,-2.7579,-.3605;4.8452,2.6144,.1789;1.4592,-2.1372,-.1938;5.7495,-.1731,-.1401;-4.0969,1.8209,-1.376;-4.2681,-2.0123,1.3826;-2.0314,-1.242,-.1596;-.217,2.4161,.5897;.2262,.2123,.0883;-1.966,.9973,.3116;1.6252,.2056,.048;-4.1073,-.0968,.0058;2.2405,-1.0421,-.1047;2.4436,1.3348,.133;3.6178,-1.188,-.1709;3.8254,1.1984,.0701;-2.6169,-.1806,.0381;-.5828,1.2733,.3423;4.4143,-.049,-.0807;-4.8084,.8779,-.7085;-4.8904,-1.0562,.6559;-6.1873,.9153,-.7911;-6.2718,-1.0555,.6173;-6.9165,-.0618,-.1171;2.0078,2.3137,.2459;-.2544,-.6747,-.0687;-2.5267,1.8225,.4931;-6.6669,1.691,-1.3734;-6.8205,-1.8181,1.1542;-7.9981,-.0489,-.1643; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3345,-2.7579,-.3605;4.8452,2.6144,.1789;1.4592,-2.1372,-.1938;5.7495,-.1731,-.1401;-4.0969,1.8209,-1.376;-4.2681,-2.0123,1.3826;-2.0314,-1.242,-.1596;-.217,2.4161,.5897;.2262,.2123,.0883;-1.966,.9973,.3116;1.6252,.2056,.048;-4.1073,-.0968,.0058;2.2405,-1.0421,-.1047;2.4436,1.3348,.133;3.6178,-1.188,-.1709;3.8254,1.1984,.0701;-2.6169,-.1806,.0381;-.5828,1.2733,.3423;4.4143,-.049,-.0807;-4.8084,.8779,-.7085;-4.8904,-1.0562,.6559;-6.1873,.9153,-.7911;-6.2718,-1.0555,.6173;-6.9165,-.0618,-.1171;2.0078,2.3137,.2459;-.2544,-.6747,-.0687;-2.5267,1.8225,.4931;-6.6669,1.691,-1.3734;-6.8205,-1.8181,1.1542;-7.9981,-.0489,-.1643; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Teflubenzuron CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 580 A 580 946 604 95 95 2244.4055820973 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0315905228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423456 0.000000 2.946248 5.846539 0.000000 2.954984 2.947874 4.718803 0.000000 9.648106 9.110922 6.923520 10.122036 0.000000 8.808989 10.291145 5.941560 10.298190 4.725808 0.000000 6.547019 7.891424 3.603768 7.854016 3.889370 2.823920 0.000000 6.956251 5.082703 4.914899 6.544891 4.390015 6.054017 4.151547 0.000000 5.089370 5.207071 2.668349 5.541429 4.839545 5.179073 2.696906 2.303175 0.000000 7.365447 7.001795 4.670414 7.816827 2.840277 3.937598 2.289283 2.269219 2.339205 0.000000 4.036055 4.023425 2.361121 4.145920 6.113903 6.436685 3.938221 2.928023 1.399588 3.686862 0.000000 8.858877 9.355659 5.932040 9.858177 2.363765 2.364438 2.376557 4.668019 4.345307 2.424020 5.740635 0.000000 2.719298 4.498334 1.348209 3.615187 7.069317 6.746445 4.276920 4.298860 2.380737 4.693263 1.399491 6.418713 0.000000 4.535392 2.721600 3.623684 3.643828 6.729934 7.603394 5.172199 2.907991 2.485756 4.426107 1.397206 6.706741 2.397390 0.000000 1.736110 4.010937 2.358196 2.361147 8.367995 8.079612 5.649521 5.317349 3.678481 6.015622 2.441470 7.803822 1.386656 2.799312 0.000000 4.012118 1.748390 4.098183 2.372189 8.077294 8.805468 6.349110 4.253698 3.731920 5.799957 2.413957 8.038051 2.749983 1.389978 2.407560 0.000000 7.424538 7.969667 4.527356 8.368326 2.862902 2.808773 1.228171 3.578689 2.870597 1.373339 4.259688 1.493078 4.935258 5.283436 6.319080 6.588391 0.000000 6.397162 5.593588 4.011023 6.513227 3.949913 5.045684 2.945672 1.225203 1.358148 1.410827 2.470123 3.796418 3.678462 3.034215 4.895534 4.417225 2.518758 0.000000 2.724468 2.710545 3.620242 1.342219 8.810014 9.021082 6.555712 5.289191 4.199686 6.477462 2.803704 8.522227 2.390070 2.417563 1.392813 1.387682 7.033511 5.186365 0.000000 9.845476 9.848600 6.974177 10.625303 1.356835 3.608113 3.536516 5.013221 5.140545 3.022265 6.512728 1.397135 7.330587 7.314957 8.692446 8.674805 2.545681 4.372238 9.290458 0.000000 9.435480 10.415558 6.496805 10.706144 3.610599 1.352621 2.978855 5.822589 5.302014 3.589973 6.664472 1.398694 7.171366 7.731670 8.549357 9.021802 2.513408 4.907227 9.388071 2.368414 0.000000 11.152857 11.204655 8.254918 12.003986 2.352043 4.120599 4.724806 6.309030 6.511572 4.363722 7.889424 2.446590 8.679261 8.690383 10.047345 10.053707 3.825711 5.729191 10.669100 1.381880 2.768118 0.000000 10.786434 11.715272 7.848303 12.077371 4.120311 2.348646 4.314956 6.979484 6.641595 4.779869 8.017262 2.444951 8.542807 9.050191 9.921836 10.360165 3.802459 6.153335 10.756072 2.763565 1.381876 2.423734 0.000000 11.572098 12.065947 8.629358 12.666499 3.616531 3.614996 5.025796 7.177939 7.150904 5.080632 8.547472 2.812094 9.209291 9.467024 10.594493 10.817218 4.304004 6.489182 11.330906 2.382604 2.385686 1.393016 1.393747 0.000000 5.612727 2.854064 4.506125 4.509275 6.335718 7.706724 5.396572 2.253535 2.759521 4.186697 2.151666 6.577474 3.382059 1.077426 3.876624 2.139761 5.258633 2.793374 3.388311 7.030874 7.688332 8.378013 8.946566 9.242184 0.000000 5.048063 6.073313 2.256347 6.025207 4.764686 4.472721 1.867628 3.160331 1.020925 2.422759 2.078776 3.896730 2.522007 3.370152 3.907424 4.491387 2.416016 2.017693 4.710471 4.853776 4.707826 6.184613 6.068320 6.690426 3.761237 0.000000 8.293648 7.420979 5.660242 8.536903 2.441120 