Gaussian 16 GINC-DEPAZ10 ALCAMI Optimization Noviflumuron CONF7 octanol 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=n-Octanol) 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:2.0863,-2.6191,-.7913;2.3826,2.7592,-.8761;6.0194,.9677,-.9036;4.0612,1.0912,1.0188;3.9215,-1.0459,1.087;6.5465,-1.3459,1.6862;6.7197,.7998,1.7711;7.9634,-.3224,.4276;-.7224,-2.1094,-.515;-6.0496,.8794,2.2743;-6.6812,-1.3252,-1.7909;3.4868,-.0002,-.8397;-2.543,2.4263,-.2075;-4.2654,-1.3214,-.1453;-2.0527,.1992,-.3532;-4.2355,.9531,-.063;5.7119,-.15,-.1708;4.2562,-.0183,.2861;2.1293,.0858,-.6967;-.6714,.2395,-.4822;6.7413,-.2509,.9549;1.364,-1.0753,-.6507;1.4781,1.3091,-.6845;-.0076,-.9849,-.5475;.0997,1.3949,-.5757;-2.8792,1.2622,-.2127;-6.3173,-.2051,.2232;-4.8456,-.264,-.0059;-6.875,.3551,1.3638;-7.194,-.7753,-.6901;-8.2338,.3699,1.5964;-8.5603,-.7709,-.5097;-9.0699,-.1931,.6438;5.8001,-1.0402,-.8008;-.3631,2.3671,-.565;-2.4993,-.7152,-.3488;-4.8189,1.7782,.0028;-8.628,.8092,2.5027;-9.2105,-1.2096,-1.2548;-10.1392,-.1844,.8045; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470792/Gau-4126972.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470792/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Noviflumuron CONF7 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1.7198 1.3714 1.3438 1.3452 1.3311 1.3307 1.3329 1.3329 1.3362 1.333 1.3637 1.3677 1.2117 1.2142 1.3879 1.3538 1.0176 1.3991 1.3626 1.0127 1.5314 1.5287 1.0942 1.3913 1.3859 1.3943 1.3922 1.3785 1.3853 1.0768 1.4906 1.3877 1.3885 1.3786 1.3782 1.3869 1.0816 1.3871 1.0818 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 118.3296 126.471 117.5996 115.923 129.4874 112.6701 117.841 107.6068 107.2368 109.7141 115.2189 108.5644 108.4192 105.6654 110.9296 111.8137 111.1786 110.397 106.9265 119.7977 121.5186 118.5444 116.9149 125.5642 117.51 108.0694 107.9065 111.1191 107.4505 112.8663 109.2468 121.2155 119.0529 119.673 119.7479 118.6716 121.5274 118.9732 118.694 122.3322 120.3297 120.6986 118.9717 125.8313 118.7396 115.4291 122.6185 120.4075 116.9115 123.9918 121.5924 114.4081 118.0518 119.3144 122.6258 118.0113 119.392 122.5869 118.2895 120.3302 121.38 118.3199 120.2943 121.3858 121.2506 119.3934 119.3557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -59.0825 58.1893 178.7602 -92.7102 91.6424 176.832 -4.4056 -2.2054 176.557 1.7786 -178.2567 -179.1699 0.7948 -178.2822 1.7505 2.1785 -177.7888 -3.6351 177.3598 175.8841 -3.1209 -58.5716 -175.9024 63.0294 60.9728 -56.358 -177.4261 -177.2513 65.4179 -55.6503 -177.4615 60.9542 -58.516 62.79 -58.7942 -178.2645 -59.0641 179.3516 59.8814 -0.8449 -178.0332 174.9314 -2.2569 0.9311 178.2446 -174.7692 2.5443 1.5267 -178.7624 -177.3383 2.3726 179.1625 -0.8503 -2.0817 177.9055 2.2628 -177.4489 179.512 -0.1997 176.9996 -2.9879 -0.342 179.6706 119.7101 -61.2584 -57.3231 121.7085 1.1735 -177.7876 178.304 -0.6571 -2.5055 178.6447 -179.7032 1.447 -179.3072 0.5283 -0.3587 179.4768 179.9888 -0.0087 -1.1766 178.8259 0.6584 -179.5299 -179.1753 0.6363 0.0816 -179.7302 -179.9209 0.2673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3855.2539379456 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= 1.11D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 8.96D-07 NBFU= 781 Berny optimization. local minimum Step number 16 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00404 0.00735 0.00809 0.01596 0.01792 0.01842 0.01939 0.02062 0.02101 0.02138 0.02194 0.02220 0.02235 0.02253 0.02258 0.02262 0.02277 0.02288 0.02290 0.02294 0.02308 0.02317 0.02322 0.02344 0.02354 0.02673 0.02905 0.04478 0.04620 0.05350 0.05583 0.05750 0.08252 0.08727 0.08788 0.09647 0.10105 0.15724 0.15906 0.15995 0.16001 0.16010 0.16082 0.17147 0.17819 0.20842 0.21999 0.22250 0.22890 0.23224 0.23377 0.23486 0.23971 0.24072 0.24650 0.24938 0.24971 0.24980 0.24992 0.24995 0.24998 0.25000 0.25049 0.25054 0.25145 0.25485 0.26313 0.27990 0.29296 0.29329 0.30664 0.31580 0.34169 0.34337 0.34635 0.35775 0.35803 0.35838 0.36230 0.36559 0.39069 0.42457 0.43090 0.43402 0.44641 0.44744 0.45236 0.45791 0.46984 0.47031 0.47428 0.47900 0.48381 0.48460 0.48976 0.49295 0.49562 0.50011 0.50727 0.51353 0.53466 0.54159 0.55071 0.56378 0.57041 0.57804 0.58609 0.58902 0.59192 0.59602 0.70529 0.98220 0.99352 -4.47249105e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 3.28330 3.30504 2.60877 2.56864 2.57547 2.53841 2.53888 2.54442 2.54850 2.56383 2.55349 2.59116 2.62733 2.30819 2.31486 2.63861 2.57371 1.92999 2.66598 2.59782 1.91513 2.90766 2.90563 2.06285 2.64591 2.63491 2.64588 2.63995 2.61919 2.62619 2.03613 2.82581 2.63990 2.64259 2.61206 2.61236 2.63250 2.04557 2.63340 2.04561 2.04684 2.07149 2.21616 2.05276 2.01427 2.26299 1.95582 2.06430 1.88616 1.87425 1.91450 2.00648 1.89411 1.88730 1.84318 1.94662 1.94705 1.94611 1.91558 1.86653 2.09240 2.11295 2.07341 2.03668 2.18926 2.05709 1.88898 1.88334 1.93881 1.87669 1.96834 1.90485 2.12139 2.08134 2.07975 2.09486 2.06620 2.12166 2.06234 2.08375 2.13704 2.09565 2.09493 2.09257 2.20037 2.07308 2.00974 2.15388 2.10573 2.02248 2.15166 2.12091 2.01057 2.06353 2.06686 2.15262 2.06830 2.06700 2.14751 2.06511 2.08704 2.13103 2.06913 2.08507 2.12898 2.10939 2.08667 2.08712 -0.88948 1.16643 -3.02260 -1.63761 1.60608 3.12611 -0.03471 -0.01508 3.10729 0.00792 -3.13701 -3.13407 0.00419 -3.12235 0.02232 0.00579 -3.13272 -0.05025 3.10147 3.10550 -0.02597 -1.04150 -3.07820 1.09135 1.05126 -0.98544 -3.09908 -3.11654 1.12994 -0.98369 -3.06409 1.09493 -0.98963 1.11976 -1.00440 -3.08896 -0.99933 -3.12350 1.07513 0.00169 -3.09906 3.04349 -0.05726 -0.00756 3.10095 -3.04814 0.06037 0.01828 -3.13446 -3.10560 0.02484 3.13844 -0.01192 -0.02257 3.11025 0.04406 -3.08626 -3.13742 0.01545 3.08909 -0.04374 -0.01995 3.13041 2.27373 -0.87780 -0.81541 2.31625 0.03486 -3.08591 3.12629 0.00553 -0.06965 3.10168 3.12061 0.00876 -3.13286 0.00375 -0.01214 3.12447 -3.12753 0.01340 -0.01566 3.12527 0.00481 -3.13739 -3.13167 0.00932 0.00849 -3.13249 -3.13242 0.00978 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 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-0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00016 0.00011 0.00006 -0.00000 -0.00019 -0.00017 -0.00015 -0.00013 -0.00007 -0.00003 -0.00011 -0.00007 -0.00007 -0.00011 -0.00002 -0.00006 0.00003 0.00008 -0.00003 0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 -0.00000 -0.00017 -0.00018 -0.00016 -0.00020 -0.00021 -0.00019 -0.00017 -0.00017 -0.00016 -0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00005 -0.00010 -0.00001 -0.00002 0.00001 -0.00004 -0.00000 -0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00003 0.00004 0.00000 0.00009 0.00006 0.00001 -0.00002 0.00007 0.00002 0.00004 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 3.28330 3.30505 2.60877 2.56861 2.57549 2.53840 2.53889 2.54442 2.54850 2.56383 2.55352 2.59117 2.62732 2.30818 2.31486 2.63861 2.57372 1.92999 2.66600 2.59781 1.91514 2.90766 2.90563 2.06285 2.64591 2.63491 2.64588 2.63995 2.61919 2.62619 2.03613 2.82581 2.63990 2.64259 2.61205 2.61236 2.63251 2.04557 2.63340 2.04561 2.04684 2.07148 2.21619 2.05275 2.01425 2.26298 1.95581 2.06432 1.88619 1.87426 1.91450 2.00647 1.89410 1.88729 1.84318 1.94663 1.94709 1.94608 1.91554 1.86654 2.09242 2.11294 2.07341 2.03666 2.18929 2.05708 1.88897 1.88335 1.93882 1.87668 1.96835 1.90484 2.12139 2.08135 2.07974 2.09486 2.06620 2.12167 2.06234 2.08374 2.13705 2.09564 2.09494 2.09257 2.20038 2.07307 2.00973 2.15389 2.10574 2.02246 2.15168 2.12091 2.01055 2.06352 2.06686 2.15263 2.06831 2.06697 2.14753 2.06512 2.08703 2.13102 2.06913 2.08508 2.12898 2.10938 2.08668 2.08713 -0.88931 1.16659 -3.02248 -1.63755 1.60608 3.12592 -0.03488 -0.01523 3.10716 0.00785 -3.13704 -3.13418 0.00412 -3.12243 0.02220 0.00577 -3.13278 -0.05022 3.10155 3.10547 -0.02594 -1.04153 -3.07823 1.09136 1.05125 -0.98545 -3.09905 -3.11658 1.12990 -0.98370 -3.06427 1.09475 -0.98979 1.11956 -1.00461 -3.08915 -0.99950 -3.12367 1.07498 0.00167 -3.09912 3.04353 -0.05726 -0.00760 3.10101 -3.04824 0.06036 0.01825 -3.13445 -3.10564 0.02484 3.13842 -0.01191 -0.02258 3.11027 0.04406 -3.08629 -3.13739 0.01545 3.08919 -0.04367 -0.01994 3.13038 2.27380 -0.87777 -0.81537 2.31624 0.03482 -3.08596 3.12629 0.00551 -0.06963 3.10172 3.12060 0.00876 -3.13286 0.00375 -0.01211 3.12449 -3.12751 0.01342 -0.01564 3.12528 0.00480 -3.13740 -3.13167 0.00932 0.00848 -3.13251 -3.13242 0.00977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000697 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.293258e-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 1.7374 1.7489 1.3805 1.3593 1.3629 1.3433 1.3435 1.3465 1.3486 1.3567 1.3513 1.3712 1.3903 1.2214 1.225 1.3963 1.3619 1.0213 1.4108 1.3747 1.0134 1.5387 1.5376 1.0916 1.4002 1.3943 1.4001 1.397 1.386 1.3897 1.0775 1.4954 1.397 1.3984 1.3822 1.3824 1.3931 1.0825 1.3935 1.0825 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 118.6874 126.9767 117.6142 115.4091 129.6599 112.0602 118.2756 108.0692 107.3866 109.6927 114.9626 108.5248 108.1346 105.6064 111.5333 111.5578 111.5037 109.7544 106.9442 119.886 121.0631 118.7978 116.6932 125.4356 117.8625 108.2303 107.9072 111.0858 107.5262 112.7777 109.1396 121.5468 119.2518 119.1606 120.0269 118.3847 121.5621 118.1635 119.3899 122.4435 120.072 120.0305 119.8956 126.0716 118.7785 115.1496 123.408 120.6496 115.8794 123.2809 121.5195 115.197 118.2315 118.4221 123.3361 118.5048 118.4304 123.0435 118.3221 119.5784 122.0988 118.5526 119.4657 121.9816 120.8592 119.5576 119.5833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -50.9633 66.8316 -173.182 -93.828 92.0218 179.1128 -1.9885 -0.8643 178.0345 0.4537 -179.7376 -179.5689 0.2399 -178.8976 1.2788 0.3318 -179.4919 -2.879 177.7011 177.932 -1.4879 -59.6737 -176.368 62.5295 60.2327 -56.4617 -177.5641 -178.5648 64.7409 -56.3615 -175.5596 62.7348 -56.7014 64.1575 -57.5481 -176.9843 -57.2576 -178.9632 61.6006 0.097 -177.5632 174.3793 -3.2809 -0.4333 177.6716 -174.6458 3.4591 1.0472 -179.5915 -177.9379 1.4234 179.8195 -0.6832 -1.2934 178.2039 2.5242 -176.8295 -179.7612 0.8851 176.992 -2.506 -1.143 179.359 130.2749 -50.294 -46.7196 132.7115 1.9971 -176.8094 179.1234 0.3169 -3.9909 177.7134 178.7975 0.5018 -179.4998 0.2147 -0.6954 179.0191 -179.1942 0.7679 -0.8973 179.0647 0.2755 -179.7591 -179.4314 0.534 0.4866 -179.4787 -179.4745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471766815 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0851287999997 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0.3308801 0.0361502 0.0345040 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= 741 741 741 741 741 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= 1.19D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 9.43D-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= 736 736 736 736 736 MxSgAt= 40 MxSgA2= 40. 