Gaussian 16 GINC-FUENTE APULGAR Optimization teclofthalam CONF7 gas EM64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 111 111 606 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C14H5Cl6NO3)] C1[X(C14H5Cl6NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 442.87269999999984 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9203,-3.3067,-.6461;3.449,2.1115,.9891;3.9566,-2.8259,-1.0558;5.2209,-.1213,-.2364;-2.5289,2.0496,-1.4171;-5.6015,2.4353,-1.1841;-.9454,-1.9235,1.4999;.3651,2.4865,.5083;.0406,1.3635,2.4203;-1.4656,-.2991,-.028;.8294,-.8249,.3828;1.3939,.4002,.7162;-.6223,-1.0948,.6917;1.6227,-1.8217,-.171;2.7506,.6192,.5227;-2.8461,-.165,.1145;2.9829,-1.6041,-.3742;3.5518,-.3837,-.0136;-3.4723,.92,-.5145;-3.6301,-1.0554,.8453;.5315,1.4609,1.3361;-4.8454,1.1001,-.4132;-4.9961,-.8567,.9403;-5.6155,.2109,.3177;-1.0385,.2984,-.7198;-3.1742,-1.8965,1.3393;-5.5895,-1.5559,1.5128;-6.6828,.3606,.3925;-.2037,3.1462,.9308; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725484/Gau-36252.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725484/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/teclofthalam/gaussi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 teclofthalam CONF7 gas 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 35 35 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 14 15 16 16 17 19 20 20 22 23 23 24 14 15 17 18 19 22 13 21 29 21 13 16 25 12 13 14 15 21 17 18 19 20 18 22 23 26 24 24 27 28 1.7101 1.7124 1.7045 1.7042 1.7265 1.7172 1.2018 1.3284 0.9681 1.1941 1.3646 1.3943 1.009 1.3896 1.5086 1.389 1.3879 1.501 1.3924 1.3912 1.4018 1.3934 1.394 1.3886 1.3837 1.0767 1.3849 1.3824 1.0811 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 13 13 16 12 12 13 11 11 15 7 7 10 1 1 11 2 2 12 10 10 19 3 3 14 4 4 15 5 5 16 16 16 23 8 8 9 6 6 19 20 20 24 22 22 23 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 29 16 25 25 13 14 14 15 21 21 10 11 11 11 17 17 12 18 18 19 20 20 14 18 18 15 17 17 16 22 22 23 26 26 9 12 12 19 24 24 24 27 27 23 28 28 109.1294 127.8816 116.4461 115.6063 119.9659 119.7613 120.1884 120.1825 119.2614 120.513 126.2013 121.3133 112.4826 119.9583 119.7581 120.2616 119.882 119.8917 120.2007 118.0936 123.3156 118.5905 120.2901 119.8588 119.8506 120.2322 120.0445 119.7228 119.7926 119.5801 120.6264 119.9812 120.1033 119.9152 125.258 111.1123 123.6054 120.233 119.4294 120.3359 121.4891 119.0305 119.4801 118.9758 119.796 121.2282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 16 16 25 25 13 13 25 25 13 13 14 14 12 12 14 14 12 12 13 13 11 11 21 21 11 11 15 15 1 1 11 11 2 2 12 12 10 10 20 20 10 10 19 19 3 3 14 14 5 5 16 16 16 16 26 26 6 6 19 19 20 20 27 27 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 12 7 11 7 11 19 20 19 20 15 21 15 21 7 10 7 10 1 17 1 17 2 18 2 18 8 9 8 9 3 18 3 18 4 17 4 17 5 22 5 22 23 26 23 26 4 15 4 15 6 24 6 24 24 27 24 27 23 28 23 28 22 28 22 28 0.9761 179.23 7.6683 -171.7348 -175.4388 5.1581 165.7475 -14.4417 -11.1676 168.6432 175.3502 -2.2734 -1.316 -178.9396 -113.5863 65.8499 63.0656 -117.4982 -177.3434 0.9473 5.9979 -175.7114 -177.7767 0.3828 -0.1832 177.9764 -111.9467 66.3414 70.4377 -111.2742 -1.6151 178.6463 -179.9092 0.3522 -1.1987 179.0786 -179.3581 0.9192 -0.6853 179.6536 179.4948 -0.1664 -179.9337 0.2675 -0.1238 -179.9226 -0.7463 178.977 178.9934 -1.2833 0.1661 -179.3685 179.828 0.2933 0.2954 -179.8848 -179.9054 -0.0856 -179.6632 0.333 -0.1249 179.8713 -0.1696 179.8343 -179.9886 0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 630 A 606 A 1006 630 3002.1795190890 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 606 RedAO= T EigKep= 1.32D-06 NBF= 606 NBsUse= 599 1.00D-06 EigRej= 7.99D-07 NBFU= 599 Berny optimization. local minimum Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00340 0.01104 0.01610 0.01816 0.01974 0.02028 0.02096 0.02131 0.02153 0.02175 0.02182 0.02190 0.02204 0.02231 0.02237 0.02253 0.02263 0.02278 0.02302 0.02305 0.02315 0.02541 0.02700 0.04997 0.06487 0.15581 0.15907 0.16000 0.16020 0.16228 0.19739 0.22169 0.23137 0.23349 0.24008 0.24579 0.24892 0.24973 0.24990 0.24997 0.24999 0.25011 0.25031 0.25199 0.25242 0.26059 0.26402 0.27680 0.29056 0.31725 0.32214 0.33071 0.34012 0.34500 0.34733 0.35375 0.35492 0.35885 0.35951 0.36378 0.41536 0.43241 0.44293 0.45417 0.45815 0.46292 0.46989 0.47222 0.47421 0.48094 0.48351 0.48954 0.50814 0.52450 0.53975 0.54503 0.60688 0.61515 1.03224 1.05714 -3.41974159e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.28877 3.29354 3.27958 3.27874 3.31829 3.30508 2.28865 2.54971 1.83413 2.26652 2.59772 2.65535 1.91152 2.63805 2.86916 2.64041 2.63575 2.85215 2.64981 2.64711 2.66818 2.64573 2.65713 2.63918 2.62598 2.03733 2.63110 2.62454 