4.304581 3.172093 2.386744 3.214809 1.013997 4.477784 2.533659 5.593635 5.007132 6.874537 6.396721 2.056088 2.025658 7.211785 2.746271 3.728347 3.983975 4.724787 4.815896 4.567744 3.422667 0.000000 11.910094 11.652959 9.059848 12.616005 2.573296 5.202384 5.618132 6.780952 7.199880 5.041734 8.543198 3.413241 9.403231 9.241107 10.747601 10.602653 4.679494 6.335231 11.291305 2.134770 3.849837 1.082069 3.414978 2.170853 8.846533 6.958410 4.543390 0.000000 11.296538 12.517494 8.394794 12.743084 5.202171 2.569999 4.999344 7.864724 7.410466 5.674767 8.754946 3.412193 9.180874 9.839097 10.540959 11.118043 4.647279 7.008949 11.440128 3.845384 2.134002 3.414152 1.082129 2.170319 9.789609 6.776207 5.668134 4.327371 0.000000 12.628184 13.121071 9.685203 13.748210 4.492651 4.490165 6.084817 8.197025 8.232362 6.140666 9.629040 3.894840 10.286824 10.537228 11.671680 11.891496 5.386618 7.549344 12.412761 3.365938 3.368282 2.145114 2.145805 1.082746 10.289286 7.769585 5.819864 2.502228 2.501089 0.000000 C14H6Cl2F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4076,2.779,.4376;4.9411,-2.5674,-.3011;1.5345,2.1503,.2644;5.8338,.2111,.1147;-3.9956,-1.8764,1.332;-4.2012,2.0544,-1.2833;-1.952,1.2394,.2171;-.1243,-2.3796,-.676;.3112,-.1935,-.0966;-1.8785,-.9808,-.3362;1.7103,-.1812,-.064;-4.0232,.0906,.0215;2.3205,1.0631,.1309;2.5337,-1.3025,-.1949;3.6975,1.2135,.1947;3.9152,-1.1615,-.1348;-2.5335,.183,-.0161;-.4941,-1.2485,-.3848;4.4989,.0826,.0583;-4.7154,-.9132,.7035;-4.8147,1.0692,-.5886;-6.0937,-.9605,.7924;-6.1958,1.0601,-.5423;-6.8314,.0369,.1588;2.102,-2.2787,-.3412;-.1727,.6847,.0954;-2.4362,-1.8016,-.5447;-6.5661,-1.7594,1.3486;-6.7513,1.8391,-1.0478;-7.9127,.0169,.2116; 0.4468767 0.0801808 0.0701397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.05D-07 NBFU= 578 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= 580 580 580 580 580 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.27178995697 -2117.27178996 1 2.110886244649e+03 -9.486747956873e+03 3.014200988961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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. PT252S 2024-08-22T20:34:36.000 -101.58360 -101.57499 -24.72548 -24.72342 -24.71363 -24.71079 -19.13997 -19.12508 -14.38304 -14.37767 -10.34268 -10.32938 -10.29755 -10.29650 -10.29023 -10.28937 -10.27125 -10.26425 -10.26162 -10.22216 -10.20950 -10.20387 -10.19507 -10.19464 -9.49785 -9.48940 -7.26300 -7.25431 -7.25248 -7.25198 -7.24412 -7.24370 -1.26628 -1.26506 -1.25297 -1.25079 -1.10217 -1.07946 -0.98065 -0.95664 -0.92988 -0.90120 -0.89501 -0.85264 -0.80221 -0.78117 -0.77604 -0.76451 -0.71144 -0.68182 -0.65562 -0.65272 -0.64341 -0.61444 -0.60061 -0.59435 -0.58765 -0.56213 -0.55212 -0.54791 -0.53667 -0.51907 -0.51618 -0.51149 -0.50041 -0.49951 -0.49103 -0.48691 -0.48501 -0.48349 -0.47698 -0.46959 -0.46218 -0.45955 -0.44771 -0.43561 -0.42226 -0.41326 -0.41062 -0.40846 -0.40055 -0.38845 -0.38563 -0.37783 -0.36946 -0.34615 -0.33675 -0.32226 -0.31906 -0.31384 -0.30703 -0.28239 -0.27017 -0.26973 -0.25001 -0.07534 -0.04646 -0.03809 -0.03576 -0.02665 -0.00832 -0.00181 0.00771 0.01030 0.01823 0.02325 0.02916 0.03084 0.03730 0.04215 0.04546 0.04907 0.05192 0.05554 0.05639 0.05988 0.06692 0.07239 0.07287 0.07861 0.08025 0.08726 0.09008 0.09213 0.09793 0.10394 0.10515 0.10741 0.10834 0.11415 0.11670 0.11978 0.12395 0.12790 0.13033 0.13295 0.13874 0.14203 0.14564 0.14977 0.15194 0.15563 0.16052 0.16155 0.16384 0.16709 0.17115 0.17525 0.17622 0.17774 0.18076 0.18193 0.18585 0.19062 0.19453 0.19744 0.19793 0.20289 0.20710 0.20978 0.21558 0.21727 0.21988 0.22407 0.22665 0.23005 0.23309 0.23618 0.24001 0.24266 0.24681 0.24795 0.25136 0.25649 0.25894 0.26165 0.26320 0.26983 0.27435 0.27742 0.28074 0.28792 0.28968 0.29385 0.29690 0.30136 0.30683 0.30831 0.31529 0.31924 0.32286 0.32803 0.33177 0.33966 0.34129 0.34504 0.34976 0.35174 0.35445 0.35749 0.35960 0.36361 0.37116 0.37318 0.37592 0.37878 0.38275 0.38680 0.38941 0.39409 0.39985 0.41419 0.41753 0.42168 0.42626 0.42844 0.43800 0.43998 0.44899 0.45369 0.45952 0.46377 0.46768 0.47256 0.48307 0.49870 0.50582 0.50888 0.51922 0.52025 0.52208 0.52605 0.52968 0.53158 0.54281 0.54961 0.57059 0.58023 0.58086 0.58624 0.59240 0.59497 0.60458 0.61003 0.61377 0.62199 0.62662 0.62805 0.63093 0.64372 0.65309 0.65814 0.66248 0.67585 0.68091 0.69003 0.69608 0.69737 0.70506 0.71139 0.71656 0.71751 0.73050 0.74123 0.75210 0.75596 0.76045 0.78710 0.80461 0.81113 0.81881 0.83110 0.83449 0.83612 0.83721 0.84096 0.84196 0.84668 0.84770 0.84895 0.85257 0.85930 0.86729 0.88266 0.88723 0.89789 0.90344 0.90578 0.92142 0.92445 0.93496 0.93964 0.95129 0.95359 0.96252 0.96529 0.97954 0.99874 1.00342 1.00681 1.01228 1.02205 1.02797 1.03201 1.04323 1.05709 1.06035 1.07273 1.08657 1.09477 1.11856 1.12851 1.14912 1.15603 1.16263 