1 3.82437108e+00 2.85510719e-01 -7.42341750e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.006233987 -0.013733061 -0.001497851 0.006691316 0.013306131 -0.002051017 0.002277150 0.006077604 -0.005193997 0.000614681 0.011269123 0.008523814 -0.001419950 -0.011297073 0.008736247 -0.002350617 -0.011020006 0.006251131 -0.001407022 0.010696565 0.007010454 0.011514898 -0.000680281 -0.006060295 -0.009639349 -0.009589825 0.000934433 0.008693132 0.006728737 0.010457958 0.004787653 -0.006128980 -0.013451105 0.010416839 -0.001262911 -0.010373887 0.004276855 0.016603903 0.000086811 0.008185667 -0.014506796 -0.001565662 -0.000168388 -0.004359915 -0.000517702 -0.003535165 0.003827513 0.000245151 -0.000902465 -0.004470338 -0.002698204 0.003414475 -0.001204015 -0.004763045 -0.008294913 0.000915091 0.002481232 0.002235913 0.001054943 -0.000650166 -0.004332199 -0.000620043 -0.002709040 -0.001568007 0.003304053 -0.000863817 -0.004668556 -0.003696351 -0.000526827 0.002938118 0.005176075 0.000339689 -0.001488200 0.004746338 0.000861140 -0.001188682 -0.005181311 -0.000143589 0.002293376 -0.000640872 0.000114209 -0.008835243 0.005038191 0.000782797 -0.006627570 -0.002674280 -0.005429964 -0.004539923 0.002801410 0.006927470 -0.002472329 0.002066302 0.004061206 -0.003409920 -0.002064021 -0.003313550 -0.005053646 0.000085236 0.000887911 -0.000248195 0.000985052 0.001501746 -0.001294492 -0.000464780 0.000103884 -0.001216500 -0.002122109 0.000331006 -0.000142581 0.001105831 0.000875958 0.000965537 0.000530518 0.001008825 0.000651490 -0.000561463 -0.001047350 -0.001387177 -0.000040185 0.000333994 0.016603903 0.005481633 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2806.86652558984 -2806.86653003670 -0.000004446866 -2806.86653005154 -0.000000014835 -2806.86653007610 -0.000000024560 -2806.86653007828 -0.000000002186 -2806.86653007822 0.000000000059 -2806.86653007842 -0.000000000195 -2806.86653007813 0.000000000293 -2806.86653007834 -0.000000000217 -2806.86653008 9 2.798549157308e+03 -1.428453956352e+04 4.853688939305e+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) PT169230.500S Tue Sep 3 00:53:13 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 0.342120 0.406691 -0.111916 -0.070087 -0.063932 -0.101788 -0.105041 -0.120691 -0.159850 -0.160007 -0.163247 0.045149 -0.421241 -0.360218 -0.346937 -0.201032 -0.112374 -0.461192 -1.547672 -0.006430 0.488767 1.064158 0.293836 -0.434789 0.099438 0.564389 1.947141 -0.396041 -1.130638 -0.809623 0.303029 0.281756 -0.370165 0.292309 0.212735 0.384917 0.392655 0.175873 0.175837 0.184111 -0.00000 -101.58129 -101.57182 -24.73978 -24.73773 -24.73725 -24.72720 -24.72702 -24.72486 -24.71593 -24.71542 -24.71162 -19.21127 -19.14034 -19.12543 -14.38422 -14.37935 -10.45940 -10.43677 -10.34306 -10.32971 -10.31816 -10.29602 -10.29237 -10.29129 -10.28212 -10.27399 -10.26682 -10.26493 -10.22397 -10.20864 -10.20679 -10.19803 -10.19737 -9.49579 -9.48646 -7.26093 -7.25137 -7.25043 -7.24984 -7.24117 -7.24067 -1.34834 -1.31340 -1.26571 -1.26191 -1.25754 -1.25476 -1.25200 -1.25124 -1.24234 -1.12984 -1.10360 -1.08102 -0.98228 -0.95798 -0.93040 -0.89984 -0.89717 -0.85158 -0.84323 -0.80438 -0.79132 -0.77828 -0.76373 -0.74487 -0.71070 -0.69378 -0.67645 -0.65539 -0.65371 -0.64606 -0.63746 -0.63245 -0.62997 -0.61369 -0.60623 -0.60267 -0.59786 -0.58847 -0.58385 -0.56395 -0.55741 -0.55178 -0.54204 -0.53744 -0.52368 -0.51371 -0.51186 -0.50550 -0.50137 -0.50034 -0.49794 -0.49200 -0.48806 -0.48611 -0.48345 -0.47725 -0.47422 -0.47189 -0.47067 -0.46531 -0.46166 -0.46083 -0.45950 -0.45446 -0.44964 -0.44429 -0.43964 -0.43843 -0.43586 -0.41532 -0.41299 -0.41054 -0.40258 -0.39621 -0.39086 -0.38973 -0.38387 -0.37990 -0.37137 -0.36896 -0.34354 -0.33345 -0.32212 -0.31939 -0.31409 -0.30633 -0.28436 -0.27231 -0.26945 -0.25459 -0.07651 -0.04995 -0.04265 -0.03209 -0.02907 -0.01272 -0.00351 -0.00001 0.00589 0.01443 0.01539 0.01886 0.02400 0.02850 0.03429 0.03659 0.03973 0.04247 0.04380 0.05007 0.05105 0.05479 0.05585 0.06271 0.06577 0.06668 0.06892 0.07235 0.07415 0.08164 0.08470 0.08542 0.08658 0.08957 0.09369 0.09633 0.09948 0.10392 0.10647 0.10933 0.11093 0.11267 0.11409 0.11801 0.11922 0.12334 0.12569 0.12808 0.13139 0.13592 0.13682 0.13898 0.14118 0.14281 0.14568 0.15020 0.15258 0.15587 0.15908 0.16295 0.16368 0.16726 0.17008 0.17179 0.17337 0.17613 0.17755 0.17807 0.18228 0.18529 0.18785 0.19091 0.19216 0.19635 0.19874 0.19957 0.20440 0.20503 0.20569 0.21067 0.21294 0.21637 0.21994 0.22066 0.22212 0.22686 0.22870 0.23088 0.23146 0.23330 0.23754 0.24129 0.24460 0.24588 0.24753 0.25103 0.25282 0.25468 0.25648 0.25882 0.26172 0.26575 0.26797 0.26857 0.26958 0.27354 0.27581 0.28021 0.28150 0.28567 0.29018 0.29346 0.29646 0.29871 0.30371 0.30599 0.30728 0.31261 0.31481 0.31988 0.32031 0.32315 0.32622 0.32822 0.33197 0.33327 0.33738 0.33946 0.34205 0.34349 0.34729 0.34931 0.35010 0.35521 0.35617 0.35884 0.36240 0.36458 0.36988 0.37258 0.37320 0.37546 0.37993 0.38082 0.38561 0.38622 0.39008 0.39135 0.39733 0.39894 0.40777 0.41122 0.41573 0.41805 0.42111 0.42660 0.42852 0.43391 0.43739 0.44068 0.44516 0.44811 0.45678 0.45798 0.46301 0.46560 0.46800 0.47522 0.47992 0.48397 0.48813 0.49311 0.49957 0.50484 0.51018 0.51549 0.51714 0.52311 0.52780 0.53324 0.53862 0.54963 0.55088 0.55843 0.56721 0.56902 0.57808 0.58251 0.58805 0.59028 0.59348 0.59721 0.60201 0.60993 0.61275 0.61661 0.62044 0.62687 0.62897 0.63270 0.64069 0.64844 0.66184 0.66330 0.66640 0.67324 0.67679 0.67952 0.68706 0.69128 0.69369 0.70026 0.70353 0.70731 0.71382 0.71563 0.71838 0.72571 0.73389 0.73928 0.74151 0.75152 0.75374 0.75621 0.76007 0.77962 0.80141 0.80546 0.81469 0.81773 0.83063 0.83316 0.83357 0.84044 0.84815 0.85070 0.85652 0.86447 0.86750 0.87157 0.88491 0.88977 0.89150 0.90536 0.90967 0.91886 0.92010 0.92152 0.93065 0.94555 0.94634 0.95172 0.95810 0.96274 0.96656 0.98119 0.98403 0.99555 0.99798 1.00434 1.00937 1.01694 1.02065 1.02212 1.02634 1.03437 1.04697 1.05137 1.05697 1.06359 1.07648 1.08135 1.09080 1.10181 1.11683 1.13649 1.14286 1.14995 1.16185 1.16343 1.16981 1.17472 1.18468 1.18657 1.19683 1.20330 1.21250 1.21984 1.22825 1.23854 1.24467 1.25153 1.26205 1.27359 1.28192 1.28640 1.29053 1.30098 1.30487 1.30672 1.31927 1.33475 1.34277 1.35554 1.36639 1.38212 1.38847 1.39363 1.40051 1.40709 1.40737 1.41803 1.42279 1.42710 1.42860 1.43038 1.43316 1.43536 1.43645 1.44526 1.45593 1.46362 1.46738 1.47221 1.47401 1.48727 1.49357 1.49876 1.50583 1.51555 1.51982 1.52285 1.52929 1.53264 1.53820 1.54706 1.54738 1.55431 1.55574 1.56120 1.56354 1.57277 1.58311 1.58666 1.59253 1.60227 1.60917 1.62122 1.62589 1.63603 1.63793 1.64263 1.64934 1.65872 1.66443 1.67868 1.68782 1.69895 1.72409 1.73262 1.74493 1.74970 1.76100 1.76182 1.77074 1.77681 1.78329 1.78547 1.80053 1.80667 1.81588 1.82554 1.83425 1.84713 1.85602 1.86127 1.87103 1.87770 1.87903 1.89048 1.89608 1.89891 1.92108 1.92474 1.93720 1.95139 1.95743 1.96740 1.96849 1.98993 1.99363 2.00218 2.01023 2.01425 2.03181 2.03513 2.05108 2.05524 2.06750 2.07702 2.09653 2.10382 2.11778 2.14045 2.14937 2.15727 2.16669 2.18640 2.19864 2.20249 2.21352 2.23642 2.24904 2.26939 2.27416 2.27861 2.28230 2.28724 2.29129 2.30708 2.31841 2.32125 2.33093 2.36437 2.37456 2.39700 2.41453 2.43125 2.44024 2.44381 2.47147 2.48091 2.49087 2.53123 2.56114 2.58478 2.61113 2.62560 2.64784 2.65436 2.68107 2.68945 2.69398 2.70616 2.71947 2.73282 2.73340 2.74623 2.74755 2.75511 2.75922 2.76394 2.77744 2.78606 2.79178 2.80806 2.83543 2.84393 2.85006 2.86147 2.86264 2.86417 2.87909 2.88606 2.90185 2.90985 2.91818 2.91996 2.92979 2.94442 2.95258 2.96722 2.98219 3.00691 3.05605 3.06543 3.06851 3.07322 3.09304 3.10042 3.12347 3.12790 3.15227 3.16007 3.16899 3.17418 3.20877 3.22813 3.26748 3.27865 3.31248 3.31774 3.33401 3.33848 3.34433 3.37257 3.37652 3.39319 3.45743 3.51113 3.52418 3.52765 3.55675 3.57059 3.60720 3.61670 3.64335 3.66078 3.68916 3.70409 3.72652 3.73060 3.73526 3.74898 3.75081 3.75646 3.75848 3.76797 3.77375 3.77482 3.77554 3.78131 3.78241 3.78695 3.79879 3.80758 3.82185 3.85247 3.85448 3.86025 3.87247 3.87759 3.88877 3.89279 3.90425 3.92919 3.95610 3.95892 3.95949 3.96353 3.98180 3.99954 4.00210 4.02340 4.04939 4.05359 4.06781 4.09337 4.09563 4.10225 4.10393 4.10820 4.11949 4.17464 4.17807 4.21033 4.24738 4.28058 4.58294 4.68124 4.75039 4.80726 4.81066 4.83647 4.84235 4.84972 4.86389 4.88435 4.91055 4.91649 4.92753 4.96536 5.05048 5.06962 5.16579 5.18043 5.26888 5.32952 5.37377 5.75070 5.76357 5.83552 6.28941 6.29694 6.30313 6.30912 6.31932 6.33754 6.34500 6.34704 6.35574 6.37814 6.38622 6.39654 6.42875 6.43995 6.45792 6.46679 6.47086 6.48873 6.50595 6.56737 6.63173 6.70794 6.73046 6.73583 6.75006 6.77373 6.77898 9.80020 9.81057 23.42915 23.46911 23.50412 23.57357 23.69995 23.82392 23.82898 23.84377 23.84719 23.90273 23.94478 23.97757 24.00152 24.03057 24.06782 24.10254 24.16623 25.88029 25.88083 26.26492 26.27604 26.63154 26.82475 35.58809 35.65073 49.91972 49.99990 50.02401 66.72716 66.73936 66.76452 66.77828 66.78354 66.78614 66.79393 66.80186 66.82756 215.79913 215.80953 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 0.387789 0.416354 -0.110173 -0.069717 -0.070713 -0.103184 -0.105466 -0.123699 -0.169055 -0.168530 -0.171022 0.040701 -0.422147 -0.373359 -0.344959 -0.232038 -0.114156 -0.430452 -1.513395 -0.150305 0.481987 0.928008 0.452396 -0.360398 0.050050 0.554349 2.244459 -0.318916 -1.241230 -1.020182 0.308154 0.303491 -0.389765 0.292669 0.215740 0.389935 0.390410 0.179171 0.179111 0.188085 -0.00000 4.01257315e+00 2.50673864e-01 -1.39910531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.1989 0.6371 -0.3556 10.2250 -122.3225 -212.0864 -200.4753 -21.6867 12.9726 -3.6784 55.9722 -33.7917 -22.1806 -21.6867 12.9726 -3.6784 867.1579 21.8833 24.4904 -79.3991 14.9910 36.0092 -36.0427 4.1436 9.2922 4.0548 -21951.6497 -2537.9195 -1041.1820 -623.1833 794.3436 13.7651 -24.9564 -122.5112 -24.8772 -5444.0895 -5206.9457 -601.4409 -209.7421 -5.7358 -24.1441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2806.8665301 3.543E-9 7.729E-6 42.013036,-26.0162594,-15.9967766,-13.5532684,-12.0314212,0.7267875 C01 [X(C17H7Cl2F9N2O3)] -4.0092446 -0.24646 -0.2199345 0.000000174 -0.000002587 0.000022141 0.000000880 -0.000003446 -0.000015698 0.000001323 -0.000006438 -0.000003224 -0.000001102 -0.000001160 -0.000008726 0.000001935 0.000001241 0.000015238 -0.000001612 0.000019572 0.000012631 0.000001014 0.000016228 0.000000411 -0.000004212 0.000004362 0.000006899 0.000002282 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-0.000016376 0.000000472 -0.000001300 0.000005155 0.000000458 0.000004040 -0.000014611 -0.000001119 0.000014642 -0.000011942 0.000001282 -0.000010286 0.000007332 0.000000001 0.000003395 -0.000003097 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:2.0353,-2.698,-.8958;2.4547,2.7416,-.7112;5.9523,1.1498,-.8332;4.0393,.8432,1.1604;4.1165,-1.3136,.9506;6.7864,-1.4193,1.4525;6.7128,.7225,1.8344;8.0564,-.0627,.3226;-.7994,-2.108,-.5388;-6.1917,1.2583,2.0672;-6.6783,-1.607,-1.6573;3.509,-.0689,-.8353;-2.5309,2.4732,-.0929;-4.2886,-1.2864,-.1526;-2.057,.2268,-.2787;-4.2506,.9977,-.0106;5.7683,-.0756,-.2247;4.3138,-.1482,.272;2.1342,.0328,-.6552;-.6671,.2431,-.4115;6.8364,-.2082,.8735;1.342,-1.1217,-.6649;1.5079,1.2765,-.5844;-.0324,-.9988,-.535;.1292,1.3903,-.4524;-2.8783,1.3028,-.1286;-6.3615,-.1759,.1965;-4.8801,-.2244,-.001;-6.9772,.5392,1.2266;-7.2153,-.9147,-.6286;-8.3419,.5318,1.4463;-8.5873,-.9426,-.4616;-9.1453,-.2158,.5883;5.9271,-.8746,-.9513;-.3257,2.365,-.3898;-2.5232,-.6818,-.2932;-4.8185,1.831,.0904;-8.753,1.0963,2.2733;-9.1951,-1.5228,-1.1441;-10.2177,-.2326,.7397; Gaussian 16 GINC-DEPAZ10 ALCAMI Optimization Noviflumuron CONF7 octanol 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 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:2.0353,-2.698,-.8958;2.4547,2.7416,-.7112;5.9523,1.1498,-.8332;4.0393,.8432,1.1604;4.1165,-1.3136,.9506;6.7864,-1.4193,1.4525;6.7128,.7225,1.8344;8.0564,-.0627,.3226;-.7994,-2.108,-.5388;-6.1917,1.2583,2.0672;-6.6783,-1.607,-1.6573;3.509,-.0689,-.8353;-2.5309,2.4732,-.0929;-4.2886,-1.2864,-.1526;-2.057,.2268,-.2787;-4.2506,.9977,-.0106;5.7683,-.0756,-.2247;4.3138,-.1482,.272;2.1342,.0328,-.6552;-.6671,.2431,-.4115;6.8364,-.2082,.8735;1.342,-1.1217,-.6649;1.5079,1.2765,-.5844;-.0324,-.9988,-.535;.1292,1.3903,-.4524;-2.8783,1.3028,-.1286;-6.3615,-.1759,.1965;-4.8801,-.2244,-.001;-6.9772,.5392,1.2266;-7.2153,-.9147,-.6286;-8.3419,.5318,1.4463;-8.5873,-.9426,-.4616;-9.1453,-.2158,.5883;5.9271,-.8746,-.9513;-.3257,2.365,-.3898;-2.5232,-.6818,-.2932;-4.8185,1.831,.0904;-8.753,1.0963,2.2733;-9.1951,-1.5228,-1.1441;-10.2177,-.2326,.7397; Optimization Noviflumuron CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1.7374 1.7489 1.3805 1.3593 1.3629 1.3433 1.3435 1.3465 1.3486 1.3567 1.3513 1.3712 1.3903 1.2214 1.225 1.3963 1.3619 1.0213 1.4108 1.3747 1.0134 1.5387 1.5376 1.0916 1.4002 1.3943 1.4001 1.397 1.386 1.3897 1.0775 1.4954 1.397 1.3984 1.3822 1.3824 1.3931 1.0825 1.3935 1.0825 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 118.6874 126.9767 117.6142 115.4091 129.6599 112.0602 118.2756 108.0692 107.3866 109.6927 114.9626 108.5248 108.1346 105.6064 111.5333 111.5578 111.5037 109.7544 106.9442 119.886 121.0631 118.7978 116.6932 125.4356 117.8625 108.2303 107.9072 111.0858 107.5262 112.7777 109.1396 121.5468 119.2518 119.1606 120.0269 118.3847 121.5621 118.1635 119.3899 122.4435 120.072 120.0305 119.8956 126.0716 118.7785 115.1496 123.408 120.6496 115.8794 123.2809 121.5195 115.197 118.2315 118.4221 123.3361 118.5048 118.4304 123.0435 118.3221 119.5784 122.0988 118.5526 119.4657 121.9816 120.8592 119.5576 119.5833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -50.9633 66.8316 -173.182 -93.828 92.0218 179.1128 -1.9885 -0.8643 178.0345 0.4537 -179.7376 -179.5689 0.2399 -178.8976 1.2788 0.3318 -179.4919 -2.879 177.7011 177.932 -1.4879 -59.6737 -176.368 62.5295 60.2327 -56.4617 -177.5641 -178.5648 64.7409 -56.3615 -175.5596 62.7348 -56.7014 64.1575 -57.5481 -176.9843 -57.2576 -178.9632 61.6006 0.097 -177.5632 174.3793 -3.2809 -0.4333 177.6716 -174.6458 3.4591 1.0472 -179.5915 -177.9379 1.4234 179.8195 -0.6832 -1.2934 178.2039 2.5242 -176.8295 -179.7612 0.8851 176.992 -2.506 -1.143 179.359 130.2749 -50.294 -46.7196 132.7115 1.9971 -176.8094 179.1234 0.3169 -3.9909 177.7134 178.7975 0.5018 -179.4998 0.2147 -0.6954 179.0191 -179.1942 0.7679 -0.8973 179.0647 0.2755 -179.7591 -179.4314 0.534 0.4866 -179.4787 -179.4745 0.5602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00297 0.00422 0.00493 0.00640 0.00765 0.00950 0.01013 0.01209 0.01337 0.01738 0.01747 0.01757 0.01824 0.02013 0.02153 0.02167 0.02316 0.02347 0.02443 0.02604 0.02630 0.02900 0.02957 0.03391 0.03497 0.03673 0.03871 0.04375 0.05296 0.05709 0.06050 0.06181 0.08103 0.08683 0.09799 0.10347 0.10467 0.10560 0.10942 0.11620 0.12060 0.12803 0.13929 0.15441 0.15731 0.16104 0.17253 0.17902 0.18268 0.18511 0.18751 0.19019 0.19680 0.19876 0.19994 0.20554 0.20879 0.21076 0.21420 0.22013 0.22182 0.23118 0.23466 0.23818 0.24432 0.24790 0.24997 0.25162 0.25489 0.26386 0.27824 0.30098 0.30219 0.30782 0.31908 0.32986 0.33224 0.33807 0.33827 0.34317 0.35120 0.35702 0.35961 0.36271 0.36371 0.36644 0.36706 0.37490 0.38070 0.38106 0.39305 0.39989 0.40852 0.41526 0.42243 0.43254 0.43812 0.45296 0.45562 0.45962 0.46978 0.47394 0.47525 0.47859 0.49881 0.51113 0.51939 0.52029 0.52959 0.57219 0.67016 0.78402 0.79953 Angle between quadratic step and forces= 77.42 degrees. 1 2 0.00052979 0.00000016 0.00000008 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 3.28330 3.30504 2.60877 2.56864 2.57547 2.53841 2.53888 2.54442 2.54850 2.56383 2.55349 2.59116 2.62733 2.30819 2.31486 2.63861 2.57371 1.92999 2.66598 2.59782 1.91513 2.90766 2.90563 2.06285 2.64591 2.63491 2.64588 2.63995 2.61919 2.62619 2.03613 2.82581 2.63990 2.64259 2.61206 2.61236 2.63250 2.04557 2.63340 2.04561 2.04684 2.07149 2.21616 2.05276 2.01427 2.26299 1.95582 2.06430 1.88616 1.87425 1.91450 2.00648 1.89411 1.88730 1.84318 1.94662 1.94705 1.94611 1.91558 1.86653 2.09240 2.11295 2.07341 2.03668 2.18926 2.05709 1.88898 1.88334 1.93881 1.87669 1.96834 1.90485 2.12139 2.08134 2.07975 2.09486 2.06620 2.12166 2.06234 2.08375 2.13704 2.09565 2.09493 2.09257 2.20037 2.07308 2.00974 2.15388 2.10573 2.02248 2.15166 2.12091 2.01057 2.06353 2.06686 2.15262 2.06830 2.06700 2.14751 2.06511 2.08704 2.13103 2.06913 2.08507 2.12898 2.10939 2.08667 2.08712 -0.88948 1.16643 -3.02260 -1.63761 1.60608 3.12611 -0.03471 -0.01508 3.10729 0.00792 -3.13701 -3.13407 0.00419 -3.12235 0.02232 0.00579 -3.13272 -0.05025 3.10147 3.10550 -0.02597 -1.04150 -3.07820 1.09135 1.05126 -0.98544 -3.09908 -3.11654 1.12994 -0.98369 -3.06409 1.09493 -0.98963 1.11976 -1.00440 -3.08896 -0.99933 -3.12350 1.07513 0.00169 -3.09906 3.04349 -0.05726 -0.00756 3.10095 -3.04814 0.06037 0.01828 -3.13446 -3.10560 0.02484 3.13844 -0.01192 -0.02257 3.11025 0.04406 -3.08626 -3.13742 0.01545 3.08909 -0.04374 -0.01995 3.13041 2.27373 -0.87780 -0.81541 2.31625 0.03486 -3.08591 3.12629 0.00553 -0.06965 3.10168 3.12061 0.00876 -3.13286 0.00375 -0.01214 3.12447 -3.12753 0.01340 -0.01566 3.12527 0.00481 -3.13739 -3.13167 0.00932 0.00849 -3.13249 -3.13242 0.00978 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.3308801 0.0361502 0.0345040 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= 1.19D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 9.43D-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= 736 736 736 736 736 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.86653007835 -2806.86653007826 0.000000000089 -2806.86653008 2 2.798549157407e+03 -1.428453956479e+04 4.853688940477e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 620000000 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= 3.55D+02 7.16D+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= 6.88D+01 1.75D+00. 120 vectors produced by pass 2 Test12= 8.52D-14 1.00D-09 XBig12= 7.47D-01 8.46D-02. 120 vectors produced by pass 3 Test12= 8.52D-14 1.00D-09 XBig12= 7.00D-03 5.13D-03. 120 vectors produced by pass 4 Test12= 8.52D-14 1.00D-09 XBig12= 2.60D-05 2.86D-04. 120 vectors produced by pass 5 Test12= 8.52D-14 1.00D-09 XBig12= 4.98D-08 1.46D-05. 88 vectors produced by pass 6 Test12= 8.52D-14 1.00D-09 XBig12= 8.62D-11 8.13D-07. 3 vectors produced by pass 7 Test12= 8.52D-14 1.00D-09 XBig12= 1.33D-13 3.11D-08. 