2.04700 2.04421 1.88848 2.24277 2.02888 2.01146 2.08690 2.08875 2.10620 2.10275 2.08181 2.09825 2.19952 2.11701 1.96639 2.08354 2.10012 2.09907 2.07865 2.10778 2.09659 2.06251 2.14407 2.07658 2.09783 2.09391 2.09144 2.09679 2.09909 2.08729 2.08364 2.10285 2.09670 2.09339 2.07769 2.11210 2.17406 1.93483 2.17389 2.11422 2.06780 2.10117 2.11682 2.08037 2.08600 2.08171 2.08258 2.11889 0.03106 -3.13970 0.06641 -3.05062 -3.08927 0.07689 3.11411 -0.02061 -0.01352 3.13495 3.05695 -0.05537 -0.02950 3.14136 -1.97327 1.14507 1.11261 -2.05223 -3.08598 0.02290 0.11138 -3.06292 -3.11193 0.01020 0.00011 3.12225 -1.79470 1.31773 1.37609 -1.79466 -0.02863 3.11140 -3.13720 0.00282 -0.01011 3.13745 -3.13192 0.01564 0.00613 -3.13503 3.14112 -0.00005 3.13301 -0.00719 -0.00165 3.14134 -0.01766 3.11796 3.12550 -0.02207 0.00011 -3.13986 3.14127 0.00130 0.00215 -3.13996 -3.14087 0.00021 -3.14085 0.00080 -0.00084 3.14080 -0.00089 3.14065 3.14122 -0.00043 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00003 0.00002 0.00003 0.00003 0.00008 -0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00007 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00002 0.00003 -0.00005 -0.00004 -0.00002 0.00007 -0.00004 -0.00009 0.00013 -0.00001 0.00004 -0.00004 -0.00003 -0.00000 0.00003 -0.00004 0.00000 0.00003 0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00006 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00007 0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00009 0.00003 -0.00003 0.00002 0.00014 0.00020 0.00028 0.00032 0.00011 0.00015 0.00014 0.00009 -0.00001 -0.00006 0.00012 0.00006 0.00026 0.00021 0.00002 -0.00005 -0.00012 -0.00019 0.00010 0.00005 0.00015 0.00010 -0.00045 -0.00051 -0.00050 -0.00056 0.00000 -0.00001 0.00007 0.00006 -0.00011 -0.00009 -0.00006 -0.00004 0.00002 0.00004 -0.00002 -0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00005 0.00003 0.00003 -0.00000 0.00006 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00003 0.00005 0.00002 -0.00007 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00007 -0.00003 -0.00024 -0.00020 0.00005 0.00003 0.00022 0.00020 -0.00010 -0.00011 0.00001 0.00000 0.00009 0.00005 -0.00002 -0.00006 -0.00022 -0.00000 -0.00011 0.00011 0.00009 -0.00001 0.00010 0.00000 -0.00001 -0.00007 -0.00002 -0.00007 0.00010 0.00021 -0.00012 -0.00001 0.00001 -0.00010 0.00010 -0.00000 -0.00006 -0.00004 -0.00004 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00012 -0.00010 0.00001 0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00006 0.00003 -0.00002 -0.00001 0.00002 0.00007 -0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00000 0.00007 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00004 -0.00009 0.00014 0.00000 0.00002 -0.00003 -0.00008 0.00004 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00000 -0.00005 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00000 0.00011 -0.00000 -0.00010 -0.00000 -0.00010 0.00000 0.00034 0.00035 0.00033 0.00034 0.00004 -0.00002 0.00000 -0.00006 0.00021 0.00011 0.00024 0.00015 -0.00019 -0.00005 -0.00023 -0.00008 0.00019 0.00004 0.00025 0.00010 -0.00046 -0.00058 -0.00052 -0.00064 0.00010 0.00019 -0.00005 0.00005 -0.00010 -0.00019 0.00005 -0.00004 -0.00004 0.00000 -0.00006 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00009 -0.00010 -0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 3.28882 3.29357 3.27956 3.27873 3.31831 3.30515 2.28862 2.54975 1.83413 2.26650 2.59773 2.65531 1.91152 2.63812 2.86918 2.64037 2.63574 2.85213 2.64983 2.64712 2.66819 2.64575 2.65715 2.63919 2.62597 2.03733 2.63109 2.62456 2.04700 2.04420 1.88849 2.24278 2.02889 2.01144 2.08690 2.08875 2.10620 2.10271 2.08172 2.09838 2.19952 2.11703 1.96636 2.08346 2.10016 2.09911 2.07862 2.10777 2.09663 2.06253 2.14409 2.07654 2.09785 2.09393 2.09140 2.09678 2.09910 2.08729 2.08358 2.10289 2.09671 2.09341 2.07772 2.11206 2.17405 1.93480 2.17394 2.11425 2.06774 2.10119 2.11684 2.08035 2.08600 2.08168 2.08262 2.11889 0.03118 -3.13970 0.06630 -3.05062 -3.08936 0.07690 3.11444 -0.02026 -0.01319 3.13529 3.05699 -0.05540 -0.02950 3.14131 -1.97307 1.14518 1.11285 -2.05209 -3.08618 0.02285 0.11115 -3.06301 -3.11174 0.01025 0.00036 3.12235 -1.79516 1.31715 1.37557 -1.79530 -0.02853 3.11159 -3.13725 0.00287 -0.01021 3.13726 -3.13187 0.01560 0.00609 -3.13503 3.14106 -0.00006 3.13302 -0.00719 -0.00162 3.14134 -0.01766 3.11805 3.12540 -0.02208 0.00013 -3.13983 3.14125 0.00129 0.00213 -3.13998 -3.14087 0.00021 -3.14082 0.00081 -0.00082 3.14082 -0.00090 3.14065 3.14121 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001251 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.701240e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 14 15 16 16 17 19 20 20 