Gaussian 16 GINC-CIBELES2-324 VALENTIN Optimization Tefluthrin-trans/ CONF88 water EM64L-G16RevC.01 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 106 106 686 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H14ClF7O2)] C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 404.62252239999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9913,-.7292,1.7831;5.4776,-2.509,-.5884;6.7232,-.7637,-.6714;5.1181,-1.0033,-2.0861;-2.6725,-2.2276,.2951;-4.1887,2.2149,.4293;-6.2405,1.5612,-1.1323;-4.7218,-2.8801,-1.2742;-1.098,.6428,.5303;.1515,.8505,2.3699;2.0725,2.3248,.3484;2.5766,.9398,.6541;1.1402,1.1426,.2053;2.4768,3.0089,-.9354;1.9479,3.2826,1.5065;3.4945,.2406,-.2445;.0506,.8712,1.1652;4.5401,-.4875,.1312;-2.242,.3562,1.3467;5.4622,-1.1896,-.8123;-3.3755,.0091,.434;-3.5467,-1.28,-.0442;-4.3066,.9494,.0261;-5.3717,.6086,-.7859;-4.6106,-1.6167,-.857;-5.5585,-.6841,-1.2475;-6.7038,-1.0495,-2.1387;2.699,.7319,1.7107;.9147,.8648,-.818;2.4885,2.3398,-1.7943;3.4703,3.4487,-.8358;1.7775,3.8155,-1.1601;2.8859,3.8269,1.6256;1.7338,2.7929,2.4529;1.1631,4.0172,1.3166;3.3032,.3226,-1.3076;-2.4898,1.2205,1.9625;-2.028,-.4745,2.0195;-6.4201,-.9517,-3.1876;-7.0217,-2.0769,-1.9771;-7.5639,-.407,-1.9678; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5087993/Gau-22486.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5087993/" chk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tefluthrin-trans/ CONF88 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R42 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7294 1.3384 1.3384 1.3325 1.3332 1.3334 1.3351 1.3351 1.3321 1.4344 1.2091 1.5052 1.5124 1.5098 1.508 1.5185 1.4625 1.0838 1.4773 1.084 1.0889 1.0911 1.0909 1.091 1.087 1.0916 1.3284 1.0833 1.4944 1.4961 1.0897 1.0902 1.3856 1.3847 1.3806 1.382 1.3852 1.3859 1.4965 1.091 1.0875 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 116.7828 119.9977 117.1383 116.0283 121.2145 112.783 121.6908 114.3502 118.42 114.8712 115.8746 122.4663 114.7022 118.7594 116.2044 114.383 113.2735 110.4213 109.7895 108.049 107.3832 107.7285 109.2492 113.4992 110.6829 107.4043 107.5468 108.2417 125.6175 117.1266 117.2558 122.9531 110.9603 126.0866 123.51 112.1101 124.3799 107.6604 110.1505 110.303 110.8792 110.3928 107.473 106.5699 107.4979 111.3864 107.4211 111.4344 112.2429 121.3317 122.1168 116.5513 119.5051 118.7994 121.6925 119.7316 118.6752 121.591 118.5578 119.4459 121.9963 118.6165 119.4575 121.926 116.2184 121.9761 121.7956 110.5876 111.466 111.5605 107.6746 107.6919 107.6819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 29 17 29 18 36 18 36 18 36 9 10 9 10 9 10 1 20 1 20 2 3 4 2 3 4 22 23 22 23 22 23 5 25 5 25 6 24 6 24 8 26 8 26 7 26 7 26 25 27 25 27 24 27 24 27 39 40 41 39 40 41 -0.338 179.6339 -174.7657 64.2207 -54.2547 2.0603 149.4515 -140.9134 6.4779 -142.0308 4.198 1.082 147.3108 40.3412 -80.9934 160.3677 -29.0302 -150.3649 90.9963 -175.1963 63.4691 -55.1698 89.8989 -29.9232 -151.8609 160.1498 40.3277 -81.61 -55.6537 -175.4757 62.5866 135.0156 -7.6377 -7.9042 -150.5575 138.6727 -41.4477 -150.8152 29.0644 -8.2574 171.6222 131.1661 -48.8631 -158.4625 21.5084 -15.16 164.8108 0.0126 -179.9084 -179.8669 0.2121 59.5016 -59.3654 -179.8994 -120.5695 120.5635 0.0295 85.0843 -95.0921 -154.3597 25.4638 -35.3701 144.4534 -1.1811 178.1921 178.9859 -1.6408 1.3605 -178.0847 -178.808 1.7468 -0.0995 179.8883 -179.477 0.5108 -0.0789 179.8174 179.3719 -0.7317 179.4396 0.565 -0.4558 -179.3304 -179.4486 -0.5717 0.5638 179.4406 91.1107 -149.1402 -28.7225 -87.7015 32.0476 152.4653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 686 A 1101 713 2663.4150246199 41 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= 686 RedAO= T EigKep= 1.14D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 8.87D-07 NBFU= 685 Berny optimization. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00323 0.00651 0.00764 0.00813 0.00966 0.01097 0.01201 0.01595 0.01698 0.01820 0.01959 0.02058 0.02114 0.02246 0.02290 0.02299 0.02310 0.02318 0.02322 0.02347 0.02451 0.02604 0.02938 0.03032 0.04319 0.04931 0.05396 0.05570 0.05613 0.05919 0.05980 0.06802 0.06875 0.07284 0.07415 0.09786 0.10400 0.10664 0.11181 0.12416 0.13712 0.14565 0.15344 0.15984 0.15998 0.16000 0.16004 0.16009 0.16029 0.16064 0.16094 0.16150 0.16615 0.18436 0.18862 0.21115 0.22394 0.23064 0.23549 0.24132 0.24726 0.24985 0.24996 0.24999 0.25000 0.25000 0.25000 0.25002 0.25042 0.25083 0.25188 0.25333 0.25569 0.26857 0.28443 0.29675 0.30306 0.31427 0.31654 0.32379 0.32626 0.32953 0.34289 0.34639 0.34691 0.34697 0.34701 0.34744 0.34824 0.34862 0.34960 0.35065 0.35126 0.35396 0.35541 0.35608 0.35678 0.35801 0.37353 0.42208 0.44189 0.44298 0.47857 0.48186 0.48694 0.49305 0.51439 0.57486 0.58284 0.58319 0.58592 0.58738 0.60195 0.60741 0.62539 0.96878 -1.70335437e-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 R42 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 A68 A69 A70 A71 A72 A73 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 D92 D93 3.31968 2.56698 2.56709 2.54678 2.55013 2.55014 2.55460 2.55461 2.55245 2.75609 2.30073 2.87385 2.88199 2.86601 2.86427 2.89482 2.76480 2.04672 2.79370 2.04558 2.06096 2.06769 2.06692 2.06710 2.05878 2.06798 2.52020 2.04887 2.83425 2.82800 2.05820 2.05759 2.62816 2.62791 2.61893 2.61916 2.62909 2.62906 2.83662 2.06788 2.05994 2.05950 2.02703 2.09802 2.03913 2.02865 2.09881 1.97761 2.13257 1.99156 2.06694 1.99082 2.02756 2.12499 2.01047 2.07061 2.03925 1.99305 1.97082 1.91927 1.91124 1.89165 1.88379 1.88485 1.90717 1.96534 1.92097 1.89040 1.88471 1.89333 2.20234 2.05062 2.03023 2.14243 1.93206 2.20866 2.16310 1.97020 2.14989 1.86833 1.90064 1.90355 1.94165 1.94160 1.90702 1.84979 1.86598 1.95806 1.86542 1.95823 1.95925 2.12678 2.12658 2.02967 2.08805 2.07037 2.12476 2.08725 2.07077 2.12516 2.06634 2.08460 2.13224 2.06666 2.08382 2.13270 2.02176 2.13172 2.12959 1.92257 1.93214 1.93292 1.88554 1.88636 1.90306 0.00599 -3.12729 -3.09953 1.08273 -0.99704 0.02934 2.62109 -2.48156 0.11019 -2.47270 0.06605 0.02220 2.56095 0.67720 -1.43801 2.77672 -0.53548 -2.65068 1.56405 -3.07452 1.09346 -0.97500 1.55874 -0.54276 -2.65760 2.77624 0.67474 -1.44011 -0.99459 -3.09608 1.07226 2.36005 -0.13743 -0.12322 -2.62069 2.44779 -0.69287 -2.60324 0.53929 -0.13348 3.00905 2.22036 -0.91253 -2.83763 0.31266 -0.32387 2.82642 0.00174 -3.13836 -3.14077 0.00231 1.04211 -1.03809 -3.13928 -2.10083 2.10216 0.00097 1.58100 -1.54063 -2.62762 0.53393 -0.49707 2.66449 0.00787 -3.13557 3.13055 -0.01289 -0.00871 3.13512 -3.13139 0.01244 0.00084 -3.13923 -3.13892 0.00420 -0.00080 3.14055 3.13858 -0.00326 3.13555 0.00964 -0.00579 -3.13171 -3.13471 -0.00878 0.00534 3.13127 1.58764 -2.61124 -0.49820 -1.53731 0.54700 2.66004 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 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-0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00011 -0.00010 -0.00011 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00011 -0.00002 -0.00003 0.00000 -0.00001 0.00017 0.00015 0.00017 0.00014 0.00013 0.00011 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 -0.00003 0.00002 -0.00000 0.00004 -0.00010 -0.00010 -0.00009 -0.00014 -0.00013 -0.00013 -0.00008 -0.00006 -0.00010 -0.00007 -0.00008 -0.00005 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 3.31968 2.56696 2.56709 2.54677 2.55012 2.55013 2.55459 2.55461 2.55247 2.75612 2.30071 2.87384 2.88199 2.86601 2.86426 2.89484 2.76480 2.04672 2.79369 2.04558 2.06096 2.06769 2.06692 2.06710 2.05878 2.06798 2.52020 2.04887 2.83427 2.82799 2.05820 2.05759 2.62817 2.62791 2.61892 2.61917 2.62909 2.62907 2.83661 2.06789 2.05994 2.05950 2.02702 2.09802 2.03913 2.02864 2.09882 1.97760 2.13259 1.99156 2.06693 1.99081 2.02757 2.12498 2.01047 2.07061 2.03923 1.99307 1.97083 1.91927 1.91124 1.89164 1.88378 1.88484 1.90717 1.96535 1.92098 1.89039 1.88470 1.89333 2.20235 2.05061 2.03023 2.14244 1.93205 2.20866 2.16308 1.97020 