2 vectors produced by pass 8 Test12= 8.52D-14 1.00D-09 XBig12= 2.05D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 813 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.745 -1.222 353.385 21.451 -7.142 217.812 462.403 -0.255 433.647 24.001 -11.692 261.488 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143900.900S Tue Sep 3 05:54:35 2024 -101.58129 -101.57182 -24.73978 -24.73773 -24.73725 -24.72720 -24.72702 -24.72486 -24.71593 -24.71542 -24.71162 -19.21127 -19.14034 -19.12543 -14.38422 -14.37935 -10.45940 -10.43677 -10.34306 -10.32971 -10.31816 -10.29602 -10.29237 -10.29129 -10.28212 -10.27399 -10.26682 -10.26493 -10.22397 -10.20864 -10.20679 -10.19803 -10.19737 -9.49579 -9.48646 -7.26093 -7.25137 -7.25043 -7.24984 -7.24117 -7.24067 -1.34834 -1.31340 -1.26571 -1.26191 -1.25754 -1.25476 -1.25200 -1.25124 -1.24234 -1.12984 -1.10360 -1.08102 -0.98228 -0.95798 -0.93040 -0.89984 -0.89717 -0.85158 -0.84323 -0.80438 -0.79132 -0.77828 -0.76373 -0.74487 -0.71070 -0.69378 -0.67645 -0.65539 -0.65371 -0.64606 -0.63746 -0.63245 -0.62997 -0.61369 -0.60623 -0.60267 -0.59786 -0.58847 -0.58385 -0.56395 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2.69398 2.70616 2.71947 2.73282 2.73340 2.74623 2.74755 2.75511 2.75922 2.76394 2.77744 2.78606 2.79178 2.80806 2.83543 2.84393 2.85006 2.86147 2.86264 2.86417 2.87909 2.88606 2.90185 2.90985 2.91818 2.91996 2.92979 2.94442 2.95258 2.96722 2.98219 3.00691 3.05605 3.06543 3.06851 3.07322 3.09304 3.10042 3.12347 3.12790 3.15227 3.16007 3.16899 3.17418 3.20877 3.22813 3.26748 3.27865 3.31248 3.31774 3.33401 3.33848 3.34433 3.37257 3.37652 3.39319 3.45743 3.51113 3.52418 3.52765 3.55675 3.57059 3.60720 3.61670 3.64335 3.66078 3.68916 3.70409 3.72652 3.73060 3.73526 3.74898 3.75081 3.75646 3.75848 3.76797 3.77375 3.77482 3.77554 3.78131 3.78241 3.78695 3.79879 3.80758 3.82185 3.85247 3.85448 3.86025 3.87247 3.87759 3.88877 3.89279 3.90425 3.92919 3.95610 3.95892 3.95949 3.96353 3.98180 3.99954 4.00210 4.02340 4.04939 4.05359 4.06781 4.09337 4.09563 4.10225 4.10393 4.10820 4.11949 4.17464 4.17807 4.21033 4.24738 4.28058 4.58294 4.68124 4.75039 4.80726 4.81066 4.83647 4.84235 4.84972 4.86389 4.88435 4.91055 4.91649 4.92753 4.96536 5.05048 5.06962 5.16579 5.18043 5.26888 5.32952 5.37377 5.75070 5.76357 5.83552 6.28941 6.29694 6.30313 6.30912 6.31932 6.33754 6.34500 6.34704 6.35574 6.37814 6.38622 6.39654 6.42875 6.43995 6.45792 6.46679 6.47086 6.48873 6.50595 6.56737 6.63173 6.70794 6.73046 6.73583 6.75006 6.77373 6.77898 9.80020 9.81057 23.42915 23.46911 23.50412 23.57357 23.69995 23.82392 23.82898 23.84377 23.84719 23.90273 23.94478 23.97757 24.00152 24.03057 24.06782 24.10254 24.16623 25.88029 25.88083 26.26492 26.27604 26.63154 26.82475 35.58809 35.65073 49.91972 49.99990 50.02401 66.72717 66.73936 66.76452 66.77828 66.78354 66.78614 66.79393 66.80186 66.82756 215.79913 215.80953 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 0.387789 0.416354 -0.110173 -0.069717 -0.070713 -0.103184 -0.105466 -0.123699 -0.169055 -0.168530 -0.171022 0.040701 -0.422147 -0.373359 -0.344959 -0.232038 -0.114156 -0.430452 -1.513396 -0.150305 0.481987 0.928008 0.452396 -0.360398 0.050050 0.554349 2.244459 -0.318916 -1.241230 -1.020182 0.308154 0.303491 -0.389765 0.292669 0.215740 0.389935 0.390410 0.179171 0.179111 0.188085 -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 0.387789 0.416354 -0.110173 -0.069717 -0.070713 -0.103184 -0.105466 -0.123699 -0.169055 -0.168530 -0.171022 0.040701 -0.422147 -0.373359 0.044976 0.158373 0.178513 -0.430452 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73.3381 83.8879 100.5617 103.1770 117.9248 125.5555 131.6944 153.5236 165.5234 180.4592 205.2143 214.3346 223.9908 229.0678 240.8244 241.6992 257.2941 275.0049 294.4921 299.6162 301.2204 311.1658 344.8848 349.1369 378.3755 400.6529 411.2375 416.5725 449.6987 464.7838 494.5311 510.2180 511.0085 527.4399 533.3644 534.3507 547.2208 562.4625 592.9996 597.6774 605.6566 608.6122 631.4763 651.4532 669.6306 697.4478 711.7845 719.3392 724.6929 742.1295 755.4721 766.5241 778.9974 788.8598 810.8673 820.0136 839.4045 879.0711 889.8547 897.9301 903.2329 947.6417 995.7933 998.4439 1011.5658 1049.0025 1061.3207 1075.1708 1079.3475 1090.1750 1139.7267 1144.0202 1158.3637 1176.2125 1202.1566 1235.0285 1238.9359 1242.7514 1243.1827 1263.8836 1271.6277 1280.4680 1300.0617 1335.0543 1357.8499 1378.5495 1393.0446 1431.3162 1481.9101 1483.9445 1488.3233 1512.3604 1570.0544 1611.4509 1628.5454 1633.4845 1657.2331 1700.3039 1723.3369 3120.8518 3194.5374 3208.4584 3213.9979 3256.8242 3404.8345 3582.1820 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2806.8665301 2.348E-9 7.729E-6 0.2316934 0.2611658 -2806.6053642 -2806.60442 -2806.6996927 42.0130375,-26.0162593,-15.9967782,-13.5532666,-12.031421,0.7267877 C01 [X(C17H7Cl2F9N2O3)] -4.0092447 -0.2464601 -0.2199345 -0.1528211 0.306769 0.0609482 0.3420747 -0.7455917 -0.0935396 0.0658006 -0.1172346 -0.0197997 -0.3252822 -0.3610118 0.0464035 -0.4447777 -0.6808664 0.0473187 0.0502168 0.0512405 -0.0391197 -0.4467745 -0.0919019 0.036174 -0.1382661 -0.8049559 0.3175988 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Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0851287999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Noviflumuron CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 3825.4777997620 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 -0.0473021348 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.458853 0.000000 5.491109 3.844741 0.000000 4.558943 3.101225 2.779888 0.000000 3.107565 4.686972 3.552533 2.168366 0.000000 5.451816 6.384212 3.538389 3.570820 2.718738 0.000000 6.405670 5.356144 2.806613 2.759776 3.415794 2.176827 0.000000 6.684453 6.349174 2.689470 4.202303 4.181103 2.174750 2.169675 0.000000 2.917424 5.842724 7.502387 5.916927 5.197633 7.873001 8.371198 9.129616 0.000000 9.597745 9.202157 12.486049 10.279524 10.682739 13.265722 12.917709 14.415161 6.870268 0.000000 8.814589 10.159500 12.954155 11.349394 11.109170 13.820390 14.033472 14.947032 6.005245 4.724264 0.000000 3.014536 3.004361 2.730368 2.257418 2.260004 4.218829 4.244745 4.692438 4.775827 10.212306 10.335486 0.000000 6.945294 5.030952 8.617689 6.884425 7.721194 10.215291 9.603395 10.894693 4.917803 4.420779 6.024611 6.595077 0.000000 6.522102 7.874559 10.548701 8.695602 8.477253 11.191536 11.358466 12.414593 3.605409 3.876166 2.842058 7.921621 4.150625 0.000000 5.067754 5.183284 8.081341 6.294070 6.480376 9.160323 9.034335 10.135329 2.664636 4.864494 5.159413 5.601595 2.303431 2.699213 0.000000 7.345423 6.963698 10.237171 8.373652 8.733536 11.392918 11.120973 12.357092 4.672831 2.855356 3.922915 7.875940 2.267460 2.288785 2.340585 0.000000 4.611162 4.376495 1.380504 2.398350 2.375393 2.377958 2.401831 2.352593 6.882212 12.250523 12.622026 2.340386 8.682840 10.129862 7.831345 10.078578 0.000000 3.613386 3.574138 2.364521 1.359267 1.362882 3.020354 2.992375 3.743833 5.535650 10.750275 11.255063 1.371183 7.338680 8.687826 6.405561 8.645430 1.538669 0.000000 2.743122 2.728296 3.982143 2.753649 2.884572 5.309787 5.257135 6.003114 3.633524 8.845027 9.019544 1.390321 5.294849 6.576130 4.212519 6.489424 3.661174 2.375580 0.000000 4.023441 4.009695 6.694517 4.998106 5.211659 7.860838 7.728939 8.759647 2.358302 6.139694 6.411620 4.209190 2.923808 3.939778 1.396293 3.683979 6.446052 5.042843 2.819745 0.000000 5.690295 5.514713 2.353413 3.001925 2.936952 1.343271 1.343518 1.346450 7.994320 13.164637 13.820530 3.743074 9.791350 11.224145 8.978224 11.187402 1.537592 2.593952 4.950315 7.626095 0.000000 1.737450 4.020599 5.142271 3.803663 3.216257 5.849209 6.204261 6.868704 2.361016 8.359795 8.095992 2.415240 5.315112 5.656307 3.677043 6.016448 4.569529 3.264532 1.400157 2.442043 5.778340 0.000000 4.021443 1.748950 4.453135 3.104782 3.983639 6.267244 5.766097 6.745237 4.096460 8.143454 8.745249 2.424396 4.240991 6.352562 3.728809 5.793789 4.484280 3.261373 1.394335 2.414248 5.720339 2.405311 0.000000 2.700598 4.495205 6.365700 4.779721 4.418055 7.114975 7.353511 8.187780 1.348609 7.057110 6.767345 3.673782 4.300317 4.283037 2.380429 4.696189 5.881944 4.501604 2.402637 1.400137 7.056129 1.386015 2.748092 0.000000 4.532531 2.702046 5.840516 4.264890 5.017743 7.472657 7.001365 8.096426 3.620433 6.805843 7.535001 3.701265 2.894517 5.174088 2.482566 4.419499 5.831021 4.516994 2.429814 1.397001 7.021379 2.797504 1.389719 2.395886 0.000000 6.382686 5.554293 8.859987 7.051659 7.545670 10.164446 9.807083 11.028832 4.015409 3.975221 5.024258 6.571087 1.221440 2.948436 1.361950 1.410778 8.756349 7.347996 5.197628 2.468243 9.882437 4.896606 4.409923 3.682564 3.026117 0.000000 8.835258 9.330678 12.427743 10.495010 10.566552 13.266195 13.207103 14.418904 5.933887 2.363331 2.363247 9.924953 4.666419 2.377372 4.349401 2.424098 12.137617 10.675698 8.540878 5.742115 13.215326 7.809057 8.040402 6.424180 6.708460 3.798062 0.000000 7.398819 7.943560 10.950875 9.057807 9.112080 11.817238 11.775375 12.941500 4.526492 2.862899 2.808636 8.431948 3.578300 1.224973 2.872385 1.374709 10.651817 9.198297 7.049414 4.258667 11.749070 6.321426 6.587856 4.938087 5.282378 2.521051 1.495355 0.000000 9.808697 9.877539 13.106787 11.020907 11.250750 13.904101 13.704693 15.072756 6.949089 1.356722 3.607290 10.704343 5.025013 3.530357 5.154818 3.029041 12.842643 11.352183 9.317481 6.525976 13.838321 8.691722 8.707516 7.327946 7.351457 4.384138 1.396978 2.547157 0.000000 9.424734 10.338443 13.330024 11.530673 11.448230 14.164492 14.238599 15.324944 6.526522 3.610696 1.351250 10.759614 5.805897 2.988309 5.294677 3.581672 13.016989 11.589628 9.397402 6.653296 14.149381 8.559878 8.994329 7.183980 7.699673 4.896596 1.398398 2.514684 2.369053 0.000000 11.117709 11.229563 14.487965 12.388379 12.604032 15.253563 15.060838 16.447428 8.233941 2.352966 4.119993 12.083485 6.317055 4.721310 6.524439 4.367814 14.221779 12.728257 10.696407 7.901675 15.207076 10.048316 10.084475 8.678418 8.723554 5.738055 2.446313 3.827574 1.382241 2.768895 0.000000 10.775439 11.643023 14.694067 12.854969 12.787395 15.499710 15.560706 16.685318 7.874965 4.120364 2.348522 12.133585 6.962983 4.323422 6.636691 4.772265 14.383731 12.946356 10.767483 8.008587 15.498748 9.932987 10.336957 8.555368 9.023229 6.143685 2.444329 3.804109 2.763700 1.382401 2.423639 0.000000 11.548672 12.041390 15.225783 13.239473 13.312125 16.000498 15.934647 17.204441 8.631661 3.617182 3.614519 12.735063 7.172539 5.028190 7.154890 5.078327 14.936492 13.463082 11.350599 8.549306 15.984284 10.600751 10.821016 9.215225 9.469902 6.488129 2.811515 4.305785 2.382912 2.386314 1.393061 1.393533 