Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Noviflumuron CONF3 water EM64L-G16RevC.01 2-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 131 131 784 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H7Cl2F9N2O3)] C1[X(C17H7Cl2F9N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 522.0851287999997 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3077,-1.9079,1.3465;2.3458,1.8453,-2.5117;6.4949,1.3863,.8216;4.0377,2.1007,.0185;4.0052,.6092,1.5487;6.0014,-1.298,1.4666;7.6083,-.904,.0991;5.7553,-1.7229,-.6307;-.5333,-1.5206,1.206;-6.1686,-.117,2.5244;-6.4797,-.3069,-2.1346;3.5776,-.0087,-.5594;-2.5627,1.9684,-1.5374;-4.1492,-1.102,.7153;-1.9836,.1193,-.3245;-4.2059,.769,-.5803;5.7938,.5597,-.0181;4.3091,.8037,.2533;2.2116,.0675,-.4991;-.5995,.1542,-.4385;6.2836,-.8655,.2395;1.5037,-.7664,.3587;1.5016,.9001,-1.3492;.1258,-.7111,.3788;.1174,.9504,-1.3264;-2.8557,1.006,-.8579;-6.2676,-.1953,.1921;-4.7797,-.2383,.1354;-6.916,-.1637,1.4209;-7.0722,-.2432,-.9388;-8.2889,-.1515,1.5371;-8.4492,-.2498,-.8723;-9.0482,-.1974,.377;6.0106,.8219,-1.0578;-.3903,1.6087,-2.0106;-2.3919,-.6089,.2573;-4.8161,1.4711,-.9817;-8.7535,-.1068,2.5124;-9.0383,-.2977,-1.7776;-10.1269,-.1944,.4484; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470797/Gau-12365.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470797/" 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 Noviflumuron CONF3 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 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.7102 1.7197 1.3712 1.3457 1.3448 1.3314 1.3327 1.3309 1.3319 1.3336 1.336 1.3622 1.3695 1.214 1.2165 1.3893 1.3532 1.0176 1.3987 1.3623 1.0131 1.5289 1.5289 1.0939 1.3901 1.3856 1.3939 1.3915 1.3792 1.3853 1.0767 1.4896 1.3897 1.3887 1.3779 1.3786 1.3872 1.0813 1.3865 1.0812 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 118.4377 126.3888 117.6829 115.8335 129.5071 112.6611 117.8309 106.9543 107.1597 109.6468 115.4666 108.8366 108.6672 105.1822 111.2497 108.5868 111.5337 111.5539 108.6867 120.1092 121.1673 118.5687 117.0512 125.452 117.4675 107.3616 108.0146 112.9698 107.8806 109.1229 111.2959 121.1638 119.2085 119.58 119.5701 118.7917 121.5807 118.9424 118.6272 122.4295 120.3 120.8208 118.8777 125.7699 118.5859 115.6437 120.0217 123.1419 116.7768 123.8544 121.3357 114.7937 118.0972 119.2296 122.6595 118.2667 119.0713 122.6531 118.3324 120.3022 121.3654 118.3499 120.2665 121.3833 121.214 119.3986 119.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 40 -59.1916 57.9071 -178.6999 -91.823 92.7646 168.8622 -13.1654 -7.4346 170.5378 0.9318 -178.8201 177.2884 -2.4635 179.1693 -1.0599 -1.1771 178.5936 3.1668 -178.2833 -176.4718 2.0782 59.2151 -56.2464 -179.6273 178.3474 62.8859 -60.495 -59.1695 -174.631 61.988 64.743 -54.5969 -173.5398 -54.276 -173.6159 67.4412 -176.8492 63.8109 -55.132 -0.4143 -177.8829 175.1163 -2.3523 0.5759 177.7848 -174.9055 2.3035 0.4887 -179.8592 -177.6498 2.0023 179.9807 -0.4692 -2.0545 177.4956 2.3444 -177.3088 179.8628 0.2096 177.1673 -2.3915 -0.0628 -179.6216 55.0384 -123.5517 -122.0605 59.3494 2.744 -178.6118 -179.9769 -1.3327 -1.2305 177.6698 -178.4169 0.4833 179.8437 -0.1425 1.2142 -178.772 179.3286 -0.5077 0.4368 -179.3995 -0.2199 179.6512 179.7662 -0.3627 -0.5755 179.5533 179.2589 -0.6123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 817 A 784 A 1278 817 3885.9145506232 40 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= 784 RedAO= T EigKep= 1.03D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 8.03D-07 NBFU= 781 Berny optimization. local minimum Step number 17 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00339 0.00405 0.00506 0.01373 0.01752 0.01811 0.01975 0.02076 0.02105 0.02133 0.02212 0.02237 0.02241 0.02247 0.02263 0.02270 0.02279 0.02286 0.02291 0.02296 0.02317 0.02319 0.02331 0.02334 0.02414 0.02528 0.02848 0.03678 0.04443 0.05096 0.05294 0.05810 0.08327 0.08850 0.09389 0.09766 0.10265 0.15755 0.15873 0.16000 0.16000 0.16047 0.16098 0.17164 0.18043 0.21395 0.21533 0.21827 0.22809 0.23115 0.23223 0.23469 0.23811 0.24007 0.24205 0.24909 0.24949 0.24972 0.24984 0.24996 0.25000 0.25009 0.25037 0.25082 0.25314 0.26860 0.27576 0.27746 0.28819 0.29790 0.30037 0.31334 0.33898 0.34333 0.34446 0.35364 0.35838 0.35854 0.35897 0.37225 0.38454 0.41921 0.42287 0.43258 0.44197 0.44432 0.44796 0.45407 0.45642 0.47335 0.47508 0.47957 0.48156 0.48471 0.48997 0.49384 0.50105 0.50546 0.50655 0.52458 0.54075 0.54722 0.55125 0.56525 0.56900 0.58116 0.58887 0.59199 0.59339 0.61861 0.63879 0.96619 0.98563 -1.15707529e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.28170 3.30546 2.61145 2.57668 2.57415 2.54133 2.54475 2.53543 2.54866 2.55568 2.56412 2.58635 2.63262 2.31364 2.32065 2.63886 2.57022 1.92966 2.66384 2.59676 1.91557 2.90516 2.90514 2.06195 2.64529 2.63379 2.64488 2.63862 2.61817 2.62649 2.03555 2.82197 2.64427 2.64135 2.61131 2.61118 2.63350 2.04492 2.63227 2.04484 2.04604 2.07760 2.22012 2.05173 2.01116 2.26144 1.95843 2.06289 1.87391 1.87525 1.91536 2.01278 1.89648 1.88886 1.83149 1.95247 1.88706 1.95389 1.94119 1.89664 2.09059 2.11318 2.07401 2.03514 2.19047 2.05732 1.87590 1.88806 1.96732 1.88345 1.90425 1.94194 2.12278 2.08026 2.07964 2.09611 2.06543 2.12108 2.06377 2.08223 2.13709 2.09580 2.09583 2.09148 2.19904 2.07262 2.01151 2.10455 2.15808 2.01931 2.14832 2.11716 2.01764 2.06913 2.06437 2.14934 2.06417 2.06454 2.15428 2.06922 2.08541 2.12855 2.06541 2.08677 2.13100 2.10869 2.08707 2.08742 -1.09006 0.96008 3.11098 -1.62126 1.63325 3.06590 -0.10081 -0.05439 3.06208 -0.00767 3.13890 3.11305 -0.02356 3.11419 -0.03199 0.00474 -3.14145 0.06329 -3.09018 -3.11205 0.01766 1.02648 -0.97557 -3.13407 3.11567 1.11362 -1.04489 -1.04403 -3.04608 1.07860 1.13318 -0.94934 -3.02548 -0.95527 -3.03779 1.16926 -3.08286 1.11781 -0.95833 0.02369 -3.08350 3.05490 -0.05230 -0.02131 3.08342 -3.05103 0.05369 0.01368 3.14018 -3.10478 0.02171 -3.13727 -0.00903 -0.02108 3.10716 0.03360 -3.09274 -3.14154 0.01531 3.08882 -0.03945 -0.01654 3.13838 0.76986 -2.36008 -2.31577 0.83748 0.07428 -3.09598 -3.11901 -0.00608 -0.03945 3.08000 -3.12758 -0.00813 3.12757 -0.01241 0.01457 -3.12541 3.13252 -0.00583 0.01308 -3.12527 -0.00923 3.13327 3.13071 -0.00997 -0.00398 3.13670 3.13427 -0.00823 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 -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 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00002 0.00011 -0.00008 0.00005 0.00001 -0.00010 0.00007 -0.00004 0.00002 0.00005 -0.00004 -0.00001 0.00006 0.00009 0.00005 0.00007 0.00011 0.00007 0.00006 0.00009 0.00006 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00006 -0.00007 -0.00006 -0.00002 -0.00001 -0.00005 -0.00004 0.00002 -0.00000 0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00008 0.00005 0.00003 0.00004 -0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00004 -0.00000 0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00011 0.00009 0.00013 -0.00001 0.00004 -0.00033 -0.00035 -0.00010 -0.00012 0.00009 0.00019 -0.00013 -0.00003 0.00018 0.00009 0.00011 0.00001 -0.00011 -0.00009 -0.00003 -0.00001 0.00007 0.00009 0.00006 0.00007 0.00010 0.00006 0.00007 0.00010 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00005 0.00002 -0.00002 0.00006 0.00003 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00007 -0.00009 -0.00011 -0.00013 -0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 3.28172 3.30545 2.61146 2.57672 2.57414 2.54135 2.54476 2.53544 2.54867 2.55564 2.56409 2.58636 2.63262 2.31364 2.32065 2.63885 2.57021 1.92967 2.66384 2.59678 1.91556 2.90515 2.90514 2.06195 2.64528 2.63379 2.64487 2.63860 2.61815 2.62648 2.03556 2.82197 2.64427 2.64134 2.61131 2.61118 2.63349 2.04492 2.63226 2.04484 2.04604 2.07761 2.22004 2.05178 2.01119 2.26148 1.95843 2.06286 1.87393 1.87525 1.91535 2.01277 1.89648 1.88886 1.83147 1.95247 1.88704 1.95391 1.94121 1.89663 2.09059 2.11317 2.07401 2.03518 2.19041 2.05734 1.87589 1.88805 1.96734 1.88345 1.90425 1.94194 2.12279 2.08025 2.07964 2.09611 2.06544 2.12107 2.06379 2.08223 2.13708 2.09579 2.09582 2.09150 2.19900 2.07262 2.01155 2.10454 2.15807 2.01933 2.14832 2.11717 2.01763 2.06914 2.06439 2.14932 2.06417 2.06454 2.15426 2.06923 2.08541 2.12855 2.06541 2.08676 2.13101 2.10870 2.08707 2.08742 -1.08995 0.96017 3.11111 -1.62127 1.63329 3.06557 -0.10115 -0.05450 3.06197 -0.00758 3.13909 3.11291 -0.02359 3.11438 -0.03190 0.00484 -3.14144 0.06318 -3.09027 -3.11208 0.01765 1.02655 -0.97547 -3.13402 3.11574 1.11372 -1.04483 -1.04396 -3.04599 1.07865 1.13317 -0.94935 -3.02549 -0.95529 -3.03781 1.16924 -3.08287 1.11780 -0.95834 0.02370 -3.08351 3.05486 -0.05235 -0.02129 3.08340 -3.05097 0.05372 0.01368 3.14017 -3.10477 0.02172 -3.13728 -0.00906 -0.02111 3.10712 0.03362 -3.09272 -3.14151 0.01534 3.08880 -0.03946 -0.01652 3.13841 0.76979 -2.36017 -2.31588 0.83735 0.07425 -3.09601 -3.11901 -0.00608 -0.03943 3.08002 -3.12759 -0.00815 3.12758 -0.01241 0.01458 -3.12541 3.13253 -0.00582 0.01309 -3.12526 -0.00924 3.13327 3.13071 -0.00997 -0.00398 3.13670 3.13428 -0.00823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001784 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.834560e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.7366 1.7492 1.3819 1.3635 1.3622 1.3448 1.3466 1.3417 1.3487 1.3524 1.3569 1.3686 1.3931 1.2243 1.228 1.3964 1.3601 1.0211 1.4096 1.3741 1.0137 1.5373 1.5373 1.0911 1.3998 1.3937 1.3996 1.3963 1.3855 1.3899 1.0772 1.4933 1.3993 1.3977 1.3818 1.3818 1.3936 1.0821 1.3929 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 119.0379 127.2033 117.5555 115.2311 129.571 112.21 118.195 107.3674 107.444 109.742 115.3235 108.6605 108.2238 104.9369 111.8681 108.1207 111.9497 111.2217 108.6693 119.7817 121.0764 118.8318 116.6048 125.5045 117.8758 107.4814 108.1777 112.719 107.914 109.1053 111.2649 121.6265 119.1902 119.1545 120.098 118.3405 121.5289 118.2453 119.3027 122.4464 120.0804 120.0822 119.8329 125.996 118.7526 115.2509 120.5821 123.6489 115.6977 123.0895 121.3045 115.6024 118.5524 118.2798 123.1482 118.268 118.2892 123.4311 118.5577 119.4853 121.9569 118.3393 119.563 122.0975 120.8189 119.5805 119.6006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 -62.4557 55.0084 178.2459 -92.8914 93.5785 175.6632 -5.7757 -3.1166 175.4445 -0.4395 179.8458 178.3646 -1.3501 178.4302 -1.8331 0.2713 -179.992 3.6264 -177.0544 -178.3075 1.0116 58.8132 -55.8958 -179.5692 178.5146 63.8056 -59.8678 -59.8186 -174.5276 61.799 64.9265 -54.3931 -173.347 -54.7328 -174.0523 66.9937 -176.6346 64.0458 -54.9081 1.3575 -176.6716 175.0326 -2.9964 -1.2209 176.6668 -174.8112 3.0764 0.784 179.9189 -177.8909 1.244 -179.7521 -0.5176 -1.2075 178.027 1.9254 -177.2007 -179.9969 0.8769 176.9762 -2.2602 -0.9474 179.8161 44.1098 -135.2226 -132.6837 47.9839 4.2558 -177.3867 -178.7061 -0.3486 -2.2603 176.4707 -179.197 -0.466 179.1965 -0.7112 0.8348 -179.073 179.48 -0.3338 0.7493 -179.0646 -0.5288 179.5233 179.3766 -0.5713 -0.2283 179.7196 179.