2.14990 1.86832 1.90063 1.90355 1.94166 1.94162 1.90702 1.84978 1.86597 1.95807 1.86541 1.95823 1.95927 2.12677 2.12659 2.02967 2.08805 2.07038 2.12476 2.08726 2.07077 2.12516 2.06633 2.08460 2.13225 2.06667 2.08382 2.13269 2.02176 2.13173 2.12959 1.92257 1.93214 1.93293 1.88553 1.88636 1.90305 0.00602 -3.12726 -3.09955 1.08271 -0.99706 0.02932 2.62111 -2.48157 0.11022 -2.47270 0.06607 0.02218 2.56095 0.67719 -1.43802 2.77671 -0.53550 -2.65071 1.56402 -3.07453 1.09344 -0.97501 1.55863 -0.54285 -2.65771 2.77615 0.67466 -1.44020 -0.99469 -3.09618 1.07215 2.36003 -0.13746 -0.12321 -2.62070 2.44796 -0.69272 -2.60307 0.53943 -0.13335 3.00915 2.22046 -0.91243 -2.83754 0.31275 -0.32378 2.82651 0.00172 -3.13834 -3.14078 0.00235 1.04201 -1.03819 -3.13937 -2.10097 2.10202 0.00084 1.58092 -1.54069 -2.62772 0.53386 -0.49715 2.66444 0.00789 -3.13554 3.13054 -0.01289 -0.00874 3.13510 -3.13140 0.01245 0.00085 -3.13922 -3.13892 0.00420 -0.00079 3.14055 3.13858 -0.00327 3.13555 0.00964 -0.00579 -3.13169 -3.13472 -0.00879 0.00534 3.13126 1.58760 -2.61127 -0.49823 -1.53734 0.54698 2.66001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000719 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.646753e-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 R42 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7567 1.3584 1.3584 1.3477 1.3495 1.3495 1.3518 1.3518 1.3507 1.4585 1.2175 1.5208 1.5251 1.5166 1.5157 1.5319 1.4631 1.0831 1.4784 1.0825 1.0906 1.0942 1.0938 1.0939 1.0895 1.0943 1.3336 1.0842 1.4998 1.4965 1.0892 1.0888 1.3908 1.3906 1.3859 1.386 1.3913 1.3912 1.5011 1.0943 1.0901 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 116.1401 120.2075 116.8333 116.2328 120.2532 113.3087 122.1874 114.1082 118.4272 114.0658 116.1708 121.7527 115.1916 118.6371 116.8402 114.1935 112.9198 109.9659 109.5059 108.3834 107.9332 107.9938 109.2728 112.6058 110.0636 108.312 107.9857 108.4798 126.1849 117.4917 116.3234 122.7523 110.6989 126.5469 123.9364 112.8839 123.1797 107.0473 108.8989 109.0656 111.2483 111.2457 109.264 105.9854 106.9129 112.1886 106.8806 112.1985 112.257 121.8555 121.8441 116.2913 119.6365 118.6236 121.7398 119.5909 118.6464 121.7626 118.3923 119.439 122.1686 118.4112 119.3943 122.1945 115.8382 122.1388 122.0166 110.1549 110.7034 110.7481 108.0333 108.0805 109.0373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0427183792 PCM SMD-Coulomb. 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2.241963 3.210382 3.838961 4.618003 4.774826 5.031671 0.000000 7.739652 9.204424 9.817917 8.903602 3.838566 2.530585 4.916831 5.700979 2.083838 2.671614 4.915426 5.225585 4.022173 5.984867 4.798751 6.458067 2.674064 7.468049 1.089151 8.770278 2.146441 3.377313 2.692913 4.056561 4.538601 4.859184 6.336250 5.177713 4.416734 6.340955 6.894551 5.827403 5.861522 4.372280 4.519813 6.746898 0.000000 7.119267 8.296633 9.259963 8.305600 2.515110 3.847893 5.707843 4.908597 2.085692 2.604469 5.260794 5.063800 4.013234 6.431467 5.483901 6.073251 2.641771 6.905082 1.088829 8.106677 2.146164 2.684946 3.383016 4.543185 4.051028 4.859007 6.335548 4.945437 4.302063 6.578218 7.353843 6.534682 6.535056 4.961420 5.524392 6.404939 1.776037 0.000000 12.593012 12.468157 13.513725 11.689777 5.296445 5.322171 3.265419 3.223522 6.654457 8.798167 9.660607 9.980176 8.512030 9.841123 10.310720 10.481717 7.997161 11.574341 6.310733 12.247823 4.842688 4.285213 4.300630 3.055975 3.034396 2.140701 1.094278 10.512411 7.887636 9.510181 10.922824 9.439517 11.338062 10.420707 9.867401 10.065607 6.859931 6.847468 0.000000 12.914698 12.913726 14.130160 12.413193 4.918544 5.700931 3.837630 2.533152 6.991621 8.932903 10.333302 10.501852 9.072770 10.744817 10.892052 11.078182 8.319812 12.085137 6.327091 12.824721 4.855064 4.058470 4.540424 3.376215 2.694838 2.144394 1.090073 10.881274 8.577545 10.477767 11.838469 10.426602 11.963920 10.827876 10.508291 10.800943 6.870694 6.642441 1.767551 0.000000 13.245878 13.482374 14.466593 12.780021 5.710282 4.910788 2.515515 3.849325 6.977327 8.948393 10.136017 10.556676 9.052413 10.448713 10.545768 11.263032 8.316927 12.386091 6.328776 13.219475 4.856683 4.547028 4.054002 2.686945 3.383858 2.144774 1.089838 10.971269 8.604156 10.290192 11.523685 9.963124 11.590264 10.559866 9.999429 10.970225 6.644886 6.882551 1.767890 1.775112 0.000000 C17H14ClF7O2 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 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2355,-.1797,-1.6182;-5.6171,-2.6806,.1184;-6.792,-1.0256,.8848;-5.059,-1.7295,1.9921;2.8691,-2.1043,-1.4246;3.9591,2.2524,.0714;6.1352,1.2884,1.294;5.0457,-3.0681,-.2029;1.0461,.6124,-.428;-.3633,1.3843,-2.0103;-2.0309,2.1513,.5883;-2.6514,.9715,-.1436;-1.164,.9513,.2219;-2.2985,2.3585,2.0667;-1.9064,3.4482,-.1861;-3.5453,.0238,.5224;-.1659,1.016,-.8668;-4.6478,-.5172,.0026;2.1277,.6471,-1.4057;-5.5196,-1.482,.75;3.3488,.1086,-.7285;3.6692,-1.2444,-.7601;4.2133,.9298,-.0129;5.3397,.428,.62;4.7969,-1.7415,-.1262;5.6709,-.9227,.5817;6.8842,-1.4674,1.2778;-2.8459,1.1547,-1.1932;-.8735,.3217,1.0532;-2.3206,1.4244,2.6293;-3.2571,2.8675,2.2051;-1.5153,2.9908,2.4945;-2.8171,4.0387,-.0503;-1.7595,3.2862,-1.2534;-1.064,4.0337,.195;-3.2961,-.272,1.5353;2.2775,1.6761,-1.7297;1.8511,.0369,-2.264;6.6268,-1.781,2.2941;7.2767,-2.3344,.7463;7.6638,-.7088,1.3452; 0.3051311 0.0595796 0.0553316 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= 680 680 680 680 680 MxSgAt= 41 MxSgA2= 41. 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= 686 RedAO= T EigKep= 1.22D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.33D-07 NBFU= 685 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= 679 679 679 679 679 MxSgAt= 41 MxSgA2= 41. 1 1.98095417e+00 6.59740782e-01 1.44659027e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003386663 -0.001684147 0.014129706 0.001140099 -0.017133756 0.000774927 0.016618139 0.004649263 -0.000064730 -0.003542992 0.001707001 -0.013627121 0.008686003 -0.010002887 0.003592424 0.000763107 0.012743154 0.004210883 -0.008530516 0.010027820 -0.003370472 -0.000839660 -0.012822974 -0.004142294 -0.004054096 -0.000296651 -0.011621210 0.001259600 -0.000125616 0.015652970 0.000905635 0.006923737 -0.000564863 0.007463949 -0.005424994 0.003175814 -0.007298493 -0.003447458 -0.004072805 0.000619802 0.001595878 -0.004181359 -0.000386713 0.002555658 0.003909152 -0.003594753 0.001485034 -0.002871032 0.010305757 0.002261896 -0.006967222 -0.002266795 0.001425568 -0.004082064 -0.010014375 -0.002155920 0.008122110 -0.010292637 0.007608732 0.006171806 0.002737558 0.000923648 0.002165582 -0.004618798 0.005136428 -0.001021071 -0.000358356 -0.006656201 -0.001636452 0.004705817 -0.005511897 0.001431304 0.000302259 0.007134777 0.001946407 -0.003282419 -0.001105503 -0.002229149 -0.003330447 -0.001079743 -0.001396400 -0.001188878 0.000137154 -0.000487399 -0.000929602 -0.000184425 0.001308608 -0.000042255 -0.001286703 -0.000745629 0.001975496 0.000709885 0.000765081 -0.001514559 0.001534255 0.000084473 0.002063497 0.001064176 -0.000432095 -0.001221758 -0.002148387 0.000792795 -0.001634715 0.000868701 -0.000874019 0.001246678 -0.000660961 -0.000827450 0.000951991 0.001554477 -0.001368241 0.001974174 -0.000895361 -0.001424423 0.001168490 0.000338723 -0.002034237 0.001164066 -0.002405711 0.000829291 -0.000495963 0.002643331 0.000978405 0.017133756 0.005186988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1966.25647308398 -1966.25647500726 -0.000001923284 -1966.25647500752 -0.000000000262 -1966.25647502408 -0.000000016559 -1966.25647502417 -0.000000000084 -1966.25647502453 -0.000000000361 -1966.25647502444 0.000000000085 -1966.25647502456 -0.000000000119 -1966.25647502 8 1.959957333499e+03 -9.928001678071e+03 3.356882929488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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) PT105028.600S 2023-05-13T01:28:55.