1.16740 1.17521 1.18006 1.18540 1.19009 1.19731 1.21563 1.21963 1.22461 1.23094 1.23925 1.25115 1.26036 1.28346 1.28591 1.28991 1.29140 1.31379 1.32397 1.36610 1.37446 1.40574 1.42125 1.42580 1.42816 1.42999 1.43220 1.43579 1.44992 1.46498 1.46907 1.47457 1.49011 1.50151 1.51637 1.53055 1.53666 1.54043 1.54832 1.55349 1.55616 1.56417 1.56805 1.57928 1.59359 1.60336 1.62120 1.62773 1.63877 1.64392 1.64952 1.65827 1.67686 1.69657 1.73107 1.73598 1.74180 1.74977 1.75187 1.77571 1.78345 1.80182 1.81187 1.82227 1.84513 1.84829 1.85239 1.86864 1.87448 1.87810 1.88987 1.90058 1.92636 1.93839 1.95218 1.96076 1.97052 1.99058 1.99187 1.99386 2.01257 2.02144 2.03754 2.04423 2.05430 2.07556 2.09857 2.13272 2.14060 2.15284 2.16735 2.20512 2.21585 2.22923 2.23826 2.25139 2.26364 2.27024 2.27965 2.28427 2.28717 2.30679 2.32015 2.32608 2.35176 2.36705 2.40322 2.41185 2.42048 2.44027 2.44524 2.44747 2.47884 2.53398 2.55256 2.57151 2.60195 2.61833 2.62880 2.64596 2.68264 2.69320 2.69410 2.70648 2.72267 2.72717 2.73408 2.74796 2.74964 2.75906 2.76365 2.76601 2.77763 2.78791 2.80738 2.83819 2.85158 2.86481 2.86641 2.88548 2.90065 2.91577 2.93249 2.94208 2.95488 2.97515 3.02291 3.04986 3.06700 3.07290 3.10064 3.12285 3.13096 3.14185 3.15341 3.17448 3.17927 3.21559 3.24500 3.26883 3.30997 3.32912 3.33446 3.33620 3.35887 3.37613 3.39159 3.45060 3.52249 3.53573 3.56798 3.61080 3.61882 3.63989 3.67132 3.70134 3.75557 3.75809 3.77441 3.77596 3.78012 3.78286 3.81054 3.85085 3.85911 3.87673 3.88726 3.90291 3.95763 3.95836 3.96249 3.96393 3.97940 3.98756 4.00792 4.02800 4.06585 4.08534 4.09697 4.10430 4.11304 4.12221 4.28416 4.68167 4.79577 4.81172 4.82870 4.84269 4.86186 4.86372 4.88652 4.96539 5.04807 5.06834 5.17565 5.26347 5.33403 5.74896 5.83318 6.30253 6.30974 6.32025 6.33795 6.43321 6.46618 6.46738 6.47787 6.69418 6.70651 6.76877 6.77523 9.76536 9.78622 23.39770 23.50683 23.82005 23.82892 23.84482 23.84615 23.88695 23.94584 23.97478 23.99995 24.03078 24.07163 24.10302 24.16929 25.81171 25.83328 26.10644 26.21022 26.60821 26.72440 35.58905 35.64982 49.99802 50.02038 66.77944 66.78337 66.78650 66.79458 215.75730 215.78152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.346951 0.351073 -0.181069 -0.158580 -0.171990 -0.178750 -0.399909 -0.457524 -0.333479 -0.235707 -0.491845 2.185560 -1.037318 0.092125 1.400406 1.195970 -0.207427 0.543877 -1.774646 -1.249447 -1.000125 0.287062 0.301926 -0.396575 0.216130 0.394853 0.396743 0.184054 0.183967 0.193694 0.00000 -9.8323 -1.1909 0.1306 9.9051 -107.8483 -162.8706 -149.1158 8.4647 0.3598 -2.5461 32.0966 -22.9257 -9.1709 8.4647 0.3598 -2.5461 -553.4045 24.1288 2.7858 1.8247 -11.9575 5.1172 10.3320 6.6643 6.0383 4.9477 -12059.8039 -2384.5974 -384.1323 74.5735 -69.9162 58.1461 -27.4109 11.6416 -20.7387 -2751.0964 -2514.0031 -466.0376 -89.1422 6.7639 21.7562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Teflubenzuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.27179 RMSD=6.204e-09 Dipole=-3.870875,0.4476806,-0.0460864 Quadrupole=23.9215256,-17.2294922,-6.6920334,-6.1092207,-0.2068872,-1.4780666 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3344993557 -2.7579247101 -0.360490522 0 4.8452042448 2.614427579 0.1788500344 0 1.4592060297 -2.1372232611 -0.1937724016 0 5.7494935987 -0.1731327322 -0.1401047989 0 -4.096921964 1.8209158221 -1.3760168251 0 -4.2680576213 -2.0123494554 1.3826154272 0 -2.0314284345 -1.2419848397 -0.1596397032 0 -0.2169823356 2.4161041003 0.5897026429 0 0.2262046145 0.2122979712 0.0882642413 0 -1.9659975474 0.997318378 0.3115907054 0 1.6251986471 0.2056096733 0.0480365001 0 -4.1073078616 -0.0968354886 0.0058321674 0 2.2404636549 -1.0420619966 -0.1047377417 0 2.443607088 1.3348427926 0.1330321465 0 3.6178232927 -1.188044666 -0.1709419776 0 3.8254406762 1.1984013847 0.0701261726 0 -2.6169319634 -0.1806205161 0.0380862879 0 -0.5827575764 1.273252462 0.3422753243 0 4.4143458085 -0.0490406764 -0.0806691839 0 -4.808406346 0.8779475279 -0.7084817352 0 -4.890430753 -1.0562192145 0.655944104 0 -6.187311655 0.9152657242 -0.7910609385 0 -6.271765605 -1.0554996805 0.6172840132 0 -6.9164943152 -0.0617521678 -0.1171003662 0 2.0078178833 2.3137172795 0.2459004287 0 -0.2543783753 -0.6746644145 -0.0686629806 0 -2.5267014762 1.822464911 0.4930658959 0 -6.6669344174 1.6909931009 -1.3733678332 0 -6.8205083291 -1.8181188195 1.1542171602 0 -7.998133558 -0.0489186535 -0.1643337837 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3345,-2.7579,-.3605;4.8452,2.6144,.1789;1.4592,-2.1372,-.1938;5.7495,-.1731,-.1401;-4.0969,1.8209,-1.376;-4.2681,-2.0123,1.3826;-2.0314,-1.242,-.1596;-.217,2.4161,.5897;.2262,.2123,.0883;-1.966,.9973,.3116;1.6252,.2056,.048;-4.1073,-.0968,.0058;2.2405,-1.0421,-.1047;2.4436,1.3348,.133;3.6178,-1.188,-.1709;3.8254,1.1984,.0701;-2.6169,-.1806,.0381;-.5828,1.2733,.3423;4.4143,-.049,-.0807;-4.8084,.8779,-.7085;-4.8904,-1.0562,.6559;-6.1873,.9153,-.7911;-6.2718,-1.0555,.6173;-6.9165,-.0618,-.1171;2.0078,2.3137,.2459;-.2544,-.6747,-.0687;-2.5267,1.8225,.4931;-6.6669,1.691,-1.3734;-6.8205,-1.8181,1.1542;-7.9981,-.0489,-.1643; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Teflubenzuron CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 580 A 580 946 604 95 95 2244.4055820973 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0315905228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423456 0.000000 2.946248 5.846539 0.000000 2.954984 2.947874 4.718803 0.000000 9.648106 9.110922 6.923520 10.122036 0.000000 8.808989 10.291145 5.941560 10.298190 4.725808 0.000000 6.547019 7.891424 3.603768 7.854016 3.889370 2.823920 0.000000 6.956251 5.082703 4.914899 6.544891 4.390015 6.054017 4.151547 0.000000 5.089370 5.207071 2.668349 5.541429 4.839545 5.179073 2.696906 2.303175 0.000000 7.365447 7.001795 4.670414 7.816827 2.840277 3.937598 2.289283 2.269219 2.339205 0.000000 4.036055 4.023425 2.361121 4.145920 6.113903 6.436685 3.938221 2.928023 1.399588 3.686862 0.000000 8.858877 9.355659 5.932040 9.858177 2.363765 2.364438 2.376557 4.668019 4.345307 2.424020 5.740635 0.000000 2.719298 4.498334 1.348209 3.615187 7.069317 6.746445 4.276920 4.298860 2.380737 4.693263 1.399491 6.418713 0.000000 4.535392 2.721600 3.623684 3.643828 6.729934 7.603394 5.172199 2.907991 2.485756 4.426107 1.397206 6.706741 2.397390 0.000000 1.736110 4.010937 2.358196 2.361147 8.367995 8.079612 5.649521 5.317349 3.678481 6.015622 2.441470 7.803822 1.386656 2.799312 0.000000 4.012118 1.748390 4.098183 2.372189 8.077294 8.805468 6.349110 4.253698 3.731920 5.799957 2.413957 8.038051 2.749983 1.389978 2.407560 0.000000 7.424538 7.969667 4.527356 8.368326 2.862902 2.808773 1.228171 3.578689 2.870597 1.373339 4.259688 1.493078 4.935258 5.283436 6.319080 6.588391 0.000000 6.397162 5.593588 4.011023 6.513227 3.949913 5.045684 2.945672 1.225203 1.358148 1.410827 2.470123 3.796418 3.678462 3.034215 4.895534 4.417225 2.518758 0.000000 2.724468 2.710545 3.620242 1.342219 8.810014 9.021082 6.555712 5.289191 4.199686 6.477462 2.803704 8.522227 2.390070 2.417563 1.392813 1.387682 7.033511 5.186365 0.000000 9.845476 9.848600 6.974177 10.625303 1.356835 3.608113 3.536516 5.013221 5.140545 3.022265 6.512728 1.397135 7.330587 7.314957 8.692446 8.674805 2.545681 4.372238 9.290458 0.000000 9.435480 10.415558 6.496805 10.706144 3.610599 1.352621 2.978855 5.822589 5.302014 3.589973 6.664472 1.398694 7.171366 7.731670 8.549357 9.021802 2.513408 4.907227 9.388071 2.368414 0.000000 11.152857 11.204655 8.254918 12.003986 2.352043 4.120599 4.724806 6.309030 6.511572 4.363722 7.889424 2.446590 8.679261 8.690383 10.047345 10.053707 3.825711 5.729191 10.669100 1.381880 2.768118 0.000000 10.786434 11.715272 7.848303 12.077371 4.120311 2.348646 4.314956 6.979484 6.641595 4.779869 8.017262 2.444951 8.542807 9.050191 9.921836 10.360165 3.802459 6.153335 10.756072 2.763565 1.381876 2.423734 0.000000 11.572098 12.065947 8.629358 12.666499 3.616531 3.614996 5.025796 7.177939 7.150904 5.080632 8.547472 2.812094 9.209291 9.467024 10.594493 10.817218 4.304004 6.489182 11.330906 2.382604 2.385686 1.393016 1.393747 0.000000 5.612727 2.854064 4.506125 4.509275 6.335718 7.706724 5.396572 2.253535 2.759521 4.186697 2.151666 6.577474 3.382059 1.077426 3.876624 2.139761 5.258633 2.793374 3.388311 7.030874 7.688332 8.378013 8.946566 9.242184 0.000000 5.048063 6.073313 2.256347 6.025207 4.764686 4.472721 1.867628 3.160331 1.020925 2.422759 2.078776 3.896730 2.522007 3.370152 3.907424 4.491387 2.416016 2.017693 4.710471 4.853776 4.707826 6.184613 6.068320 6.690426 3.761237 0.000000 8.293648 7.420979 5.660242 8.536903 2.441120 4.304581 3.172093 2.386744 3.214809 1.013997 4.477784 2.533659 5.593635 5.007132 6.874537 6.396721 2.056088 2.025658 7.211785 2.746271 3.728347 3.983975 4.724787 4.815896 4.567744 3.422667 0.000000 11.910094 11.652959 9.059848 12.616005 2.573296 5.202384 5.618132 6.780952 7.199880 5.041734 8.543198 3.413241 9.403231 9.241107 10.747601 10.602653 4.679494 6.335231 11.291305 2.134770 3.849837 1.082069 3.414978 2.170853 8.846533 6.958410 4.543390 0.000000 11.296538 12.517494 8.394794 12.743084 5.202171 2.569999 4.999344 7.864724 7.410466 5.674767 8.754946 3.412193 9.180874 9.839097 10.540959 11.118043 4.647279 7.008949 11.440128 3.845384 2.134002 3.414152 1.082129 2.170319 9.789609 6.776207 5.668134 4.327371 0.000000 12.628184 13.121071 9.685203 13.748210 4.492651 4.490165 6.084817 8.197025 8.232362 6.140666 9.629040 3.894840 10.286824 10.537228 11.671680 11.891496 5.386618 7.549344 12.412761 3.365938 3.368282 2.145114 2.145805 1.082746 10.289286 7.769585 5.819864 2.502228 2.501089 0.000000 