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478805156 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 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13.614131 11.336932 8.562916 15.442195 10.767834 10.631377 9.419738 9.266580 6.343923 3.413965 4.682187 3.849610 2.134387 3.414566 1.082085 2.170943 15.179454 8.868423 6.974724 4.542641 4.327149 0.000000 12.580077 13.100022 16.877514 14.614100 14.315614 16.154603 17.761305 15.916494 9.670875 4.488749 4.491972 13.812993 8.209629 6.082460 8.237091 6.148929 16.056744 14.604828 12.430468 9.631022 16.422657 11.668302 11.898907 10.283795 10.545306 7.557215 3.896443 5.388264 3.368450 3.366075 2.145705 2.145335 1.082718 16.368870 10.299568 7.769179 5.833882 2.500942 2.502858 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4006,-2.2721,-.5618;2.4708,3.1722,-.145;6.7308,.1867,1.4569;4.3203,1.3931,1.5916;4.1732,-.7612,1.4947;6.0303,-2.0611,-.1093;7.6809,-.8421,-.8161;5.7533,-.7394,-1.8154;-.4737,-1.8714,-.3129;-6.1158,-2.2124,1.4317;-6.3988,1.5714,-1.3883;3.705,.4388,-.3663;-2.5076,2.5479,.3913;-4.0144,-1.2756,-.1815;-1.8864,.3679,-.0184;-4.1335,.9759,.213;5.9641,.3023,.313;4.4904,.3341,.7497;2.3196,.4484,-.2196;-.4956,.4762,-.0827;6.3489,-.8581,-.619;1.6028,-.7508,-.3072;1.6151,1.6468,-.1196;.2199,-.7178,-.2289;.2276,1.6699,-.0417;-2.7799,1.3693,.2022;-6.1787,-.3166,.0181;-4.6864,-.264,.0002;-6.847,-1.333,.7098;-6.9936,.575,-.6852;-8.2227,-1.463,.7183;-8.3716,.4796,-.7224;-8.9827,-.5495,-.0099;6.1981,1.2395,-.1944;-.2891,2.6117,.0379;-2.2935,-.5618,-.1305;-4.758,1.7565,.3808;-8.6786,-2.2633,1.2862;-8.941,1.196,-1.2999;-10.0615,-.6406,-.0211; 0.3197108 0.0380164 0.0356273 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= 751 751 751 751 751 MxSgAt= 40 MxSgA2= 40. 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= 784 RedAO= T EigKep= 1.14D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 6.93D-07 NBFU= 781 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= 755 755 755 755 755 MxSgAt= 40 MxSgA2= 40. 1 -3.86252083e+00 9.94176724e-01 -3.53979543e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 9 9 9 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006353502 -0.010169590 0.008605771 0.006174143 0.008740996 -0.010893882 0.005447027 0.006135130 0.005429407 -0.000910252 0.014369767 -0.001672555 -0.001339600 -0.001471189 0.014150933 -0.003631610 -0.002868418 0.012289313 0.013406007 0.000470487 -0.001742550 -0.005176705 -0.007042983 -0.008388232 -0.009216005 -0.007723422 0.007863473 0.007879466 0.000851004 0.013391901 0.006880659 -0.000321423 -0.013555817 0.010892715 -0.007229228 -0.006550560 0.004290584 0.013983790 -0.009556894 0.009175809 -0.012160104 0.007693252 -0.000315668 -0.003500707 0.002140756 -0.003522716 0.003178062 -0.002254014 -0.000335242 0.000878859 -0.005514510 0.003120827 -0.005255073 -0.005883331 -0.008912025 0.001720986 0.001243635 0.002558811 0.000255184 -0.001135873 -0.003041417 0.003689484 -0.002855700 -0.001822747 0.001417873 -0.002736199 -0.004643050 -0.003147696 0.002312606 0.002570680 0.004479134 -0.003434868 -0.001610849 0.003688721 -0.003066577 -0.001303293 -0.005044172 0.003244932 0.002394217 -0.000951913 -0.000298344 -0.009220736 0.005155545 -0.002178093 -0.006335623 -0.000285088 -0.006803303 -0.005491723 0.001130236 0.007551164 -0.002477897 0.000010987 0.004392918 -0.003043073 -0.000216726 -0.003958548 -0.005228000 0.000035063 0.000289706 -0.000705938 -0.001264070 0.001232243 -0.001339733 -0.000360128 0.000467846 -0.001114649 -0.001312769 0.001228335 -0.000528644 0.000237632 -0.001007752 0.000839255 0.000003514 0.001142580 0.000652438 -0.000078764 -0.001299416 -0.001368947 -0.000028993 0.000116247 0.014369767 0.005605047 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2806.85724776579 -2806.85725025649 -0.000002490709 -2806.85725023634 0.000000020151 -2806.85725028452 -0.000000048180 -2806.85725028530 -0.000000000774 -2806.85725028572 -0.000000000418 -2806.85725028572 0.000000000001 -2806.85725028571 0.000000000007 -2806.85725029 8 2.798532263892e+03 -1.435119265569e+04 4.886991553268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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) PT176617.500S Tue Sep 3 01:08:38 2024 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 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.333719 0.397318 -0.128381 -0.086242 -0.074737 -0.094256 -0.123934 -0.078589 -0.159563 -0.169163 -0.164967 0.081334 -0.448215 -0.387188 -0.315807 -0.217462 -0.238648 -0.254374 -1.818357 -0.074108 0.462319 1.477750 0.050599 -0.403865 0.150834 0.544529 1.960818 -0.287188 -0.815472 -1.143907 0.260957 0.275117 -0.376707 0.318705 0.208198 0.385473 0.402628 0.180667 0.180614 0.189553 -0.00000 -101.58140 -101.57313 -24.73899 -24.73750 -24.73687 -24.72654 -24.72531 -24.72473 -24.71664 -24.71393 -24.71076 -19.21298 -19.14025 -19.12627 -14.38361 -14.37904 -10.45896 -10.43628 -10.34397 -10.32995 -10.31677 -10.29600 -10.29051 -10.28957 -10.28295 -10.27388 -10.26739 -10.26473 -10.22263 -10.20893 -10.20403 -10.19518 -10.19467 -9.49595 -9.48779 -7.26108 -7.25269 -7.25059 -7.25000 -7.24252 -7.24201 -1.34779 -1.31247 -1.26612 -1.26086 -1.25729 -1.25327 -1.25086 -1.25022 -1.24072 -1.13146 -1.10314 -1.08036 -0.98224 -0.95738 -0.93104 -0.90056 -0.89514 -0.85212 -0.84432 -0.80245 -0.78781 -0.77614 -0.76401 -0.74414 -0.71181 -0.69313 -0.67728 -0.65425 -0.65324 -0.64443 -0.63519 -0.63148 -0.63096 -0.62054 -0.60718 -0.60242 -0.59589 -0.58717 -0.57736 -0.56590 -0.55661 -0.55056 -0.54060 -0.53683 -0.52340 -0.51225 -0.51156 -0.50474 -0.50073 -0.50012 -0.49581 -0.49060 -0.48693 -0.48575 -0.48261 -0.47839 -0.47727 -0.47280 -0.46837 -0.46425 -0.46216 -0.45976 -0.45937 -0.45683 -0.44608 -0.44331 -0.43988 -0.43722 -0.43514 -0.41492 -0.41267 -0.41069 -0.40081 -0.39659 -0.39015 -0.38861 -0.38458 -0.37791 -0.37138 -0.37036 -0.34400 -0.33468 -0.32253 -0.31982 -0.31446 -0.30757 -0.28267 -0.27025 -0.26960 -0.25487 -0.07711 -0.04962 -0.04229 -0.03272 -0.02672 -0.01045 -0.00324 -0.00016 0.00745 0.01224 0.01816 0.02216 0.02403 0.03043 0.03599 0.03699 0.04100 0.04274 0.04661 0.04764 0.04963 0.05607 0.05690 0.06049 0.06458 0.06674 0.07069 0.07306 0.07868 0.08021 0.08251 0.08571 0.08943 0.09109 0.09456 0.09878 0.10113 0.10320 0.10774 0.10938 0.11247 0.11472 0.11822 0.11956 0.12052 0.12282 0.12660 0.12983 0.13132 0.13431 0.13772 0.14160 0.14285 0.14664 0.14736 0.14946 0.15299 0.15720 0.15906 0.15959 0.16160 0.16439 0.16853 0.17327 0.17410 0.17442 0.17830 0.18134 0.18241 0.18535 0.18857 0.18873 0.19138 0.19364 0.19700 0.19889 0.20123 0.20386 0.20752 0.20865 0.21286 0.21625 0.22014 0.22291 0.22417 0.22622 0.23209 0.23344 0.23422 0.23557 0.23940 0.24407 0.24578 0.24635 0.24789 0.25142 0.25521 0.25757 0.25964 0.26237 0.26486 0.26595 0.26986 0.27099 0.27301 0.27390 0.27978 0.28133 0.28668 0.28942 0.29238 0.29363 0.29565 0.30050 0.30227 0.30692 0.30979 0.31267 0.31568 0.31654 0.31969 0.32299 0.32386 0.32863 0.33021 0.33443 0.33720 0.34027 0.34329 0.34562 0.34716 0.34973 0.35158 0.35610 0.35717 0.36068 0.36583 0.36764 0.36976 0.37096 0.37470 0.37748 0.38111 0.38306 0.38369 0.38673 0.38888 0.39300 0.39760 0.40286 0.40989 0.41581 0.41784 0.41998 0.42582 0.42657 0.43262 0.43758 0.44061 0.44731 0.44978 0.45430 0.45804 0.46067 0.46515 0.46986 0.47511 0.47693 0.48278 0.48683 0.48834 0.49458 0.49862 0.50476 0.50851 0.51254 0.52068 0.52374 0.52636 0.53088 0.53785 0.54996 0.55141 0.55521 0.56124 0.57053 0.57457 0.58292 0.58490 0.59031 0.59396 0.59949 0.60519 0.61028 0.61493 0.61901 0.62312 0.62734 0.63187 0.63839 0.64393 0.65114 0.65657 0.66155 0.66666 0.67285 0.67696 0.68137 0.68762 0.69688 0.70053 0.70161 0.70791 0.71043 0.71525 0.71671 0.72037 0.72209 0.73270 0.74238 0.75235 0.75677 0.76008 0.76069 0.76568 0.77940 0.80036 0.80458 0.81636 0.81902 0.83023 0.83289 0.83773 0.84197 0.85002 0.85229 0.85687 0.86397 0.87230 0.87580 0.87756 0.89022 0.89627 0.90458 0.90772 0.91496 0.91973 0.92288 0.93089 0.93574 0.94519 0.95284 0.96119 0.96617 0.96913 0.98330 0.99083 1.00186 1.00409 1.00836 1.01443 1.01775 1.02659 1.02958 1.03982 1.04213 1.04863 1.05633 1.05927 1.06432 1.08214 1.08993 1.09579 1.11048 1.12136 1.13757 1.14225 1.15462 1.16195 1.16722 1.17437 1.17946 1.18630 1.18955 1.19490 1.20377 1.20961 1.21627 1.22460 1.23874 1.24076 1.24928 1.25717 1.26034 1.27899 1.28105 1.29055 1.29130 1.30454 1.31379 1.32321 1.33588 1.34920 1.36361 1.37814 1.37924 1.38474 1.39273 1.40508 1.41095 1.41348 1.41584 1.42658 1.42764 1.43043 1.43242 1.43479 1.43604 1.44473 1.44778 1.45378 1.46183 1.46747 1.47559 1.47753 1.49073 1.49419 1.49841 1.51321 1.51546 1.52331 1.52707 1.53262 1.53715 1.53964 1.54767 1.54920 1.55637 1.55968 1.56459 1.56580 1.57303 1.57457 1.58554 1.59363 1.59944 1.61303 1.62584 1.63324 1.63931 1.64135 1.64484 1.64984 1.65505 1.66703 1.67705 1.69845 1.71416 1.72763 1.73690 1.74416 1.74668 1.75580 1.76625 1.77208 1.77409 1.78384 1.78803 1.79602 1.81390 1.82183 1.82655 1.84173 1.84480 1.85713 1.86237 1.87422 1.88166 1.88768 1.89283 1.90093 1.90661 1.92590 1.93818 1.94206 1.95381 1.96070 1.97107 1.98266 1.99210 1.99336 2.00261 2.01298 2.01959 2.02726 2.03870 2.04272 2.05289 2.07031 2.07657 2.09070 2.10433 2.11659 2.13843 2.14518 2.15710 2.16466 2.16772 2.20561 2.21668 2.23598 2.24199 2.25935 2.26818 2.27507 2.27792 2.28215 2.28737 2.29427 2.30811 2.31921 2.32080 2.33191 2.36554 2.37203 2.40232 2.41340 2.44074 2.44640 2.44818 2.47623 2.49053 2.50550 2.53412 2.55999 2.58959 2.61197 2.62642 2.64808 2.65054 2.68253 2.69304 2.69480 2.70836 2.72279 2.73318 2.73431 2.74888 2.75357 2.75916 2.76341 2.76725 2.77788 2.78569 2.78741 2.81176 2.82121 2.83864 2.85769 2.86489 2.86564 2.87609 2.88733 2.90220 2.90962 2.91395 2.91822 2.93144 2.93338 2.94279 2.94542 2.96430 2.98515 3.01161 3.05231 3.06830 3.07418 3.07689 3.09189 3.10024 3.10219 3.12708 3.15512 3.16170 3.16697 3.17506 3.21143 3.22767 3.26573 3.29113 3.30977 3.31460 3.33440 3.33613 3.34366 3.37414 3.37698 3.39270 3.45346 3.51535 3.52701 3.53763 3.55809 3.57042 3.60827 3.61911 3.64313 3.66010 3.69039 3.70320 3.72886 3.73450 3.73648 3.75208 3.75489 3.75657 3.75840 3.76553 3.77399 3.77585 3.77701 3.78176 3.78345 3.78689 3.79500 3.82143 3.83002 3.85254 3.85493 3.86005 3.87427 3.87602 3.88958 3.89248 3.90441 3.93597 3.95743 3.95845 3.96039 3.96346 3.98156 3.99450 4.00344 4.02172 4.02697 4.04811 4.06264 4.09314 4.09699 4.10024 4.10478 4.11348 4.12235 4.16893 4.18805 4.19777 4.25588 4.28560 4.58596 4.68215 4.75353 4.80709 4.81289 4.83318 4.83657 4.84897 4.86354 4.88676 4.91449 4.91874 4.93537 4.96628 5.05060 5.06719 5.16347 5.17853 5.26655 5.32703 5.37422 5.74550 5.75577 5.83282 6.29380 6.30261 6.30944 6.31927 6.33633 6.33791 6.34531 6.35469 6.35950 6.37927 6.38064 6.40272 6.41280 6.43175 6.45186 6.46681 6.47239 6.48666 6.49453 6.59273 6.61609 6.70701 6.73639 6.74806 6.75088 6.77126 6.77397 9.80226 9.82321 23.43317 23.47387 23.50761 23.57621 23.70682 23.82389 23.82771 23.84381 23.84594 23.90505 23.94734 23.98056 24.00260 24.02857 24.07178 24.10395 24.16932 25.87879 25.88527 26.26203 26.33934 26.63669 26.83966 35.58965 35.65111 49.92367 49.99841 50.02068 66.73716 66.73894 66.77176 66.77406 66.78480 66.78668 66.79448 66.80054 66.82437 215.80058 215.82572 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 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.376086 0.418646 -0.133077 -0.092701 -0.081440 -0.093615 -0.126048 -0.078550 -0.168013 -0.177407 -0.172826 0.068315 -0.448253 -0.399061 -0.340115 -0.231502 -0.206674 -0.236223 -1.745959 -0.225505 0.437659 1.304111 0.296120 -0.458548 0.152832 0.559157 2.259407 -0.271176 -1.034997 -1.240933 0.300856 0.296157 -0.395789 0.319036 0.213539 0.396762 0.397743 0.184103 0.184040 0.193844 -0.00000 -4.14289459e+00 9.09589029e-01 -5.19916094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5302 2.3119 -1.3215 10.8617 -116.1678 -213.3480 -202.8731 7.7727 -9.5624 -2.7223 61.2951 -35.8850 -25.4101 7.7727 -9.5624 -2.7223 -892.6762 -43.6455 3.0252 79.9806 63.5922 -36.4212 28.8335 -11.6183 -2.5074 1.9321 -20353.3610 -2877.9040 -820.2331 654.5155 -270.5782 -43.5228 -12.7192 6.2690 -4.5100 -5233.5821 -5118.0569 -616.3614 -167.0827 -24.0866 -43.7753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2806.8572503 5.381E-9 7.394E-6 45.6277378,-23.9371117,-21.6906261,-1.8042729,-8.7782406,4.2156829 C01[X(C17H7Cl2F9N2O3)] -4.1402625 0.1579657 -1.0461901 0.000000368 -0.000010332 0.000003898 0.000001382 -0.000005877 0.000002179 0.000002579 -0.000009700 0.000001873 0.000001387 0.000010267 0.000001828 0.000000607 -0.000001852 0.000000213 -0.000002734 -0.000015742 0.000010591 0.000004662 -0.000013859 0.000001297 -0.000004792 -0.000013053 -0.000001929 -0.000004128 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-0.000004362 -0.000000963 0.000002310 0.000000073 0.000001361 0.000000814 -0.000000981 0.000009099 -0.000000738 0.000000384 0.000010492 -0.000002235 0.000000088 0.000011309 -0.000001574 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2992,-1.8333,1.4128;2.3739,1.905,-2.5668;6.6257,1.2885,.7752;4.2161,2.1456,-.0869;4.0669,.7192,1.5302;5.9277,-1.3422,1.5424;7.5818,-1.1255,.1543;5.6574,-1.843,-.5577;-.5754,-1.3933,1.2487;-6.2234,-.2579,2.5923;-6.4934,-.0829,-2.1242;3.6058,.021,-.5727;-2.6068,1.9226,-1.7582;-4.1159,-.9236,.857;-1.9866,.2376,-.3151;-4.2338,.7952,-.6499;5.8627,.4686,-.0342;4.3876,.8261,.2107;2.22,.1388,-.4922;-.5956,.258,-.4358;6.2491,-.9844,.2865;1.5022,-.6825,.3851;1.5165,.9669,-1.365;.1191,-.6033,.4046;.1288,1.0396,-1.338;-2.8797,1.0359,-.9594;-6.2798,-.1707,.229;-4.7874,-.1489,.181;-6.9513,-.2702,1.4526;-7.0916,-.161,-.9088;-8.3272,-.3475,1.5553;-8.4695,-.2521,-.8617;-9.0839,-.3434,.3851;6.0993,.6613,-1.0818;-.3871,1.6912,-2.0233;-2.3944,-.4333,.3378;-4.858,1.4142,-1.1546;-8.7857,-.4077,2.5337;-9.0363,-.2538,-1.7835;-10.1628,-.4112,.446; Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Noviflumuron CONF3 water EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 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Optimization Noviflumuron CONF3 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 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.7366 1.7492 1.3819 1.3635 1.3622 1.3448 1.3466 1.3417 1.3487 1.3524 1.3569 1.3686 1.3931 1.2243 1.228 1.3964 1.3601 1.0211 1.4096 1.3741 1.0137 1.5373 1.5373 1.0911 1.3998 1.3937 1.3996 1.3963 1.3855 1.3899 1.0772 1.4933 1.3993 1.3977 1.3818 1.3818 1.3936 1.0821 1.3929 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 119.0379 127.2033 117.5555 115.2311 129.571 112.21 118.195 107.3674 107.444 109.742 115.3235 108.6605 108.2238 104.9369 111.8681 108.1207 111.9497 111.2217 108.6693 119.7817 121.0764 118.8318 116.6048 125.5045 117.8758 107.4814 108.1777 112.719 107.914 109.1053 111.2649 121.6265 119.1902 119.1545 120.098 118.3405 121.5289 118.2453 119.3027 122.4464 120.0804 120.0822 119.8329 125.996 118.7526 115.2509 120.5821 123.6489 115.6977 123.0895 121.3045 115.6024 118.5524 118.2798 123.1482 118.268 118.2892 123.4311 118.5577 119.4853 121.9569 118.3393 119.563 122.0975 120.8189 119.5805 119.6006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 40 -62.4557 55.0084 178.2459 -92.8914 93.5785 175.6632 -5.7757 -3.1166 175.4445 -0.4395 179.8458 178.3646 -1.3501 178.4302 -1.8331 0.2713 -179.992 3.6264 -177.0544 -178.3075 1.0116 58.8132 -55.8958 -179.5692 178.5146 63.8056 -59.8678 -59.8186 -174.5276 61.799 64.9265 -54.3931 -173.347 -54.7328 -174.0523 66.9937 -176.6346 64.0458 -54.9081 1.3575 -176.6716 175.0326 -2.9964 -1.2209 176.6668 -174.8112 3.0764 0.784 179.9189 -177.8909 1.244 -179.7521 -0.5176 -1.2075 178.027 1.9254 -177.2007 -179.9969 0.8769 176.9762 -2.2602 -0.9474 179.8161 44.1098 -135.2226 -132.6837 47.9839 4.2558 -177.3867 -178.7061 -0.3486 -2.2603 176.4707 -179.197 -0.466 179.1965 -0.7112 0.8348 -179.073 179.48 -0.3338 0.7493 -179.0646 -0.5288 179.5233 179.3766 -0.5713 -0.2283 179.7196 179.5806 -0.4715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00392 0.00431 0.00578 0.00654 0.00757 0.01064 0.01114 0.01228 0.01419 0.01732 0.01734 0.01748 0.01760 0.02023 0.02091 0.02144 0.02262 0.02324 0.02400 0.02545 0.02746 0.02859 0.02901 0.03009 0.03357 0.03425 0.03602 0.04262 0.05454 0.05664 0.05777 0.06537 0.08411 0.08856 0.09777 0.10050 0.10414 0.10447 0.10953 0.11506 0.11966 0.13128 0.13726 0.15330 0.15778 0.16050 0.17363 0.17842 0.18299 0.18502 0.18739 0.19067 0.19546 0.19771 0.19944 0.20241 0.20860 0.21108 0.21379 0.22023 0.22193 0.23018 0.23565 0.24011 0.24181 0.24878 0.25138 0.25611 0.26136 0.26555 0.27421 0.28294 0.29772 0.30885 0.32267 0.33058 0.33183 0.33685 0.33829 0.34047 0.34431 0.35675 0.36112 0.36370 0.36442 0.36501 0.37042 0.37660 0.38037 0.38875 0.39581 0.40320 0.41022 0.41607 0.42933 0.43682 0.44745 0.45350 0.45919 0.46518 0.47123 0.47538 0.48346 0.49610 0.50894 0.51733 0.52064 0.52252 0.56186 0.56317 0.68011 0.76341 0.78257 Angle between quadratic step and forces= 78.42 degrees. 1 2 0.00040264 0.00000011 0.00000003 0.00000000 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.28170 3.30546 2.61145 2.57668 2.57415 2.54133 2.54475 2.53543 2.54866 2.55568 2.56412 2.58635 2.63262 2.31364 2.32065 2.63886 2.57022 1.92966 2.66384 2.59676 1.91557 2.90516 2.90514 2.06195 2.64529 2.63379 2.64488 2.63862 2.61817 2.62649 2.03555 2.82197 2.64427 2.64135 2.61131 2.61118 2.63350 2.04492 2.63227 2.04484 2.04604 2.07760 2.22012 2.05173 2.01116 2.26144 1.95843 2.06289 1.87391 1.87525 1.91536 2.01278 1.89648 1.88886 1.83149 1.95247 1.88706 1.95389 1.94119 1.89664 2.09059 2.11318 2.07401 2.03514 2.19047 2.05732 1.87590 1.88806 1.96732 1.88345 1.90425 1.94194 2.12278 2.08026 2.07964 2.09611 2.06543 2.12108 2.06377 2.08223 2.13709 2.09580 2.09583 2.09148 2.19904 2.07262 2.01151 2.10455 2.15808 2.01931 2.14832 2.11716 2.01764 2.06913 2.06437 2.14934 2.06417 2.06454 2.15428 2.06922 2.08541 2.12855 2.06541 2.08677 2.13100 2.10869 2.08707 2.08742 -1.09006 0.96008 3.11098 -1.62126 1.63325 3.06590 -0.10081 -0.05439 3.06208 -0.00767 3.13890 3.11305 -0.02356 3.11419 -0.03199 0.00474 -3.14145 0.06329 -3.09018 -3.11205 0.01766 1.02648 -0.97557 -3.13407 3.11567 1.11362 -1.04489 -1.04403 -3.04608 1.07860 1.13318 -0.94934 -3.02548 -0.95527 -3.03779 1.16926 -3.08286 1.11781 -0.95833 0.02369 -3.08350 3.05490 -0.05230 -0.02131 3.08342 -3.05103 0.05369 0.01368 3.14018 -3.10478 0.02171 -3.13727 -0.00903 -0.02108 3.10716 0.03360 -3.09274 -3.14154 0.01531 3.08882 -0.03945 -0.01654 3.13838 0.76986 -2.36008 -2.31577 0.83748 0.07428 -3.09598 -3.11901 -0.00608 -0.03945 3.08000 -3.12758 -0.00813 3.12757 -0.01241 0.01457 -3.12541 3.13252 -0.00583 0.01308 -3.12527 -0.00923 3.13327 3.13071 -0.00997 -0.00398 3.13670 3.13427 -0.00823 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 -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 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.90514 2.06194 2.64527 2.63380 2.64486 2.63860 2.61815 2.62647 2.03556 2.82197 2.64428 2.64134 2.61131 2.61118 2.63349 2.04492 2.63226 2.04484 2.04604 2.07761 2.22007 2.05177 2.01117 2.26147 1.95844 2.06286 1.87393 1.87525 1.91536 2.01274 1.89649 1.88887 1.83146 1.95247 1.88704 1.95392 1.94121 1.89663 2.09058 2.11317 2.07402 2.03516 2.19043 2.05734 1.87589 1.88804 1.96733 1.88345 1.90426 1.94194 2.12278 2.08026 2.07964 2.09611 2.06545 2.12106 2.06378 2.08223 2.13708 2.09579 2.09581 2.09150 2.19902 2.07262 2.01154 2.10453 2.15807 2.01934 2.14831 2.11717 2.01765 2.06915 2.06439 2.14931 2.06418 2.06454 2.15426 2.06923 2.08540 2.12855 2.06541 2.08676 2.13101 2.10870 2.08706 2.08742 -1.08997 0.96014 3.11108 -1.62129 1.63329 3.06534 -0.10140 -0.05458 3.06186 -0.00744 3.13917 3.11292 -0.02366 3.11437 -0.03186 0.00488 -3.14134 0.06322 -3.09027 -3.11210 0.01759 1.02655 -0.97546 -3.13402 3.11573 1.11372 -1.04484 -1.04398 -3.04599 1.07864 1.13320 -0.94932 -3.02546 -0.95525 -3.03777 1.16927 -3.08284 1.11783 -0.95831 0.02371 -3.08350 3.05485 -0.05236 -0.02131 3.08339 -3.05096 0.05373 0.01367 3.14016 -3.10476 0.02173 -3.13728 -0.00906 -0.02112 3.10710 0.03362 -3.09272 -3.14151 0.01535 3.08880 -0.03944 -0.01652 3.13842 0.76976 -2.36017 -2.31589 0.83736 0.07426 -3.09601 -3.11901 -0.00609 -0.03944 3.08001 -3.12759 -0.00814 3.12758 -0.01241 0.01458 -3.12540 3.13253 -0.00581 0.01309 -3.12526 -0.00924 3.13326 3.13071 -0.00998 -0.00399 3.13670 3.13427 -0.00823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001992 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.983481e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 817 A 784 A 784 1278 817 131 131 3858.8387881305 40 40 40 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 -0.0480161475 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.460634 0.000000 5.373204 5.443043 0.000000 4.664318 3.098582 2.698944 0.000000 3.107059 4.588911 2.727957 2.161531 0.000000 3.663845 6.329210 2.827808 4.212972 2.777004 0.000000 5.476358 6.611331 2.669673 4.699622 4.201231 2.170236 0.000000 3.893658 5.372617 3.538486 4.267118 3.667954 2.175874 2.173705 0.000000 2.912767 5.842559 7.698874 6.104587 5.108113 6.509935 8.234651 6.504886 0.000000 8.746894 10.257158 13.068792 11.042549 10.391017 12.244455 14.045630 12.393084 5.915560 0.000000 9.637719 9.098235 13.505539 11.127007 11.203533 13.012069 14.296499 12.377168 6.936609 4.727532 0.000000 3.014669 3.007246 3.541651 2.263306 2.263282 3.423871 4.201308 2.771916 4.774999 10.330014 10.218273 0.000000 6.944886 5.045947 9.594749 7.028099 7.536593 9.715436 10.805315 9.160630 4.915569 6.063173 4.388849 6.604393 0.000000 6.503084 7.863908 10.967306 8.929283 8.373151 10.075613 11.720481 9.917845 3.592884 2.809983 3.904785 7.909557 4.149384 0.000000 5.063906 5.183117 8.744445 6.493508 6.346824 8.281435 9.676388 7.925829 2.663978 5.162277 4.866945 5.602569 2.303525 2.693697 0.000000 7.337867 6.969071 10.963709 8.575569 8.582551 10.612720 11.997623 10.237369 4.666656 3.947149 2.837374 7.878123 2.268576 2.288868 2.339383 0.000000 4.482309 4.544067 1.381922 2.350860 2.394792 2.401843 2.352013 2.379007 6.823595 12.389497 12.543742 2.362974 8.764572 10.114529 7.857698 10.120469 0.000000 3.588790 3.596326 2.354028 1.363523 1.362179 2.974315 3.743561 3.053968 5.534910 10.928951 11.165848 1.368638 7.348535 8.705693 6.422930 8.664334 1.537345 0.000000 2.743133 2.728963 4.726318 2.859314 2.799616 4.481004 5.546575 3.968277 3.632158 8.997964 8.867772 1.393121 5.299328 6.564512 4.211541 6.489028 3.686082 2.380109 0.000000 4.021299 4.008976 7.394291 5.180425 5.081010 7.001890 8.314505 6.597601 2.358922 6.411576 6.144248 4.210303 2.926554 3.931915 1.396423 3.683889 6.474134 5.056998 2.818692 0.000000 4.194158 5.613128 2.355169 3.750976 3.034945 1.344814 1.346623 1.341690 6.904152 12.704646 12.999881 2.955675 9.542446 10.380855 8.347606 10.674027 1.537334 2.597811 4.254572 6.993914 0.000000 1.736602 4.021086 5.503408 3.947951 3.139058 4.621590 6.100035 4.415995 2.359567 8.045956 8.401598 2.416102 5.316430 5.643034 3.675462 6.013045 4.529285 3.260696 1.399828 2.441141 4.757498 0.000000 4.021246 1.749174 5.548687 3.210993 3.866291 5.765697 6.593465 5.068946 4.096090 8.778763 8.114036 2.426475 4.250804 6.343093 3.729061 5.797107 4.572572 