22 23 23 24 14 15 17 18 19 22 13 21 29 21 13 16 25 12 13 14 15 21 17 18 19 20 18 22 23 26 24 24 27 28 1.7403 1.7429 1.7355 1.735 1.756 1.749 1.2111 1.3492 0.9706 1.1994 1.3747 1.4052 1.0115 1.396 1.5183 1.3972 1.3948 1.5093 1.4022 1.4008 1.4119 1.4001 1.4061 1.3966 1.3896 1.0781 1.3923 1.3888 1.0832 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 13 13 16 12 12 13 11 11 15 7 7 10 1 1 11 2 2 12 10 10 19 3 3 14 4 4 15 5 5 16 16 16 23 8 8 9 6 6 19 20 20 24 22 22 23 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 29 16 25 25 13 14 14 15 21 21 10 11 11 11 17 17 12 18 18 19 20 20 14 18 18 15 17 17 16 22 22 23 26 26 9 12 12 19 24 24 24 27 27 23 28 28 108.202 128.5012 116.2464 115.248 119.5703 119.6767 120.6764 120.4789 119.279 120.2207 126.0233 121.2959 112.6657 119.3778 120.3279 120.2676 119.098 120.7667 120.1258 118.1733 122.8463 118.9793 120.1971 119.9724 119.8305 120.1373 120.2688 119.593 119.3836 120.4842 120.1322 119.9425 119.043 121.0144 124.5646 110.8577 124.5549 121.1359 118.476 120.388 121.2847 119.1965 119.5187 119.2732 119.3232 121.4037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 16 16 25 25 13 13 25 25 13 13 14 14 12 12 14 14 12 12 13 13 11 11 21 21 11 11 15 15 1 1 11 11 2 2 12 12 10 10 20 20 10 10 19 19 3 3 14 14 5 5 16 16 16 16 26 26 6 6 19 19 20 20 27 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 21 21 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 12 7 11 7 11 19 20 19 20 15 21 15 21 7 10 7 10 1 17 1 17 2 18 2 18 8 9 8 9 3 18 3 18 4 17 4 17 5 22 5 22 23 26 23 26 4 15 4 15 6 24 6 24 24 27 24 27 23 28 23 28 22 28 22 1.7797 -179.8913 3.8048 -174.7876 -177.002 4.4056 178.4252 -1.1806 -0.7748 179.6194 175.1502 -3.1726 -1.6902 179.9869 -113.0602 65.6075 63.748 -117.5843 -176.8138 1.3123 6.3814 -175.4925 -178.3007 0.5846 0.0064 178.8916 -102.8286 75.5006 78.8441 -102.8267 -1.6403 178.27 -179.7485 0.1618 -0.5793 179.7627 -179.4456 0.8964 0.3514 -179.6241 179.9728 -0.0027 179.508 -0.4118 -0.0947 179.9854 -1.0117 178.6458 179.0778 -1.2646 0.0061 -179.9006 179.9813 0.0746 0.1232 -179.9063 -179.9585 0.0119 -179.9575 0.0456 -0.0483 179.9548 -0.0509 179.9459 179.9787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0411230767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.87269999999984 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32.8947 -8.9048 -1.1741 0.9987 15.2516 -12511.0424 -3001.7565 -1160.8149 163.3876 206.6673 -65.7162 -40.5134 -18.3623 20.2741 -2596.6959 -2333.2892 -721.5794 69.6608 34.4818 1.0418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.87269999999984 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2.503814 4.808514 5.713996 0.000000 2.731206 4.039828 1.735477 2.728895 6.683124 9.589894 4.401860 4.956214 5.075570 4.686511 2.427669 2.795321 3.822502 1.402218 2.425833 6.067967 0.000000 4.036142 2.738164 2.725287 1.735035 6.777129 9.794455 5.024237 4.388121 4.618342 5.054203 2.805958 2.422569 4.321832 2.429991 1.400789 6.454456 1.406094 0.000000 6.032169 7.328081 8.352267 8.864544 1.755963 2.745065 4.353452 4.257823 4.930410 2.416910 4.782338 5.159837 3.735511 5.805532 6.427377 1.411938 6.961542 7.236743 0.000000 5.381414 7.728591 8.124353 9.028347 4.037623 4.540070 2.901890 5.140052 4.725957 2.463471 4.508036 5.217990 3.022049 5.462791 6.603466 1.400061 6.805531 7.298015 2.422650 0.000000 5.215566 3.009977 6.039942 5.236481 4.471676 7.000666 3.708453 1.349249 1.199392 2.988214 2.507519 1.509291 2.884329 3.793281 2.518439 3.982515 4.304537 3.807067 4.616775 4.828753 0.000000 7.199433 8.621762 9.679640 10.253766 2.742639 1.748973 5.339573 5.461214 5.981415 3.700569 6.102302 6.492547 4.929291 7.117783 7.783534 2.433892 8.317884 8.617827 1.396596 2.791396 5.832971 0.000000 6.660966 8.952857 9.477595 10.385938 4.533860 3.999643 4.241846 6.158802 5.806304 3.720480 5.882419 6.529111 4.408200 6.835005 7.919274 2.415232 8.180461 8.660167 2.777907 1.389611 5.991247 2.399689 0.000000 7.477324 9.363085 10.190433 10.950342 4.039502 2.705465 5.300553 6.309050 6.367981 4.214095 6.571777 7.088312 5.206423 7.567196 8.449058 2.809764 8.861253 9.256958 2.419977 2.421638 6.433688 1.392316 1.388846 0.000000 4.139551 5.143201 5.966112 6.352760 2.391628 5.119194 3.159088 2.683276 3.571190 1.011530 2.458723 2.832287 2.035369 3.476179 4.017607 2.051868 4.498510 4.726213 2.524906 3.333451 2.815694 3.917288 4.466999 4.712182 0.000000 4.924777 7.628198 7.707545 8.744502 4.882225 5.618173 2.193935 5.406515 4.613073 2.696116 4.232763 5.057984 2.723687 5.091180 6.415213 2.141971 6.448786 7.017604 3.397286 1.078111 4.828093 3.869497 2.153416 3.400756 3.689688 0.000000 7.186401 9.727465 10.089736 11.110251 5.617081 4.846671 4.667478 7.058342 6.445378 4.597225 6.583385 7.282298 