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.368896 -0.091624 -0.091375 -0.161085 -0.201483 -0.210456 -0.222746 -0.220916 0.047119 -0.376602 0.263363 0.282046 -0.338379 -0.596433 -0.579587 -0.411362 -0.132344 -0.417835 0.048079 0.515764 0.743224 -0.375088 -0.404218 -0.502171 -0.516317 1.274836 -0.257148 0.194130 0.204322 0.155983 0.164299 0.168116 0.165444 0.159678 0.165735 0.196883 0.213134 0.217813 0.206715 0.175878 0.175714 -0.00000 -101.57347 -24.73099 -24.72462 -24.72461 -24.71740 -24.71738 -24.71424 -24.71423 -19.18314 -19.12718 -10.44891 -10.31954 -10.28811 -10.28805 -10.28346 -10.28336 -10.25736 -10.24734 -10.22107 -10.21891 -10.21380 -10.21155 -10.20194 -10.20044 -10.17679 -10.16095 -10.15894 -9.48789 -7.25263 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1.47881 1.48446 1.48826 1.49006 1.49613 1.50612 1.51557 1.51849 1.52247 1.52490 1.53133 1.54902 1.55539 1.56008 1.56786 1.57087 1.57585 1.57906 1.59032 1.59271 1.60993 1.62490 1.62789 1.63288 1.64187 1.64983 1.65213 1.66239 1.66788 1.67691 1.68099 1.68797 1.69135 1.70308 1.70812 1.71622 1.72241 1.72542 1.73680 1.73990 1.75003 1.75791 1.77891 1.79251 1.79274 1.79710 1.81511 1.82056 1.83104 1.83723 1.84086 1.85480 1.85877 1.87471 1.87828 1.89527 1.89951 1.90761 1.91978 1.93949 1.94705 1.95377 1.96178 1.96841 1.98394 1.99849 2.01157 2.01897 2.03014 2.03378 2.03974 2.05997 2.06869 2.08624 2.09322 2.09656 2.09945 2.11520 2.12897 2.13386 2.15107 2.16953 2.17923 2.18822 2.20297 2.21584 2.22039 2.24097 2.24594 2.25820 2.27281 2.28702 2.31292 2.32085 2.33126 2.35263 2.35924 2.39054 2.39835 2.40620 2.41537 2.43256 2.43560 2.45313 2.47854 2.48759 2.49312 2.51393 2.52584 2.53651 2.55443 2.55717 2.55944 2.56311 2.56796 2.59697 2.59931 2.62256 2.62497 2.63299 2.66000 2.66212 2.66536 2.67931 2.69507 2.71336 2.72105 2.73041 2.74011 2.75189 2.75695 2.76331 2.79025 2.80427 2.82095 2.83938 2.85358 2.86225 2.87384 2.88006 2.88453 2.89600 2.91039 2.92184 2.93400 2.94870 2.98280 2.98944 3.00119 3.01969 3.04207 3.06559 3.07149 3.07542 3.08216 3.10158 3.11074 3.11396 3.12747 3.14245 3.18049 3.18244 3.20323 3.21319 3.22068 3.23423 3.25459 3.26109 3.34376 3.35981 3.40186 3.44309 3.44828 3.52275 3.56930 3.59768 3.63203 3.64687 3.66844 3.69791 3.71657 3.73327 3.73725 3.75187 3.75716 3.75995 3.76532 3.76665 3.77112 3.77458 3.77839 3.77904 3.78937 3.80310 3.81372 3.81558 3.82866 3.82885 3.83854 3.84205 3.84917 3.89452 3.89597 3.90797 3.91671 3.93330 3.93980 3.97869 3.98315 3.98676 3.99821 4.00283 4.03976 4.06973 4.10145 4.13463 4.15021 4.15159 4.17794 4.18167 4.19045 4.24786 4.31595 4.39233 4.53561 4.55366 4.68806 4.77439 4.79642 4.89152 4.89198 4.91676 4.92135 4.95230 5.05668 5.09091 5.26125 5.37742 5.64430 5.88140 6.28887 6.29375 6.30653 6.32973 6.33058 6.35443 6.36039 6.36312 6.37572 6.39169 6.39857 6.42592 6.45250 6.50748 6.53055 6.60075 6.70042 6.71962 6.74510 6.80631 6.83454 9.79843 23.41389 23.46064 23.61783 23.79326 23.79779 23.84717 23.87103 23.88244 23.90124 23.96112 23.97038 23.99479 23.99691 24.01280 24.04269 24.12166 24.19581 25.86220 26.16211 26.60562 49.91283 50.01176 66.73189 66.74858 66.76921 66.77297 66.80174 66.80481 66.84961 215.79658 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 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.378799 -0.101356 -0.101204 -0.160652 -0.211150 -0.211692 -0.226635 -0.225455 0.026302 -0.369838 0.267950 0.229960 -0.274823 -0.593053 -0.580208 -0.430983 -0.190170 -0.332171 0.026158 0.449990 0.858846 -0.504140 -0.307750 -0.542960 -0.501943 1.287392 -0.244681 0.196300 0.205641 0.157172 0.166225 0.170181 0.167737 0.158239 0.166629 0.200241 0.217811 0.215872 0.208805 0.177669 0.176945 -0.00000 2.14448819e+00 8.12027089e-01 1.45313274e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4507 2.0640 3.6935 6.9002 -171.4279 -169.9037 -161.8891 -19.9079 -3.4953 0.0616 -3.6876 -2.1635 5.8511 -19.9079 -3.4953 0.0616 354.3745 1.8776 22.4803 -29.6994 -4.7978 16.7521 11.7166 -19.3237 16.1547 -38.5659 -17931.8687 -2766.6477 -1315.2502 -658.8826 190.3470 129.9006 -2.1267 -33.0803 17.9601 -3622.7566 -3098.6785 -680.4510 -129.0017 -6.6438 18.3036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1966.256475 4.472E-9 3.676E-6 -3.0438133,-0.9514339,3.9952472,14.9352652,1.8900359,-0.7996655 C01 [X(C17H14Cl1F7O2)] -2.0585907 1.2425688 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1228,-.6293,1.8557;5.6804,-2.426,-.5685;6.866,-.6117,-.667;5.2295,-.915,-2.0653;-2.9025,-2.3833,.4611;-3.9893,2.2234,.3914;-6.0536,1.712,-1.2324;-4.9674,-2.8947,-1.1617;-1.0797,.5095,.5382;.1999,.722,2.3831;2.0228,2.2952,.3036;2.6193,.941,.6541;1.1611,1.0415,.1955;2.3859,2.9738,-1.0033;1.8154,3.2682,1.4472;3.5784,.2625,-.2179;.0898,.7474,1.1708;4.6552,-.4188,.1755;-2.2261,.2233,1.3931;5.5984,-1.0868,-.7804;-3.3851,-.0643,.4911;-3.6753,-1.3533,.0571;-4.2177,.9458,.0216;-5.2861,.6785,-.8198;-4.745,-1.6159,-.7839;-5.5876,-.6106,-1.2476;-6.7374,-.8978,-2.1688;2.7372,.7713,1.7173;.9429,.7181,-.8142;2.4682,2.2747,-1.8363;3.3396,3.4999,-.8987;1.6192,3.7114,-1.2571;2.7192,3.8704,1.5772;1.5998,2.7665,2.3899;.9876,3.9462,1.2178;3.406,.3138,-1.2871;-2.4216,1.09,2.0229;-1.9945,-.6339,2.0234;-6.4039,-.8624,-3.2104;-7.1449,-1.8907,-1.9785;-7.528,-.1586,-2.0415; Gaussian 16 GINC-CIBELES2-324 VALENTIN Optimization Tefluthrin-trans/ CONF88 water EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] 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 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1228,-.6293,1.8557;5.6804,-2.426,-.5685;6.866,-.6117,-.667;5.2295,-.915,-2.0653;-2.9026,-2.3833,.4611;-3.9893,2.2234,.3914;-6.0536,1.712,-1.2324;-4.9674,-2.8947,-1.1617;-1.0797,.5095,.5382;.1999,.722,2.3831;2.0228,2.2952,.3036;2.6193,.941,.6541;1.1611,1.0415,.1955;2.3859,2.9738,-1.0033;1.8154,3.2682,1.4472;3.5784,.2625,-.2179;.0898,.7474,1.1708;4.6552,-.4188,.1755;-2.2261,.2233,1.3931;5.5984,-1.0868,-.7804;-3.3851,-.0643,.4911;-3.6753,-1.3533,.0571;-4.2177,.9458,.0216;-5.2861,.6785,-.8198;-4.745,-1.6159,-.7839;-5.5876,-.6106,-1.2476;-6.7374,-.8978,-2.1688;2.7372,.7713,1.7173;.9429,.7181,-.8142;2.4682,2.2747,-1.8363;3.3396,3.4999,-.8987;1.6192,3.7114,-1.2571;2.7192,3.8704,1.5772;1.5998,2.7665,2.3899;.9876,3.9462,1.2178;3.406,.3138,-1.2871;-2.4216,1.09,2.0229;-1.9945,-.6339,2.0234;-6.4039,-.8624,-3.2104;-7.1449,-1.8907,-1.9785;-7.528,-.1586,-2.0415; Optimization Tefluthrin-trans/ CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/CONF88/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 R42 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7567 1.3584 1.3584 1.3477 1.3495 1.3495 1.3518 1.3518 1.3507 1.4585 1.2175 1.5208 1.5251 1.5166 1.5157 1.5319 1.4631 1.0831 1.4784 1.0825 1.0906 1.0942 1.0938 1.0939 1.0895 1.0943 1.3336 1.0842 1.4998 1.4965 1.0892 1.0888 1.3908 1.3906 1.3859 1.386 1.3913 1.3912 1.5011 1.0943 1.0901 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 116.1401 120.2075 116.8333 116.2328 120.2532 113.3087 122.1874 114.1082 118.4272 114.0658 116.1708 121.7527 115.1916 118.6371 116.8402 114.1935 112.9198 109.9659 109.5059 108.3834 107.9332 107.9938 109.2728 112.6058 110.0636 108.312 107.9857 108.4798 126.1849 117.4917 116.3234 122.7523 110.6989 126.5469 123.9364 112.8839 123.1797 107.0473 108.8989 109.0656 111.2483 111.2457 109.264 105.9854 106.9129 112.1886 106.8806 112.1985 112.257 121.8555 121.8441 116.2913 119.6365 118.6236 121.7398 119.5909 118.6464 121.7626 118.3923 119.439 122.1686 118.4112 119.3943 122.1945 115.8382 122.1388 122.0166 110.1549 110.7034 110.7481 108.0333 108.0805 109.0373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D92 D93 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 29 17 29 18 36 18 36 18 36 9 10 9 10 9 10 1 20 1 20 2 3 4 2 3 4 22 23 22 23 22 23 5 25 5 25 6 24 6 24 8 26 8 26 7 26 7 26 25 27 25 27 24 27 24 27 39 40 41 39 40 41 0.3435 -179.1805 -177.5901 62.0358 -57.1263 1.6811 150.1775 -142.1827 6.3137 -141.6754 3.7842 1.2718 146.7314 38.8005 -82.3919 159.0943 -30.6805 -151.8729 89.6132 -176.1572 62.6505 -55.8634 89.3092 -31.0976 -152.2694 159.0666 38.6598 -82.512 -56.9857 -177.3925 61.4357 135.2209 -7.874 -7.0598 -150.1546 140.248 -39.6984 -149.1546 30.899 -7.648 172.4056 127.2173 -52.2843 -162.5841 17.9143 -18.5564 161.942 0.0999 -179.8146 -179.9531 0.1323 59.7084 -59.4783 -179.8676 -120.3685 120.4447 0.0554 90.5845 -88.2716 -150.5517 30.5922 -28.4801 152.6639 0.4509 -179.6548 179.367 -0.7387 -0.4992 179.6292 -179.4154 0.7129 0.0482 -179.8644 -179.847 0.2404 -0.0456 179.9402 179.8272 -0.187 179.6537 0.5521 -0.332 -179.4335 -179.6059 -0.5031 0.3059 179.4087 90.9649 -149.6128 -28.5446 -88.0814 31.3409 152.4091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00172 0.00230 0.00241 0.00265 0.00314 0.00392 0.00590 0.01278 0.01484 0.01815 0.01942 0.01949 0.01988 0.01997 0.02025 0.02214 0.02438 0.02595 0.02608 0.02726 0.02748 0.02980 0.03043 0.03138 0.03259 0.03558 0.04372 0.04430 0.04551 0.04643 0.05380 0.05484 0.05594 0.05632 0.06343 0.06476 0.07730 0.09802 0.09928 0.11289 0.11940 0.12069 0.12194 0.12207 0.12498 0.13105 0.13713 0.14062 0.14161 0.14659 0.14724 0.15286 0.15372 0.15791 0.16183 0.17298 0.17595 0.17841 0.17895 0.18146 0.18477 0.18690 0.19022 0.19696 0.20735 0.21771 0.22105 0.22214 0.22638 0.22771 0.22965 0.23357 0.23694 0.24994 0.25618 0.26087 0.28076 0.29613 0.30166 0.30578 0.31332 0.31719 0.32020 0.33025 0.33063 0.33109 0.33146 0.33500 0.33560 0.33783 0.33817 0.34096 0.34249 0.34357 0.34550 0.34767 0.34875 0.35421 0.35593 0.35730 0.35891 0.36044 0.37812 0.38342 0.39771 0.41489 0.42407 0.43030 0.45378 0.46457 0.47851 0.48311 0.50388 0.52734 0.61749 0.79294 Angle between quadratic step and forces= 87.37 degrees. 1 2 0.00066879 0.00000084 0.00000082 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 R42 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 A68 A69 A70 A71 A72 A73 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 D92 D93 3.31968 2.56698 2.56709 2.54678 2.55013 2.55014 2.55460 2.55461 2.55245 2.75609 2.30073 2.87385 2.88199 2.86601 2.86427 2.89482 2.76480 2.04672 2.79370 2.04558 2.06096 2.06769 2.06692 2.06710 2.05878 2.06798 2.52020 2.04887 2.83425 2.82800 2.05820 2.05759 2.62816 2.62791 2.61893 2.61916 2.62909 2.62906 2.83662 2.06788 2.05994 2.05950 2.02703 2.09802 2.03913 2.02865 2.09881 1.97761 2.13257 1.99156 2.06694 1.99082 2.02756 2.12499 2.01047 2.07061 2.03925 1.99305 1.97082 1.91927 1.91124 1.89165 1.88379 1.88485 1.90717 1.96534 1.92097 1.89040 1.88471 1.89333 2.20234 2.05062 2.03023 2.14243 1.93206 2.20866 2.16310 1.97020 2.14989 1.86833 1.90064 1.90355 1.94165 1.94160 1.90702 1.84979 1.86598 1.95806 1.86542 1.95823 1.95925 2.12678 2.12658 2.02967 2.08805 2.07037 2.12476 2.08725 2.07077 2.12516 2.06634 2.08460 2.13224 2.06666 2.08382 2.13270 2.02176 2.13172 2.12959 1.92257 1.93214 1.93292 1.88554 1.88636 1.90306 0.00599 -3.12729 -3.09953 1.08273 -0.99704 0.02934 2.62109 -2.48156 0.11019 -2.47270 0.06605 0.02220 2.56095 0.67720 -1.43801 2.77672 -0.53548 -2.65068 1.56405 -3.07452 1.09346 -0.97500 1.55874 -0.54276 -2.65760 2.77624 0.67474 -1.44011 -0.99459 -3.09608 1.07226 2.36005 -0.13743 -0.12322 -2.62069 2.44779 -0.69287 -2.60324 0.53929 -0.13348 3.00905 2.22036 -0.91253 -2.83763 0.31266 -0.32387 2.82642 0.00174 -3.13836 -3.14077 0.00231 1.04211 -1.03809 -3.13928 -2.10083 2.10216 0.00097 1.58100 -1.54063 -2.62762 0.53393 -0.49707 2.66449 0.00787 -3.13557 3.13055 -0.01289 -0.00871 3.13512 -3.13139 0.01244 0.00084 -3.13923 -3.13892 0.00420 -0.00080 3.14055 3.13858 -0.00326 3.13555 0.00964 -0.00579 -3.13171 -3.13471 -0.00878 0.00534 3.13127 1.58764 -2.61124 -0.49820 -1.53731 0.54700 2.66004 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2355,-.1797,-1.6182;-5.6171,-2.6806,.1184;-6.792,-1.0256,.8848;-5.059,-1.7295,1.9921;2.8691,-2.1043,-1.4246;3.9591,2.2524,.0714;6.1352,1.2884,1.294;5.0457,-3.0681,-.2029;1.0461,.6124,-.428;-.3633,1.3843,-2.0103;-2.0309,2.1513,.5883;-2.6514,.9715,-.1436;-1.164,.9513,.2219;-2.2985,2.3585,2.0667;-1.9064,3.4482,-.1861;-3.5453,.0238,.5224;-.1659,1.016,-.8668;-4.6478,-.5172,.0026;2.1277,.6471,-1.4057;-5.5196,-1.482,.75;3.3488,.1086,-.7285;3.6692,-1.2444,-.7601;4.2133,.9298,-.0129;5.3397,.428,.62;4.7969,-1.7415,-.1262;5.6709,-.9227,.5817;6.8842,-1.4674,1.2778;-2.8459,1.1547,-1.1932;-.8735,.3217,1.0532;-2.3206,1.4244,2.6293;-3.2571,2.8675,2.2051;-1.5153,2.9908,2.4945;-2.8171,4.0387,-.0503;-1.7595,3.2862,-1.2534;-1.064,4.0337,.195;-3.2961,-.272,1.5353;2.2775,1.6761,-1.7297;1.8511,.0369,-2.264;6.6268,-1.781,2.2941;7.2767,-2.3344,.7463;7.6638,-.7088,1.3452; 0.3051311 0.0595796 0.0553316 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= 686 RedAO= T EigKep= 1.22D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.33D-07 NBFU= 685 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= 679 679 679 679 679 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25647502461 -1966.25647502 1 1.959957332251e+03 -9.928001676855e+03 3.356882929520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12800 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 690000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 6.14D-14 1.00D-09 XBig12= 2.33D+02 6.94D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.14D-14 1.00D-09 XBig12= 4.48D+01 1.54D+00. 123 vectors produced by pass 2 Test12= 6.14D-14 1.00D-09 XBig12= 4.42D-01 5.46D-02. 123 vectors produced by pass 3 Test12= 6.14D-14 1.00D-09 XBig12= 2.88D-03 5.07D-03. 123 vectors produced by pass 4 Test12= 6.14D-14 1.00D-09 XBig12= 1.02D-05 2.74D-04. 111 vectors produced by pass 5 Test12= 6.14D-14 1.00D-09 XBig12= 1.63D-08 1.11D-05. 62 vectors produced by pass 6 Test12= 6.14D-14 1.00D-09 XBig12= 2.20D-11 4.10D-07. 3 vectors produced by pass 7 Test12= 6.14D-14 1.00D-09 XBig12= 2.86D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 791 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.554 2.649 299.325 45.923 5.387 273.544 352.134 5.466 325.099 55.446 10.221 292.684 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118659S 2023-05-13T02:52:07.000 -101.57347 -24.73099 -24.72462 -24.72461 -24.71740 -24.71738 -24.71424 -24.71423 -19.18314 -19.12718 -10.44891 -10.31954 -10.28811 -10.28805 -10.28346 -10.28336 -10.25736 -10.24734 -10.22107 -10.21891 -10.21380 -10.21155 -10.20194 -10.20044 -10.17679 -10.16095 -10.15894 -9.48789 -7.25263 -7.24258 -7.24238 -1.33304 -1.26233 -1.26171 -1.24784 -1.24742 -1.24732 -1.24090 -1.12184 -1.03577 -0.91058 -0.90743 -0.89147 -0.82802 -0.79726 -0.77900 -0.76858 -0.75081 -0.73297 -0.70389 -0.69395 -0.66623 -0.66119 -0.64623 -0.62867 -0.61362 -0.61122 -0.59058 -0.58014 -0.57697 -0.57376 -0.56060 -0.55559 -0.54835 -0.52373 -0.52021 -0.51704 -0.50191 -0.49721 -0.49037 -0.48999 -0.48657 -0.48130 -0.47945 -0.47475 -0.47064 -0.45873 -0.45279 -0.45105 -0.44820 -0.44129 -0.43735 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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 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.378799 -0.101356 -0.101204 -0.160652 -0.211150 -0.211692 -0.226635 -0.225455 0.026302 -0.369838 0.267950 0.229960 -0.274823 -0.593053 -0.580208 -0.430983 -0.190170 -0.332171 0.026158 0.449990 0.858845 -0.504140 -0.307750 -0.542960 -0.501943 1.287392 -0.244681 0.196300 0.205641 0.157172 0.166225 0.170181 0.167737 0.158239 0.166629 0.200241 0.217811 0.215872 0.208805 0.177669 0.176945 -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 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C 0.378799 -0.101356 -0.101204 -0.160652 -0.211150 -0.211692 -0.226635 -0.225455 0.026302 -0.369838 0.267950 0.426260 -0.069182 -0.099476 -0.087603 -0.230742 -0.190170 -0.332171 0.459841 0.449990 0.858845 -0.504140 -0.307750 -0.542960 -0.501943 1.287392 0.318738 -0.00000 2.14448860e+00 8.12026883e-01 1.45313281e+00 3.53554137e+02 2.64947980e+00 2.99325053e+02 4.59226957e+01 5.38668308e+00 2.73544471e+02 0.0008 0.0009 0.0015 2.1973 6.1279 8.6175 11.5078 20.1894 