3.278121 1.393741 2.413878 5.378914 2.404938 0.000000 2.698556 4.495001 6.786149 4.958124 4.312861 5.964853 7.485054 5.756296 1.348690 6.718145 7.098739 3.674484 4.299846 4.271148 2.378958 4.692108 5.859139 4.505658 2.401812 1.399610 6.142927 1.385475 2.747659 0.000000 4.531211 2.701767 6.836507 4.415251 4.882457 6.899049 7.903262 6.283603 3.620208 7.581663 6.762534 3.703125 2.905084 5.166174 2.482827 4.423250 5.907906 4.536746 2.429039 1.396297 6.647867 2.796659 1.389878 2.394999 0.000000 6.378183 5.562405 9.665718 7.234850 7.386078 9.459617 10.740330 9.018402 4.010735 5.046639 3.958204 6.575867 1.224324 2.943907 1.360103 1.409643 8.809496 7.363963 5.199101 2.469140 9.432363 4.895104 4.415444 3.679757 3.032257 0.000000 8.818475 9.328049 12.999236 10.753066 10.466109 12.333694 13.894626 12.079414 5.922360 2.365588 2.364568 9.919949 4.671417 2.375661 4.346759 2.427295 12.162139 10.713949 8.536003 5.739019 12.555446 7.800406 8.038495 6.415970 6.707497 3.798491 0.000000 7.387502 7.940649 11.518631 9.295119 8.998499 10.866949 12.407711 10.607056 4.519876 2.808649 2.868609 8.428734 3.578659 1.228034 2.870542 1.374145 10.670138 9.226779 7.045594 4.256475 11.068610 6.315536 6.585926 4.932637 5.281001 2.518593 1.493323 0.000000 9.381779 10.384985 13.683011 11.528966 11.062842 12.923862 14.616036 12.864492 6.477271 1.352405 3.610898 10.753629 5.830347 2.970091 5.294444 3.597342 12.921110 11.459362 9.384223 6.651381 13.271083 8.530666 9.009633 7.155495 7.722132 4.909309 1.399290 2.512822 0.000000 9.816993 9.829169 13.896049 11.569696 11.455766 13.300522 14.743361 12.864208 6.973752 3.608470 1.356871 10.704203 5.017552 3.543205 5.154776 3.024587 12.998956 11.575821 9.325723 6.526636 13.419390 8.706269 8.693599 7.342676 7.332036 4.378848 1.397741 2.548887 2.368098 0.000000 10.730721 11.686747 15.062356 12.893639 12.439936 14.289528 15.989471 14.222158 7.827980 2.347191 4.119698 12.126885 6.989725 4.307499 6.636550 4.788012 14.301910 12.839499 10.755131 8.006823 14.645268 9.904490 10.351530 8.528203 9.044288 6.157291 2.445838 3.802400 1.381846 2.762897 0.000000 11.119311 11.186640 15.261677 12.933413 12.799466 14.637169 16.107091 14.219435 8.250599 4.120113 2.351065 12.081881 6.317022 4.728515 6.524303 4.368430 14.374118 12.946782 10.703073 7.901929 14.781485 10.058584 10.072719 8.688605 8.707816 5.737075 2.447670 3.828268 2.767885 1.381775 2.423095 0.000000 11.526109 12.043706 15.798958 13.539084 13.243255 15.089200 16.685596 14.847317 8.616370 3.614085 3.615942 12.731031 7.188990 5.023981 7.155360 5.088351 14.974466 13.523338 11.348169 8.549100 15.346706 10.591540 10.823490 9.206729 9.473922 6.496268 2.813726 4.305712 2.385947 2.382620 1.393587 1.392937 0.000000 5.185309 4.198870 2.029523 2.596087 3.310101 3.306041 2.630246 2.596453 7.362397 12.891619 12.657725 2.624252 8.822951 10.517660 8.133248 10.342986 1.091139 2.151152 3.958472 6.738067 2.145496 5.009104 4.601722 6.290560 5.987993 8.987698 12.476112 10.989640 13.327064 13.217606 14.700219 14.599095 15.286960 0.000000 5.607642 2.822130 7.561286 5.014476 5.780165 7.860774 8.728014 7.153615 4.500586 7.691910 6.359646 4.564780 2.247391 5.388591 2.754847 4.181611 6.671625 5.342018 3.398726 2.148887 7.518860 3.873566 2.140470 3.378714 1.077167 2.788306 6.577509 5.254297 7.682326 7.044311 8.944720 8.393527 9.250633 6.634802 0.000000 5.014539 6.053196 9.193367 7.108382 6.670695 8.457754 10.001812 8.223140 2.249404 4.446929 4.794442 6.085872 3.160479 1.863739 1.021132 2.422446 8.314473 6.899140 4.723237 2.076536 8.661184 3.904842 4.489428 2.520151 3.368106 2.019068 3.895820 2.414983 4.694184 4.867407 6.057067 6.195067 6.690288 8.680799 3.757309 0.000000 8.268278 7.384883 11.645434 9.165911 9.345892 11.454378 12.763686 11.024497 5.656705 4.324319 2.419944 8.597472 2.385571 3.172140 3.214659 1.013674 10.820471 9.364424 7.222495 4.474606 11.454195 6.871664 6.393660 5.592296 5.004223 2.023585 2.539245 2.057198 3.743878 2.744121 4.741573 3.988146 4.828851 10.983423 4.562957 3.422003 0.000000 11.232282 12.486034 15.603885 13.506771 12.940877 14.776313 16.555092 14.839802 8.368453 2.567345 5.201543 12.782158 7.875899 4.988437 7.399968 5.683513 14.897538 13.433390 11.427197 8.737232 15.212752 10.513480 11.100650 9.157928 9.826129 7.011820 3.412778 4.646327 2.133657 3.844693 1.082124 3.413601 2.170121 15.355078 9.783037 6.758080 5.687640 0.000000 11.882948 11.639024 15.944383 13.574237 13.550663 15.367677 16.753320 14.830081 9.059701 5.201919 2.571250 12.702915 6.787910 5.624143 7.217706 5.044732 15.018653 13.614131 11.336932 8.562916 15.442195 10.767834 10.631377 9.419738 9.266580 6.343923 3.413965 4.682187 3.849610 2.134387 3.414566 1.082085 2.170943 15.179454 8.868423 6.974724 4.542641 4.327149 0.000000 12.580077 13.100022 16.877514 14.614100 14.315614 16.154603 17.761305 15.916494 9.670875 4.488749 4.491972 13.812993 8.209629 6.082460 8.237091 6.148929 16.056744 14.604828 12.430468 9.631022 16.422657 11.668302 11.898907 10.283795 10.545306 7.557215 3.896443 5.388264 3.368450 3.366075 2.145705 2.145335 1.082718 16.368870 10.299568 7.769179 5.833882 2.500942 2.502858 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4006,-2.2721,-.5618;2.4708,3.1722,-.145;6.7308,.1867,1.4569;4.3203,1.3931,1.5916;4.1732,-.7612,1.4947;6.0303,-2.0611,-.1093;7.6809,-.8421,-.8161;5.7533,-.7394,-1.8154;-.4737,-1.8714,-.3129;-6.1158,-2.2124,1.4317;-6.3988,1.5714,-1.3883;3.705,.4388,-.3663;-2.5076,2.5479,.3913;-4.0144,-1.2756,-.1815;-1.8864,.3679,-.0184;-4.1335,.9759,.213;5.9641,.3023,.313;4.4904,.3341,.7497;2.3196,.4484,-.2196;-.4956,.4762,-.0827;6.3489,-.8581,-.619;1.6028,-.7508,-.3072;1.6151,1.6468,-.1196;.2199,-.7178,-.2289;.2276,1.6699,-.0417;-2.7799,1.3693,.2022;-6.1787,-.3166,.0181;-4.6864,-.264,.0002;-6.847,-1.333,.7098;-6.9936,.575,-.6852;-8.2227,-1.463,.7183;-8.3716,.4796,-.7224;-8.9827,-.5495,-.0099;6.1981,1.2395,-.1944;-.2891,2.6117,.0379;-2.2935,-.5618,-.1305;-4.758,1.7565,.3808;-8.6786,-2.2633,1.2862;-8.941,1.196,-1.2999;-10.0615,-.6406,-.0211; 0.3197108 0.0380164 0.0356273 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= 784 RedAO= T EigKep= 1.14D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 6.93D-07 NBFU= 781 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= 756 756 756 756 756 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85725028579 -2806.85725028559 0.000000000196 -2806.85725029 2 2.798532264565e+03 -1.435119265888e+04 4.886991555782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12558 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 630000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.52D-14 1.00D-09 XBig12= 3.62D+02 7.47D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.52D-14 1.00D-09 XBig12= 6.50D+01 1.60D+00. 120 vectors produced by pass 2 Test12= 8.52D-14 1.00D-09 XBig12= 5.85D-01 8.17D-02. 120 vectors produced by pass 3 Test12= 8.52D-14 1.00D-09 XBig12= 5.86D-03 4.96D-03. 120 vectors produced by pass 4 Test12= 8.52D-14 1.00D-09 XBig12= 2.34D-05 2.67D-04. 120 vectors produced by pass 5 Test12= 8.52D-14 1.00D-09 XBig12= 5.05D-08 1.38D-05. 86 vectors produced by pass 6 Test12= 8.52D-14 1.00D-09 XBig12= 9.24D-11 6.31D-07. 4 vectors produced by pass 7 Test12= 8.52D-14 1.00D-09 XBig12= 1.44D-13 2.21D-08. 1 vectors produced by pass 8 Test12= 8.52D-14 1.00D-09 XBig12= 2.16D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 811 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.981 3.444 382.648 -1.744 -12.329 226.763 468.721 1.306 436.397 -1.790 -18.601 253.199 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144855.500S Tue Sep 3 06:11:58 2024 -101.58140 -101.57313 -24.73899 -24.73750 -24.73687 -24.72654 -24.72531 -24.72473 -24.71664 -24.71393 -24.71076 -19.21298 -19.14025 -19.12627 -14.38361 -14.37904 -10.45896 -10.43628 -10.34397 -10.32995 -10.31677 -10.29600 -10.29051 -10.28957 -10.28295 -10.27388 -10.26739 -10.26473 -10.22263 -10.20893 -10.20403 -10.19518 -10.19467 -9.49595 -9.48779 -7.26108 -7.25269 -7.25059 -7.25000 -7.24252 -7.24201 -1.34779 -1.31247 -1.26612 -1.26086 -1.25729 -1.25327 -1.25086 -1.25022 -1.24072 -1.13146 -1.10314 -1.08036 -0.98224 -0.95738 -0.93104 -0.90056 -0.89514 -0.85212 -0.84432 -0.80245 -0.78781 -0.77614 -0.76401 -0.74414 -0.71181 -0.69313 -0.67728 -0.65425 -0.65324 -0.64443 -0.63519 -0.63148 -0.63096 -0.62054 -0.60718 -0.60242 -0.59589 -0.58717 -0.57736 -0.56590 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4.88676 4.91449 4.91874 4.93537 4.96628 5.05060 5.06719 5.16347 5.17853 5.26655 5.32703 5.37422 5.74550 5.75577 5.83282 6.29380 6.30261 6.30944 6.31927 6.33633 6.33791 6.34531 6.35469 6.35950 6.37927 6.38064 6.40272 6.41280 6.43175 6.45186 6.46681 6.47239 6.48666 6.49453 6.59273 6.61609 6.70701 6.73639 6.74806 6.75088 6.77126 6.77397 9.80226 9.82321 23.43317 23.47387 23.50760 23.57621 23.70682 23.82389 23.82771 23.84381 23.84594 23.90505 23.94734 23.98056 24.00260 24.02857 24.07178 24.10395 24.16932 25.87879 25.88527 26.26203 26.33934 26.63669 26.83966 35.58965 35.65111 49.92367 49.99841 50.02068 66.73716 66.73894 66.77176 66.77406 66.78480 66.78668 66.79448 66.80054 66.82437 215.80058 215.82572 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 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.376086 0.418646 -0.133077 -0.092701 -0.081440 -0.093615 -0.126048 -0.078550 -0.168013 -0.177407 -0.172826 0.068315 -0.448253 -0.399061 -0.340115 -0.231502 -0.206674 -0.236223 -1.745959 -0.225505 0.437659 1.304111 0.296121 -0.458548 0.152831 0.559157 2.259407 -0.271176 -1.034997 -1.240933 0.300856 0.296157 -0.395789 0.319036 0.213539 0.396762 0.397743 0.184103 0.184040 0.193844 -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 25 26 27 28 29 30 31 32 33 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C 0.376086 0.418646 -0.133077 -0.092701 -0.081440 -0.093615 -0.126048 -0.078550 -0.168013 -0.177407 -0.172826 0.068315 -0.448253 -0.399061 0.056648 0.166241 0.112362 -0.236223 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77.0647 91.2898 93.3676 111.5170 112.3597 119.5693 130.2258 150.4352 167.3064 191.6816 202.3406 216.2315 220.4215 233.9645 236.3289 240.7811 269.1767 285.5444 291.2656 298.7443 310.8257 315.5155 327.5251 347.1587 378.2453 397.5562 411.9270 414.8967 417.9064 470.1784 494.0442 509.9866 517.5276 527.9820 532.6229 537.8466 551.0334 560.1545 583.6711 596.4803 605.7098 619.9557 632.0751 646.3753 679.6882 695.7735 705.4648 708.8952 721.9493 740.7885 754.5302 767.8518 776.7775 785.4075 811.1586 819.5886 838.1066 877.2847 878.6868 892.8491 903.3934 944.9142 992.3703 997.8288 1007.9775 1021.7601 1054.6833 1079.4733 1089.8013 1110.1373 1131.4961 1139.4770 1150.6506 1172.8235 1200.1693 1231.7742 1235.8411 1240.2869 1243.9342 1261.3265 1267.0556 1287.0268 1301.2449 1334.7089 1358.8278 1378.2057 1392.9484 1430.7959 1479.7885 1482.7006 1487.5149 1520.2035 1568.5572 1608.5853 1625.1306 1631.0170 1656.5282 1674.3324 1702.8365 3128.2188 3199.5890 3212.7309 3218.2679 3258.5810 3399.4350 3586.4037 9.6836 12.7649 10.6804 13.9356 12.1339 12.8130 14.2260 11.8708 12.2074 12.0840 14.3517 17.8009 13.6992 10.4342 14.8113 16.0138 10.5179 16.5995 11.3222 15.7111 14.6213 15.0590 12.2806 4.8623 11.8931 14.0161 15.1967 12.1103 9.9414 15.8288 17.5372 11.0914 19.4519 12.0010 13.0933 11.2557 12.3489 12.9564 4.7000 7.3440 11.5326 8.7766 4.9907 11.4569 10.6091 10.3762 10.5410 4.5156 