5.073058 7.480150 8.672848 3.392372 8.847250 9.379602 3.861132 2.138447 6.763463 3.380937 1.083226 2.141207 5.424237 2.473612 0.000000 8.493620 10.382592 11.252586 12.027431 4.883650 2.819315 6.307983 7.279737 7.324588 5.295567 7.651204 8.152847 6.273950 8.639121 9.512934 3.891460 9.939598 10.336640 3.394508 3.406845 7.444435 2.141012 2.159802 1.081747 5.772085 4.302716 2.486296 0.000000 6.702882 3.897836 7.592326 6.543550 3.768962 6.068564 5.083889 0.970582 2.333998 3.654710 4.109316 3.199273 4.186219 5.389263 3.970462 4.195858 5.887955 5.294740 4.254506 5.204215 1.892256 5.290808 6.065499 6.116322 3.238415 5.555509 6.946032 7.013982 0.000000 C14H5Cl6NO3 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 0 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.569,3.0877,-.2874;-3.0775,-2.957,.4839;-4.4725,2.0977,-1.0211;-5.2389,-.9293,-.6229;2.9202,-1.0182,-1.7776;6.075,-.7645,-1.3656;.3906,1.7649,1.8716;.1664,-2.5171,.1443;-.0732,-1.8697,2.2934;1.3189,.482,.1962;-1.0754,.5252,.4586;-1.4086,-.8239,.5926;.2837,1.0116,.9293;-2.019,1.4241,-.0452;-2.6865,-1.2733,.2605;2.7012,.6245,.4049;-3.304,.9809,-.3893;-3.6447,-.3732,-.2233;3.5805,-.0485,-.4711;3.2368,1.3948,1.444;-.3823,-1.7871,1.1375;4.962,.0582,-.2964;4.6145,1.4857,1.601;5.4834,.826,.7415;1.059,-.0961,-.5921;2.5663,1.9093,2.1134;5.0159,2.0839,2.41;6.5562,.8961,.8613;.8164,-3.122,.5362; 0.2833237 0.0841264 0.0742655 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= 608 608 608 608 608 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 606 RedAO= T EigKep= 1.59D-06 NBF= 606 NBsUse= 599 1.00D-06 EigRej= 8.96D-07 NBFU= 599 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= 607 607 607 607 607 MxSgAt= 29 MxSgA2= 29. 1 4.32092825e-01 -3.43770713e-01 -6.93890520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.008033274 -0.013527094 -0.004284941 0.005609122 0.014504222 0.005119927 0.009312327 -0.012178005 -0.006856466 0.016583189 0.002826004 -0.002108294 0.010088310 0.008341122 -0.007688960 -0.009951139 0.011440886 -0.006189492 -0.005057498 -0.010047143 0.011296574 -0.002200208 0.010961653 -0.010380350 -0.006603612 0.000517833 0.012466810 0.000037795 0.002370087 -0.003309685 -0.001485138 -0.000186070 0.001254843 -0.001447596 0.000738373 0.000224532 0.006675192 0.003580353 -0.005135562 0.000944173 0.004267027 0.001441143 -0.002617575 -0.002825259 -0.000658696 -0.002448974 -0.001382457 0.000591889 -0.002601929 0.002721520 0.001924027 -0.004279815 -0.000525307 0.000401084 -0.002063622 -0.001934085 0.001771786 0.000847737 -0.005077295 0.003123908 0.005293208 -0.008758312 -0.001560483 0.001238258 -0.004560121 0.002916887 -0.002914762 -0.003158925 0.002637491 -0.005016682 -0.000642547 0.001285469 0.000989958 0.001742276 -0.000317135 0.002302064 -0.000097171 -0.000113539 -0.000900911 -0.001010013 0.000829476 -0.001031614 0.000624709 -0.000211331 -0.001266984 0.001273738 0.001529089 0.016583189 0.005605330 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3578.53363394564 -3578.53366210275 -0.000028157106 -3578.53366196807 0.000000134678 -3578.53366235992 -0.000000391848 -3578.53366237784 -0.000000017927 -3578.53366238252 -0.000000004673 -3578.53366238335 -0.000000000833 -3578.53366238327 0.000000000080 -3578.53366238330 -0.000000000028 -3578.53366238292 0.000000000374 -3578.53366238 10 3.568913562472e+03 -1.440524441387e+04 4.289146115173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323815694 LenY= 11323418164 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) PT36159.300S 2023-01-25T16:43:42.000 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 Cl Cl Cl Cl Cl Cl O O O N C C C C C C C C C C C C C C H H H H H 0.727152 0.614653 0.633083 0.672463 0.406680 0.455140 -0.210938 0.026470 -0.096812 0.342074 0.171475 -0.057956 -0.504043 -0.663795 -0.386306 -1.104398 -0.444351 -0.093444 0.745066 0.087062 -1.046436 -0.063451 -0.409982 -0.726158 0.208810 0.168300 0.140018 0.149157 0.260465 -0.00000 -101.58968 -101.58964 -101.58821 -101.58739 -101.58403 -101.57420 -19.20917 -19.15563 -19.13253 -14.39191 -10.35122 -10.32260 -10.29439 -10.29337 -10.29177 -10.29005 -10.27191 -10.26878 -10.26607 -10.25291 -10.24912 -10.20753 -10.20639 -10.20123 -9.50427 -9.50423 -9.50281 -9.50198 -9.49867 -9.48876 -7.26933 -7.26927 -7.26791 -7.26661 -7.26374 -7.25904 -7.25893 -7.25841 -7.25813 -7.25763 -7.25670 -7.25667 -7.25651 -7.25360 -7.25343 -7.25264 -7.24356 -7.24301 -1.15261 -1.08828 -1.06581 -0.99117 -0.97358 -0.93216 -0.92745 -0.90910 -0.88207 -0.87803 -0.86786 -0.85898 -0.80171 -0.78260 -0.76570 -0.75760 -0.71126 -0.69138 -0.65459 -0.64175 -0.63774 -0.60172 -0.58450 -0.57273 -0.56205 -0.53673 -0.52390 -0.52282 -0.50933 -0.50064 -0.48651 -0.48536 -0.47719 -0.47287 -0.46857 -0.46625 -0.45916 -0.45657 -0.43920 -0.43703 -0.42744 -0.41455 -0.41184 -0.39866 -0.39221 -0.37758 -0.36874 -0.36749 -0.36565 -0.36232 -0.36172 -0.35632 -0.34981 -0.34511 -0.33398 -0.33080 -0.32525 -0.32363 -0.30185 -0.28640 -0.27820 -0.27205 -0.25918 -0.08326 -0.07395 -0.05732 -0.05380 -0.04659 -0.03901 -0.03183 -0.01618 -0.01039 -0.00228 0.00224 0.00486 0.01571 0.01842 0.01965 0.02135 0.02743 0.03790 0.04081 0.04258 0.04711 0.04876 0.05682 0.05901 0.06324 0.06907 0.07258 0.07356 0.07512 0.07908 0.08107 0.08405 0.08956 0.09157 0.09254 0.09550 0.09749 0.10277 0.10557 0.10586 0.11014 0.11646 0.11729 0.12071 0.12526 0.12810 0.13321 0.13452 0.13641 0.14044 0.14139 0.14848 0.15052 0.15350 0.15694 0.16059 0.16336 0.16802 0.17032 0.17371 0.17580 0.17794 0.18053 0.18400 0.18626 0.19146 0.19610 0.19823 0.20008 0.20202 0.20445 0.20946 0.21216 0.21517 0.21729 0.21984 0.22161 0.22581 0.22831 0.23321 0.23753 0.24252 0.24358 0.24910 0.25189 0.25290 0.25473 0.25733 0.26696 0.27078 0.27164 0.27544 0.27689 0.28049 0.28420 0.28577 0.28875 0.29068 0.29196 0.29483 0.29692 0.30432 0.30699 0.31038 0.31360 0.31963 0.32782 0.33226 0.34307 0.34869 0.35237 0.35945 0.36793 0.37032 0.37957 0.38211 0.39116 0.40973 0.41078 0.41637 0.42077 0.42426 0.43085 0.43429 0.44152 0.44606 0.44834 0.45003 0.45192 0.45559 0.46014 0.46269 0.46638 0.46807 0.47711 0.47980 0.48556 0.49149 0.49474 0.49567 0.49952 0.50424 0.51427 0.52241 0.53562 0.54015 0.54077 0.54687 0.55762 0.56339 0.56991 0.57217 0.57434 0.58811 0.59385 0.59900 0.59974 0.60412 0.60699 0.61761 0.62217 0.62800 0.63118 0.63714 0.63810 0.64357 0.65070 0.66253 0.67212 0.67735 0.68780 0.69164 0.70088 0.70726 0.71269 0.71492 0.73006 0.73986 0.75582 0.76917 0.77885 0.78860 0.79455 0.80141 0.81106 0.81362 0.82242 0.82538 0.82698 0.82918 0.83679 0.83707 0.84096 0.84436 0.84696 0.84890 0.85534 0.85763 0.86150 0.86971 0.87027 0.87388 0.87774 0.88591 0.88927 0.89391 0.90002 0.90651 0.91435 0.91756 0.92638 0.92998 0.93259 0.94015 0.94356 0.94793 0.95162 0.95964 0.96317 0.97164 0.97472 0.97924 0.98621 0.99761 1.00707 1.02016 1.03341 1.04114 1.04291 1.04858 1.06350 1.07590 1.08539 1.09274 1.12004 1.12808 1.13126 1.14332 1.15324 1.16767 1.17599 1.18041 1.20850 1.21472 1.21491 1.22087 1.23248 1.23617 1.24746 1.25224 1.25688 1.25925 1.26551 1.27316 1.27587 1.27989 1.28800 1.29146 1.29678 1.30190 1.30541 1.31942 1.33839 1.34953 1.35792 1.36584 1.39290 1.40241 1.42368 1.44680 1.45868 1.48196 1.49622 1.51093 1.51741 1.52714 1.54324 1.54857 1.55015 1.57008 1.57657 1.59502 1.61502 1.63364 1.64267 1.66574 1.66747 1.67103 1.68094 1.70444 1.71111 1.72603 1.74382 1.75794 1.77236 1.78401 1.81100 1.81308 1.81928 1.84182 1.84703 1.85852 1.86307 1.86721 1.88376 1.89722 1.89799 1.90252 1.91012 1.92291 1.94273 1.95278 1.96791 1.97745 1.99523 2.01402 2.02565 2.03957 2.10561 2.12933 2.13888 2.16939 2.17001 2.17640 2.19432 2.21667 2.22276 2.24065 2.24195 2.24862 2.26471 2.27088 2.27788 2.28028 2.29585 2.30446 2.32498 2.33198 2.33816 2.37923 2.38909 2.39817 2.41326 2.41617 2.42253 2.43412 2.44241 2.44576 2.45765 2.47365 2.50363 2.51376 2.53093 2.53435 2.56492 2.57931 2.59099 2.61467 2.62010 2.64555 2.65306 2.67656 2.69419 2.70599 2.73111 2.73870 2.74079 2.75460 2.76397 2.77232 2.78433 2.79837 2.82190 2.83273 2.84732 2.86418 2.88101 2.88519 2.90186 2.90591 2.91908 2.94677 2.96469 2.98485 3.00012 3.04024 3.05415 3.06035 3.07755 3.09779 3.13232 3.14095 3.14646 3.15617 3.15934 3.16369 3.18296 3.22508 3.23602 3.28404 3.29088 3.32166 3.35410 3.36856 3.37079 3.39432 3.45209 3.48293 3.51313 3.53930 3.57486 3.62006 3.65571 3.69804 3.72329 3.78921 3.81486 3.83472 3.88995 3.96379 3.96955 3.99385 4.04046 4.04208 4.09670 4.14031 4.22979 4.79544 4.81160 4.82601 5.01420 5.05086 5.09670 5.15317 5.15933 5.28287 5.40003 5.58418 5.78422 5.83131 9.73326 9.75880 9.78542 9.80161 9.80809 9.81050 23.28573 23.47988 23.77668 23.78731 23.81280 23.85581 23.86736 23.90037 23.93432 23.96277 23.97434 24.04013 24.07421 24.15323 25.75861 25.79599 25.80458 25.85586 25.91339 25.92258 26.10278 26.11451 26.12333 26.16936 26.23932 26.29906 26.46321 26.54187 26.61673 26.72762 26.80549 27.01048 35.60351 49.87301 49.97543 50.02446 215.72293 215.75007 215.78194 215.80047 215.80950 215.81132 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 Cl Cl Cl Cl Cl Cl O O O N C C C C C C C C C C C C C C H H H H H 0.758240 0.658726 0.636840 0.680103 0.417731 0.476992 -0.211775 -0.003379 -0.088135 0.361627 0.216065 -0.310053 -0.539316 -0.624416 -0.346466 -1.182195 -0.573598 0.057131 0.669778 0.168095 -0.945908 -0.170491 -0.325615 -0.723658 0.212460 0.174775 0.142408 0.152512 0.261523 -0.00000 4.84193013e-01 -3.68844519e-01 -5.39530398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2307 -0.9375 -1.3713 2.0674 -169.8923 -174.4008 -187.1354 3.6970 8.3475 0.5294 7.2505 2.7420 -9.9925 3.6970 8.3475 0.5294 8.8375 -44.8409 -34.0475 1.9665 25.7737 41.3098 -0.6959 4.4235 -5.0020 14.9140 -12755.9316 -2898.0196 -1384.4342 145.7998 251.4303 -68.6000 -46.1243 -5.6424 40.0930 -2655.0904 -2380.5959 -753.0969 70.6886 24.9142 10.2231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3578.5336624 8.865E-9 1.123E-5 7.2601013,0.4168838,-7.6769851,2.6681553,-4.519424,2.6412177 C01 [X(C14H5Cl6N1O3)] -0.35441 0.5549456 -0.4775051 -0.000010939 -0.000009903 0.000001600 0.000004313 0.000003021 0.000006516 -0.000004721 0.000007357 0.000005118 -0.000006828 0.000000313 0.000002908 0.000008920 -0.000003511 0.000003499 -0.000012086 0.000007783 -0.000004382 0.000000849 0.000012501 -0.000001196 -0.000008612 0.000019005 -0.000013236 -0.000004113 0.000004239 -0.000015887 -0.000016215 0.000000648 -0.000006393 -0.000001181 -0.000025097 -0.000008263 0.000021865 0.000035227 0.000010665 -0.000008259 -0.000023446 -0.000000607 -0.000008807 0.000021007 0.000005960 -0.000010024 -0.000005950 -0.000007096 0.000025004 -0.000003842 -0.000001266 0.000016161 -0.000022069 -0.000015958 0.000020733 0.000008366 -0.000001898 0.000000447 0.000003676 -0.000007870 -0.000001285 0.000004476 -0.000000031 0.000000936 -0.000029024 0.000036565 0.000001325 -0.000007860 0.000006562 0.000004854 -0.000004976 0.000002281 -0.000013173 0.000008120 -0.000004812 0.000001156 0.000005975 0.000005415 -0.000003441 -0.000001936 0.000002093 0.000000568 -0.000001650 0.000000604 0.000001159 -0.000002205 0.000000628 0.000001395 -0.000000245 -0.000001519 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8784,-3.2634,-.8476;3.4904,2.0814,1.1573;3.9718,-2.7925,-1.2457;5.2894,-.1205,-.2296;-2.5635,1.8999,-1.6998;-5.7288,2.2477,-1.4837;-.9515,-1.973,1.4409;.2637,2.4065,.5968;.1897,1.3421,2.5859;-1.4631,-.2393,.0101;.8444,-.8345,.3633;1.4271,.3659,.7733;-.6187,-1.1003,.6699;1.6288,-1.8052,-.265;2.7921,.588,.5917;-2.8585,-.122,.1263;3.0005,-1.5884,-.4592;3.5888,-.3905,-.0166;-3.5101,.8699,-.6386;-3.6214,-.9382,.9701;.5714,1.4083,1.4509;-4.8949,1.0274,-.5486;-4.9979,-.7629,1.0459;-5.6433,.211,.2951;-1.0284,.4048,-.6376;-3.1249,-1.696,1.5545;-5.5762,-1.4001,1.7039;-6.7148,.3485,.3519;-.2833,3.0532,1.0707; Gaussian 16 GINC-FUENTE APULGAR Optimization teclofthalam CONF7 gas EM64L-G16RevC.01 81 C1[X(C14H5Cl6NO3)] 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 0 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8784,-3.2634,-.8476;3.4904,2.0814,1.1573;3.9718,-2.7925,-1.2457;5.2894,-.1205,-.2296;-2.5635,1.8999,-1.6998;-5.7288,2.2477,-1.4837;-.9515,-1.973,1.4409;.2637,2.4065,.5968;.1897,1.3421,2.5859;-1.4631,-.2393,.0101;.8444,-.8345,.3634;1.4271,.3659,.7733;-.6187,-1.1003,.6699;1.6288,-1.8052,-.265;2.7921,.588,.5917;-2.8585,-.122,.1263;3.0005,-1.5884,-.4592;3.5888,-.3905,-.0166;-3.5101,.8699,-.6386;-3.6214,-.9382,.9701;.5714,1.4083,1.4509;-4.8949,1.0274,-.5486;-4.9979,-.7629,1.0459;-5.6433,.211,.2951;-1.0284,.4048,-.6376;-3.1249,-1.696,1.5545;-5.5762,-1.4001,1.7039;-6.7148,.3485,.3519;-.2833,3.0532,1.0707; Optimization teclofthalam CONF7 gas 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 35 35 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/teclofthalam/gaussian/gas/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 14 15 16 16 17 19 20 20 22 23 23 24 14 15 17 18 19 22 13 21 29 21 13 16 25 12 13 14 15 21 17 18 19 20 18 22 23 26 24 24 27 28 1.7403 1.7429 1.7355 1.735 1.756 1.749 1.2111 1.3492 0.9706 1.1994 1.3747 1.4052 1.0115 1.396 1.5183 1.3972 1.3948 1.5093 1.4022 1.4008 1.4119 1.4001 1.4061 1.3966 1.3896 1.0781 1.3923 1.3888 1.0832 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 13 13 16 12 12 13 11 11 15 7 7 10 1 1 11 2 2 12 10 10 19 3 3 14 4 4 15 5 5 16 16 16 23 8 8 9 6 6 19 20 20 24 22 22 23 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 29 16 25 25 13 14 14 15 21 21 10 11 11 11 17 17 12 18 18 19 20 20 14 18 18 15 17 17 16 22 22 23 26 26 9 12 12 19 24 24 24 27 27 23 28 28 108.202 128.5012 116.2464 115.248 119.5703 119.6767 120.6764 120.4789 119.279 120.2207 126.0233 121.2959 112.6657 119.3778 120.3279 120.2676 119.098 120.7667 120.1258 118.1733 122.8463 118.9793 120.1971 119.9724 119.8305 120.1373 120.2688 119.593 119.3836 120.4842 120.1322 119.9425 119.043 121.0144 124.5646 110.8577 124.5549 121.1359 118.476 120.388 121.2847 119.1965 119.5187 119.2732 119.3232 121.4037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 29 16 16 25 25 13 13 25 25 13 13 14 14 12 12 14 14 12 12 13 13 11 11 21 21 11 11 15 15 1 1 11 11 2 2 12 12 10 10 20 20 10 10 19 19 3 3 14 14 5 5 16 16 16 16 26 26 6 6 19 19 20 20 27 27 