0.000000 4.298041 5.019184 2.028063 3.312642 2.662307 2.610188 3.305814 2.610730 6.851035 12.669868 12.646291 2.551348 9.136873 10.255135 8.087657 10.391141 1.091613 2.150909 3.911115 6.709977 2.144911 4.600615 4.928568 5.975277 6.244517 9.107808 12.361850 10.868307 13.162913 13.146362 14.537138 14.522749 15.165146 0.000000 5.609315 2.824157 6.409918 4.875681 5.921300 8.264200 7.562102 8.755625 4.500456 6.455316 7.598507 4.563769 2.227709 5.393793 2.753443 4.173482 6.566699 5.317902 3.400136 2.149229 7.714485 3.874788 2.141245 3.379612 1.077475 2.777048 6.575013 5.253380 7.084345 7.634074 8.425546 8.899321 9.241332 7.064545 0.000000 5.020850 6.055896 8.687996 6.892422 6.784703 9.500571 9.581379 10.615579 2.250784 4.774238 4.469999 6.087524 3.161383 1.871338 1.021309 2.425779 8.314002 6.881129 4.725817 2.077184 9.443948 3.907926 4.491116 2.522532 3.369566 2.022783 3.902346 2.418532 4.861951 4.709778 6.193141 6.071974 6.696751 8.478076 3.757797 0.000000 8.274028 7.373642 10.831761 8.976703 9.511173 12.128207 11.714971 13.015460 5.662576 2.474186 4.281676 8.591541 2.383069 3.171401 3.214934 1.013445 10.761766 9.346135 7.220073 4.472941 11.857830 6.873194 6.386421 5.595108 4.996828 2.022706 2.533784 2.058360 2.760386 3.714899 3.992571 4.711806 4.812367 11.129797 4.549776 3.424829 0.000000 11.867136 11.714358 15.029946 12.843122 13.159831 15.763098 15.476508 16.961824 9.024167 2.574657 5.202163 12.703517 6.797719 5.611855 7.218419 5.049502 14.781168 13.277688 11.324249 8.562583 15.706390 10.745337 10.652965 9.398117 9.295644 6.350128 3.413335 4.681485 2.135287 3.850994 1.082468 3.415326 2.171392 15.158722 8.928620 6.968412 4.559108 0.000000 11.294486 12.413260 15.384503 13.640280 13.476991 16.191383 16.339294 17.375138 8.437791 5.202566 2.570023 12.790776 7.841179 5.011203 7.400166 5.664364 15.061343 13.652322 11.446017 8.739651 16.211317 10.555614 11.077179 9.197846 9.793157 6.994038 3.411753 4.648835 3.845871 2.134251 3.414534 1.082493 2.170636 15.137257 9.713323 6.778253 5.650317 4.328229 0.000000 12.605179 13.097352 16.305056 14.303744 14.376455 17.060378 16.992709 18.279633 9.687942 4.493755 4.490251 13.817799 8.191565 6.087740 8.236861 6.138633 16.015899 14.539341 12.433263 9.631498 17.054655 11.678648 11.896286 10.293313 10.541018 7.548414 3.894656 5.388790 3.366562 3.369292 2.145338 2.146037 1.083142 16.245780 10.289531 7.776481 5.816518 2.502718 2.501737 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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0.3308801 0.0361502 0.0345040 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= 1.19D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 9.43D-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= 736 736 736 736 736 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.86653007855 -2806.86653007862 -0.000000000072 -2806.86653008 2 2.798549157290e+03 -1.428453956359e+04 4.853688939394e+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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-0.45950 -0.45446 -0.44964 -0.44429 -0.43964 -0.43843 -0.43586 -0.41532 -0.41299 -0.41054 -0.40258 -0.39621 -0.39086 -0.38973 -0.38387 -0.37990 -0.37137 -0.36896 -0.34354 -0.33345 -0.32212 -0.31939 -0.31409 -0.30633 -0.28436 -0.27231 -0.26945 -0.25459 -0.07651 -0.04995 -0.04265 -0.03209 -0.02907 -0.01272 -0.00351 -0.00001 0.00589 0.01443 0.01539 0.01886 0.02400 0.02850 0.03429 0.03659 0.03973 0.04247 0.04380 0.05007 0.05105 0.05479 0.05585 0.06271 0.06577 0.06668 0.06892 0.07235 0.07415 0.08164 0.08470 0.08542 0.08658 0.08957 0.09369 0.09633 0.09948 0.10392 0.10647 0.10933 0.11093 0.11267 0.11409 0.11801 0.11922 0.12334 0.12569 0.12808 0.13139 0.13592 0.13682 0.13898 0.14118 0.14281 0.14568 0.15020 0.15258 0.15587 0.15908 0.16295 0.16368 0.16726 0.17008 0.17179 0.17337 0.17613 0.17755 0.17807 0.18228 0.18529 0.18785 0.19091 0.19216 0.19635 0.19874 0.19957 0.20440 0.20503 0.20569 0.21067 0.21294 0.21637 0.21994 0.22066 0.22212 0.22686 0.22870 0.23088 0.23146 0.23330 0.23754 0.24129 0.24460 0.24588 0.24753 0.25103 0.25282 0.25468 0.25648 0.25882 0.26172 0.26575 0.26797 0.26857 0.26958 0.27354 0.27581 0.28021 0.28150 0.28567 0.29018 0.29346 0.29646 0.29871 0.30371 0.30599 0.30728 0.31261 0.31481 0.31988 0.32031 0.32315 0.32622 0.32822 0.33197 0.33327 0.33738 0.33946 0.34205 0.34349 0.34729 0.34931 0.35010 0.35521 0.35617 0.35884 0.36240 0.36458 0.36988 0.37258 0.37320 0.37546 0.37993 0.38082 0.38561 0.38622 0.39008 0.39135 0.39733 0.39894 0.40777 0.41122 0.41573 0.41805 0.42111 0.42660 0.42852 0.43391 0.43739 0.44068 0.44516 0.44811 0.45678 0.45798 0.46301 0.46560 0.46800 0.47522 0.47992 0.48397 0.48813 0.49311 0.49957 0.50484 0.51018 0.51549 0.51714 0.52311 0.52780 0.53324 0.53862 0.54963 0.55088 0.55843 0.56721 0.56902 0.57808 0.58251 0.58805 0.59028 0.59348 0.59721 0.60201 0.60993 0.61275 0.61661 0.62044 0.62687 0.62897 0.63270 0.64069 0.64844 0.66184 0.66330 0.66640 0.67324 0.67679 0.67952 0.68706 0.69128 0.69369 0.70026 0.70353 0.70731 0.71382 0.71563 0.71838 0.72571 0.73389 0.73928 0.74151 0.75152 0.75374 0.75621 0.76007 0.77962 0.80141 0.80546 0.81469 0.81773 0.83063 0.83316 0.83357 0.84044 0.84815 0.85070 0.85652 0.86447 0.86750 0.87157 0.88491 0.88977 0.89150 0.90536 0.90967 0.91886 0.92010 0.92152 0.93065 0.94555 0.94634 0.95172 0.95810 0.96274 0.96656 0.98119 0.98403 0.99555 0.99798 1.00434 1.00937 1.01694 1.02065 1.02212 1.02634 1.03437 1.04697 1.05137 1.05697 1.06359 1.07648 1.08135 1.09080 1.10181 1.11683 1.13649 1.14286 1.14995 1.16185 1.16343 1.16981 1.17472 1.18468 1.18657 1.19683 1.20330 1.21250 1.21984 1.22825 1.23854 1.24467 1.25153 1.26205 1.27359 1.28192 1.28640 1.29053 1.30098 1.30487 1.30672 1.31927 1.33475 1.34277 1.35554 1.36639 1.38212 1.38847 1.39363 1.40051 1.40709 1.40737 1.41803 1.42279 1.42710 1.42860 1.43038 1.43316 1.43536 1.43645 1.44526 1.45593 1.46362 1.46738 1.47221 1.47401 1.48727 1.49357 1.49876 1.50583 1.51555 1.51982 1.52285 1.52929 1.53264 1.53820 1.54706 1.54738 1.55431 1.55574 1.56120 1.56354 1.57277 1.58311 1.58666 1.59253 1.60227 1.60917 1.62122 1.62589 1.63603 1.63793 1.64263 1.64934 1.65872 1.66443 1.67868 1.68782 1.69895 1.72409 1.73262 1.74493 1.74970 1.76100 1.76182 1.77074 1.77681 1.78329 1.78547 1.80053 1.80667 1.81588 1.82554 1.83425 1.84713 1.85602 1.86127 1.87103 1.87770 1.87903 1.89048 1.89608 1.89891 1.92108 1.92474 1.93720 1.95139 1.95743 1.96740 1.96849 1.98993 1.99363 2.00218 2.01023 2.01425 2.03181 2.03513 2.05108 2.05524 2.06750 2.07702 2.09653 2.10382 2.11778 2.14045 2.14937 2.15727 2.16669 2.18640 2.19864 2.20249 2.21352 2.23642 2.24904 2.26939 2.27416 2.27861 2.28230 2.28724 2.29129 2.30708 2.31841 2.32125 2.33093 2.36437 2.37456 2.39700 2.41453 2.43125 2.44024 2.44381 2.47147 2.48091 2.49087 2.53123 2.56114 2.58478 2.61113 2.62560 2.64784 2.65436 2.68107 2.68945 2.69398 2.70616 2.71947 2.73282 2.73340 2.74623 2.74755 2.75511 2.75922 2.76394 2.77744 2.78606 2.79178 2.80806 2.83543 2.84393 2.85006 2.86147 2.86264 2.86417 2.87909 2.88606 2.90185 2.90985 2.91818 2.91996 2.92979 2.94442 2.95258 2.96722 2.98219 3.00691 3.05605 3.06543 3.06851 3.07322 3.09304 3.10042 3.12347 3.12790 3.15227 3.16007 3.16899 3.17418 3.20877 3.22813 3.26748 3.27865 3.31248 3.31774 3.33401 3.33848 3.34433 3.37257 3.37652 3.39319 3.45743 3.51113 3.52418 3.52765 3.55675 3.57059 3.60720 3.61670 3.64335 3.66078 3.68916 3.70409 3.72652 3.73060 3.73526 3.74898 3.75081 3.75646 3.75848 3.76797 3.77375 3.77482 3.77554 3.78131 3.78241 3.78695 3.79879 3.80758 3.82185 3.85247 3.85448 3.86025 3.87247 3.87759 3.88877 3.89279 3.90425 3.92919 3.95610 3.95892 3.95949 3.96353 3.98180 3.99954 4.00210 4.02340 4.04939 4.05359 4.06781 4.09337 4.09563 4.10225 4.10393 4.10820 4.11949 4.17464 4.17807 4.21033 4.24738 4.28058 4.58294 4.68124 4.75039 4.80726 4.81066 4.83647 4.84235 4.84972 4.86389 4.88435 4.91055 4.91649 4.92753 4.96536 5.05048 5.06962 5.16579 5.18043 5.26888 5.32952 5.37377 5.75070 5.76357 5.83552 6.28941 6.29694 6.30313 6.30912 6.31932 6.33754 6.34500 6.34704 6.35574 6.37814 6.38622 6.39654 6.42875 6.43995 6.45792 6.46679 6.47086 6.48873 6.50595 6.56737 6.63173 6.70794 6.73046 6.73583 6.75006 6.77373 6.77898 9.80020 9.81057 23.42915 23.46911 23.50412 23.57357 23.69995 23.82392 23.82898 23.84377 23.84719 23.90273 23.94478 23.97757 24.00152 24.03057 24.06782 24.10254 24.16623 25.88029 25.88083 26.26492 26.27604 26.63154 26.82475 35.58809 35.65073 49.91972 49.99990 50.02401 66.72717 66.73936 66.76452 66.77828 66.78354 66.78614 66.79393 66.80186 66.82756 215.79913 215.80953 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 0.387789 0.416354 -0.110173 -0.069717 -0.070713 -0.103184 -0.105466 -0.123699 -0.169055 -0.168530 -0.171022 0.040701 -0.422147 -0.373359 -0.344959 -0.232038 -0.114156 -0.430452 -1.513395 -0.150305 0.481987 0.928008 0.452396 -0.360398 0.050050 0.554349 2.244459 -0.318916 -1.241230 -1.020182 0.308154 0.303491 -0.389765 0.292669 0.215740 0.389935 0.390410 0.179171 0.179111 0.188085 -0.00000 10.1989 0.6371 -0.3556 10.2250 -122.3225 -212.0864 -200.4753 -21.6867 12.9726 -3.6784 55.9722 -33.7917 -22.1806 -21.6867 12.9726 -3.6784 867.1579 21.8833 24.4904 -79.3992 14.9910 36.0092 -36.0427 4.1436 9.2922 4.0548 -21951.6490 -2537.9194 -1041.1820 -623.1832 794.3436 13.7651 -24.9564 -122.5112 -24.8772 -5444.0895 -5206.9456 -601.4409 -209.7421 -5.7358 -24.1441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Noviflumuron CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.8665301 RMSD=2.485e-10 Dipole=-4.0092447,-0.2464601,-0.2199345 Quadrupole=42.0130372,-26.0162592,-15.996778,-13.5532665,-12.0314208,0.7267876 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.0353452811 -2.6979835927 -0.895842935 0 2.4546645477 2.7416072683 -0.7111867396 0 5.9523005375 1.1498487045 -0.8331718506 0 4.0392962541 0.8432267485 1.1603612028 0 4.1164849561 -1.3135868193 0.9505761829 0 6.7864048022 -1.4192545337 1.4524728951 0 6.7127598616 0.7225324869 1.8344447562 0 8.056360832 -0.062718687 0.3226225589 0 -0.7994069982 -2.1080044771 -0.5388166096 0 -6.1917341735 1.2583214675 2.0671839338 0 -6.6782520171 -1.6069638102 -1.6573447267 0 3.5090429614 -0.0689193856 -0.8353231267 0 -2.5309271585 2.4732331899 -0.0928558484 0 -4.2886364895 -1.2863651236 -0.1526027604 0 -2.0569747071 0.226759715 -0.2786522656 0 -4.2506367809 0.9976953904 -0.0106205334 0 5.7683455613 -0.0755742347 -0.2246571042 0 4.3138479296 -0.1482479868 0.2719880664 0 2.1341924522 0.0327764422 -0.6552194354 0 -0.6671109384 0.243138561 -0.4114817139 0 6.8363893392 -0.2082088598 0.8734677375 0 1.3420142111 -1.1216923913 -0.6649106087 0 1.5079268505 1.2765373774 -0.5843693954 0 -0.0324066182 -0.9987512337 -0.5349508265 0 0.1291707805 1.3902539082 -0.4523889713 0 -2.8783051565 1.3027784467 -0.1286292574 0 -6.3615470767 -0.1759328382 0.1965121145 0 -4.8800828762 -0.2244053604 -0.0009760046 0 -6.9772184593 0.5392344777 1.2265755623 0 -7.2152845675 -0.9147130943 -0.628626195 0 -8.3418665339 0.5317829876 1.4462812214 0 -8.5872763385 -0.9425815725 -0.4616106858 0 -9.1453485844 -0.2157842382 0.5882729738 0 5.9270565822 -0.8746153112 -0.9512683109 0 -0.3257495721 2.3649741841 -0.3897742939 0 -2.5232429825 -0.681784669 -0.2932208336 0 -4.8185012027 1.8310052831 0.0903534632 0 -8.7530075635 1.0963193904 2.2733234855 0 -9.1950893149 -1.5227644775 -1.1440634076 0 -10.217723804 -0.2326452088 0.7396821869 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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.0353,-2.698,-.8958;2.4547,2.7416,-.7112;5.9523,1.1498,-.8332;4.0393,.8432,1.1604;4.1165,-1.3136,.9506;6.7864,-1.4193,1.4525;6.7128,.7225,1.8344;8.0564,-.0627,.3226;-.7994,-2.108,-.5388;-6.1917,1.2583,2.0672;-6.6783,-1.607,-1.6573;3.509,-.0689,-.8353;-2.5309,2.4732,-.0929;-4.2886,-1.2864,-.1526;-2.057,.2268,-.2787;-4.2506,.9977,-.0106;5.7683,-.0756,-.2247;4.3138,-.1482,.272;2.1342,.0328,-.6552;-.6671,.2431,-.4115;6.8364,-.2082,.8735;1.342,-1.1217,-.6649;1.5079,1.2765,-.5844;-.0324,-.9988,-.535;.1292,1.3903,-.4524;-2.8783,1.3028,-.1286;-6.3615,-.1759,.1965;-4.8801,-.2244,-.001;-6.9772,.5392,1.2266;-7.2153,-.9147,-.6286;-8.3419,.5318,1.4463;-8.5873,-.9426,-.4616;-9.1453,-.2158,.5883;5.9271,-.8746,-.9513;-.3257,2.365,-.3898;-2.5232,-.6818,-.2932;-4.8185,1.831,.0904;-8.753,1.0963,2.2733;-9.1951,-1.5228,-1.1441;-10.2177,-.2326,.7397; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Noviflumuron CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 3825.4777997620 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 -0.0473021348 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.458853 0.000000 5.491109 3.844741 0.000000 4.558943 3.101225 2.779888 0.000000 3.107565 4.686972 3.552533 2.168366 0.000000 5.451816 6.384212 3.538389 3.570820 2.718738 0.000000 6.405670 5.356144 2.806613 2.759776 3.415794 2.176827 0.000000 6.684453 6.349174 2.689470 4.202303 4.181103 2.174750 2.169675 0.000000 2.917424 5.842724 7.502387 5.916927 5.197633 7.873001 8.371198 9.129616 0.000000 9.597745 9.202157 12.486049 10.279524 10.682739 13.265722 12.917709 14.415161 6.870268 0.000000 8.814589 10.159500 12.954155 11.349394 11.109170 13.820390 14.033472 14.947032 6.005245 4.724264 0.000000 3.014536 3.004361 2.730368 2.257418 2.260004 4.218829 4.244745 4.692438 4.775827 10.212306 10.335486 0.000000 6.945294 5.030952 8.617689 6.884425 7.721194 10.215291 9.603395 10.894693 4.917803 4.420779 6.024611 6.595077 0.000000 6.522102 7.874559 10.548701 8.695602 8.477253 11.191536 11.358466 12.414593 3.605409 3.876166 2.842058 7.921621 4.150625 0.000000 5.067754 5.183284 8.081341 6.294070 6.480376 9.160323 9.034335 10.135329 2.664636 4.864494 5.159413 5.601595 2.303431 2.699213 0.000000 7.345423 6.963698 10.237171 8.373652 8.733536 11.392918 11.120973 12.357092 4.672831 2.855356 3.922915 7.875940 2.267460 2.288785 2.340585 0.000000 4.611162 4.376495 1.380504 2.398350 2.375393 2.377958 2.401831 2.352593 6.882212 12.250523 12.622026 2.340386 8.682840 10.129862 7.831345 10.078578 0.000000 3.613386 3.574138 2.364521 1.359267 1.362882 3.020354 2.992375 3.743833 5.535650 10.750275 11.255063 1.371183 7.338680 8.687826 6.405561 8.645430 1.538669 0.000000 2.743122 2.728296 3.982143 2.753649 2.884572 5.309787 5.257135 6.003114 3.633524 8.845027 9.019544 1.390321 5.294849 6.576130 4.212519 6.489424 3.661174 2.375580 0.000000 4.023441 4.009695 6.694517 4.998106 5.211659 7.860838 7.728939 8.759647 2.358302 6.139694 6.411620 4.209190 2.923808 3.939778 1.396293 3.683979 6.446052 5.042843 2.819745 0.000000 5.690295 5.514713 2.353413 3.001925 2.936952 1.343271 1.343518 1.346450 7.994320 13.164637 13.820530 3.743074 9.791350 11.224145 8.978224 11.187402 1.537592 2.593952 4.950315 7.626095 0.000000 1.737450 4.020599 5.142271 3.803663 3.216257 5.849209 6.204261 6.868704 2.361016 8.359795 8.095992 2.415240 5.315112 5.656307 3.677043 6.016448 4.569529 3.264532 1.400157 2.442043 5.778340 0.000000 4.021443 1.748950 4.453135 3.104782 3.983639 6.267244 5.766097 6.745237 4.096460 8.143454 8.745249 2.424396 4.240991 6.352562 3.728809 5.793789 4.484280 3.261373 1.394335 2.414248 5.720339 2.405311 0.000000 2.700598 4.495205 6.365700 4.779721 4.418055 7.114975 7.353511 8.187780 1.348609 7.057110 6.767345 3.673782 4.300317 4.283037 2.380429 4.696189 5.881944 4.501604 2.402637 1.400137 7.056129 1.386015 2.748092 0.000000 4.532531 2.702046 5.840516 4.264890 5.017743 7.472657 7.001365 8.096426 3.620433 6.805843 7.535001 3.701265 2.894517 5.174088 2.482566 4.419499 5.831021 4.516994 2.429814 1.397001 7.021379 2.797504 1.389719 2.395886 0.000000 6.382686 5.554293 8.859987 7.051659 7.545670 10.164446 9.807083 11.028832 4.015409 3.975221 5.024258 6.571087 1.221440 2.948436 1.361950 1.410778 8.756349 7.347996 5.197628 2.468243 9.882437 4.896606 4.409923 3.682564 3.026117 0.000000 8.835258 9.330678 12.427743 10.495010 10.566552 13.266195 13.207103 14.418904 5.933887 2.363331 2.363247 9.924953 4.666419 2.377372 4.349401 2.424098 12.137617 10.675698 8.540878 5.742115 13.215326 7.809057 8.040402 6.424180 6.708460 3.798062 0.000000 7.398819 7.943560 10.950875 9.057807 9.112080 11.817238 11.775375 12.941500 4.526492 2.862899 2.808636 8.431948 3.578300 1.224973 2.872385 1.374709 10.651817 9.198297 7.049414 4.258667 11.749070 6.321426 6.587856 4.938087 5.282378 2.521051 1.495355 0.000000 9.808697 9.877539 13.106787 11.020907 11.250750 13.904101 13.704693 15.072756 6.949089 1.356722 3.607290 10.704343 5.025013 3.530357 5.154818 3.029041 12.842643 11.352183 9.317481 6.525976 13.838321 8.691722 8.707516 7.327946 7.351457 4.384138 1.396978 2.547157 0.000000 9.424734 10.338443 13.330024 11.530673 11.448230 14.164492 14.238599 15.324944 6.526522 3.610696 1.351250 10.759614 5.805897 2.988309 5.294677 3.581672 13.016989 11.589628 9.397402 6.653296 14.149381 8.559878 8.994329 7.183980 7.699673 4.896596 1.398398 2.514684 2.369053 0.000000 11.117709 11.229563 14.487965 12.388379 12.604032 15.253563 15.060838 16.447428 8.233941 2.352966 4.119993 12.083485 6.317055 4.721310 6.524439 4.367814 14.221779 12.728257 10.696407 7.901675 15.207076 10.048316 10.084475 8.678418 8.723554 5.738055 2.446313 3.827574 1.382241 2.768895 0.000000 10.775439 11.643023 14.694067 12.854969 12.787395 15.499710 15.560706 16.685318 7.874965 4.120364 2.348522 12.133585 6.962983 4.323422 6.636691 4.772265 14.383731 12.946356 10.767483 8.008587 15.498748 9.932987 10.336957 8.555368 9.023229 6.143685 2.444329 3.804109 2.763700 1.382401 2.423639 0.000000 11.548672 12.041390 15.225783 13.239473 13.312125 16.000498 15.934647 17.204441 8.631661 3.617182 3.614519 12.735063 7.172539 5.028190 7.154890 5.078327 14.936492 13.463082 11.350599 8.549306 15.984284 10.600751 10.821016 9.215225 9.469902 6.488129 2.811515 4.305785 2.382912 2.386314 1.393061 1.393533 0.000000 4.298041 5.019184 2.028063 3.312642 2.662307 2.610188 3.305814 2.610730 6.851035 12.669868 12.646291 2.551348 9.136873 10.255135 8.087657 10.391141 1.091613 2.150909 3.911115 6.709977 2.144911 4.600615 4.928568 5.975277 6.244517 9.107808 12.361850 10.868307 13.162913 13.146362 14.537138 14.522749 15.165146 0.000000 5.609315 2.824157 6.409918 4.875681 5.921300 8.264200 7.562102 8.755625 4.500456 6.455316 7.598507 4.563769 2.227709 5.393793 2.753443 4.173482 6.566699 5.317902 3.400136 2.149229 7.714485 3.874788 2.141245 3.379612 1.077475 2.777048 6.575013 5.253380 7.084345 7.634074 8.425546 8.899321 9.241332 7.064545 0.000000 5.020850 6.055896 8.687996 6.892422 6.784703 9.500571 9.581379 10.615579 2.250784 4.774238 4.469999 6.087524 3.161383 1.871338 1.021309 2.425779 8.314002 6.881129 4.725817 2.077184 9.443948 3.907926 4.491116 2.522532 3.369566 2.022783 3.902346 2.418532 4.861951 4.709778 6.193141 6.071974 6.696751 8.478076 3.757797 0.000000 8.274028 7.373642 10.831761 8.976703 9.511173 12.128207 11.714971 13.015460 5.662576 2.474186 4.281676 8.591541 2.383069 3.171401 3.214934 1.013445 10.761766 9.346135 7.220073 4.472941 11.857830 6.873194 6.386421 5.595108 4.996828 2.022706 2.533784 2.058360 2.760386 3.714899 3.992571 4.711806 4.812367 11.129797 4.549776 3.424829 0.000000 11.867136 11.714358 15.029946 12.843122 13.159831 15.763098 15.476508 16.961824 9.024167 2.574657 5.202163 12.703517 6.797719 5.611855 7.218419 5.049502 14.781168 13.277688 11.324249 8.562583 15.706390 10.745337 10.652965 9.398117 9.295644 6.350128 3.413335 4.681485 2.135287 3.850994 1.082468 3.415326 2.171392 15.158722 8.928620 6.968412 4.559108 0.000000 11.294486 12.413260 15.384503 13.640280 13.476991 16.191383 16.339294 17.375138 8.437791 5.202566 2.570023 12.790776 7.841179 5.011203 7.400166 5.664364 15.061343 13.652322 11.446017 8.739651 16.211317 10.555614 11.077179 9.197846 9.793157 6.994038 3.411753 4.648835 3.845871 2.134251 3.414534 1.082493 2.170636 15.137257 9.713323 6.778253 5.650317 4.328229 0.000000 12.605179 13.097352 16.305056 14.303744 14.376455 17.060378 16.992709 18.279633 9.687942 4.493755 4.490251 13.817799 8.191565 6.087740 8.236861 6.138633 16.015899 