4.1111 1.3426 7.0476 11.4162 1.3437 11.2875 7.4522 3.2250 7.1694 5.5799 8.5438 5.6494 2.2890 9.6960 3.7436 7.7650 8.8734 1.5115 4.9949 7.3369 1.4244 6.4513 7.6411 1.3260 7.7686 8.7489 8.2714 1.9635 7.2565 11.7719 8.6189 11.3586 3.6911 1.1364 4.9547 2.0808 3.6162 2.0700 2.7560 4.2218 3.5564 3.6182 10.8943 8.8321 5.0924 1.5473 1.9123 9.7152 3.1389 3.0847 4.1730 1.9198 3.3928 6.7251 3.3763 8.8857 8.3889 5.6015 4.9763 1.0877 1.0894 1.0933 1.0979 1.0926 1.0811 1.0786 0.0010 0.0019 0.0047 0.0079 0.0094 0.0150 0.0192 0.0306 0.0427 0.0593 0.0737 0.1304 0.1019 0.0879 0.1480 0.2135 0.1735 0.3593 0.2731 0.4328 0.4185 0.4857 0.4041 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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 Noviflumuron CONF3 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 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 817 A 784 A 784 1278 817 131 131 3858.8387881305 40 40 40 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 -0.0480161475 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.460634 0.000000 5.373204 5.443043 0.000000 4.664318 3.098582 2.698944 0.000000 3.107059 4.588911 2.727957 2.161531 0.000000 3.663845 6.329210 2.827808 4.212972 2.777004 0.000000 5.476358 6.611331 2.669673 4.699622 4.201231 2.170236 0.000000 3.893658 5.372617 3.538486 4.267118 3.667954 2.175874 2.173705 0.000000 2.912767 5.842559 7.698874 6.104587 5.108113 6.509935 8.234651 6.504886 0.000000 8.746894 10.257158 13.068792 11.042549 10.391017 12.244455 14.045630 12.393084 5.915560 0.000000 9.637719 9.098235 13.505539 11.127007 11.203533 13.012069 14.296499 12.377168 6.936609 4.727532 0.000000 3.014669 3.007246 3.541651 2.263306 2.263282 3.423871 4.201308 2.771916 4.774999 10.330014 10.218273 0.000000 6.944886 5.045947 9.594749 7.028099 7.536593 9.715436 10.805315 9.160630 4.915569 6.063173 4.388849 6.604393 0.000000 6.503084 7.863908 10.967306 8.929283 8.373151 10.075613 11.720481 9.917845 3.592884 2.809983 3.904785 7.909557 4.149384 0.000000 5.063906 5.183117 8.744445 6.493508 6.346824 8.281435 9.676388 7.925829 2.663978 5.162277 4.866945 5.602569 2.303525 2.693697 0.000000 7.337867 6.969071 10.963709 8.575569 8.582551 10.612720 11.997623 10.237369 4.666656 3.947149 2.837374 7.878123 2.268576 2.288868 2.339383 0.000000 4.482309 4.544067 1.381922 2.350860 2.394792 2.401843 2.352013 2.379007 6.823595 12.389497 12.543742 2.362974 8.764572 10.114529 7.857698 10.120469 0.000000 3.588790 3.596326 2.354028 1.363523 1.362179 2.974315 3.743561 3.053968 5.534910 10.928951 11.165848 1.368638 7.348535 8.705693 6.422930 8.664334 1.537345 0.000000 2.743133 2.728963 4.726318 2.859314 2.799616 4.481004 5.546575 3.968277 3.632158 8.997964 8.867772 1.393121 5.299328 6.564512 4.211541 6.489028 3.686082 2.380109 0.000000 4.021299 4.008976 7.394291 5.180425 5.081010 7.001890 8.314505 6.597601 2.358922 6.411576 6.144248 4.210303 2.926554 3.931915 1.396423 3.683889 6.474134 5.056998 2.818692 0.000000 4.194158 5.613128 2.355169 3.750976 3.034945 1.344814 1.346623 1.341690 6.904152 12.704646 12.999881 2.955675 9.542446 10.380855 8.347606 10.674027 1.537334 2.597811 4.254572 6.993914 0.000000 1.736602 4.021086 5.503408 3.947951 3.139058 4.621590 6.100035 4.415995 2.359567 8.045956 8.401598 2.416102 5.316430 5.643034 3.675462 6.013045 4.529285 3.260696 1.399828 2.441141 4.757498 0.000000 4.021246 1.749174 5.548687 3.210993 3.866291 5.765697 6.593465 5.068946 4.096090 8.778763 8.114036 2.426475 4.250804 6.343093 3.729061 5.797107 4.572572 3.278121 1.393741 2.413878 5.378914 2.404938 0.000000 2.698556 4.495001 6.786149 4.958124 4.312861 5.964853 7.485054 5.756296 1.348690 6.718145 7.098739 3.674484 4.299846 4.271148 2.378958 4.692108 5.859139 4.505658 2.401812 1.399610 6.142927 1.385475 2.747659 0.000000 4.531211 2.701767 6.836507 4.415251 4.882457 6.899049 7.903262 6.283603 3.620208 7.581663 6.762534 3.703125 2.905084 5.166174 2.482827 4.423250 5.907906 4.536746 2.429039 1.396297 6.647867 2.796659 1.389878 2.394999 0.000000 6.378183 5.562405 9.665718 7.234850 7.386078 9.459617 10.740330 9.018402 4.010735 5.046639 3.958204 6.575867 1.224324 2.943907 1.360103 1.409643 8.809496 7.363963 5.199101 2.469140 9.432363 4.895104 4.415444 3.679757 3.032257 0.000000 8.818475 9.328049 12.999236 10.753066 10.466109 12.333694 13.894626 12.079414 5.922360 2.365588 2.364568 9.919949 4.671417 2.375661 4.346759 2.427295 12.162139 10.713949 8.536003 5.739019 12.555446 7.800406 8.038495 6.415970 6.707497 3.798491 0.000000 7.387502 7.940649 11.518631 9.295119 8.998499 10.866949 12.407711 10.607056 4.519876 2.808649 2.868609 8.428734 3.578659 1.228034 2.870542 1.374145 10.670138 9.226779 7.045594 4.256475 11.068610 6.315536 6.585926 4.932637 5.281001 2.518593 1.493323 0.000000 9.381779 10.384985 13.683011 11.528966 11.062842 12.923862 14.616036 12.864492 6.477271 1.352405 3.610898 10.753629 5.830347 2.970091 5.294444 3.597342 12.921110 11.459362 9.384223 6.651381 13.271083 8.530666 9.009633 7.155495 7.722132 4.909309 1.399290 2.512822 0.000000 9.816993 9.829169 13.896049 11.569696 11.455766 13.300522 14.743361 12.864208 6.973752 3.608470 1.356871 10.704203 5.017552 3.543205 5.154776 3.024587 12.998956 11.575821 9.325723 6.526636 13.419390 8.706269 8.693599 7.342676 7.332036 4.378848 1.397741 2.548887 2.368098 0.000000 10.730721 11.686747 15.062356 12.893639 12.439936 14.289528 15.989471 14.222158 7.827980 2.347191 4.119698 12.126885 6.989725 4.307499 6.636550 4.788012 14.301910 12.839499 10.755131 8.006823 14.645268 9.904490 10.351530 8.528203 9.044288 6.157291 2.445838 3.802400 1.381846 2.762897 0.000000 11.119311 11.186640 15.261677 12.933413 12.799466 14.637169 16.107091 14.219435 8.250599 4.120113 2.351065 12.081881 6.317022 4.728515 6.524303 4.368430 14.374118 12.946782 10.703073 7.901929 14.781485 10.058584 10.072719 8.688605 8.707816 5.737075 2.447670 3.828268 2.767885 1.381775 2.423095 0.000000 11.526109 12.043706 15.798958 13.539084 13.243255 15.089200 16.685596 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1.021132 2.422446 8.314473 6.899140 4.723237 2.076536 8.661184 3.904842 4.489428 2.520151 3.368106 2.019068 3.895820 2.414983 4.694184 4.867407 6.057067 6.195067 6.690288 8.680799 3.757309 0.000000 8.268278 7.384883 11.645434 9.165911 9.345892 11.454378 12.763686 11.024497 5.656705 4.324319 2.419944 8.597472 2.385571 3.172140 3.214659 1.013674 10.820471 9.364424 7.222495 4.474606 11.454195 6.871664 6.393660 5.592296 5.004223 2.023585 2.539245 2.057198 3.743878 2.744121 4.741573 3.988146 4.828851 10.983423 4.562957 3.422003 0.000000 11.232282 12.486034 15.603885 13.506771 12.940877 14.776313 16.555092 14.839802 8.368453 2.567345 5.201543 12.782158 7.875899 4.988437 7.399968 5.683513 14.897538 13.433390 11.427197 8.737232 15.212752 10.513480 11.100650 9.157928 9.826129 7.011820 3.412778 4.646327 2.133657 3.844693 1.082124 3.413601 2.170121 15.355078 9.783037 6.758080 5.687640 0.000000 11.882948 11.639024 15.944383 13.574237 13.550663 15.367677 16.753320 14.830081 9.059701 5.201919 2.571250 12.702915 6.787910 5.624143 7.217706 5.044732 15.018653 13.614131 11.336932 8.562916 15.442195 10.767834 10.631377 9.419738 9.266580 6.343923 3.413965 4.682187 3.849610 2.134387 3.414566 1.082085 2.170943 15.179454 8.868423 6.974724 4.542641 4.327149 0.000000 12.580077 13.100022 16.877514 14.614100 14.315614 16.154603 17.761305 15.916494 9.670875 4.488749 4.491972 13.812993 8.209629 6.082460 8.237091 6.148929 16.056744 14.604828 12.430468 9.631022 16.422657 11.668302 11.898907 10.283795 10.545306 7.557215 3.896443 5.388264 3.368450 3.366075 2.145705 2.145335 1.082718 16.368870 10.299568 7.769179 5.833882 2.500942 2.502858 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 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0.3197108 0.0380164 0.0356273 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= 784 RedAO= T EigKep= 1.14D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 6.93D-07 NBFU= 781 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= 755 755 755 755 755 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85725028585 -2806.85725028574 0.000000000114 -2806.85725029 2 2.798532264522e+03 -1.435119265847e+04 4.886991555417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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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-0.45937 -0.45683 -0.44608 -0.44331 -0.43988 -0.43722 -0.43514 -0.41492 -0.41267 -0.41069 -0.40081 -0.39659 -0.39015 -0.38861 -0.38458 -0.37791 -0.37138 -0.37036 -0.34400 -0.33468 -0.32253 -0.31982 -0.31446 -0.30757 -0.28267 -0.27025 -0.26960 -0.25487 -0.07711 -0.04962 -0.04229 -0.03272 -0.02672 -0.01045 -0.00324 -0.00016 0.00745 0.01224 0.01816 0.02216 0.02403 0.03043 0.03599 0.03699 0.04100 0.04274 0.04661 0.04764 0.04963 0.05607 0.05690 0.06049 0.06458 0.06674 0.07069 0.07306 0.07868 0.08021 0.08251 0.08571 0.08943 0.09109 0.09456 0.09878 0.10113 0.10320 0.10774 0.10938 0.11247 0.11472 0.11822 0.11956 0.12052 0.12282 0.12660 0.12983 0.13132 0.13431 0.13772 0.14160 0.14285 0.14664 0.14736 0.14946 0.15299 0.15720 0.15906 0.15959 0.16160 0.16439 0.16853 0.17327 0.17410 0.17442 0.17830 0.18134 0.18241 0.18535 0.18857 0.18873 0.19138 0.19364 0.19700 0.19889 0.20123 0.20386 0.20752 0.20865 0.21286 0.21625 0.22014 0.22291 0.22417 0.22622 0.23209 0.23344 0.23422 0.23557 0.23940 0.24407 0.24578 0.24635 0.24789 0.25142 0.25521 0.25757 0.25964 0.26237 0.26486 0.26595 0.26986 0.27099 0.27301 0.27390 0.27978 0.28133 0.28668 0.28942 0.29238 0.29363 0.29565 0.30050 0.30227 0.30692 0.30979 0.31267 0.31568 0.31654 0.31969 0.32299 0.32386 0.32863 0.33021 0.33443 0.33720 0.34027 0.34329 0.34562 0.34716 0.34973 0.35158 0.35610 0.35717 0.36068 0.36583 0.36764 0.36976 0.37096 0.37470 0.37748 0.38111 0.38306 0.38369 0.38673 0.38888 0.39300 0.39760 0.40286 0.40989 0.41581 0.41784 0.41998 0.42582 0.42657 0.43262 0.43758 0.44061 0.44731 0.44978 0.45430 0.45804 0.46067 0.46515 0.46986 0.47511 0.47693 0.48278 0.48683 0.48834 0.49458 0.49862 0.50476 0.50851 0.51254 0.52068 0.52374 0.52636 0.53088 0.53785 0.54996 0.55141 0.55521 0.56124 0.57053 0.57457 0.58292 0.58490 0.59031 0.59396 0.59949 0.60519 0.61028 0.61493 0.61901 0.62312 0.62734 0.63187 0.63839 0.64393 0.65114 0.65657 0.66155 0.66666 0.67285 0.67696 0.68137 0.68762 0.69688 0.70053 0.70161 0.70791 0.71043 0.71525 0.71671 0.72037 0.72209 0.73270 0.74238 0.75235 0.75677 0.76008 0.76069 0.76568 0.77940 0.80036 0.80458 0.81636 0.81902 0.83023 0.83289 0.83773 0.84197 0.85002 0.85229 0.85687 0.86397 0.87230 0.87580 0.87756 0.89022 0.89627 0.90458 0.90772 0.91496 0.91973 0.92288 0.93089 0.93574 0.94519 0.95284 0.96119 0.96617 0.96913 0.98330 0.99083 1.00186 1.00409 1.00836 1.01443 1.01775 1.02659 1.02958 1.03982 1.04213 1.04863 1.05633 1.05927 1.06432 1.08214 1.08993 1.09579 1.11048 1.12136 1.13757 1.14225 1.15462 1.16195 1.16722 1.17437 1.17946 1.18630 1.18955 1.19490 1.20377 1.20961 1.21627 1.22460 1.23874 1.24076 1.24928 1.25717 1.26034 1.27899 1.28105 1.29055 1.29130 1.30454 1.31379 1.32321 1.33588 1.34920 1.36361 1.37814 1.37924 1.38474 1.39273 1.40508 1.41095 1.41348 1.41584 1.42658 1.42764 1.43043 1.43242 1.43479 1.43604 1.44473 1.44778 1.45378 1.46183 1.46747 1.47559 1.47753 1.49073 1.49419 1.49841 1.51321 1.51546 1.52331 1.52707 1.53262 1.53715 1.53964 1.54767 1.54920 1.55637 1.55968 1.56459 