C14H6Cl2F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4076,2.779,.4376;4.9411,-2.5674,-.3011;1.5345,2.1503,.2644;5.8338,.2111,.1147;-3.9956,-1.8764,1.332;-4.2012,2.0544,-1.2833;-1.952,1.2394,.2171;-.1243,-2.3796,-.676;.3112,-.1935,-.0966;-1.8785,-.9808,-.3362;1.7103,-.1812,-.064;-4.0232,.0906,.0215;2.3205,1.0631,.1309;2.5337,-1.3025,-.1949;3.6975,1.2135,.1947;3.9152,-1.1615,-.1348;-2.5335,.183,-.0161;-.4941,-1.2485,-.3848;4.4989,.0826,.0583;-4.7154,-.9132,.7035;-4.8147,1.0692,-.5886;-6.0937,-.9605,.7924;-6.1958,1.0601,-.5423;-6.8314,.0369,.1588;2.102,-2.2787,-.3412;-.1727,.6847,.0954;-2.4362,-1.8016,-.5447;-6.5661,-1.7594,1.3486;-6.7513,1.8391,-1.0478;-7.9127,.0169,.2116; 0.4468767 0.0801808 0.0701397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.05D-07 NBFU= 578 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= 580 580 580 580 580 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.27178995697 -2117.27178996 1 2.110886244649e+03 -9.486747956872e+03 3.014200988961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2362 292.68 0.3008 0.000 95 96 0.70003 -2117.11611202 2 Singlet-A 4.5902 270.11 0.0278 0.000 92 100 0.16690 93 96 0.68246 3 Singlet-A 4.6391 267.26 0.0030 0.000 94 96 0.47079 94 98 0.20936 95 97 0.45476 95 98 -0.13161 4 Singlet-A 4.8638 254.91 0.1938 0.000 88 96 0.20320 91 96 0.33688 92 96 0.53834 94 96 -0.10407 95 97 0.11243 5 Singlet-A 4.8748 254.34 0.0000 0.000 95 99 0.69694 6 Singlet-A 4.9723 249.35 0.0823 0.000 91 96 0.16986 94 96 0.49815 94 98 -0.15904 95 97 -0.41641 7 Singlet-A 5.1488 240.80 0.1433 0.000 91 96 0.52953 92 96 -0.38366 94 96 -0.10585 95 98 -0.13123 8 Singlet-A 5.3231 232.92 0.1126 0.000 92 96 -0.11631 94 97 -0.26055 95 97 0.16221 95 98 0.59473 9 Singlet-A 5.3238 232.89 0.0003 0.000 94 99 0.69334 10 Singlet-A 5.5845 222.01 0.0484 0.000 88 96 0.61637 91 96 -0.18268 91 97 -0.11748 91 98 -0.12033 92 96 -0.11926 PT12148.300S 2024-08-22T21:00:12.000 -101.58360 -101.57499 -24.72548 -24.72342 -24.71363 -24.71079 -19.13997 -19.12508 -14.38304 -14.37767 -10.34268 -10.32938 -10.29755 -10.29650 -10.29023 -10.28937 -10.27125 -10.26425 -10.26162 -10.22216 -10.20950 -10.20387 -10.19507 -10.19464 -9.49785 -9.48940 -7.26300 -7.25431 -7.25248 -7.25198 -7.24412 -7.24370 -1.26628 -1.26506 -1.25297 -1.25079 -1.10217 -1.07946 -0.98065 -0.95664 -0.92988 -0.90120 -0.89501 -0.85264 -0.80221 -0.78117 -0.77604 -0.76451 -0.71144 -0.68182 -0.65562 -0.65272 -0.64341 -0.61444 -0.60061 -0.59435 -0.58765 -0.56213 -0.55212 -0.54791 -0.53667 -0.51907 -0.51618 -0.51149 -0.50041 -0.49951 -0.49103 -0.48691 -0.48501 -0.48349 -0.47698 -0.46959 -0.46218 -0.45955 -0.44771 -0.43561 -0.42226 -0.41326 -0.41062 -0.40846 -0.40055 -0.38845 -0.38563 -0.37783 -0.36946 -0.34615 -0.33675 -0.32226 -0.31906 -0.31384 -0.30703 -0.28239 -0.27017 -0.26973 -0.25001 -0.07534 -0.04646 -0.03809 -0.03576 -0.02665 -0.00832 -0.00181 0.00771 0.01030 0.01823 0.02325 0.02916 0.03084 0.03730 0.04215 0.04546 0.04907 0.05192 0.05554 0.05639 0.05988 0.06692 0.07239 0.07287 0.07861 0.08025 0.08726 0.09008 0.09213 0.09793 0.10394 0.10515 0.10741 0.10834 0.11415 0.11670 0.11978 0.12395 0.12790 0.13033 0.13295 0.13874 0.14203 0.14564 0.14977 0.15194 0.15563 0.16052 0.16155 0.16384 0.16709 0.17115 0.17525 0.17622 0.17774 0.18076 0.18193 0.18585 0.19062 0.19453 0.19744 0.19793 0.20289 0.20710 0.20978 0.21558 0.21727 0.21988 0.22407 0.22665 0.23005 0.23309 0.23618 0.24001 0.24266 0.24681 0.24795 0.25136 0.25649 0.25894 0.26165 0.26320 0.26983 0.27435 0.27742 0.28074 0.28792 0.28968 0.29385 0.29690 0.30136 0.30683 0.30831 0.31529 0.31924 0.32286 0.32803 0.33177 0.33966 0.34129 0.34504 0.34976 0.35174 0.35445 0.35749 0.35960 0.36361 0.37116 0.37318 0.37592 0.37878 0.38275 0.38680 0.38941 0.39409 0.39985 0.41419 0.41753 0.42168 0.42626 0.42844 0.43800 0.43998 0.44899 0.45369 0.45952 0.46377 0.46768 0.47256 0.48307 0.49870 0.50582 0.50888 0.51922 0.52025 0.52208 0.52605 0.52968 0.53158 0.54281 0.54961 0.57059 0.58023 0.58086 0.58624 0.59240 0.59497 0.60458 0.61003 0.61377 0.62199 0.62662 0.62805 0.63093 0.64372 0.65309 0.65814 0.66248 0.67585 0.68091 0.69003 0.69608 0.69737 0.70506 0.71139 0.71656 0.71751 0.73050 0.74123 0.75210 0.75596 0.76045 0.78710 0.80461 0.81113 0.81881 0.83110 0.83449 0.83612 0.83721 0.84096 0.84196 0.84668 0.84770 0.84895 0.85257 0.85930 0.86729 0.88266 0.88723 0.89789 0.90344 0.90578 0.92142 0.92445 0.93496 0.93964 0.95129 0.95359 0.96252 0.96529 0.97954 0.99874 1.00342 1.00681 1.01228 1.02205 1.02797 1.03201 1.04323 1.05709 1.06035 1.07273 1.08657 1.09477 1.11856 1.12851 1.14912 1.15603 1.16263 1.16740 1.17521 1.18006 1.18540 1.19009 1.19731 1.21563 1.21963 1.22461 1.23094 1.23925 1.25115 1.26036 1.28346 1.28591 1.28991 1.29140 1.31379 1.32397 1.36610 1.37446 1.40574 1.42125 1.42580 1.42816 1.42999 1.43220 1.43579 1.44992 