23.6833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1847 19.6819 23.6772 27.7565 31.6143 38.5210 49.6436 65.0651 74.3215 111.4280 114.5980 130.8928 135.6848 157.6867 163.3475 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oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tefluthrin-trans/ CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 686 A 686 1101 713 106 106 2644.9282189417 41 41 41 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 -0.0427578615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.068538 0.000000 3.066444 2.169548 0.000000 3.932780 2.174090 2.173683 0.000000 8.332310 8.644598 9.991743 8.641122 0.000000 9.659770 10.772229 11.269168 10.043459 4.733587 0.000000 11.829185 12.459995 13.139068 11.614851 5.437659 2.675753 0.000000 10.772582 10.674613 12.061727 10.426560 2.675549 5.437237 4.733564 0.000000 6.442274 7.452566 8.114354 6.972323 3.420102 3.380035 5.414901 5.439942 0.000000 5.132156 6.975542 7.451082 6.911221 4.791887 4.875435 7.290948 7.235140 2.255218 0.000000 4.535632 6.035663 5.731417 5.118646 6.794993 6.013103 8.241801 8.828644 3.587319 3.181537 0.000000 3.190149 4.711882 4.710688 4.201538 6.448117 6.736940 8.909111 8.692924 3.725808 2.981737 1.520777 0.000000 4.608971 5.747331 6.001890 5.048898 5.321009 5.287860 7.385169 7.409097 2.328413 2.410691 1.525086 1.531871 0.000000 5.352257 6.340453 5.748088 4.933291 7.668762 6.568908 8.536366 9.409308 4.523130 4.616966 1.516628 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2355,-.1797,-1.6182;-5.6171,-2.6806,.1184;-6.792,-1.0256,.8848;-5.059,-1.7295,1.9921;2.8691,-2.1043,-1.4246;3.9591,2.2524,.0714;6.1352,1.2884,1.294;5.0457,-3.0681,-.2029;1.0461,.6124,-.428;-.3633,1.3843,-2.0103;-2.0309,2.1513,.5883;-2.6514,.9715,-.1436;-1.164,.9513,.2219;-2.2985,2.3585,2.0667;-1.9064,3.4482,-.1861;-3.5453,.0238,.5224;-.1659,1.016,-.8668;-4.6478,-.5172,.0026;2.1277,.6471,-1.4057;-5.5196,-1.482,.75;3.3488,.1086,-.7285;3.6692,-1.2444,-.7601;4.2133,.9298,-.0129;5.3397,.428,.62;4.7969,-1.7415,-.1262;5.6709,-.9227,.5817;6.8842,-1.4674,1.2778;-2.8459,1.1547,-1.1932;-.8735,.3217,1.0532;-2.3206,1.4244,2.6293;-3.2571,2.8675,2.2051;-1.5153,2.9908,2.4945;-2.8171,4.0387,-.0503;-1.7595,3.2862,-1.2534;-1.064,4.0337,.195;-3.2961,-.272,1.5353;2.2775,1.6761,-1.7297;1.8511,.0369,-2.264;6.6268,-1.781,2.2941;7.2767,-2.3344,.7463;7.6638,-.7088,1.3452; 0.3051311 0.0595796 0.0553316 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= 686 RedAO= T EigKep= 1.22D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.33D-07 NBFU= 685 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= 679 679 679 679 679 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25647502450 -1966.25647502 1 1.959957334377e+03 -9.928001678342e+03 3.356882928881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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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2.21584 2.22039 2.24097 2.24594 2.25820 2.27281 2.28702 2.31292 2.32085 2.33126 2.35263 2.35924 2.39054 2.39835 2.40620 2.41537 2.43256 2.43560 2.45313 2.47854 2.48759 2.49312 2.51393 2.52584 2.53651 2.55443 2.55717 2.55944 2.56311 2.56796 2.59697 2.59931 2.62256 2.62497 2.63299 2.66000 2.66212 2.66536 2.67931 2.69507 2.71336 2.72105 2.73041 2.74011 2.75189 2.75695 2.76331 2.79025 2.80427 2.82095 2.83938 2.85358 2.86225 2.87384 2.88006 2.88453 2.89600 2.91039 2.92184 2.93400 2.94870 2.98280 2.98944 3.00119 3.01969 3.04207 3.06559 3.07149 3.07542 3.08216 3.10158 3.11074 3.11396 3.12747 3.14245 3.18049 3.18244 3.20323 3.21319 3.22068 3.23423 3.25459 3.26109 3.34376 3.35981 3.40186 3.44309 3.44828 3.52275 3.56930 3.59768 3.63203 3.64687 3.66844 3.69791 3.71657 3.73327 3.73725 3.75187 3.75716 3.75995 3.76532 3.76665 3.77112 3.77458 3.77839 3.77904 3.78937 3.80310 3.81372 3.81558 3.82866 3.82885 3.83854 3.84205 3.84917 3.89452 3.89597 3.90797 3.91671 3.93330 3.93980 3.97869 3.98315 3.98676 3.99821 4.00283 4.03976 4.06973 4.10145 4.13463 4.15021 4.15159 4.17794 4.18167 4.19045 4.24786 4.31595 4.39233 4.53561 4.55366 4.68806 4.77439 4.79642 4.89152 4.89198 4.91676 4.92135 4.95230 5.05668 5.09091 5.26125 5.37742 5.64430 5.88140 6.28887 6.29375 6.30653 6.32973 6.33058 6.35443 6.36039 6.36312 6.37572 6.39169 6.39857 6.42592 6.45250 6.50748 6.53055 6.60075 6.70042 6.71962 6.74510 6.80631 6.83454 9.79843 23.41389 23.46064 23.61783 23.79326 23.79779 23.84717 23.87103 23.88244 23.90124 23.96112 23.97038 23.99479 23.99691 24.01280 24.04269 24.12166 24.19581 25.86220 26.16211 26.60562 49.91283 50.01176 66.73189 66.74858 66.76921 66.77297 66.80174 66.80481 66.84961 215.79658 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 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.378799 -0.101356 -0.101204 -0.160652 -0.211150 -0.211692 -0.226635 -0.225455 0.026302 -0.369838 0.267950 0.229960 -0.274823 -0.593053 -0.580208 -0.430983 -0.190170 -0.332171 0.026158 0.449990 0.858846 -0.504140 -0.307750 -0.542960 -0.501943 1.287392 -0.244681 0.196300 0.205641 0.157172 0.166225 0.170181 0.167737 0.158239 0.166629 0.200241 0.217811 0.215872 0.208805 0.177669 0.176945 -0.00000 5.4507 2.0640 3.6935 6.9002 -171.4279 -169.9037 -161.8891 -19.9079 -3.4953 0.0616 -3.6876 -2.1635 5.8511 -19.9079 -3.4953 0.0616 354.3745 1.8776 22.4803 -29.6994 -4.7978 16.7521 11.7166 -19.3237 16.1547 -38.5659 -17931.8687 -2766.6477 -1315.2502 -658.8826 190.3470 129.9006 -2.1267 -33.0803 17.9601 -3622.7566 -3098.6785 -680.4510 -129.0017 -6.6438 18.3036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Tefluthrin-trans/ CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.256475 RMSD=3.218e-09 Dipole=-2.0585905,1.2425689,-1.2601744 Quadrupole=-3.0438126,-0.9514339,3.9952465,14.9352637,1.8900342,-0.7996657 PG=C01 [X(C17H14Cl1F7O2)] 0 5.1227837538 -0.629285038 1.8556753456 0 5.6804120701 -2.4260239978 -0.5685161403 0 6.8659701412 -0.6117239606 -0.6670361385 0 5.2295455881 -0.9150153024 -2.0652585014 0 -2.9025498943 -2.3832648762 0.4610558122 0 -3.9892650968 2.2233652422 0.3913994841 0 -6.0536196513 1.7120041279 -1.2323629786 0 -4.9673960093 -2.8947033838 -1.161720918 0 -1.0796558349 0.5095204918 0.5381935782 0 0.1998960891 0.722027743 2.3830772215 0 2.0227664745 2.2952383159 0.3035752654 0 2.6192735909 0.9409526776 0.6540772013 0 1.1611117756 1.0415387979 0.1955194557 0 2.3858638843 2.9738172874 -1.0032721864 0 1.8153803873 3.268159728 1.4471599652 0 3.5783951908 0.2625438113 -0.2179451016 0 0.0897706319 0.7473931692 1.1708419727 0 4.6552381825 -0.41878524 0.1754729311 0 -2.2260774478 0.2232512455 1.393107153 0 5.5983624211 -1.0867818035 -0.780438346 0 -3.3850654818 -0.0642772317 0.4910947031 0 -3.6752582487 -1.3533206222 0.0570680953 0 -4.2176715896 0.945792543 0.0216437224 0 -5.2861039308 0.6784875877 -0.8197821941 0 -4.7450337506 -1.6159105743 -0.7839307009 0 -5.5875835058 -0.6105803834 -1.2475764169 0 -6.7373824884 -0.897774036 -2.1688267958 0 2.7372132446 0.7712801107 1.717261825 0 0.9428779222 0.7180641653 -0.8141766754 0 2.4681949524 2.2747351644 -1.836304567 0 3.3395563121 3.4998909018 -0.898724969 0 1.6191693529 3.7114202604 -1.2571313114 0 2.719193969 3.8704429408 1.5771939767 0 1.5997699518 2.7664949111 2.3899041091 0 0.9875996758 3.9461841961 1.2177902173 0 3.4060091601 0.3137854549 -1.2871433884 0 -2.4216299476 1.0900344245 2.0229456301 0 -1.9945064234 -0.6338773422 2.0233873326 0 -6.4038828044 -0.8623830817 -3.2104451234 0 -7.1449378669 -1.8907237122 -1.9785398462 0 -7.5280476084 -0.1585916309 -2.041527734 