14.539341 12.433263 9.631498 17.054655 11.678648 11.896286 10.293313 10.541018 7.548414 3.894656 5.388790 3.366562 3.369292 2.145338 2.146037 1.083142 16.245780 10.289531 7.776481 5.816518 2.502718 2.501737 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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0.3308801 0.0361502 0.0345040 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= 1.19D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 9.43D-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= 736 736 736 736 736 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.86653007854 -2806.86653007846 0.000000000087 -2806.86653008 2 2.798549157290e+03 -1.428453956359e+04 4.853688939394e+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 4.3132 287.45 0.3884 0.000 131 132 0.69492 -2806.70802189 2 Singlet-A 4.6129 268.77 0.0198 0.000 130 132 0.52698 130 133 -0.14352 130 134 -0.17328 131 133 -0.30809 131 134 0.25307 3 Singlet-A 4.6224 268.22 0.0280 0.000 128 136 -0.16613 129 132 0.67512 4 Singlet-A 4.8620 255.01 0.1520 0.000 124 132 -0.20663 127 132 0.36011 128 132 0.50476 131 133 -0.16234 5 Singlet-A 4.9617 249.88 0.0824 0.000 127 132 0.16506 130 132 0.39788 130 133 0.10642 130 134 0.15471 131 133 0.46011 131 135 -0.19722 6 Singlet-A 5.0819 243.97 0.0123 0.000 130 132 0.20281 130 133 0.17394 131 134 -0.34248 131 135 0.53239 7 Singlet-A 5.1274 241.81 0.1551 0.000 127 132 0.52083 128 132 -0.41173 131 135 0.12902 8 Singlet-A 5.2731 235.12 0.0993 0.000 130 133 -0.33840 130 135 0.17625 131 133 0.31399 131 134 0.32076 131 135 0.33902 9 Singlet-A 5.4096 229.19 0.0461 0.000 130 133 -0.12898 130 134 -0.10203 130 135 0.60663 131 134 -0.23168 131 135 -0.15254 10 Singlet-A 5.5390 223.84 0.0023 0.000 124 132 0.11377 128 136 -0.24442 129 132 -0.14267 129 133 0.57176 129 134 0.18120 129 137 -0.15271 131 136 -0.10020 PT52694.500S Tue Sep 3 07:48:22 2024 -101.58129 -101.57182 -24.73978 -24.73773 -24.73725 -24.72720 -24.72702 -24.72486 -24.71593 -24.71542 -24.71162 -19.21127 -19.14034 -19.12543 -14.38422 -14.37935 -10.45940 -10.43677 -10.34306 -10.32971 -10.31816 -10.29602 -10.29237 -10.29129 -10.28212 -10.27399 -10.26682 -10.26493 -10.22397 -10.20864 -10.20679 -10.19803 -10.19737 -9.49579 -9.48646 -7.26093 -7.25137 -7.25043 -7.24984 -7.24117 -7.24067 -1.34834 -1.31340 -1.26571 -1.26191 -1.25754 -1.25476 -1.25200 -1.25124 -1.24234 -1.12984 -1.10360 -1.08102 -0.98228 -0.95798 -0.93040 -0.89984 -0.89717 -0.85158 -0.84323 -0.80438 -0.79132 -0.77828 -0.76373 -0.74487 -0.71070 -0.69378 -0.67645 -0.65539 -0.65371 -0.64606 -0.63746 -0.63245 -0.62997 -0.61369 -0.60623 -0.60267 -0.59786 -0.58847 -0.58385 -0.56395 -0.55741 -0.55178 -0.54204 -0.53744 -0.52368 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1.47221 1.47401 1.48727 1.49357 1.49876 1.50583 1.51555 1.51982 1.52285 1.52929 1.53264 1.53820 1.54706 1.54738 1.55431 1.55574 1.56120 1.56354 1.57277 1.58311 1.58666 1.59253 1.60227 1.60917 1.62122 1.62589 1.63603 1.63793 1.64263 1.64934 1.65872 1.66443 1.67868 1.68782 1.69895 1.72409 1.73262 1.74493 1.74970 1.76100 1.76182 1.77074 1.77681 1.78329 1.78547 1.80053 1.80667 1.81588 1.82554 1.83425 1.84713 1.85602 1.86127 1.87103 1.87770 1.87903 1.89048 1.89608 1.89891 1.92108 1.92474 1.93720 1.95139 1.95743 1.96740 1.96849 1.98993 1.99363 2.00218 2.01023 2.01425 2.03181 2.03513 2.05108 2.05524 2.06750 2.07702 2.09653 2.10382 2.11778 2.14045 2.14937 2.15727 2.16669 2.18640 2.19864 2.20249 2.21352 2.23642 2.24904 2.26939 2.27416 2.27861 2.28230 2.28724 2.29129 2.30708 2.31841 2.32125 2.33093 2.36437 2.37456 2.39700 2.41453 2.43125 2.44024 2.44381 2.47147 2.48091 2.49087 2.53123 2.56114 2.58478 2.61113 2.62560 2.64784 2.65436 2.68107 2.68945 2.69398 2.70616 2.71947 2.73282 2.73340 2.74623 2.74755 2.75511 2.75922 2.76394 2.77744 2.78606 2.79178 2.80806 2.83543 2.84393 2.85006 2.86147 2.86264 2.86417 2.87909 2.88606 2.90185 2.90985 2.91818 2.91996 2.92979 2.94442 2.95258 2.96722 2.98219 3.00691 3.05605 3.06543 3.06851 3.07322 3.09304 3.10042 3.12347 3.12790 3.15227 3.16007 3.16899 3.17418 3.20877 3.22813 3.26748 3.27865 3.31248 3.31774 3.33401 3.33848 3.34433 3.37257 3.37652 3.39319 3.45743 3.51113 3.52418 3.52765 3.55675 3.57059 3.60720 3.61670 3.64335 3.66078 3.68916 3.70409 3.72652 3.73060 3.73526 3.74898 3.75081 3.75646 3.75848 3.76797 3.77375 3.77482 3.77554 3.78131 3.78241 3.78695 3.79879 3.80758 3.82185 3.85247 3.85448 3.86025 3.87247 3.87759 3.88877 3.89279 3.90425 3.92919 3.95610 3.95892 3.95949 3.96353 3.98180 3.99954 4.00210 4.02340 4.04939 4.05359 4.06781 4.09337 4.09563 4.10225 4.10393 4.10820 4.11949 4.17464 4.17807 4.21033 4.24738 4.28058 4.58294 4.68124 4.75039 4.80726 4.81066 4.83647 4.84235 4.84972 4.86389 4.88435 4.91055 4.91649 4.92753 4.96536 5.05048 5.06962 5.16579 5.18043 5.26888 5.32952 5.37377 5.75070 5.76357 5.83552 6.28941 6.29694 6.30313 6.30912 6.31932 6.33754 6.34500 6.34704 6.35574 6.37814 6.38622 6.39654 6.42875 6.43995 6.45792 6.46679 6.47086 6.48873 6.50595 6.56737 6.63173 6.70794 6.73046 6.73583 6.75006 6.77373 6.77898 9.80020 9.81057 23.42915 23.46911 23.50412 23.57357 23.69995 23.82392 23.82898 23.84377 23.84719 23.90273 23.94478 23.97757 24.00152 24.03057 24.06782 24.10254 24.16623 25.88029 25.88083 26.26492 26.27604 26.63154 26.82475 35.58809 35.65073 49.91972 49.99990 50.02401 66.72717 66.73936 66.76452 66.77828 66.78354 66.78614 66.79393 66.80186 66.82756 215.79913 215.80953 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 0.387789 0.416354 -0.110173 -0.069717 -0.070713 -0.103184 -0.105466 -0.123699 -0.169055 -0.168530 -0.171022 0.040701 -0.422147 -0.373359 -0.344959 -0.232038 -0.114156 -0.430452 -1.513395 -0.150305 0.481987 0.928008 0.452396 -0.360398 0.050050 0.554349 2.244459 -0.318916 -1.241230 -1.020182 0.308154 0.303491 -0.389765 0.292669 0.215740 0.389935 0.390410 0.179171 0.179111 0.188085 0.00000 10.1989 0.6371 -0.3556 10.2250 -122.3225 -212.0864 -200.4753 -21.6867 12.9726 -3.6784 55.9722 -33.7917 -22.1806 -21.6867 12.9726 -3.6784 867.1579 21.8833 24.4904 -79.3992 14.9910 36.0092 -36.0427 4.1436 9.2922 4.0548 -21951.6490 -2537.9194 -1041.1820 -623.1832 794.3436 13.7651 -24.9564 -122.5112 -24.8772 -5444.0895 -5206.9456 -601.4409 -209.7421 -5.7358 -24.1441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum Noviflumuron CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.8665301 RMSD=2.750e-10 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.0353452811 -2.6979835927 -0.895842935 0 2.4546645477 2.7416072683 -0.7111867396 0 5.9523005375 1.1498487045 -0.8331718506 0 4.0392962541 0.8432267485 1.1603612028 0 4.1164849561 -1.3135868193 0.9505761829 0 6.7864048022 -1.4192545337 1.4524728951 0 6.7127598616 0.7225324869 1.8344447562 0 8.056360832 -0.062718687 0.3226225589 0 -0.7994069982 -2.1080044771 -0.5388166096 0 -6.1917341735 1.2583214675 2.0671839338 0 -6.6782520171 -1.6069638102 -1.6573447267 0 3.5090429614 -0.0689193856 -0.8353231267 0 -2.5309271585 2.4732331899 -0.0928558484 0 -4.2886364895 -1.2863651236 -0.1526027604 0 -2.0569747071 0.226759715 -0.2786522656 0 -4.2506367809 0.9976953904 -0.0106205334 0 5.7683455613 -0.0755742347 -0.2246571042 0 4.3138479296 -0.1482479868 0.2719880664 0 2.1341924522 0.0327764422 -0.6552194354 0 -0.6671109384 0.243138561 -0.4114817139 0 6.8363893392 -0.2082088598 0.8734677375 0 1.3420142111 -1.1216923913 -0.6649106087 0 1.5079268505 1.2765373774 -0.5843693954 0 -0.0324066182 -0.9987512337 -0.5349508265 0 0.1291707805 1.3902539082 -0.4523889713 0 -2.8783051565 1.3027784467 -0.1286292574 0 -6.3615470767 -0.1759328382 0.1965121145 0 -4.8800828762 -0.2244053604 -0.0009760046 0 -6.9772184593 0.5392344777 1.2265755623 0 -7.2152845675 -0.9147130943 -0.628626195 0 -8.3418665339 0.5317829876 1.4462812214 0 -8.5872763385 -0.9425815725 -0.4616106858 0 -9.1453485844 -0.2157842382 0.5882729738 0 5.9270565822 -0.8746153112 -0.9512683109 0 -0.3257495721 2.3649741841 -0.3897742939 0 -2.5232429825 -0.681784669 -0.2932208336 0 -4.8185012027 1.8310052831 0.0903534632 0 -8.7530075635 1.0963193904 2.2733234855 0 -9.1950893149 -1.5227644775 -1.1440634076 0 -10.217723804 -0.2326452088 0.7396821869 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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.0353,-2.698,-.8958;2.4547,2.7416,-.7112;5.9523,1.1498,-.8332;4.0393,.8432,1.1604;4.1165,-1.3136,.9506;6.7864,-1.4193,1.4525;6.7128,.7225,1.8344;8.0564,-.0627,.3226;-.7994,-2.108,-.5388;-6.1917,1.2583,2.0672;-6.6783,-1.607,-1.6573;3.509,-.0689,-.8353;-2.5309,2.4732,-.0929;-4.2886,-1.2864,-.1526;-2.057,.2268,-.2787;-4.2506,.9977,-.0106;5.7683,-.0756,-.2247;4.3138,-.1482,.272;2.1342,.0328,-.6552;-.6671,.2431,-.4115;6.8364,-.2082,.8735;1.342,-1.1217,-.6649;1.5079,1.2765,-.5844;-.0324,-.9988,-.535;.1292,1.3903,-.4524;-2.8783,1.3028,-.1286;-6.3615,-.1759,.1965;-4.8801,-.2244,-.001;-6.9772,.5392,1.2266;-7.2153,-.9147,-.6286;-8.3419,.5318,1.4463;-8.5873,-.9426,-.4616;-9.1453,-.2158,.5883;5.9271,-.8746,-.9513;-.3257,2.365,-.3898;-2.5232,-.6818,-.2932;-4.8185,1.831,.0904;-8.753,1.0963,2.2733;-9.1951,-1.5228,-1.1441;-10.2177,-.2326,.7397; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Noviflumuron CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 3825.4777997620 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 -0.0473021348 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.458853 0.000000 5.491109 3.844741 0.000000 4.558943 3.101225 2.779888 0.000000 3.107565 4.686972 3.552533 2.168366 0.000000 5.451816 6.384212 3.538389 3.570820 2.718738 0.000000 6.405670 5.356144 2.806613 2.759776 3.415794 2.176827 0.000000 6.684453 6.349174 2.689470 4.202303 4.181103 2.174750 2.169675 0.000000 2.917424 5.842724 7.502387 5.916927 5.197633 7.873001 8.371198 9.129616 0.000000 9.597745 9.202157 12.486049 10.279524 10.682739 13.265722 12.917709 14.415161 6.870268 0.000000 8.814589 10.159500 12.954155 11.349394 11.109170 13.820390 14.033472 14.947032 6.005245 4.724264 0.000000 3.014536 3.004361 2.730368 