1.46498 1.46907 1.47457 1.49011 1.50151 1.51637 1.53055 1.53666 1.54043 1.54832 1.55349 1.55616 1.56417 1.56805 1.57928 1.59359 1.60336 1.62120 1.62773 1.63877 1.64392 1.64952 1.65827 1.67686 1.69657 1.73107 1.73598 1.74180 1.74977 1.75187 1.77571 1.78345 1.80182 1.81187 1.82227 1.84513 1.84829 1.85239 1.86864 1.87448 1.87810 1.88987 1.90058 1.92636 1.93839 1.95218 1.96076 1.97052 1.99058 1.99187 1.99386 2.01257 2.02144 2.03754 2.04423 2.05430 2.07556 2.09857 2.13272 2.14060 2.15284 2.16735 2.20512 2.21585 2.22923 2.23826 2.25139 2.26364 2.27024 2.27965 2.28427 2.28717 2.30679 2.32015 2.32608 2.35176 2.36705 2.40322 2.41185 2.42048 2.44027 2.44524 2.44747 2.47884 2.53398 2.55256 2.57151 2.60195 2.61833 2.62880 2.64596 2.68264 2.69320 2.69410 2.70648 2.72267 2.72717 2.73408 2.74796 2.74964 2.75906 2.76365 2.76601 2.77763 2.78791 2.80738 2.83819 2.85158 2.86481 2.86641 2.88548 2.90065 2.91577 2.93249 2.94208 2.95488 2.97515 3.02291 3.04986 3.06700 3.07290 3.10064 3.12285 3.13096 3.14185 3.15341 3.17448 3.17927 3.21559 3.24500 3.26883 3.30997 3.32912 3.33446 3.33620 3.35887 3.37613 3.39159 3.45060 3.52249 3.53573 3.56798 3.61080 3.61882 3.63989 3.67132 3.70134 3.75557 3.75809 3.77441 3.77596 3.78012 3.78286 3.81054 3.85085 3.85911 3.87673 3.88726 3.90291 3.95763 3.95836 3.96249 3.96393 3.97940 3.98756 4.00792 4.02800 4.06585 4.08534 4.09697 4.10430 4.11304 4.12221 4.28416 4.68167 4.79577 4.81172 4.82870 4.84269 4.86186 4.86372 4.88652 4.96539 5.04807 5.06834 5.17565 5.26347 5.33403 5.74896 5.83318 6.30253 6.30974 6.32025 6.33795 6.43321 6.46618 6.46738 6.47787 6.69418 6.70651 6.76877 6.77523 9.76536 9.78622 23.39770 23.50683 23.82005 23.82892 23.84482 23.84615 23.88695 23.94584 23.97478 23.99995 24.03078 24.07163 24.10302 24.16929 25.81171 25.83328 26.10644 26.21022 26.60821 26.72440 35.58905 35.64982 49.99802 50.02038 66.77944 66.78337 66.78650 66.79458 215.75730 215.78152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.346951 0.351073 -0.181069 -0.158580 -0.171990 -0.178750 -0.399909 -0.457524 -0.333479 -0.235707 -0.491845 2.185560 -1.037318 0.092125 1.400406 1.195970 -0.207427 0.543877 -1.774646 -1.249447 -1.000125 0.287062 0.301926 -0.396575 0.216130 0.394853 0.396743 0.184054 0.183967 0.193694 -0.00000 -9.8323 -1.1909 0.1306 9.9051 -107.8483 -162.8706 -149.1158 8.4647 0.3598 -2.5461 32.0966 -22.9257 -9.1709 8.4647 0.3598 -2.5461 -553.4045 24.1288 2.7858 1.8247 -11.9575 5.1172 10.3320 6.6643 6.0383 4.9477 -12059.8039 -2384.5974 -384.1323 74.5735 -69.9162 58.1461 -27.4109 11.6416 -20.7387 -2751.0964 -2514.0031 -466.0376 -89.1422 6.7639 21.7562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Teflubenzuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.27179 RMSD=6.288e-09 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3344993557 -2.7579247101 -0.360490522 0 4.8452042448 2.614427579 0.1788500344 0 1.4592060297 -2.1372232611 -0.1937724016 0 5.7494935987 -0.1731327322 -0.1401047989 0 -4.096921964 1.8209158221 -1.3760168251 0 -4.2680576213 -2.0123494554 1.3826154272 0 -2.0314284345 -1.2419848397 -0.1596397032 0 -0.2169823356 2.4161041003 0.5897026429 0 0.2262046145 0.2122979712 0.0882642413 0 -1.9659975474 0.997318378 0.3115907054 0 1.6251986471 0.2056096733 0.0480365001 0 -4.1073078616 -0.0968354886 0.0058321674 0 2.2404636549 -1.0420619966 -0.1047377417 0 2.443607088 1.3348427926 0.1330321465 0 3.6178232927 -1.188044666 -0.1709419776 0 3.8254406762 1.1984013847 0.0701261726 0 -2.6169319634 -0.1806205161 0.0380862879 0 -0.5827575764 1.273252462 0.3422753243 0 4.4143458085 -0.0490406764 -0.0806691839 0 -4.808406346 0.8779475279 -0.7084817352 0 -4.890430753 -1.0562192145 0.655944104 0 -6.187311655 0.9152657242 -0.7910609385 0 -6.271765605 -1.0554996805 0.6172840132 0 -6.9164943152 -0.0617521678 -0.1171003662 0 2.0078178833 2.3137172795 0.2459004287 0 -0.2543783753 -0.6746644145 -0.0686629806 0 -2.5267014762 1.822464911 0.4930658959 0 -6.6669344174 1.6909931009 -1.3733678332 0 -6.8205083291 -1.8181188195 1.1542171602 0 -7.998133558 -0.0489186535 -0.1643337837 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3345,-2.7579,-.3605;4.8452,2.6144,.1789;1.4592,-2.1372,-.1938;5.7495,-.1731,-.1401;-4.0969,1.8209,-1.376;-4.2681,-2.0123,1.3826;-2.0314,-1.242,-.1596;-.217,2.4161,.5897;.2262,.2123,.0883;-1.966,.9973,.3116;1.6252,.2056,.048;-4.1073,-.0968,.0058;2.2405,-1.0421,-.1047;2.4436,1.3348,.133;3.6178,-1.188,-.1709;3.8254,1.1984,.0701;-2.6169,-.1806,.0381;-.5828,1.2733,.3423;4.4143,-.049,-.0807;-4.8084,.8779,-.7085;-4.8904,-1.0562,.6559;-6.1873,.9153,-.7911;-6.2718,-1.0555,.6173;-6.9165,-.0618,-.1171;2.0078,2.3137,.2459;-.2544,-.6747,-.0687;-2.5267,1.8225,.4931;-6.6669,1.691,-1.3734;-6.8205,-1.8181,1.1542;-7.9981,-.0489,-.1643; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Teflubenzuron CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1150 A 1006 A 1006 1492 1150 95 95 2244.4055820973 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0315905228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423456 0.000000 2.946248 5.846539 0.000000 2.954984 2.947874 4.718803 0.000000 9.648106 9.110922 6.923520 10.122036 0.000000 8.808989 10.291145 5.941560 10.298190 4.725808 0.000000 6.547019 7.891424 3.603768 7.854016 3.889370 2.823920 0.000000 6.956251 5.082703 4.914899 6.544891 4.390015 6.054017 4.151547 0.000000 5.089370 5.207071 2.668349 5.541429 4.839545 5.179073 2.696906 2.303175 0.000000 7.365447 7.001795 4.670414 7.816827 2.840277 3.937598 2.289283 2.269219 2.339205 0.000000 4.036055 4.023425 2.361121 4.145920 6.113903 6.436685 3.938221 2.928023 1.399588 3.686862 0.000000 8.858877 9.355659 5.932040 9.858177 2.363765 2.364438 2.376557 4.668019 4.345307 2.424020 5.740635 0.000000 2.719298 4.498334 1.348209 3.615187 7.069317 6.746445 4.276920 4.298860 2.380737 4.693263 1.399491 6.418713 0.000000 4.535392 2.721600 3.623684 3.643828 6.729934 7.603394 5.172199 2.907991 2.485756 4.426107 1.397206 6.706741 2.397390 0.000000 1.736110 4.010937 2.358196 2.361147 8.367995 8.079612 5.649521 5.317349 3.678481 6.015622 2.441470 7.803822 1.386656 2.799312 0.000000 4.012118 1.748390 4.098183 2.372189 8.077294 8.805468 6.349110 4.253698 3.731920 5.799957 2.413957 8.038051 2.749983 1.389978 2.407560 0.000000 7.424538 7.969667 4.527356 8.368326 2.862902 2.808773 1.228171 3.578689 2.870597 1.373339 4.259688 1.493078 4.935258 5.283436 6.319080 6.588391 0.000000 6.397162 5.593588 4.011023 6.513227 3.949913 5.045684 2.945672 1.225203 1.358148 1.410827 2.470123 3.796418 3.678462 3.034215 4.895534 4.417225 2.518758 0.000000 2.724468 2.710545 3.620242 1.342219 8.810014 9.021082 6.555712 5.289191 4.199686 6.477462 2.803704 8.522227 2.390070 2.417563 1.392813 1.387682 7.033511 5.186365 0.000000 9.845476 9.848600 6.974177 10.625303 1.356835 3.608113 3.536516 5.013221 5.140545 3.022265 6.512728 1.397135 7.330587 7.314957 8.692446 8.674805 2.545681 4.372238 9.290458 0.000000 9.435480 10.415558 6.496805 10.706144 3.610599 1.352621 2.978855 5.822589 5.302014 3.589973 6.664472 1.398694 7.171366 7.731670 8.549357 9.021802 2.513408 4.907227 9.388071 2.368414 0.000000 11.152857 11.204655 8.254918 12.003986 2.352043 4.120599 4.724806 6.309030 6.511572 4.363722 7.889424 2.446590 8.679261 8.690383 10.047345 10.053707 3.825711 5.729191 10.669100 1.381880 2.768118 0.000000 10.786434 11.715272 7.848303 12.077371 4.120311 2.348646 4.314956 6.979484 6.641595 4.779869 8.017262 2.444951 8.542807 9.050191 9.921836 10.360165 3.802459 6.153335 10.756072 2.763565 1.381876 2.423734 0.000000 11.572098 12.065947 8.629358 12.666499 3.616531 3.614996 5.025796 7.177939 7.150904 5.080632 8.547472 2.812094 9.209291 9.467024 10.594493 10.817218 4.304004 6.489182 11.330906 2.382604 2.385686 1.393016 1.393747 0.000000 5.612727 2.854064 4.506125 4.509275 6.335718 7.706724 5.396572 2.253535 2.759521 4.186697 2.151666 6.577474 3.382059 1.077426 3.876624 2.139761 5.258633 2.793374 3.388311 7.030874 7.688332 8.378013 8.946566 9.242184 0.000000 5.048063 6.073313 2.256347 6.025207 4.764686 4.472721 1.867628 3.160331 1.020925 2.422759 2.078776 3.896730 2.522007 3.370152 3.907424 4.491387 2.416016 2.017693 4.710471 4.853776 4.707826 6.184613 6.068320 6.690426 3.761237 0.000000 8.293648 7.420979 5.660242 8.536903 2.441120 4.304581 3.172093 2.386744 3.214809 1.013997 4.477784 2.533659 5.593635 5.007132 6.874537 6.396721 2.056088 2.025658 7.211785 2.746271 3.728347 3.983975 4.724787 4.815896 4.567744 3.422667 0.000000 11.910094 11.652959 9.059848 12.616005 2.573296 5.202384 5.618132 6.780952 7.199880 5.041734 8.543198 3.413241 9.403231 9.241107 10.747601 10.602653 4.679494 6.335231 11.291305 2.134770 3.849837 1.082069 3.414978 2.170853 8.846533 6.958410 4.543390 0.000000 11.296538 12.517494 8.394794 12.743084 5.202171 2.569999 4.999344 7.864724 7.410466 5.674767 8.754946 3.412193 9.180874 9.839097 10.540959 11.118043 4.647279 7.008949 11.440128 3.845384 2.134002 3.414152 1.082129 2.170319 9.789609 6.776207 5.668134 4.327371 0.000000 12.628184 13.121071 9.685203 13.748210 4.492651 4.490165 6.084817 8.197025 8.232362 6.140666 9.629040 3.894840 10.286824 10.537228 11.671680 11.891496 5.386618 7.549344 12.412761 3.365938 3.368282 2.145114 2.145805 1.082746 10.289286 7.769585 5.819864 2.502228 2.501089 0.000000 C14H6Cl2F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4076,2.779,.4376;4.9411,-2.5674,-.3011;1.5345,2.1503,.2644;5.8338,.2111,.1147;-3.9956,-1.8764,1.332;-4.2012,2.0544,-1.2833;-1.952,1.2394,.2171;-.1243,-2.3796,-.676;.3112,-.1935,-.0966;-1.8785,-.9808,-.3362;1.7103,-.1812,-.064;-4.0232,.0906,.0215;2.3205,1.0631,.1309;2.5337,-1.3025,-.1949;3.6975,1.2135,.1947;3.9152,-1.1615,-.1348;-2.5335,.183,-.0161;-.4941,-1.2485,-.3848;4.4989,.0826,.0583;-4.7154,-.9132,.7035;-4.8147,1.0692,-.5886;-6.0937,-.9605,.7924;-6.1958,1.0601,-.5423;-6.8314,.0369,.1588;2.102,-2.2787,-.3412;-.1727,.6847,.0954;-2.4362,-1.8016,-.5447;-6.5661,-1.7594,1.3486;-6.7513,1.8391,-1.0478;-7.9127,.0169,.2116; 