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 13 13 13 13 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 12 7 11 7 11 19 20 19 20 15 21 15 21 7 10 7 10 1 17 1 17 2 18 2 18 8 9 8 9 3 18 3 18 4 17 4 17 5 22 5 22 23 26 23 26 4 15 4 15 6 24 6 24 24 27 24 27 23 28 23 28 22 28 22 28 1.7797 -179.8913 3.8048 -174.7876 -177.002 4.4056 178.4252 -1.1806 -0.7748 179.6194 175.1502 -3.1726 -1.6902 179.9869 -113.0602 65.6075 63.748 -117.5843 -176.8138 1.3123 6.3814 -175.4925 -178.3007 0.5846 0.0064 178.8916 -102.8286 75.5006 78.8441 -102.8267 -1.6403 178.27 -179.7485 0.1618 -0.5793 179.7627 -179.4456 0.8964 0.3514 -179.6241 179.9728 -0.0027 179.508 -0.4118 -0.0947 179.9854 -1.0117 178.6458 179.0778 -1.2646 0.0061 -179.9006 179.9813 0.0746 0.1232 -179.9063 -179.9585 0.0119 -179.9575 0.0456 -0.0483 179.9548 -0.0509 179.9459 179.9787 -0.0245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00275 0.00343 0.00737 0.00805 0.01238 0.01405 0.01422 0.01565 0.01664 0.01726 0.01901 0.01911 0.02013 0.02155 0.02200 0.02312 0.02423 0.02529 0.02674 0.02839 0.02869 0.02976 0.03139 0.03465 0.05040 0.06541 0.11202 0.11979 0.12273 0.13207 0.14773 0.14970 0.15181 0.15603 0.16105 0.17124 0.17500 0.17576 0.18525 0.19109 0.19784 0.20227 0.20728 0.20925 0.21516 0.21918 0.22876 0.23906 0.23946 0.24193 0.24310 0.27071 0.27319 0.28338 0.28611 0.30143 0.30564 0.32866 0.34239 0.35501 0.35914 0.36283 0.37093 0.40011 0.40908 0.42642 0.43836 0.44971 0.45635 0.46121 0.46325 0.46822 0.49071 0.49655 0.49761 0.49947 0.50874 0.51360 0.60316 0.83264 0.89506 Angle between quadratic step and forces= 72.95 degrees. 1 2 0.00052621 0.00000012 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.28877 3.29354 3.27958 3.27874 3.31829 3.30508 2.28865 2.54971 1.83413 2.26652 2.59772 2.65535 1.91152 2.63805 2.86916 2.64041 2.63575 2.85215 2.64981 2.64711 2.66818 2.64573 2.65713 2.63918 2.62598 2.03733 2.63110 2.62454 2.04700 2.04421 1.88848 2.24277 2.02888 2.01146 2.08690 2.08875 2.10620 2.10275 2.08181 2.09825 2.19952 2.11701 1.96639 2.08354 2.10012 2.09907 2.07865 2.10778 2.09659 2.06251 2.14407 2.07658 2.09783 2.09391 2.09144 2.09679 2.09909 2.08729 2.08364 2.10285 2.09670 2.09339 2.07769 2.11210 2.17406 1.93483 2.17389 2.11422 2.06780 2.10117 2.11682 2.08037 2.08600 2.08171 2.08258 2.11889 0.03106 -3.13970 0.06641 -3.05062 -3.08927 0.07689 3.11411 -0.02061 -0.01352 3.13495 3.05695 -0.05537 -0.02950 3.14136 -1.97327 1.14507 1.11261 -2.05223 -3.08598 0.02290 0.11138 -3.06292 -3.11193 0.01020 0.00011 3.12225 -1.79470 1.31773 1.37609 -1.79466 -0.02863 3.11140 -3.13720 0.00282 -0.01011 3.13745 -3.13192 0.01564 0.00613 -3.13503 3.14112 -0.00005 3.13301 -0.00719 -0.00165 3.14134 -0.01766 3.11796 3.12550 -0.02207 0.00011 -3.13986 3.14127 0.00130 0.00215 -3.13996 -3.14087 0.00021 -3.14085 0.00080 -0.00084 3.14080 -0.00089 3.14065 3.14122 -0.00043 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00007 -0.00004 0.00000 0.00006 -0.00003 0.00009 -0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00008 0.00005 -0.00006 -0.00002 -0.00001 0.00005 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00014 0.00019 0.00001 0.00004 -0.00005 -0.00005 0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00005 -0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00002 0.00003 -0.00005 -0.00004 -0.00005 0.00009 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00015 -0.00000 -0.00008 -0.00003 -0.00028 -0.00024 0.00036 0.00037 0.00056 0.00057 0.00011 -0.00003 -0.00003 -0.00017 0.00030 0.00025 0.00043 0.00039 -0.00015 -0.00005 -0.00029 -0.00019 0.00023 0.00008 0.00036 0.00022 -0.00055 -0.00071 -0.00068 -0.00084 0.00012 0.00018 0.00002 0.00008 -0.00015 -0.00021 -0.00000 -0.00006 -0.00010 -0.00002 -0.00011 -0.00004 0.00004 0.00001 0.00005 0.00003 -0.00002 0.00004 -0.00008 -0.00002 0.00007 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00007 0.00003 -0.00007 -0.00004 0.00000 0.00006 -0.00003 0.00009 -0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00008 0.00005 -0.00006 -0.00002 -0.00001 0.00005 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00014 0.00019 0.00001 0.00004 -0.00005 -0.00005 0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00005 -0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00002 0.00003 -0.00005 -0.00004 -0.00005 0.00009 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00015 -0.00000 -0.00008 -0.00003 -0.00028 -0.00024 0.00036 0.00037 0.00056 0.00057 0.00011 -0.00003 -0.00003 -0.00017 0.00030 0.00025 0.00043 0.00039 -0.00015 -0.00005 -0.00029 -0.00019 0.00023 0.00008 0.00036 0.00022 -0.00055 -0.00071 -0.00068 -0.00084 0.00012 0.00018 0.00002 0.00008 -0.00015 -0.00021 -0.00000 -0.00006 -0.00010 -0.00002 -0.00011 -0.00004 0.00004 