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1228,-.6293,1.8557;5.6804,-2.426,-.5685;6.866,-.6117,-.667;5.2295,-.915,-2.0653;-2.9026,-2.3833,.4611;-3.9893,2.2234,.3914;-6.0536,1.712,-1.2324;-4.9674,-2.8947,-1.1617;-1.0797,.5095,.5382;.1999,.722,2.3831;2.0228,2.2952,.3036;2.6193,.941,.6541;1.1611,1.0415,.1955;2.3859,2.9738,-1.0033;1.8154,3.2682,1.4472;3.5784,.2625,-.2179;.0898,.7474,1.1708;4.6552,-.4188,.1755;-2.2261,.2233,1.3931;5.5984,-1.0868,-.7804;-3.3851,-.0643,.4911;-3.6753,-1.3533,.0571;-4.2177,.9458,.0216;-5.2861,.6785,-.8198;-4.745,-1.6159,-.7839;-5.5876,-.6106,-1.2476;-6.7374,-.8978,-2.1688;2.7372,.7713,1.7173;.9429,.7181,-.8142;2.4682,2.2747,-1.8363;3.3396,3.4999,-.8987;1.6192,3.7114,-1.2571;2.7192,3.8704,1.5772;1.5998,2.7665,2.3899;.9876,3.9462,1.2178;3.406,.3138,-1.2871;-2.4216,1.09,2.0229;-1.9945,-.6339,2.0234;-6.4039,-.8624,-3.2104;-7.1449,-1.8907,-1.9785;-7.528,-.1586,-2.0415; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tefluthrin-trans/ CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 686 A 686 1101 713 106 106 2644.9282189417 41 41 41 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 -0.0427578615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.068538 0.000000 3.066444 2.169548 0.000000 3.932780 2.174090 2.173683 0.000000 8.332310 8.644598 9.991743 8.641122 0.000000 9.659770 10.772229 11.269168 10.043459 4.733587 0.000000 11.829185 12.459995 13.139068 11.614851 5.437659 2.675753 0.000000 10.772582 10.674613 12.061727 10.426560 2.675549 5.437237 4.733564 0.000000 6.442274 7.452566 8.114354 6.972323 3.420102 3.380035 5.414901 5.439942 0.000000 5.132156 6.975542 7.451082 6.911221 4.791887 4.875435 7.290948 7.235140 2.255218 0.000000 4.535632 6.035663 5.731417 5.118646 6.794993 6.013103 8.241801 8.828644 3.587319 3.181537 0.000000 3.190149 4.711882 4.710688 4.201538 6.448117 6.736940 8.909111 8.692924 3.725808 2.981737 1.520777 0.000000 4.608971 5.747331 6.001890 5.048898 5.321009 5.287860 7.385169 7.409097 2.328413 2.410691 1.525086 1.531871 0.000000 5.352257 6.340453 5.748088 4.933291 7.668762 6.568908 8.536366 9.409308 4.523130 4.616966 1.516628 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1.385876 2.736674 2.357606 0.000000 11.150896 11.433490 12.467078 10.852261 3.642971 3.643091 2.368928 2.368380 4.976446 6.960777 8.292604 8.565982 7.096260 8.745482 8.781236 9.264861 6.318638 10.342981 4.355251 11.205819 2.858760 2.431203 2.431023 1.391256 1.391239 0.000000 12.527260 12.613412 13.688988 11.967389 4.881486 4.883484 2.855773 2.852164 6.427932 8.453959 9.646155 9.944683 8.469786 9.979046 10.177432 10.562554 7.776245 11.641176 5.856274 12.415069 4.359808 3.812969 3.813901 2.531942 2.530437 1.501073 0.000000 2.769781 4.910189 4.964294 4.833505 6.583019 7.007994 9.320085 9.004942 4.003400 2.623683 2.198043 1.083079 2.207450 3.517943 2.675283 2.170582 2.703349 2.733530 5.003965 4.228129 6.299519 6.956289 7.160726 8.415392 8.242491 8.944386 10.375712 0.000000 5.139560 5.691210 6.072315 4.754753 5.102134 5.295789 7.079108 6.935720 2.441933 3.282449 2.214273 2.239587 1.082473 2.684472 3.518223 2.740245 2.160776 4.006676 3.893484 4.993210 4.587688 5.135843 5.232755 6.229110 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7.398006 7.760983 8.712305 8.391451 9.041058 10.253469 3.111758 2.540503 2.241963 3.210382 3.838961 4.618003 4.774826 5.031671 0.000000 7.739652 9.204424 9.817917 8.903602 3.838566 2.530585 4.916831 5.700979 2.083838 2.671614 4.915426 5.225585 4.022173 5.984867 4.798751 6.458067 2.674064 7.468049 1.089151 8.770278 2.146441 3.377313 2.692913 4.056561 4.538601 4.859184 6.336250 5.177713 4.416734 6.340955 6.894551 5.827403 5.861522 4.372280 4.519813 6.746898 0.000000 7.119267 8.296633 9.259963 8.305600 2.515110 3.847893 5.707843 4.908597 2.085692 2.604469 5.260794 5.063800 4.013234 6.431467 5.483901 6.073251 2.641771 6.905082 1.088829 8.106677 2.146164 2.684946 3.383016 4.543185 4.051028 4.859007 6.335548 4.945437 4.302063 6.578218 7.353843 6.534682 6.535056 4.961420 5.524392 6.404939 1.776037 0.000000 12.593012 12.468157 13.513725 11.689777 5.296445 5.322171 3.265419 3.223522 6.654457 8.798167 9.660607 9.980176 8.512030 9.841123 10.310720 10.481717 7.997161 11.574341 6.310733 12.247823 4.842688 4.285213 4.300630 3.055975 3.034396 2.140701 1.094278 10.512411 7.887636 9.510181 10.922824 9.439517 11.338062 10.420707 9.867401 10.065607 6.859931 6.847468 0.000000 12.914698 12.913726 14.130160 12.413193 4.918544 5.700931 3.837630 2.533152 6.991621 8.932903 10.333302 10.501852 9.072770 10.744817 10.892052 11.078182 8.319812 12.085137 6.327091 12.824721 4.855064 4.058470 4.540424 3.376215 2.694838 2.144394 1.090073 10.881274 8.577545 10.477767 11.838469 10.426602 11.963920 10.827876 10.508291 10.800943 6.870694 6.642441 1.767551 0.000000 13.245878 13.482374 14.466593 12.780021 5.710282 4.910788 2.515515 3.849325 6.977327 8.948393 10.136017 10.556676 9.052413 10.448713 10.545768 11.263032 8.316927 12.386091 6.328776 13.219475 4.856683 4.547028 4.054002 2.686945 3.383858 2.144774 1.089838 10.971269 8.604156 10.290192 11.523685 9.963124 11.590264 10.559866 9.999429 10.970225 6.644886 6.882551 1.767890 1.775112 0.000000 C17H14ClF7O2 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 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2355,-.1797,-1.6182;-5.6171,-2.6806,.1184;-6.792,-1.0256,.8848;-5.059,-1.7295,1.9921;2.8691,-2.1043,-1.4246;3.9591,2.2524,.0714;6.1352,1.2884,1.294;5.0457,-3.0681,-.2029;1.0461,.6124,-.428;-.3633,1.3843,-2.0103;-2.0309,2.1513,.5883;-2.6514,.9715,-.1436;-1.164,.9513,.2219;-2.2985,2.3585,2.0667;-1.9064,3.4482,-.1861;-3.5453,.0238,.5224;-.1659,1.016,-.8668;-4.6478,-.5172,.0026;2.1277,.6471,-1.4057;-5.5196,-1.482,.75;3.3488,.1086,-.7285;3.6692,-1.2444,-.7601;4.2133,.9298,-.0129;5.3397,.428,.62;4.7969,-1.7415,-.1262;5.6709,-.9227,.5817;6.8842,-1.4674,1.2778;-2.8459,1.1547,-1.1932;-.8735,.3217,1.0532;-2.3206,1.4244,2.6293;-3.2571,2.8675,2.2051;-1.5153,2.9908,2.4945;-2.8171,4.0387,-.0503;-1.7595,3.2862,-1.2534;-1.064,4.0337,.195;-3.2961,-.272,1.5353;2.2775,1.6761,-1.7297;1.8511,.0369,-2.264;6.6268,-1.781,2.2941;7.2767,-2.3344,.7463;7.6638,-.7088,1.3452; 0.3051311 0.0595796 0.0553316 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= 686 RedAO= T EigKep= 1.22D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.33D-07 NBFU= 685 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= 679 679 679 679 679 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25647502450 -1966.25647502 1 1.959957334377e+03 -9.928001678342e+03 3.356882928881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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 5.0899 243.59 0.0261 0.000 104 109 0.28791 105 109 0.10489 106 107 0.48111 106 108 -0.39225 -1966.06942343 2 Singlet-A 5.4376 228.01 0.5614 0.000 105 107 0.64394 105 108 0.20421 105 111 0.12935 3 Singlet-A 5.5494 223.42 0.0059 0.000 106 107 0.46284 106 108 0.51776 4 Singlet-A 5.6023 221.31 0.0315 0.000 102 107 -0.12381 102 108 -0.11492 102 111 -0.13872 103 107 0.11919 103 108 0.11193 104 107 0.26257 104 108 0.18925 104 111 0.10514 105 107 -0.23804 105 108 0.46415 5 Singlet-A 5.6059 221.17 0.0004 0.000 106 109 0.15217 106 110 0.67438 6 Singlet-A 5.6321 220.14 0.0539 0.000 102 107 0.14323 102 108 0.12851 102 111 0.13854 103 107 -0.10706 104 107 -0.31596 104 108 -0.23360 104 111 -0.12875 105 108 0.45099 7 Singlet-A 5.7897 214.15 0.2171 0.000 103 107 -0.10614 103 108 -0.12240 104 107 0.46776 104 108 -0.38750 106 109 -0.24187 8 Singlet-A 5.8660 211.36 0.0073 0.000 104 112 -0.14832 105 110 -0.16495 105 111 0.23487 105 112 0.57578 105 113 0.13120 9 Singlet-A 5.8969 210.25 0.0033 0.000 104 109 0.13067 104 110 0.59365 105 110 0.27337 105 112 0.15574 10 Singlet-A 5.9737 207.55 0.0033 0.000 102 107 0.18992 102 108 0.15187 102 111 0.19825 103 107 -0.20366 103 108 -0.14200 103 111 -0.13473 104 107 0.21519 104 108 0.43378 105 109 0.10396 105 111 -0.12717 106 109 0.11119 PT41232.200S 2023-05-13T03:21:47.000 -101.57347 -24.73099 -24.72462 -24.72461 -24.71740 -24.71738 -24.71424 -24.71423 -19.18314 -19.12718 -10.44891 -10.31954 -10.28811 -10.28805 -10.28346 -10.28336 -10.25736 -10.24734 -10.22107 -10.21891 -10.21380 -10.21155 -10.20194 -10.20044 -10.17679 -10.16095 -10.15894 -9.48789 -7.25263 -7.24258 -7.24238 -1.33304 -1.26233 -1.26171 -1.24784 -1.24742 -1.24732 -1.24090 -1.12184 -1.03577 -0.91058 -0.90743 -0.89147 -0.82802 -0.79726 -0.77900 -0.76858 -0.75081 -0.73297 -0.70389 -0.69395 -0.66623 -0.66119 -0.64623 -0.62867 -0.61362 -0.61122 -0.59058 -0.58014 -0.57697 -0.57376 -0.56060 -0.55559 -0.54835 -0.52373 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66.77297 66.80174 66.80481 66.84961 215.79658 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 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.378799 -0.101356 -0.101204 -0.160652 -0.211150 -0.211692 -0.226635 -0.225455 0.026302 -0.369838 0.267950 0.229960 -0.274823 -0.593053 -0.580208 -0.430983 -0.190170 -0.332171 0.026158 0.449990 0.858846 -0.504140 -0.307750 -0.542960 -0.501943 1.287392 -0.244681 0.196300 0.205641 0.157172 0.166225 0.170181 0.167737 0.158239 0.166629 0.200241 0.217811 0.215872 0.208805 0.177669 0.176945 -0.00000 5.4507 2.0640 3.6935 6.9002 -171.4279 -169.9037 -161.8891 -19.9079 -3.4953 0.0616 -3.6876 -2.1635 5.8511 -19.9079 -3.4953 0.0616 354.3745 1.8776 22.4803 -29.6994 -4.7978 16.7521 11.7166 -19.3237 16.1547 -38.5659 -17931.8687 -2766.6477 -1315.2502 -658.8826 190.3470 129.9006 -2.1267 -33.0803 17.9601 -3622.7566 -3098.6785 -680.4510 -129.0017 -6.6438 18.3036 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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) GINC-CIBELES2-324 VALENTIN 2023-05-13T00:00:00.000 0 Electronic spectrum Tefluthrin-trans/ CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.256475 RMSD=3.314e-09 PG=C01 [X(C17H14Cl1F7O2)] 0 5.1227837538 -0.629285038 1.8556753456 0 5.6804120701 -2.4260239978 -0.5685161403 0 6.8659701412 -0.6117239606 -0.6670361385 0 5.2295455881 -0.9150153024 -2.0652585014 0 -2.9025498943 -2.3832648762 0.4610558122 0 -3.9892650968 2.2233652422 0.3913994841 0 -6.0536196513 1.7120041279 -1.2323629786 0 -4.9673960093 -2.8947033838 -1.161720918 0 -1.0796558349 0.5095204918 0.5381935782 0 0.1998960891 0.722027743 2.3830772215 0 2.0227664745 2.2952383159 0.3035752654 0 2.6192735909 0.9409526776 0.6540772013 0 1.1611117756 1.0415387979 0.1955194557 0 2.3858638843 2.9738172874 -1.0032721864 0 1.8153803873 3.268159728 1.4471599652 0 3.5783951908 0.2625438113 -0.2179451016 0 0.0897706319 0.7473931692 1.1708419727 0 4.6552381825 -0.41878524 0.1754729311 0 -2.2260774478 0.2232512455 1.393107153 0 5.5983624211 -1.0867818035 -0.780438346 0 -3.3850654818 -0.0642772317 0.4910947031 0 -3.6752582487 -1.3533206222 0.0570680953 0 -4.2176715896 0.945792543 0.0216437224 0 -5.2861039308 0.6784875877 -0.8197821941 0 -4.7450337506 -1.6159105743 -0.7839307009 0 -5.5875835058 -0.6105803834 -1.2475764169 0 -6.7373824884 -0.897774036 -2.1688267958 0 2.7372132446 0.7712801107 1.717261825 0 0.9428779222 0.7180641653 -0.8141766754 0 2.4681949524 2.2747351644 -1.836304567 0 3.3395563121 3.4998909018 -0.898724969 0 1.6191693529 3.7114202604 -1.2571313114 0 2.719193969 3.8704429408 1.5771939767 0 1.5997699518 2.7664949111 2.3899041091 0 0.9875996758 3.9461841961 1.2177902173 0 3.4060091601 0.3137854549 -1.2871433884 0 -2.4216299476 1.0900344245 2.0229456301 0 -1.9945064234 -0.6338773422 2.0233873326 0 -6.4038828044 -0.8623830817 -3.2104451234 0 -7.1449378669 -1.8907237122 -1.9785398462 0 -7.5280476084 -0.1585916309 -2.041527734 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1228,-.6293,1.8557;5.6804,-2.426,-.5685;6.866,-.6117,-.667;5.2295,-.915,-2.0653;-2.9026,-2.3833,.4611;-3.9893,2.2234,.3914;-6.0536,1.712,-1.2324;-4.9674,-2.8947,-1.1617;-1.0797,.5095,.5382;.1999,.722,2.3831;2.0228,2.2952,.3036;2.6193,.941,.6541;1.1611,1.0415,.1955;2.3859,2.9738,-1.0033;1.8154,3.2682,1.4472;3.5784,.2625,-.2179;.0898,.7474,1.1708;4.6552,-.4188,.1755;-2.2261,.2233,1.3931;5.5984,-1.0868,-.7804;-3.3851,-.0643,.4911;-3.6753,-1.3533,.0571;-4.2177,.9458,.0216;-5.2861,.6785,-.8198;-4.745,-1.6159,-.7839;-5.5876,-.6106,-1.2476;-6.7374,-.8978,-2.1688;2.7372,.7713,1.7173;.9429,.7181,-.8142;2.4682,2.2747,-1.8363;3.3396,3.4999,-.8987;1.6192,3.7114,-1.2571;2.7192,3.8704,1.5772;1.5998,2.7665,2.3899;.9876,3.9462,1.2178;3.406,.3138,-1.2871;-2.4216,1.09,2.0229;-1.9945,-.6339,2.0234;-6.4039,-.8624,-3.2104;-7.1449,-1.8907,-1.9785;-7.528,-.1586,-2.0415; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tefluthrin-trans/ CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1187 A 1187 1737 1349 106 106 2644.9282189417 41 41 41 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 -0.0427578615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.068538 0.000000 3.066444 2.169548 0.000000 3.932780 2.174090 2.173683 0.000000 8.332310 8.644598 9.991743 8.641122 0.000000 9.659770 10.772229 11.269168 10.043459 4.733587 0.000000 11.829185 12.459995 13.139068 11.614851 5.437659 2.675753 0.000000 10.772582 10.674613 12.061727 10.426560 2.675549 5.437237 4.733564 0.000000 6.442274 7.452566 8.114354 6.972323 3.420102 3.380035 5.414901 5.439942 0.000000 5.132156 6.975542 7.451082 6.911221 4.791887 4.875435 7.290948 7.235140 2.255218 0.000000 4.535632 6.035663 5.731417 5.118646 6.794993 6.013103 8.241801 8.828644 3.587319 3.181537 0.000000 3.190149 4.711882 4.710688 4.201538 6.448117 6.736940 8.909111 8.692924 3.725808 2.981737 1.520777 0.000000 4.608971 5.747331 6.001890 5.048898 5.321009 5.287860 7.385169 7.409097 2.328413 2.410691 1.525086 1.531871 0.000000 5.352257 6.340453 5.748088 4.933291 7.668762 6.568908 8.536366 9.409308 4.523130 4.616966 1.516628 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2355,-.1797,-1.6182;-5.6171,-2.6806,.1184;-6.792,-1.0256,.8848;-5.059,-1.7295,1.9921;2.8691,-2.1043,-1.4246;3.9591,2.2524,.0714;6.1352,1.2884,1.294;5.0457,-3.0681,-.2029;1.0461,.6124,-.428;-.3633,1.3843,-2.0103;-2.0309,2.1513,.5883;-2.6514,.9715,-.1436;-1.164,.9513,.2219;-2.2985,2.3585,2.0667;-1.9064,3.4482,-.1861;-3.5453,.0238,.5224;-.1659,1.016,-.8668;-4.6478,-.5172,.0026;2.1277,.6471,-1.4057;-5.5196,-1.482,.75;3.3488,.1086,-.7285;3.6692,-1.2444,-.7601;4.2133,.9298,-.0129;5.3397,.428,.62;4.7969,-1.7415,-.1262;5.6709,-.9227,.5817;6.8842,-1.4674,1.2778;-2.8459,1.1547,-1.1932;-.8735,.3217,1.0532;-2.3206,1.4244,2.6293;-3.2571,2.8675,2.2051;-1.5153,2.9908,2.4945;-2.8171,4.0387,-.0503;-1.7595,3.2862,-1.2534;-1.064,4.0337,.195;-3.2961,-.272,1.5353;2.2775,1.6761,-1.7297;1.8511,.0369,-2.264;6.6268,-1.781,2.2941;7.2767,-2.3344,.7463;7.6638,-.7088,1.3452; 0.3051311 0.0595796 0.0553316 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= 1187 RedAO= T EigKep= 1.22D-06 NBF= 1187 NBsUse= 1183 1.00D-06 EigRej= 9.91D-07 NBFU= 1183 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= 1258 1258 1258 1258 1258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.26025227429 -1966.30925717227 -0.049004897979 -1966.35824329630 -0.048986124024 -1966.35906884997 -0.000825553674 -1966.35917952194 -0.000110671974 -1966.35918391118 -0.000004389236 -1966.35918492055 -0.000001009373 -1966.35918497191 -0.000000051361 -1966.35918497594 -0.000000004030 -1966.35918497632 -0.000000000372 -1966.35918497664 -0.000000000323 -1966.35918498 11 1.959446767845e+03 -9.928313358436e+03 3.357602465554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048841 LenY= 4241227691 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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1.40653 1.40986 1.41592 1.41733 1.42136 1.42602 1.43193 1.43595 1.43773 1.43933 1.44398 1.44685 1.45114 1.45397 1.46136 1.46160 1.46270 1.47625 1.47692 1.48192 1.48961 1.49242 1.49614 1.50330 1.50484 1.51278 1.51857 1.52038 1.52386 1.53256 1.54126 1.54394 1.54984 1.55511 1.56101 1.56687 1.56957 1.57720 1.58060 1.58324 1.58835 1.59162 1.59847 1.60188 1.60830 1.61625 1.62492 1.62895 1.63330 1.64802 1.65227 1.65595 1.65868 1.66520 1.66901 1.67345 1.68921 1.69004 1.69277 1.69962 1.70322 1.71088 1.71640 1.71863 1.72022 1.73839 1.74266 1.74420 1.75310 1.77566 1.78115 1.78884 1.79600 1.80178 1.81014 1.83324 1.83839 1.84220 1.84749 1.85680 1.86109 1.86780 1.86864 1.88255 1.88563 1.89573 1.90489 1.91864 1.92040 