1.56580 1.57303 1.57457 1.58554 1.59363 1.59944 1.61303 1.62584 1.63324 1.63931 1.64135 1.64484 1.64984 1.65505 1.66703 1.67705 1.69845 1.71416 1.72763 1.73690 1.74416 1.74668 1.75580 1.76625 1.77208 1.77409 1.78384 1.78803 1.79602 1.81390 1.82183 1.82655 1.84173 1.84480 1.85713 1.86237 1.87422 1.88166 1.88768 1.89283 1.90093 1.90661 1.92590 1.93818 1.94206 1.95381 1.96070 1.97107 1.98266 1.99210 1.99336 2.00261 2.01298 2.01959 2.02726 2.03870 2.04272 2.05289 2.07031 2.07657 2.09070 2.10433 2.11659 2.13843 2.14518 2.15710 2.16466 2.16772 2.20561 2.21668 2.23598 2.24199 2.25935 2.26818 2.27507 2.27792 2.28215 2.28737 2.29427 2.30811 2.31921 2.32080 2.33191 2.36554 2.37203 2.40232 2.41340 2.44074 2.44640 2.44818 2.47623 2.49053 2.50550 2.53412 2.55999 2.58959 2.61197 2.62642 2.64808 2.65054 2.68253 2.69304 2.69480 2.70836 2.72279 2.73318 2.73431 2.74888 2.75357 2.75916 2.76341 2.76725 2.77788 2.78569 2.78741 2.81176 2.82121 2.83864 2.85769 2.86489 2.86564 2.87609 2.88733 2.90220 2.90962 2.91395 2.91822 2.93144 2.93338 2.94279 2.94542 2.96430 2.98515 3.01161 3.05231 3.06830 3.07418 3.07689 3.09189 3.10024 3.10219 3.12708 3.15512 3.16170 3.16697 3.17506 3.21143 3.22767 3.26573 3.29113 3.30977 3.31460 3.33440 3.33613 3.34366 3.37414 3.37698 3.39270 3.45346 3.51535 3.52701 3.53763 3.55809 3.57042 3.60827 3.61911 3.64313 3.66010 3.69039 3.70320 3.72886 3.73450 3.73648 3.75208 3.75489 3.75657 3.75840 3.76553 3.77399 3.77585 3.77701 3.78176 3.78345 3.78689 3.79500 3.82143 3.83002 3.85254 3.85493 3.86005 3.87427 3.87602 3.88958 3.89248 3.90441 3.93597 3.95743 3.95845 3.96039 3.96346 3.98156 3.99450 4.00344 4.02172 4.02697 4.04811 4.06264 4.09314 4.09699 4.10024 4.10478 4.11348 4.12235 4.16893 4.18805 4.19777 4.25588 4.28560 4.58596 4.68215 4.75353 4.80709 4.81289 4.83318 4.83657 4.84897 4.86354 4.88676 4.91449 4.91874 4.93537 4.96628 5.05060 5.06719 5.16347 5.17853 5.26655 5.32703 5.37422 5.74550 5.75577 5.83282 6.29380 6.30261 6.30944 6.31927 6.33633 6.33791 6.34531 6.35469 6.35950 6.37927 6.38064 6.40272 6.41280 6.43175 6.45186 6.46681 6.47239 6.48666 6.49453 6.59273 6.61609 6.70701 6.73639 6.74806 6.75088 6.77126 6.77397 9.80226 9.82321 23.43317 23.47387 23.50760 23.57621 23.70682 23.82389 23.82771 23.84381 23.84594 23.90505 23.94734 23.98056 24.00260 24.02857 24.07178 24.10395 24.16932 25.87879 25.88527 26.26203 26.33934 26.63669 26.83966 35.58965 35.65111 49.92367 49.99841 50.02068 66.73716 66.73894 66.77176 66.77406 66.78480 66.78668 66.79448 66.80054 66.82437 215.80058 215.82572 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 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.376086 0.418646 -0.133077 -0.092701 -0.081440 -0.093615 -0.126048 -0.078550 -0.168013 -0.177407 -0.172826 0.068315 -0.448253 -0.399061 -0.340115 -0.231502 -0.206674 -0.236223 -1.745959 -0.225505 0.437659 1.304111 0.296121 -0.458548 0.152831 0.559157 2.259407 -0.271176 -1.034997 -1.240933 0.300856 0.296157 -0.395789 0.319036 0.213539 0.396762 0.397743 0.184103 0.184040 0.193844 -0.00000 -10.5302 2.3119 -1.3215 10.8617 -116.1678 -213.3480 -202.8731 7.7727 -9.5624 -2.7223 61.2951 -35.8850 -25.4101 7.7727 -9.5624 -2.7223 -892.6763 -43.6455 3.0252 79.9806 63.5922 -36.4212 28.8335 -11.6183 -2.5074 1.9321 -20353.3605 -2877.9040 -820.2331 654.5156 -270.5783 -43.5228 -12.7192 6.2690 -4.5100 -5233.5821 -5118.0569 -616.3614 -167.0827 -24.0866 -43.7753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Noviflumuron CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.8572503 RMSD=3.222e-10 Dipole=-4.1402626,0.1579654,-1.0461897 Quadrupole=45.6277397,-23.9371131,-21.6906267,-1.8042728,-8.7782424,4.2156841 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.2992109756 -1.833346872 1.4128490512 0 2.3739289044 1.905008057 -2.5668044121 0 6.6257072144 1.2885388894 0.775211224 0 4.2160528928 2.1456362625 -0.0869078788 0 4.0668988874 0.7191652135 1.530234955 0 5.92767167 -1.3421753731 1.5424065681 0 7.581766712 -1.1254885321 0.154262958 0 5.6573832877 -1.8429965681 -0.5577244196 0 -0.5754350041 -1.3932518447 1.2487203296 0 -6.2234088489 -0.2579382268 2.592337395 0 -6.4934374296 -0.0829105518 -2.1242305428 0 3.6058255757 0.0209791396 -0.5727138625 0 -2.6067824232 1.9225696232 -1.7582334248 0 -4.1158832644 -0.9235516969 0.8570286212 0 -1.9866208924 0.2376492376 -0.3150880702 0 -4.233782158 0.7951986697 -0.6499262112 0 5.8626588799 0.4685983491 -0.0342104365 0 4.3876495606 0.826094997 0.2106828906 0 2.2200348781 0.1388101794 -0.4921721342 0 -0.5955732238 0.2579574872 -0.4358023958 0 6.2491058467 -0.984388258 0.2865434327 0 1.5022164088 -0.6825435448 0.3851145289 0 1.5164929988 0.9669115217 -1.3649777214 0 0.1191460198 -0.6033211144 0.4046041845 0 0.1287780464 1.0395927104 -1.3380257914 0 -2.8797398998 1.0358559711 -0.9593577383 0 -6.2798134064 -0.1706956783 0.2290313476 0 -4.7874225237 -0.1489008563 0.1809973019 0 -6.9513423428 -0.2701879862 1.4526169249 0 -7.0915525081 -0.1609686501 -0.9088024779 0 -8.327192647 -0.3475439284 1.5553374239 0 -8.4695104292 -0.2521492616 -0.8616928905 0 -9.0838932353 -0.3434310772 0.3850929973 0 6.09931599 0.6613227803 -1.0817957808 0 -0.3870980114 1.6912141819 -2.0232622905 0 -2.3943764666 -0.4333062896 0.3378011206 0 -4.8580309315 1.4142060892 -1.1545825576 0 -8.7857103514 -0.4077113961 2.5336696286 0 -9.0362692706 -0.2538467128 -1.7834784402 0 -10.162770924 -0.4111930781 0.4459906509 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2992,-1.8333,1.4128;2.3739,1.905,-2.5668;6.6257,1.2885,.7752;4.2161,2.1456,-.0869;4.0669,.7192,1.5302;5.9277,-1.3422,1.5424;7.5818,-1.1255,.1543;5.6574,-1.843,-.5577;-.5754,-1.3933,1.2487;-6.2234,-.2579,2.5923;-6.4934,-.0829,-2.1242;3.6058,.021,-.5727;-2.6068,1.9226,-1.7582;-4.1159,-.9236,.857;-1.9866,.2376,-.3151;-4.2338,.7952,-.6499;5.8627,.4686,-.0342;4.3876,.8261,.2107;2.22,.1388,-.4922;-.5956,.258,-.4358;6.2491,-.9844,.2865;1.5022,-.6825,.3851;1.5165,.9669,-1.365;.1191,-.6033,.4046;.1288,1.0396,-1.338;-2.8797,1.0359,-.9594;-6.2798,-.1707,.229;-4.7874,-.1489,.181;-6.9513,-.2702,1.4526;-7.0916,-.161,-.9088;-8.3272,-.3475,1.5553;-8.4695,-.2521,-.8617;-9.0839,-.3434,.3851;6.0993,.6613,-1.0818;-.3871,1.6912,-2.0233;-2.3944,-.4333,.3378;-4.858,1.4142,-1.1546;-8.7857,-.4077,2.5337;-9.0363,-.2538,-1.7835;-10.1628,-.4112,.446; 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 Noviflumuron CONF3 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 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 817 A 784 A 784 1278 817 131 131 3858.8387881305 40 40 40 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 -0.0480161475 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.460634 0.000000 5.373204 5.443043 0.000000 4.664318 3.098582 2.698944 0.000000 3.107059 4.588911 2.727957 2.161531 0.000000 3.663845 6.329210 2.827808 4.212972 2.777004 0.000000 5.476358 6.611331 2.669673 4.699622 4.201231 2.170236 0.000000 3.893658 5.372617 3.538486 4.267118 3.667954 2.175874 2.173705 0.000000 2.912767 5.842559 7.698874 6.104587 5.108113 6.509935 8.234651 6.504886 0.000000 8.746894 10.257158 13.068792 11.042549 10.391017 12.244455 14.045630 12.393084 5.915560 0.000000 9.637719 9.098235 13.505539 11.127007 11.203533 13.012069 14.296499 12.377168 6.936609 4.727532 0.000000 3.014669 3.007246 3.541651 2.263306 2.263282 3.423871 4.201308 2.771916 4.774999 10.330014 10.218273 0.000000 6.944886 5.045947 9.594749 7.028099 7.536593 9.715436 10.805315 9.160630 4.915569 6.063173 4.388849 6.604393 0.000000 6.503084 7.863908 10.967306 8.929283 8.373151 10.075613 11.720481 9.917845 3.592884 2.809983 3.904785 7.909557 4.149384 0.000000 5.063906 5.183117 8.744445 6.493508 6.346824 8.281435 9.676388 7.925829 2.663978 5.162277 4.866945 5.602569 2.303525 2.693697 0.000000 7.337867 6.969071 10.963709 8.575569 8.582551 10.612720 11.997623 10.237369 4.666656 3.947149 2.837374 7.878123 2.268576 2.288868 2.339383 0.000000 4.482309 4.544067 1.381922 2.350860 2.394792 2.401843 2.352013 2.379007 6.823595 12.389497 12.543742 2.362974 8.764572 10.114529 7.857698 10.120469 0.000000 3.588790 3.596326 2.354028 1.363523 1.362179 2.974315 3.743561 3.053968 5.534910 10.928951 11.165848 1.368638 7.348535 8.705693 6.422930 8.664334 1.537345 0.000000 2.743133 2.728963 4.726318 2.859314 2.799616 4.481004 5.546575 3.968277 3.632158 8.997964 8.867772 1.393121 5.299328 6.564512 4.211541 6.489028 3.686082 2.380109 0.000000 4.021299 4.008976 7.394291 5.180425 5.081010 7.001890 8.314505 6.597601 2.358922 6.411576 6.144248 4.210303 2.926554 3.931915 1.396423 3.683889 6.474134 5.056998 2.818692 0.000000 4.194158 5.613128 2.355169 3.750976 3.034945 1.344814 1.346623 1.341690 6.904152 12.704646 12.999881 2.955675 9.542446 10.380855 8.347606 10.674027 1.537334 2.597811 4.254572 6.993914 0.000000 1.736602 4.021086 5.503408 3.947951 3.139058 4.621590 6.100035 4.415995 2.359567 8.045956 8.401598 2.416102 5.316430 5.643034 3.675462 6.013045 4.529285 3.260696 1.399828 2.441141 4.757498 0.000000 4.021246 1.749174 5.548687 3.210993 3.866291 5.765697 6.593465 5.068946 4.096090 8.778763 8.114036 2.426475 4.250804 6.343093 3.729061 5.797107 4.572572 3.278121 1.393741 2.413878 5.378914 2.404938 0.000000 2.698556 4.495001 6.786149 4.958124 4.312861 5.964853 7.485054 5.756296 1.348690 6.718145 7.098739 3.674484 4.299846 4.271148 2.378958 4.692108 5.859139 4.505658 2.401812 1.399610 6.142927 1.385475 2.747659 0.000000 4.531211 2.701767 6.836507 4.415251 4.882457 6.899049 7.903262 6.283603 3.620208 7.581663 6.762534 3.703125 2.905084 5.166174 2.482827 4.423250 5.907906 4.536746 2.429039 1.396297 6.647867 2.796659 1.389878 2.394999 0.000000 6.378183 5.562405 9.665718 7.234850 7.386078 9.459617 10.740330 9.018402 4.010735 5.046639 3.958204 6.575867 1.224324 2.943907 1.360103 1.409643 8.809496 7.363963 5.199101 2.469140 9.432363 4.895104 4.415444 3.679757 3.032257 0.000000 8.818475 9.328049 12.999236 10.753066 10.466109 12.333694 13.894626 12.079414 5.922360 2.365588 2.364568 9.919949 4.671417 2.375661 4.346759 2.427295 12.162139 10.713949 8.536003 5.739019 12.555446 7.800406 8.038495 6.415970 6.707497 3.798491 0.000000 7.387502 7.940649 11.518631 9.295119 8.998499 10.866949 12.407711 10.607056 4.519876 2.808649 2.868609 8.428734 3.578659 1.228034 2.870542 1.374145 10.670138 9.226779 7.045594 4.256475 11.068610 6.315536 6.585926 4.932637 5.281001 2.518593 1.493323 0.000000 9.381779 10.384985 13.683011 11.528966 11.062842 12.923862 14.616036 12.864492 6.477271 1.352405 3.610898 10.753629 5.830347 2.970091 5.294444 3.597342 12.921110 11.459362 9.384223 6.651381 13.271083 8.530666 9.009633 7.155495 7.722132 4.909309 1.399290 2.512822 0.000000 9.816993 9.829169 13.896049 11.569696 11.455766 13.300522 14.743361 12.864208 6.973752 3.608470 1.356871 10.704203 5.017552 3.543205 5.154776 3.024587 12.998956 11.575821 9.325723 6.526636 13.419390 8.706269 8.693599 7.342676 7.332036 4.378848 1.397741 2.548887 2.368098 0.000000 10.730721 11.686747 15.062356 12.893639 12.439936 14.289528 15.989471 14.222158 7.827980 2.347191 4.119698 12.126885 6.989725 4.307499 6.636550 4.788012 14.301910 12.839499 10.755131 8.006823 14.645268 9.904490 10.351530 8.528203 9.044288 6.157291 2.445838 3.802400 1.381846 2.762897 0.000000 11.119311 11.186640 15.261677 12.933413 12.799466 14.637169 16.107091 14.219435 8.250599 4.120113 2.351065 12.081881 6.317022 4.728515 6.524303 4.368430 