2.257418 2.260004 4.218829 4.244745 4.692438 4.775827 10.212306 10.335486 0.000000 6.945294 5.030952 8.617689 6.884425 7.721194 10.215291 9.603395 10.894693 4.917803 4.420779 6.024611 6.595077 0.000000 6.522102 7.874559 10.548701 8.695602 8.477253 11.191536 11.358466 12.414593 3.605409 3.876166 2.842058 7.921621 4.150625 0.000000 5.067754 5.183284 8.081341 6.294070 6.480376 9.160323 9.034335 10.135329 2.664636 4.864494 5.159413 5.601595 2.303431 2.699213 0.000000 7.345423 6.963698 10.237171 8.373652 8.733536 11.392918 11.120973 12.357092 4.672831 2.855356 3.922915 7.875940 2.267460 2.288785 2.340585 0.000000 4.611162 4.376495 1.380504 2.398350 2.375393 2.377958 2.401831 2.352593 6.882212 12.250523 12.622026 2.340386 8.682840 10.129862 7.831345 10.078578 0.000000 3.613386 3.574138 2.364521 1.359267 1.362882 3.020354 2.992375 3.743833 5.535650 10.750275 11.255063 1.371183 7.338680 8.687826 6.405561 8.645430 1.538669 0.000000 2.743122 2.728296 3.982143 2.753649 2.884572 5.309787 5.257135 6.003114 3.633524 8.845027 9.019544 1.390321 5.294849 6.576130 4.212519 6.489424 3.661174 2.375580 0.000000 4.023441 4.009695 6.694517 4.998106 5.211659 7.860838 7.728939 8.759647 2.358302 6.139694 6.411620 4.209190 2.923808 3.939778 1.396293 3.683979 6.446052 5.042843 2.819745 0.000000 5.690295 5.514713 2.353413 3.001925 2.936952 1.343271 1.343518 1.346450 7.994320 13.164637 13.820530 3.743074 9.791350 11.224145 8.978224 11.187402 1.537592 2.593952 4.950315 7.626095 0.000000 1.737450 4.020599 5.142271 3.803663 3.216257 5.849209 6.204261 6.868704 2.361016 8.359795 8.095992 2.415240 5.315112 5.656307 3.677043 6.016448 4.569529 3.264532 1.400157 2.442043 5.778340 0.000000 4.021443 1.748950 4.453135 3.104782 3.983639 6.267244 5.766097 6.745237 4.096460 8.143454 8.745249 2.424396 4.240991 6.352562 3.728809 5.793789 4.484280 3.261373 1.394335 2.414248 5.720339 2.405311 0.000000 2.700598 4.495205 6.365700 4.779721 4.418055 7.114975 7.353511 8.187780 1.348609 7.057110 6.767345 3.673782 4.300317 4.283037 2.380429 4.696189 5.881944 4.501604 2.402637 1.400137 7.056129 1.386015 2.748092 0.000000 4.532531 2.702046 5.840516 4.264890 5.017743 7.472657 7.001365 8.096426 3.620433 6.805843 7.535001 3.701265 2.894517 5.174088 2.482566 4.419499 5.831021 4.516994 2.429814 1.397001 7.021379 2.797504 1.389719 2.395886 0.000000 6.382686 5.554293 8.859987 7.051659 7.545670 10.164446 9.807083 11.028832 4.015409 3.975221 5.024258 6.571087 1.221440 2.948436 1.361950 1.410778 8.756349 7.347996 5.197628 2.468243 9.882437 4.896606 4.409923 3.682564 3.026117 0.000000 8.835258 9.330678 12.427743 10.495010 10.566552 13.266195 13.207103 14.418904 5.933887 2.363331 2.363247 9.924953 4.666419 2.377372 4.349401 2.424098 12.137617 10.675698 8.540878 5.742115 13.215326 7.809057 8.040402 6.424180 6.708460 3.798062 0.000000 7.398819 7.943560 10.950875 9.057807 9.112080 11.817238 11.775375 12.941500 4.526492 2.862899 2.808636 8.431948 3.578300 1.224973 2.872385 1.374709 10.651817 9.198297 7.049414 4.258667 11.749070 6.321426 6.587856 4.938087 5.282378 2.521051 1.495355 0.000000 9.808697 9.877539 13.106787 11.020907 11.250750 13.904101 13.704693 15.072756 6.949089 1.356722 3.607290 10.704343 5.025013 3.530357 5.154818 3.029041 12.842643 11.352183 9.317481 6.525976 13.838321 8.691722 8.707516 7.327946 7.351457 4.384138 1.396978 2.547157 0.000000 9.424734 10.338443 13.330024 11.530673 11.448230 14.164492 14.238599 15.324944 6.526522 3.610696 1.351250 10.759614 5.805897 2.988309 5.294677 3.581672 13.016989 11.589628 9.397402 6.653296 14.149381 8.559878 8.994329 7.183980 7.699673 4.896596 1.398398 2.514684 2.369053 0.000000 11.117709 11.229563 14.487965 12.388379 12.604032 15.253563 15.060838 16.447428 8.233941 2.352966 4.119993 12.083485 6.317055 4.721310 6.524439 4.367814 14.221779 12.728257 10.696407 7.901675 15.207076 10.048316 10.084475 8.678418 8.723554 5.738055 2.446313 3.827574 1.382241 2.768895 0.000000 10.775439 11.643023 14.694067 12.854969 12.787395 15.499710 15.560706 16.685318 7.874965 4.120364 2.348522 12.133585 6.962983 4.323422 6.636691 4.772265 14.383731 12.946356 10.767483 8.008587 15.498748 9.932987 10.336957 8.555368 9.023229 6.143685 2.444329 3.804109 2.763700 1.382401 2.423639 0.000000 11.548672 12.041390 15.225783 13.239473 13.312125 16.000498 15.934647 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1.021309 2.425779 8.314002 6.881129 4.725817 2.077184 9.443948 3.907926 4.491116 2.522532 3.369566 2.022783 3.902346 2.418532 4.861951 4.709778 6.193141 6.071974 6.696751 8.478076 3.757797 0.000000 8.274028 7.373642 10.831761 8.976703 9.511173 12.128207 11.714971 13.015460 5.662576 2.474186 4.281676 8.591541 2.383069 3.171401 3.214934 1.013445 10.761766 9.346135 7.220073 4.472941 11.857830 6.873194 6.386421 5.595108 4.996828 2.022706 2.533784 2.058360 2.760386 3.714899 3.992571 4.711806 4.812367 11.129797 4.549776 3.424829 0.000000 11.867136 11.714358 15.029946 12.843122 13.159831 15.763098 15.476508 16.961824 9.024167 2.574657 5.202163 12.703517 6.797719 5.611855 7.218419 5.049502 14.781168 13.277688 11.324249 8.562583 15.706390 10.745337 10.652965 9.398117 9.295644 6.350128 3.413335 4.681485 2.135287 3.850994 1.082468 3.415326 2.171392 15.158722 8.928620 6.968412 4.559108 0.000000 11.294486 12.413260 15.384503 13.640280 13.476991 16.191383 16.339294 17.375138 8.437791 5.202566 2.570023 12.790776 7.841179 5.011203 7.400166 5.664364 15.061343 13.652322 11.446017 8.739651 16.211317 10.555614 11.077179 9.197846 9.793157 6.994038 3.411753 4.648835 3.845871 2.134251 3.414534 1.082493 2.170636 15.137257 9.713323 6.778253 5.650317 4.328229 0.000000 12.605179 13.097352 16.305056 14.303744 14.376455 17.060378 16.992709 18.279633 9.687942 4.493755 4.490251 13.817799 8.191565 6.087740 8.236861 6.138633 16.015899 14.539341 12.433263 9.631498 17.054655 11.678648 11.896286 10.293313 10.541018 7.548414 3.894656 5.388790 3.366562 3.369292 2.145338 2.146037 1.083142 16.245780 10.289531 7.776481 5.816518 2.502718 2.501737 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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0.3308801 0.0361502 0.0345040 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= 8.75D-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= 1365 1365 1365 1365 1365 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.86902479612 -2807.00250910512 -0.133484309006 -2807.00229260430 0.000216500825 -2807.00380229324 -0.001509688939 -2807.00392775177 -0.000125458537 -2807.00393468336 -0.000006931583 -2807.00393681998 -0.000002136621 -2807.00393689756 -0.000000077576 -2807.00393691824 -0.000000020687 -2807.00393691930 -0.000000001056 -2807.00393691929 0.000000000005 -2807.00393691906 0.000000000237 -2807.00393692 12 2.797849210921e+03 -1.428503367664e+04 4.854745591969e+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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25.78697 26.09335 26.30592 27.04726 27.36135 28.38411 28.46179 36.10763 36.16291 50.27507 50.43024 50.46635 66.94779 67.00991 67.01878 67.02157 67.02585 67.02828 67.03552 67.06195 67.06731 216.06311 216.21780 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 -0.258895 -0.333858 -0.523377 -0.447282 -0.479817 -0.466890 -0.481347 -0.483279 -0.591176 -0.564586 -0.576166 -0.650020 -0.830619 -0.807411 -1.040987 -0.832271 0.419102 0.933716 0.007952 0.691293 1.452796 0.839565 0.677995 0.040651 -0.369117 1.487779 1.585541 0.780418 -0.101309 -0.262993 -0.238132 -0.173380 -0.028777 0.223979 0.204803 0.407375 0.283846 0.172173 0.170758 0.161949 -0.00000 9.9937 0.6905 -0.2990 10.0220 -122.8154 -210.7185 -198.8645 -20.8454 12.6415 -3.8600 54.6507 -33.2524 -21.3984 -20.8454 12.6415 -3.8600 834.5495 22.7085 24.6278 -78.8067 13.5129 35.1905 -37.4877 4.1915 10.1119 2.8031 -22021.7704 -2529.8737 -1032.8752 -597.3487 769.5323 17.2773 -26.9350 -124.3684 -25.8509 -5411.0413 -5170.3822 -597.0154 -209.2000 -9.8950 -23.9504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-03T00:00:00.000 0 Single Point Noviflumuron CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2807.0039369 RMSD=2.822e-09 Dipole=-3.9284777,-0.2707632,-0.2013475 Quadrupole=41.0168028,-25.6515472,-15.3652556,-12.995717,-11.6857764,0.8257038 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.0353452811 -2.6979835927 -0.895842935 0 2.4546645477 2.7416072683 -0.7111867396 0 5.9523005375 1.1498487045 -0.8331718506 0 4.0392962541 0.8432267485 1.1603612028 0 4.1164849561 -1.3135868193 0.9505761829 0 6.7864048022 -1.4192545337 1.4524728951 0 6.7127598616 0.7225324869 1.8344447562 0 8.056360832 -0.062718687 0.3226225589 0 -0.7994069982 -2.1080044771 -0.5388166096 0 -6.1917341735 1.2583214675 2.0671839338 0 -6.6782520171 -1.6069638102 -1.6573447267 0 3.5090429614 -0.0689193856 -0.8353231267 0 -2.5309271585 2.4732331899 -0.0928558484 0 -4.2886364895 -1.2863651236 -0.1526027604 0 -2.0569747071 0.226759715 -0.2786522656 0 -4.2506367809 0.9976953904 -0.0106205334 0 5.7683455613 -0.0755742347 -0.2246571042 0 4.3138479296 -0.1482479868 0.2719880664 0 2.1341924522 0.0327764422 -0.6552194354 0 -0.6671109384 0.243138561 -0.4114817139 0 6.8363893392 -0.2082088598 0.8734677375 0 1.3420142111 -1.1216923913 -0.6649106087 0 1.5079268505 1.2765373774 -0.5843693954 0 -0.0324066182 -0.9987512337 -0.5349508265 0 0.1291707805 1.3902539082 -0.4523889713 0 -2.8783051565 1.3027784467 -0.1286292574 0 -6.3615470767 -0.1759328382 0.1965121145 0 -4.8800828762 -0.2244053604 -0.0009760046 0 -6.9772184593 0.5392344777 1.2265755623 0 -7.2152845675 -0.9147130943 -0.628626195 0 -8.3418665339 0.5317829876 1.4462812214 0 -8.5872763385 -0.9425815725 -0.4616106858 0 -9.1453485844 -0.2157842382 0.5882729738 0 5.9270565822 -0.8746153112 -0.9512683109 0 -0.3257495721 2.3649741841 -0.3897742939 0 -2.5232429825 -0.681784669 -0.2932208336 0 -4.8185012027 1.8310052831 0.0903534632 0 -8.7530075635 1.0963193904 2.2733234855 0 -9.1950893149 -1.5227644775 -1.1440634076 0 -10.217723804 -0.2326452088 0.7396821869