1.92498 1.94111 1.94157 1.94747 1.95572 1.96511 1.96771 1.97782 1.99724 2.00743 2.02233 2.02652 2.03398 2.04704 2.05213 2.05687 2.06098 2.06912 2.07442 2.08017 2.08847 2.09009 2.10342 2.10682 2.11955 2.12315 2.12767 2.13095 2.13944 2.15088 2.15662 2.17713 2.18629 2.19249 2.19734 2.20814 2.22623 2.23570 2.24115 2.24383 2.24714 2.25096 2.25377 2.26358 2.27072 2.28025 2.29147 2.30311 2.31658 2.32548 2.32712 2.33064 2.34717 2.35068 2.35726 2.36788 2.38561 2.38695 2.39444 2.40481 2.41525 2.43689 2.44345 2.45580 2.45795 2.48793 2.50480 2.51768 2.52912 2.53524 2.55196 2.56155 2.56872 2.58746 2.60496 2.62529 2.63480 2.65219 2.66124 2.66913 2.68482 2.68731 2.69012 2.70437 2.72415 2.74270 2.75271 2.77568 2.77890 2.78243 2.79899 2.80179 2.81503 2.81651 2.82528 2.83326 2.84524 2.85140 2.85302 2.85772 2.86429 2.87271 2.89231 2.90396 2.91048 2.91269 2.91764 2.92190 2.93055 2.93741 2.94089 2.95190 2.95869 2.96429 2.97550 2.98060 2.98845 2.99137 2.99931 3.00058 3.00722 3.01889 3.03282 3.03560 3.04236 3.05193 3.05840 3.06757 3.06962 3.07731 3.08561 3.08949 3.09867 3.11273 3.12737 3.13441 3.13703 3.14343 3.15362 3.17296 3.18322 3.18790 3.19807 3.20663 3.21384 3.21846 3.21895 3.22311 3.22690 3.23726 3.24205 3.25047 3.25744 3.26612 3.27498 3.27700 3.28415 3.28459 3.28695 3.29766 3.30521 3.31998 3.32953 3.33800 3.34125 3.34805 3.35736 3.36350 3.37763 3.39273 3.39593 3.41186 3.41585 3.42360 3.43578 3.44776 3.44983 3.45506 3.46339 3.47466 3.49261 3.49523 3.50326 3.50794 3.51348 3.52638 3.54336 3.54638 3.56594 3.56859 3.57235 3.59949 3.60371 3.60878 3.61402 3.62786 3.63435 3.63928 3.64335 3.65729 3.67179 3.67512 3.68001 3.69019 3.70517 3.71370 3.72586 3.72874 3.75134 3.76234 3.76477 3.77211 3.79956 3.80447 3.82120 3.83438 3.84822 3.86030 3.86652 3.87416 3.88293 3.88692 3.91124 3.93370 3.93594 3.95626 3.96569 3.99276 4.00394 4.01787 4.03449 4.04333 4.04511 4.05535 4.10417 4.13944 4.14808 4.16426 4.18281 4.18748 4.19929 4.20543 4.21003 4.22433 4.24685 4.26459 4.27813 4.29989 4.30570 4.32096 4.33598 4.33973 4.34229 4.34599 4.34719 4.35383 4.36341 4.37441 4.37763 4.38212 4.39269 4.39556 4.40485 4.40878 4.43632 4.44742 4.45201 4.47483 4.49001 4.49442 4.49774 4.50344 4.51856 4.52729 4.55302 4.56068 4.56603 4.57301 4.58137 4.59613 4.62168 4.62610 4.62813 4.63404 4.64504 4.65694 4.66069 4.67122 4.67443 4.67683 4.68074 4.69392 4.70592 4.70966 4.71200 4.71319 4.71936 4.73196 4.73322 4.73618 4.73684 4.74612 4.74740 4.75062 4.75429 4.76146 4.76535 4.77677 4.78021 4.79043 4.79689 4.80932 4.81312 4.82232 4.83948 4.84256 4.85604 4.86050 4.89212 4.89995 4.90201 4.90975 4.92215 4.96226 4.97503 4.99052 5.01258 5.01316 5.04768 5.08275 5.10259 5.13628 5.15331 5.16280 5.16989 5.19191 5.20313 5.20672 5.21685 5.22829 5.23870 5.26510 5.27804 5.28795 5.30605 5.31515 5.33389 5.36471 5.36996 5.40447 5.42972 5.45649 5.47585 5.53397 5.55954 5.56836 5.58677 5.63215 5.64657 5.66108 5.71000 5.72304 5.73808 5.75113 5.76355 5.76886 5.79128 5.79917 5.83895 5.84691 5.85115 5.86718 5.90237 5.91261 5.93823 5.96003 5.99442 6.01247 6.13406 6.33139 6.36612 6.38125 6.39600 6.39677 6.42178 6.44794 6.49622 6.49901 6.50649 6.51131 6.52480 6.54046 6.57641 6.58489 6.58921 6.59223 6.59613 6.60455 6.61266 6.61501 6.61569 6.61717 6.61819 6.61971 6.62149 6.62911 6.65154 6.65634 6.69001 6.69301 6.70003 6.70145 6.70231 6.70860 6.71936 6.72305 6.74169 6.74405 6.75501 6.75840 6.76634 6.77820 6.79635 6.80557 6.81643 6.82670 6.83896 6.85910 6.86721 6.86909 6.88794 6.91046 6.91702 6.92853 6.94895 6.95461 6.98491 7.00044 7.02107 7.03376 7.09249 7.10272 7.14018 7.15035 7.17583 7.18467 7.20347 7.22010 7.23887 7.24567 7.25786 7.26178 7.26879 7.27779 7.28819 7.30143 7.30548 7.31553 7.32070 7.32884 7.35137 7.36569 7.38811 7.40448 7.41293 7.42437 7.45235 7.46478 7.46893 7.47136 7.48219 7.48382 7.50967 7.51157 7.54667 7.55142 7.55683 7.56206 7.56972 7.60592 7.62562 7.63847 7.64905 7.65469 7.67063 7.67455 7.67993 7.69588 7.70130 7.70562 7.71662 7.73036 7.75791 7.76873 7.78082 7.80264 7.80985 7.82701 7.84658 7.88482 7.91744 7.93491 7.95820 7.96317 7.99973 8.02223 8.02452 8.03185 8.07793 8.08581 8.08632 8.10627 8.11890 8.12724 8.13150 8.13791 8.15718 8.22113 8.23839 8.29441 8.32259 8.35855 8.36261 8.42024 8.43130 8.43864 8.51987 8.61925 8.66468 8.70018 8.73387 8.74603 8.83775 8.89948 8.96804 9.03706 9.08410 9.11376 9.11953 9.38306 10.07890 14.40816 14.42618 14.45683 14.47706 14.55992 14.67726 14.79117 14.97267 15.06850 15.23637 19.27679 19.27871 19.30314 19.30703 19.31070 19.32789 19.33077 19.33144 19.33816 19.34602 19.34785 19.35452 19.35914 19.35935 19.36256 19.36909 19.37880 19.38639 19.39165 19.40188 19.41720 19.43132 19.44056 19.44739 19.44930 19.47783 19.50625 19.52418 19.61382 19.67228 19.70215 19.79537 19.79768 19.83593 19.84846 24.08746 24.20669 24.33065 24.44532 24.44802 24.45233 24.46267 24.58669 24.67786 24.76720 24.96644 25.01722 25.12613 25.37657 25.40916 25.73760 25.77439 26.06271 26.73949 28.24311 50.24098 50.48064 66.95886 66.97658 67.00195 67.01399 67.02865 67.05091 67.05380 216.09722 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 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.414820 -0.466222 -0.466508 -0.521228 -0.584850 -0.585898 -0.580795 -0.579011 -0.496358 -0.816169 0.354655 0.224874 -0.359333 -0.499587 -0.540474 0.363173 0.738496 -0.340708 0.034403 1.403137 0.830019 -0.000556 0.070474 0.100389 0.132699 1.032366 -0.364342 0.162956 0.147657 0.165232 0.158831 0.156023 0.151455 0.168793 0.159624 0.184359 0.181118 0.176683 0.192364 0.164015 0.163063 -0.00000 5.3368 1.9459 3.7412 6.8018 -169.9627 -168.5429 -161.3554 -19.1982 -3.5375 0.3910 -3.3424 -1.9226 5.2649 -19.1982 -3.5375 0.3910 343.1584 -1.3742 22.7034 -28.0686 -5.0001 17.3028 11.5563 -19.9081 15.7917 -37.0990 -17798.9059 -2749.6393 -1311.6831 -623.9011 177.5761 134.7193 0.0662 -36.6933 17.5515 -3589.5823 -3086.8121 -677.8155 -119.6321 -7.0731 21.9408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-13T00:00:00.000 0 Single Point Tefluthrin-trans/ CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.359185 RMSD=7.421e-09 Dipole=-2.0115067,1.2047971,-1.289747 Quadrupole=-2.7622928,-0.6864673,3.4487602,14.4482956,1.7462475,-0.8377033 PG=C01 [X(C17H14Cl1F7O2)] 0 5.1227837538 -0.629285038 1.8556753456 0 5.6804120701 -2.4260239978 -0.5685161403 0 6.8659701412 -0.6117239606 -0.6670361385 0 5.2295455881 -0.9150153024 -2.0652585014 0 -2.9025498943 -2.3832648762 0.4610558122 0 -3.9892650968 2.2233652422 0.3913994841 0 -6.0536196513 1.7120041279 -1.2323629786 0 -4.9673960093 -2.8947033838 -1.161720918 0 -1.0796558349 0.5095204918 0.5381935782 0 0.1998960891 0.722027743 2.3830772215 0 2.0227664745 2.2952383159 0.3035752654 0 2.6192735909 0.9409526776 0.6540772013 0 1.1611117756 1.0415387979 0.1955194557 0 2.3858638843 2.9738172874 -1.0032721864 0 1.8153803873 3.268159728 1.4471599652 0 3.5783951908 0.2625438113 -0.2179451016 0 0.0897706319 0.7473931692 1.1708419727 0 4.6552381825 -0.41878524 0.1754729311 0 -2.2260774478 0.2232512455 1.393107153 0 5.5983624211 -1.0867818035 -0.780438346 0 -3.3850654818 -0.0642772317 0.4910947031 0 -3.6752582487 -1.3533206222 0.0570680953 0 -4.2176715896 0.945792543 0.0216437224 0 -5.2861039308 0.6784875877 -0.8197821941 0 -4.7450337506 -1.6159105743 -0.7839307009 0 -5.5875835058 -0.6105803834 -1.2475764169 0 -6.7373824884 -0.897774036 -2.1688267958 0 2.7372132446 0.7712801107 1.717261825 0 0.9428779222 0.7180641653 -0.8141766754 0 2.4681949524 2.2747351644 -1.836304567 0 3.3395563121 3.4998909018 -0.898724969 0 1.6191693529 3.7114202604 -1.2571313114 0 2.719193969 3.8704429408 1.5771939767 0 1.5997699518 2.7664949111 2.3899041091 0 0.9875996758 3.9461841961 1.2177902173 0 3.4060091601 0.3137854549 -1.2871433884 0 -2.4216299476 1.0900344245 2.0229456301 0 -1.9945064234 -0.6338773422 2.0233873326 0 -6.4038828044 -0.8623830817 -3.2104451234 0 -7.1449378669 -1.8907237122 -1.9785398462 0 -7.5280476084 -0.1585916309 -2.041527734