14.374118 12.946782 10.703073 7.901929 14.781485 10.058584 10.072719 8.688605 8.707816 5.737075 2.447670 3.828268 2.767885 1.381775 2.423095 0.000000 11.526109 12.043706 15.798958 13.539084 13.243255 15.089200 16.685596 14.847317 8.616370 3.614085 3.615942 12.731031 7.188990 5.023981 7.155360 5.088351 14.974466 13.523338 11.348169 8.549100 15.346706 10.591540 10.823490 9.206729 9.473922 6.496268 2.813726 4.305712 2.385947 2.382620 1.393587 1.392937 0.000000 5.185309 4.198870 2.029523 2.596087 3.310101 3.306041 2.630246 2.596453 7.362397 12.891619 12.657725 2.624252 8.822951 10.517660 8.133248 10.342986 1.091139 2.151152 3.958472 6.738067 2.145496 5.009104 4.601722 6.290560 5.987993 8.987698 12.476112 10.989640 13.327064 13.217606 14.700219 14.599095 15.286960 0.000000 5.607642 2.822130 7.561286 5.014476 5.780165 7.860774 8.728014 7.153615 4.500586 7.691910 6.359646 4.564780 2.247391 5.388591 2.754847 4.181611 6.671625 5.342018 3.398726 2.148887 7.518860 3.873566 2.140470 3.378714 1.077167 2.788306 6.577509 5.254297 7.682326 7.044311 8.944720 8.393527 9.250633 6.634802 0.000000 5.014539 6.053196 9.193367 7.108382 6.670695 8.457754 10.001812 8.223140 2.249404 4.446929 4.794442 6.085872 3.160479 1.863739 1.021132 2.422446 8.314473 6.899140 4.723237 2.076536 8.661184 3.904842 4.489428 2.520151 3.368106 2.019068 3.895820 2.414983 4.694184 4.867407 6.057067 6.195067 6.690288 8.680799 3.757309 0.000000 8.268278 7.384883 11.645434 9.165911 9.345892 11.454378 12.763686 11.024497 5.656705 4.324319 2.419944 8.597472 2.385571 3.172140 3.214659 1.013674 10.820471 9.364424 7.222495 4.474606 11.454195 6.871664 6.393660 5.592296 5.004223 2.023585 2.539245 2.057198 3.743878 2.744121 4.741573 3.988146 4.828851 10.983423 4.562957 3.422003 0.000000 11.232282 12.486034 15.603885 13.506771 12.940877 14.776313 16.555092 14.839802 8.368453 2.567345 5.201543 12.782158 7.875899 4.988437 7.399968 5.683513 14.897538 13.433390 11.427197 8.737232 15.212752 10.513480 11.100650 9.157928 9.826129 7.011820 3.412778 4.646327 2.133657 3.844693 1.082124 3.413601 2.170121 15.355078 9.783037 6.758080 5.687640 0.000000 11.882948 11.639024 15.944383 13.574237 13.550663 15.367677 16.753320 14.830081 9.059701 5.201919 2.571250 12.702915 6.787910 5.624143 7.217706 5.044732 15.018653 13.614131 11.336932 8.562916 15.442195 10.767834 10.631377 9.419738 9.266580 6.343923 3.413965 4.682187 3.849610 2.134387 3.414566 1.082085 2.170943 15.179454 8.868423 6.974724 4.542641 4.327149 0.000000 12.580077 13.100022 16.877514 14.614100 14.315614 16.154603 17.761305 15.916494 9.670875 4.488749 4.491972 13.812993 8.209629 6.082460 8.237091 6.148929 16.056744 14.604828 12.430468 9.631022 16.422657 11.668302 11.898907 10.283795 10.545306 7.557215 3.896443 5.388264 3.368450 3.366075 2.145705 2.145335 1.082718 16.368870 10.299568 7.769179 5.833882 2.500942 2.502858 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 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0.3197108 0.0380164 0.0356273 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= 784 RedAO= T EigKep= 1.14D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 6.93D-07 NBFU= 781 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= 755 755 755 755 755 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85725028587 -2806.85725028566 0.000000000207 -2806.85725029 2 2.798532264521e+03 -1.435119265847e+04 4.886991555417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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 4.3060 287.94 0.3934 0.000 131 132 0.69584 -2806.69900901 2 Singlet-A 4.5601 271.89 0.0270 0.000 128 136 -0.16054 129 132 0.68168 3 Singlet-A 4.6114 268.86 0.0198 0.000 130 132 0.54486 130 133 0.13075 130 134 -0.17250 131 133 0.30542 131 134 0.23860 4 Singlet-A 4.8452 255.89 0.1782 0.000 124 132 -0.19544 127 132 0.34040 128 132 0.53892 131 133 0.13498 5 Singlet-A 4.9668 249.62 0.0897 0.000 127 132 -0.17639 130 132 -0.39845 130 133 0.13259 130 134 -0.18091 131 133 0.45973 131 135 -0.14895 6 Singlet-A 5.0805 244.04 0.0077 0.000 130 132 -0.12325 130 133 0.11301 131 134 0.27010 131 135 0.61194 7 Singlet-A 5.1202 242.15 0.1113 0.000 127 132 0.52596 128 132 -0.38434 130 132 -0.12020 131 134 0.12296 8 Singlet-A 5.2827 234.70 0.1055 0.000 128 132 0.10137 130 133 0.33825 130 135 -0.16061 131 133 -0.32803 131 134 0.38060 131 135 -0.26892 9 Singlet-A 5.4056 229.36 0.0240 0.000 130 134 0.10457 130 135 0.64350 131 134 0.18752 131 135 -0.12733 10 Singlet-A 5.5080 225.10 0.0034 0.000 128 136 0.23745 129 132 0.13184 129 133 0.59811 129 134 -0.18807 129 137 0.14022 PT52136.800S Tue Sep 3 08:04:38 2024 -101.58140 -101.57313 -24.73899 -24.73750 -24.73687 -24.72654 -24.72531 -24.72473 -24.71664 -24.71393 -24.71076 -19.21298 -19.14025 -19.12627 -14.38361 -14.37904 -10.45896 -10.43628 -10.34397 -10.32995 -10.31677 -10.29600 -10.29051 -10.28957 -10.28295 -10.27388 -10.26739 -10.26473 -10.22263 -10.20893 -10.20403 -10.19518 -10.19467 -9.49595 -9.48779 -7.26108 -7.25269 -7.25059 -7.25000 -7.24252 -7.24201 -1.34779 -1.31247 -1.26612 -1.26086 -1.25729 -1.25327 -1.25086 -1.25022 -1.24072 -1.13146 -1.10314 -1.08036 -0.98224 -0.95738 -0.93104 -0.90056 -0.89514 -0.85212 -0.84432 -0.80245 -0.78781 -0.77614 -0.76401 -0.74414 -0.71181 -0.69313 -0.67728 -0.65425 -0.65324 -0.64443 -0.63519 -0.63148 -0.63096 -0.62054 -0.60718 -0.60242 -0.59589 -0.58717 -0.57736 -0.56590 -0.55661 -0.55056 -0.54060 -0.53683 -0.52340 -0.51225 -0.51156 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2.76341 2.76725 2.77788 2.78569 2.78741 2.81176 2.82121 2.83864 2.85769 2.86489 2.86564 2.87609 2.88733 2.90220 2.90962 2.91395 2.91822 2.93144 2.93338 2.94279 2.94542 2.96430 2.98515 3.01161 3.05231 3.06830 3.07418 3.07689 3.09189 3.10024 3.10219 3.12708 3.15512 3.16170 3.16697 3.17506 3.21143 3.22767 3.26573 3.29113 3.30977 3.31460 3.33440 3.33613 3.34366 3.37414 3.37698 3.39270 3.45346 3.51535 3.52701 3.53763 3.55809 3.57042 3.60827 3.61911 3.64313 3.66010 3.69039 3.70320 3.72886 3.73450 3.73648 3.75208 3.75489 3.75657 3.75840 3.76553 3.77399 3.77585 3.77701 3.78176 3.78345 3.78689 3.79500 3.82143 3.83002 3.85254 3.85493 3.86005 3.87427 3.87602 3.88958 3.89248 3.90441 3.93597 3.95743 3.95845 3.96039 3.96346 3.98156 3.99450 4.00344 4.02172 4.02697 4.04811 4.06264 4.09314 4.09699 4.10024 4.10478 4.11348 4.12235 4.16893 4.18805 4.19777 4.25588 4.28560 4.58596 4.68215 4.75353 4.80709 4.81289 4.83318 4.83657 4.84897 4.86354 4.88676 4.91449 4.91874 4.93537 4.96628 5.05060 5.06719 5.16347 5.17853 5.26655 5.32703 5.37422 5.74550 5.75577 5.83282 6.29380 6.30261 6.30944 6.31927 6.33633 6.33791 6.34531 6.35469 6.35950 6.37927 6.38064 6.40272 6.41280 6.43175 6.45186 6.46681 6.47239 6.48666 6.49453 6.59273 6.61609 6.70701 6.73639 6.74806 6.75088 6.77126 6.77397 9.80226 9.82321 23.43317 23.47387 23.50760 23.57621 23.70682 23.82389 23.82771 23.84381 23.84594 23.90505 23.94734 23.98056 24.00260 24.02857 24.07178 24.10395 24.16932 25.87879 25.88527 26.26203 26.33934 26.63669 26.83966 35.58965 35.65111 49.92367 49.99841 50.02068 66.73716 66.73894 66.77176 66.77406 66.78480 66.78668 66.79448 66.80054 66.82437 215.80058 215.82572 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 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.376086 0.418646 -0.133077 -0.092701 -0.081440 -0.093615 -0.126048 -0.078550 -0.168013 -0.177407 -0.172826 0.068315 -0.448253 -0.399061 -0.340115 -0.231502 -0.206674 -0.236223 -1.745959 -0.225505 0.437659 1.304111 0.296121 -0.458548 0.152832 0.559157 2.259407 -0.271176 -1.034997 -1.240933 0.300856 0.296157 -0.395789 0.319036 0.213539 0.396762 0.397743 0.184103 0.184040 0.193844 -0.00000 -10.5302 2.3119 -1.3215 10.8617 -116.1678 -213.3480 -202.8731 7.7727 -9.5624 -2.7223 61.2951 -35.8850 -25.4101 7.7727 -9.5624 -2.7223 -892.6763 -43.6455 3.0252 79.9806 63.5922 -36.4212 28.8335 -11.6183 -2.5074 1.9321 -20353.3605 -2877.9040 -820.2331 654.5156 -270.5783 -43.5228 -12.7192 6.2690 -4.5100 -5233.5821 -5118.0569 -616.3614 -167.0827 -24.0866 -43.7753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum Noviflumuron CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.8572503 RMSD=4.121e-10 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.2992109756 -1.833346872 1.4128490512 0 2.3739289044 1.905008057 -2.5668044121 0 6.6257072144 1.2885388894 0.775211224 0 4.2160528928 2.1456362625 -0.0869078788 0 4.0668988874 0.7191652135 1.530234955 0 5.92767167 -1.3421753731 1.5424065681 0 7.581766712 -1.1254885321 0.154262958 0 5.6573832877 -1.8429965681 -0.5577244196 0 -0.5754350041 -1.3932518447 1.2487203296 0 -6.2234088489 -0.2579382268 2.592337395 0 -6.4934374296 -0.0829105518 -2.1242305428 0 3.6058255757 0.0209791396 -0.5727138625 0 -2.6067824232 1.9225696232 -1.7582334248 0 -4.1158832644 -0.9235516969 0.8570286212 0 -1.9866208924 0.2376492376 -0.3150880702 0 -4.233782158 0.7951986697 -0.6499262112 0 5.8626588799 0.4685983491 -0.0342104365 0 4.3876495606 0.826094997 0.2106828906 0 2.2200348781 0.1388101794 -0.4921721342 0 -0.5955732238 0.2579574872 -0.4358023958 0 6.2491058467 -0.984388258 0.2865434327 0 1.5022164088 -0.6825435448 0.3851145289 0 1.5164929988 0.9669115217 -1.3649777214 0 0.1191460198 -0.6033211144 0.4046041845 0 0.1287780464 1.0395927104 -1.3380257914 0 -2.8797398998 1.0358559711 -0.9593577383 0 -6.2798134064 -0.1706956783 0.2290313476 0 -4.7874225237 -0.1489008563 0.1809973019 0 -6.9513423428 -0.2701879862 1.4526169249 0 -7.0915525081 -0.1609686501 -0.9088024779 0 -8.327192647 -0.3475439284 1.5553374239 0 -8.4695104292 -0.2521492616 -0.8616928905 0 -9.0838932353 -0.3434310772 0.3850929973 0 6.09931599 0.6613227803 -1.0817957808 0 -0.3870980114 1.6912141819 -2.0232622905 0 -2.3943764666 -0.4333062896 0.3378011206 0 -4.8580309315 1.4142060892 -1.1545825576 0 -8.7857103514 -0.4077113961 2.5336696286 0 -9.0362692706 -0.2538467128 -1.7834784402 0 -10.162770924 -0.4111930781 0.4459906509 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2992,-1.8333,1.4128;2.3739,1.905,-2.5668;6.6257,1.2885,.7752;4.2161,2.1456,-.0869;4.0669,.7192,1.5302;5.9277,-1.3422,1.5424;7.5818,-1.1255,.1543;5.6574,-1.843,-.5577;-.5754,-1.3933,1.2487;-6.2234,-.2579,2.5923;-6.4934,-.0829,-2.1242;3.6058,.021,-.5727;-2.6068,1.9226,-1.7582;-4.1159,-.9236,.857;-1.9866,.2376,-.3151;-4.2338,.7952,-.6499;5.8627,.4686,-.0342;4.3876,.8261,.2107;2.22,.1388,-.4922;-.5956,.258,-.4358;6.2491,-.9844,.2865;1.5022,-.6825,.3851;1.5165,.9669,-1.365;.1191,-.6033,.4046;.1288,1.0396,-1.338;-2.8797,1.0359,-.9594;-6.2798,-.1707,.229;-4.7874,-.1489,.181;-6.9513,-.2702,1.4526;-7.0916,-.161,-.9088;-8.3272,-.3475,1.5553;-8.4695,-.2521,-.8617;-9.0839,-.3434,.3851;6.0993,.6613,-1.0818;-.3871,1.6912,-2.0233;-2.3944,-.4333,.3378;-4.858,1.4142,-1.1546;-8.7857,-.4077,2.5337;-9.0363,-.2538,-1.7835;-10.1628,-.4112,.446; 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 Noviflumuron CONF3 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 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1564 A 1366 A 1366 2025 1564 131 131 3858.8387881305 40 40 40 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 -0.0480161475 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.460634 0.000000 5.373204 5.443043 0.000000 4.664318 3.098582 2.698944 0.000000 3.107059 4.588911 2.727957 2.161531 0.000000 3.663845 6.329210 2.827808 4.212972 2.777004 0.000000 5.476358 6.611331 