0.4468767 0.0801808 0.0701397 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= 1006 RedAO= T EigKep= 1.08D-06 NBF= 1006 NBsUse= 1002 1.00D-06 EigRej= 9.03D-07 NBFU= 1002 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= 1092 1092 1092 1092 1092 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.27399660484 -2117.36273447532 -0.088737870484 -2117.36268406938 0.000050405937 -2117.36335190134 -0.000667831953 -2117.36345034329 -0.000098441949 -2117.36345384740 -0.000003504118 -2117.36345472895 -0.000000881546 -2117.36345478843 -0.000000059480 -2117.36345479649 -0.000000008059 -2117.36345479672 -0.000000000232 -2117.36345479679 -0.000000000071 -2117.36345479683 -0.000000000039 -2117.36345479697 -0.000000000141 -2117.36345480 13 2.110435785059e+03 -9.487037061595e+03 3.014848888433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321956708 LenY= 11320633058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.12083 7.13757 7.15108 7.17340 7.21109 7.21465 7.22785 7.23724 7.25027 7.26486 7.27849 7.28128 7.29284 7.30392 7.30931 7.31749 7.33070 7.33948 7.34462 7.35341 7.36657 7.40944 7.42148 7.44229 7.44810 7.47789 7.51023 7.51568 7.52080 7.52560 7.56272 7.57703 7.58099 7.58341 7.59689 7.60523 7.61499 7.63146 7.65771 7.67669 7.71982 7.72545 7.72606 7.73472 7.74550 7.75041 7.81281 7.82703 7.91458 7.92578 7.96065 7.96337 7.97824 8.05194 8.06277 8.07498 8.13334 8.16426 8.20373 8.20863 8.24171 8.28574 8.32177 8.33013 8.33565 8.35906 8.40244 8.48008 8.48796 8.51594 8.77271 8.85522 8.87329 8.99069 9.34977 9.35797 10.03253 10.14726 10.32210 10.34137 10.55646 10.64421 10.77256 10.82885 11.10044 11.26230 11.39248 11.49324 14.37842 14.40126 14.46919 14.49202 14.64606 14.65990 14.83895 14.86439 15.07211 15.09267 19.30535 19.32375 19.32471 19.33470 19.34297 19.35751 19.35844 19.36904 19.37508 19.37717 19.38026 19.38789 19.47211 19.48513 19.48935 19.49083 19.71980 19.73198 19.74736 19.75100 23.97997 24.08654 24.89202 24.93301 24.97319 24.99731 25.09788 25.17272 25.33865 25.36298 25.36582 25.42752 25.74701 25.79023 26.01281 26.14456 26.95107 27.25715 28.15942 28.28510 36.10986 36.16723 50.42446 50.45668 67.00645 67.02175 67.02298 67.02744 216.03987 216.16762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H -0.215913 -0.248037 -0.577112 -0.525497 -0.568993 -0.581130 -0.826440 -0.843867 -1.041327 -0.834638 0.572705 1.536473 -0.110442 -0.121618 1.553194 0.992564 0.839157 1.460830 -1.079457 -0.073320 -0.297482 -0.214694 -0.165664 -0.037822 0.199555 0.407023 0.288458 0.174886 0.173537 0.165071 -0.00000 -9.6725 -1.0573 0.1532 9.7314 -108.2289 -161.9264 -148.2118 8.5447 0.3773 -2.7397 31.2268 -22.4707 -8.7561 8.5447 0.3773 -2.7397 -535.6618 25.0221 2.7999 0.0477 -10.8012 5.1835 10.1860 6.6570 6.0803 5.2378 -12066.6204 -2376.1168 -380.9243 80.0423 -66.7543 58.0360 -29.1919 11.7654 -21.4090 -2748.7071 -2502.8220 -462.9246 -90.3346 6.5331 21.8512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Teflubenzuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.3634548 RMSD=1.483e-09 Dipole=-3.8077944,0.3951156,-0.0534179 Quadrupole=23.2753628,-16.9023768,-6.372986,-6.1746768,-0.2113879,-1.622338 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3344993557 -2.7579247101 -0.360490522 0 4.8452042448 2.614427579 0.1788500344 0 1.4592060297 -2.1372232611 -0.1937724016 0 5.7494935987 -0.1731327322 -0.1401047989 0 -4.096921964 1.8209158221 -1.3760168251 0 -4.2680576213 -2.0123494554 1.3826154272 0 -2.0314284345 -1.2419848397 -0.1596397032 0 -0.2169823356 2.4161041003 0.5897026429 0 0.2262046145 0.2122979712 0.0882642413 0 -1.9659975474 0.997318378 0.3115907054 0 1.6251986471 0.2056096733 0.0480365001 0 -4.1073078616 -0.0968354886 0.0058321674 0 2.2404636549 -1.0420619966 -0.1047377417 0 2.443607088 1.3348427926 0.1330321465 0 3.6178232927 -1.188044666 -0.1709419776 0 3.8254406762 1.1984013847 0.0701261726 0 -2.6169319634 -0.1806205161 0.0380862879 0 -0.5827575764 1.273252462 0.3422753243 0 4.4143458085 -0.0490406764 -0.0806691839 0 -4.808406346 0.8779475279 -0.7084817352 0 -4.890430753 -1.0562192145 0.655944104 0 -6.187311655 0.9152657242 -0.7910609385 0 -6.271765605 -1.0554996805 0.6172840132 0 -6.9164943152 -0.0617521678 -0.1171003662 0 2.0078178833 2.3137172795 0.2459004287 0 -0.2543783753 -0.6746644145 -0.0686629806 0 -2.5267014762 1.822464911 0.4930658959 0 -6.6669344174 1.6909931009 -1.3733678332 0 -6.8205083291 -1.8181188195 1.1542171602 0 -7.998133558 -0.0489186535 -0.1643337837