2.669673 4.699622 4.201231 2.170236 0.000000 3.893658 5.372617 3.538486 4.267118 3.667954 2.175874 2.173705 0.000000 2.912767 5.842559 7.698874 6.104587 5.108113 6.509935 8.234651 6.504886 0.000000 8.746894 10.257158 13.068792 11.042549 10.391017 12.244455 14.045630 12.393084 5.915560 0.000000 9.637719 9.098235 13.505539 11.127007 11.203533 13.012069 14.296499 12.377168 6.936609 4.727532 0.000000 3.014669 3.007246 3.541651 2.263306 2.263282 3.423871 4.201308 2.771916 4.774999 10.330014 10.218273 0.000000 6.944886 5.045947 9.594749 7.028099 7.536593 9.715436 10.805315 9.160630 4.915569 6.063173 4.388849 6.604393 0.000000 6.503084 7.863908 10.967306 8.929283 8.373151 10.075613 11.720481 9.917845 3.592884 2.809983 3.904785 7.909557 4.149384 0.000000 5.063906 5.183117 8.744445 6.493508 6.346824 8.281435 9.676388 7.925829 2.663978 5.162277 4.866945 5.602569 2.303525 2.693697 0.000000 7.337867 6.969071 10.963709 8.575569 8.582551 10.612720 11.997623 10.237369 4.666656 3.947149 2.837374 7.878123 2.268576 2.288868 2.339383 0.000000 4.482309 4.544067 1.381922 2.350860 2.394792 2.401843 2.352013 2.379007 6.823595 12.389497 12.543742 2.362974 8.764572 10.114529 7.857698 10.120469 0.000000 3.588790 3.596326 2.354028 1.363523 1.362179 2.974315 3.743561 3.053968 5.534910 10.928951 11.165848 1.368638 7.348535 8.705693 6.422930 8.664334 1.537345 0.000000 2.743133 2.728963 4.726318 2.859314 2.799616 4.481004 5.546575 3.968277 3.632158 8.997964 8.867772 1.393121 5.299328 6.564512 4.211541 6.489028 3.686082 2.380109 0.000000 4.021299 4.008976 7.394291 5.180425 5.081010 7.001890 8.314505 6.597601 2.358922 6.411576 6.144248 4.210303 2.926554 3.931915 1.396423 3.683889 6.474134 5.056998 2.818692 0.000000 4.194158 5.613128 2.355169 3.750976 3.034945 1.344814 1.346623 1.341690 6.904152 12.704646 12.999881 2.955675 9.542446 10.380855 8.347606 10.674027 1.537334 2.597811 4.254572 6.993914 0.000000 1.736602 4.021086 5.503408 3.947951 3.139058 4.621590 6.100035 4.415995 2.359567 8.045956 8.401598 2.416102 5.316430 5.643034 3.675462 6.013045 4.529285 3.260696 1.399828 2.441141 4.757498 0.000000 4.021246 1.749174 5.548687 3.210993 3.866291 5.765697 6.593465 5.068946 4.096090 8.778763 8.114036 2.426475 4.250804 6.343093 3.729061 5.797107 4.572572 3.278121 1.393741 2.413878 5.378914 2.404938 0.000000 2.698556 4.495001 6.786149 4.958124 4.312861 5.964853 7.485054 5.756296 1.348690 6.718145 7.098739 3.674484 4.299846 4.271148 2.378958 4.692108 5.859139 4.505658 2.401812 1.399610 6.142927 1.385475 2.747659 0.000000 4.531211 2.701767 6.836507 4.415251 4.882457 6.899049 7.903262 6.283603 3.620208 7.581663 6.762534 3.703125 2.905084 5.166174 2.482827 4.423250 5.907906 4.536746 2.429039 1.396297 6.647867 2.796659 1.389878 2.394999 0.000000 6.378183 5.562405 9.665718 7.234850 7.386078 9.459617 10.740330 9.018402 4.010735 5.046639 3.958204 6.575867 1.224324 2.943907 1.360103 1.409643 8.809496 7.363963 5.199101 2.469140 9.432363 4.895104 4.415444 3.679757 3.032257 0.000000 8.818475 9.328049 12.999236 10.753066 10.466109 12.333694 13.894626 12.079414 5.922360 2.365588 2.364568 9.919949 4.671417 2.375661 4.346759 2.427295 12.162139 10.713949 8.536003 5.739019 12.555446 7.800406 8.038495 6.415970 6.707497 3.798491 0.000000 7.387502 7.940649 11.518631 9.295119 8.998499 10.866949 12.407711 10.607056 4.519876 2.808649 2.868609 8.428734 3.578659 1.228034 2.870542 1.374145 10.670138 9.226779 7.045594 4.256475 11.068610 6.315536 6.585926 4.932637 5.281001 2.518593 1.493323 0.000000 9.381779 10.384985 13.683011 11.528966 11.062842 12.923862 14.616036 12.864492 6.477271 1.352405 3.610898 10.753629 5.830347 2.970091 5.294444 3.597342 12.921110 11.459362 9.384223 6.651381 13.271083 8.530666 9.009633 7.155495 7.722132 4.909309 1.399290 2.512822 0.000000 9.816993 9.829169 13.896049 11.569696 11.455766 13.300522 14.743361 12.864208 6.973752 3.608470 1.356871 10.704203 5.017552 3.543205 5.154776 3.024587 12.998956 11.575821 9.325723 6.526636 13.419390 8.706269 8.693599 7.342676 7.332036 4.378848 1.397741 2.548887 2.368098 0.000000 10.730721 11.686747 15.062356 12.893639 12.439936 14.289528 15.989471 14.222158 7.827980 2.347191 4.119698 12.126885 6.989725 4.307499 6.636550 4.788012 14.301910 12.839499 10.755131 8.006823 14.645268 9.904490 10.351530 8.528203 9.044288 6.157291 2.445838 3.802400 1.381846 2.762897 0.000000 11.119311 11.186640 15.261677 12.933413 12.799466 14.637169 16.107091 14.219435 8.250599 4.120113 2.351065 12.081881 6.317022 4.728515 6.524303 4.368430 14.374118 12.946782 10.703073 7.901929 14.781485 10.058584 10.072719 8.688605 8.707816 5.737075 2.447670 3.828268 2.767885 1.381775 2.423095 0.000000 11.526109 12.043706 15.798958 13.539084 13.243255 15.089200 16.685596 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1.021132 2.422446 8.314473 6.899140 4.723237 2.076536 8.661184 3.904842 4.489428 2.520151 3.368106 2.019068 3.895820 2.414983 4.694184 4.867407 6.057067 6.195067 6.690288 8.680799 3.757309 0.000000 8.268278 7.384883 11.645434 9.165911 9.345892 11.454378 12.763686 11.024497 5.656705 4.324319 2.419944 8.597472 2.385571 3.172140 3.214659 1.013674 10.820471 9.364424 7.222495 4.474606 11.454195 6.871664 6.393660 5.592296 5.004223 2.023585 2.539245 2.057198 3.743878 2.744121 4.741573 3.988146 4.828851 10.983423 4.562957 3.422003 0.000000 11.232282 12.486034 15.603885 13.506771 12.940877 14.776313 16.555092 14.839802 8.368453 2.567345 5.201543 12.782158 7.875899 4.988437 7.399968 5.683513 14.897538 13.433390 11.427197 8.737232 15.212752 10.513480 11.100650 9.157928 9.826129 7.011820 3.412778 4.646327 2.133657 3.844693 1.082124 3.413601 2.170121 15.355078 9.783037 6.758080 5.687640 0.000000 11.882948 11.639024 15.944383 13.574237 13.550663 15.367677 16.753320 14.830081 9.059701 5.201919 2.571250 12.702915 6.787910 5.624143 7.217706 5.044732 15.018653 13.614131 11.336932 8.562916 15.442195 10.767834 10.631377 9.419738 9.266580 6.343923 3.413965 4.682187 3.849610 2.134387 3.414566 1.082085 2.170943 15.179454 8.868423 6.974724 4.542641 4.327149 0.000000 12.580077 13.100022 16.877514 14.614100 14.315614 16.154603 17.761305 15.916494 9.670875 4.488749 4.491972 13.812993 8.209629 6.082460 8.237091 6.148929 16.056744 14.604828 12.430468 9.631022 16.422657 11.668302 11.898907 10.283795 10.545306 7.557215 3.896443 5.388264 3.368450 3.366075 2.145705 2.145335 1.082718 16.368870 10.299568 7.769179 5.833882 2.500942 2.502858 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4006,-2.2721,-.5618;2.4708,3.1722,-.145;6.7308,.1867,1.4569;4.3203,1.3931,1.5916;4.1732,-.7612,1.4947;6.0303,-2.0611,-.1093;7.6809,-.8421,-.8161;5.7533,-.7394,-1.8154;-.4737,-1.8714,-.3129;-6.1158,-2.2124,1.4317;-6.3988,1.5714,-1.3883;3.705,.4388,-.3663;-2.5076,2.5479,.3913;-4.0144,-1.2756,-.1815;-1.8864,.3679,-.0184;-4.1335,.9759,.213;5.9641,.3023,.313;4.4904,.3341,.7497;2.3196,.4484,-.2196;-.4956,.4762,-.0827;6.3489,-.8581,-.619;1.6028,-.7508,-.3072;1.6151,1.6468,-.1196;.2199,-.7178,-.2289;.2276,1.6699,-.0417;-2.7799,1.3693,.2022;-6.1787,-.3166,.0181;-4.6864,-.264,.0002;-6.847,-1.333,.7098;-6.9936,.575,-.6852;-8.2227,-1.463,.7183;-8.3716,.4796,-.7224;-8.9827,-.5495,-.0099;6.1981,1.2395,-.1944;-.2891,2.6117,.0379;-2.2935,-.5618,-.1305;-4.758,1.7565,.3808;-8.6786,-2.2633,1.2862;-8.941,1.196,-1.2999;-10.0615,-.6406,-.0211; 0.3197108 0.0380164 0.0356273 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= 1366 RedAO= T EigKep= 1.08D-06 NBF= 1366 NBsUse= 1360 1.00D-06 EigRej= 8.46D-07 NBFU= 1360 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= 1400 1400 1400 1400 1400 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85975952377 -2806.99268004140 -0.132920517632 -2806.99252131431 0.000158727088 -2806.99394663440 -0.001425320092 -2806.99406569103 -0.000119056624 -2806.99407148240 -0.000005791371 -2806.99407324482 -0.000001762424 -2806.99407332252 -0.000000077703 -2806.99407333800 -0.000000015474 -2806.99407333857 -0.000000000574 -2806.99407333837 0.000000000206 -2806.99407333857 -0.000000000208 -2806.99407334 12 2.797835973933e+03 -1.435168444955e+04 4.888042814032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410659474 LenY= 1408211814 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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25.78946 26.08546 26.29873 27.06497 27.36899 28.41766 28.48733 36.11040 36.16733 50.27898 50.42477 50.45874 66.96703 67.01260 67.01755 67.02096 67.02275 67.02743 67.02757 67.05188 67.06662 216.06968 216.22969 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 31 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H -0.276792 -0.341918 -0.537235 -0.490909 -0.464396 -0.468760 -0.492245 -0.461819 -0.584821 -0.580345 -0.568594 -0.606732 -0.843807 -0.824772 -1.054969 -0.836932 0.300845 1.035565 -0.031016 0.805066 1.501825 1.011206 0.504700 -0.074958 -0.350574 1.487226 1.563490 0.800951 -0.266867 -0.089068 -0.168849 -0.228722 -0.028634 0.244493 0.202154 0.413545 0.289302 0.173403 0.174704 0.165259 -0.00000 -10.3200 2.1121 -1.2870 10.6123 -116.6374 -212.0949 -201.1947 7.3750 -9.0607 -2.9036 60.0049 -35.4526 -24.5523 7.3750 -9.0607 -2.9036 -860.7246 -45.4062 3.2072 78.9126 61.6638 -34.6400 30.5895 -11.5050 -2.0213 2.7824 -20415.3108 -2868.5289 -812.3232 622.5328 -249.6866 -46.7459 -13.9362 8.1435 -4.9608 -5206.8071 -5079.1521 -612.1762 -169.4488 -21.1054 -43.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Single Point Noviflumuron CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.9940733 RMSD=2.506e-09 Dipole=-4.0577092,0.1193644,-0.9761915 Quadrupole=44.6655508,-23.555002,-21.1105487,-1.7019729,-8.3186613,4.4000881 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.2992109756 -1.833346872 1.4128490512 0 2.3739289044 1.905008057 -2.5668044121 0 6.6257072144 1.2885388894 0.775211224 0 4.2160528928 2.1456362625 -0.0869078788 0 4.0668988874 0.7191652135 1.530234955 0 5.92767167 -1.3421753731 1.5424065681 0 7.581766712 -1.1254885321 0.154262958 0 5.6573832877 -1.8429965681 -0.5577244196 0 -0.5754350041 -1.3932518447 1.2487203296 0 -6.2234088489 -0.2579382268 2.592337395 0 -6.4934374296 -0.0829105518 -2.1242305428 0 3.6058255757 0.0209791396 -0.5727138625 0 -2.6067824232 1.9225696232 -1.7582334248 0 -4.1158832644 -0.9235516969 0.8570286212 0 -1.9866208924 0.2376492376 -0.3150880702 0 -4.233782158 0.7951986697 -0.6499262112 0 5.8626588799 0.4685983491 -0.0342104365 0 4.3876495606 0.826094997 0.2106828906 0 2.2200348781 0.1388101794 -0.4921721342 0 -0.5955732238 0.2579574872 -0.4358023958 0 6.2491058467 -0.984388258 0.2865434327 0 1.5022164088 -0.6825435448 0.3851145289 0 1.5164929988 0.9669115217 -1.3649777214 0 0.1191460198 -0.6033211144 0.4046041845 0 0.1287780464 1.0395927104 -1.3380257914 0 -2.8797398998 1.0358559711 -0.9593577383 0 -6.2798134064 -0.1706956783 0.2290313476 0 -4.7874225237 -0.1489008563 0.1809973019 0 -6.9513423428 -0.2701879862 1.4526169249 0 -7.0915525081 -0.1609686501 -0.9088024779 0 -8.327192647 -0.3475439284 1.5553374239 0 -8.4695104292 -0.2521492616 -0.8616928905 0 -9.0838932353 -0.3434310772 0.3850929973 0 6.09931599 0.6613227803 -1.0817957808 0 -0.3870980114 1.6912141819 -2.0232622905 0 -2.3943764666 -0.4333062896 0.3378011206 0 -4.8580309315 1.4142060892 -1.1545825576 0 -8.7857103514 -0.4077113961 2.5336696286 0 -9.0362692706 -0.2538467128 -1.7834784402 0 -10.162770924 -0.4111930781 0.4459906509