0.00001 0.00005 0.00003 -0.00002 0.00004 -0.00008 -0.00002 0.00007 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 3.28884 3.29357 3.27951 3.27870 3.31829 3.30514 2.28862 2.54980 1.83413 2.26650 2.59774 2.65530 1.91152 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-3.14082 0.00082 -0.00081 3.14083 -0.00091 3.14064 3.14119 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001952 0.000526 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.423949e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 630 A 606 A 606 1006 630 111 111 2968.6921309777 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410571400 0.000000 6.277620 0.000000 3.154195 5.455322 0.000000 5.451309 3.163495 3.147781 0.000000 6.263549 6.696685 8.058130 8.240806 0.000000 8.627461 9.591533 10.934452 11.339452 3.191779 0.000000 3.201714 6.020724 5.668158 6.720971 5.240373 7.013593 0.000000 5.883167 3.291159 6.646352 5.685615 3.677486 6.345398 4.622664 0.000000 5.785683 3.671903 6.788286 6.006151 5.124328 7.239528 3.688245 2.257261 0.000000 3.919635 5.589139 6.134599 6.757770 2.951368 5.158818 2.305359 3.213390 3.444883 0.000000 2.714199 4.016767 4.025318 4.540902 4.831889 7.491285 2.383767 3.300906 3.179044 2.409038 0.000000 4.012532 2.710595 4.530696 4.019889 4.939030 7.735830 3.402097 2.355538 2.402085 3.049914 1.395998 0.000000 3.036985 5.219718 5.254101 6.055989 4.289371 6.477712 1.211099 3.616825 3.207775 1.374656 1.518295 2.519122 0.000000 1.740341 4.538058 2.725086 4.029864 5.775923 8.488011 3.097752 4.510487 4.483793 3.476691 1.397243 2.415068 2.534199 0.000000 4.535107 1.742866 4.024388 2.722693 5.971097 8.925711 4.614601 3.114424 3.364277 4.373679 2.422697 1.394781 3.806587 2.795496 0.000000 4.978072 6.799005 7.460971 8.155661 2.740428 4.055472 2.964907 4.045073 4.181443 1.405150 3.778236 4.361552 2.503814 4.808514 5.713996 0.000000 2.731206 4.039828 1.735477 2.728895 6.683124 9.589894 4.401860 4.956214 5.075570 4.686511 2.427669 2.795321 3.822502 1.402218 2.425833 6.067967 0.000000 4.036142 2.738164 2.725287 1.735035 6.777129 9.794455 5.024237 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2.777907 1.389611 5.991247 2.399689 0.000000 7.477324 9.363085 10.190433 10.950342 4.039502 2.705465 5.300553 6.309050 6.367981 4.214095 6.571777 7.088312 5.206423 7.567196 8.449058 2.809764 8.861253 9.256958 2.419977 2.421638 6.433688 1.392316 1.388846 0.000000 4.139551 5.143201 5.966112 6.352760 2.391628 5.119194 3.159088 2.683276 3.571190 1.011530 2.458723 2.832287 2.035369 3.476179 4.017607 2.051868 4.498510 4.726213 2.524906 3.333451 2.815694 3.917288 4.466999 4.712182 0.000000 4.924777 7.628198 7.707545 8.744502 4.882225 5.618173 2.193935 5.406515 4.613073 2.696116 4.232763 5.057984 2.723687 5.091180 6.415213 2.141971 6.448786 7.017604 3.397286 1.078111 4.828093 3.869497 2.153416 3.400756 3.689688 0.000000 7.186401 9.727465 10.089736 11.110251 5.617081 4.846671 4.667478 7.058342 6.445378 4.597225 6.583385 7.282298 5.073058 7.480150 8.672848 3.392372 8.847250 9.379602 3.861132 2.138447 6.763463 3.380937 1.083226 2.141207 5.424237 2.473612 0.000000 8.493620 10.382592 11.252586 12.027431 4.883650 2.819315 6.307983 7.279737 7.324588 5.295567 7.651204 8.152847 6.273950 8.639121 9.512934 3.891460 9.939598 10.336640 3.394508 3.406845 7.444435 2.141012 2.159802 1.081747 5.772085 4.302716 2.486296 0.000000 6.702882 3.897836 7.592326 6.543550 3.768962 6.068564 5.083889 0.970582 2.333998 3.654710 4.109316 3.199273 4.186219 5.389263 3.970462 4.195858 5.887955 5.294740 4.254506 5.204215 1.892256 5.290808 6.065499 6.116322 3.238415 5.555509 6.946032 7.013982 0.000000 C14H5Cl6NO3 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 0 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.569,3.0877,-.2874;-3.0775,-2.957,.4839;-4.4725,2.0977,-1.0211;-5.2389,-.9293,-.6229;2.9202,-1.0182,-1.7776;6.075,-.7645,-1.3656;.3906,1.7649,1.8716;.1664,-2.5171,.1443;-.0732,-1.8697,2.2934;1.3189,.482,.1962;-1.0754,.5252,.4586;-1.4086,-.8239,.5926;.2837,1.0116,.9293;-2.019,1.4241,-.0452;-2.6865,-1.2733,.2605;2.7012,.6245,.4049;-3.304,.9809,-.3893;-3.6447,-.3732,-.2233;3.5805,-.0485,-.4711;3.2368,1.3948,1.444;-.3823,-1.7871,1.1375;4.962,.0582,-.2964;4.6145,1.4857,1.601;5.4834,.826,.7415;1.059,-.0961,-.5921;2.5663,1.9093,2.1134;5.0159,2.0839,2.41;6.5562,.8961,.8613;.8164,-3.122,.5362; 0.2833237 0.0841264 0.0742655 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= 606 RedAO= T EigKep= 1.59D-06 NBF= 606 NBsUse= 599 1.00D-06 EigRej= 8.96D-07 NBFU= 599 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= 607 607 607 607 607 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -3578.53366238344 -3578.53366238345 -0.000000000009 -3578.53366238 2 3.568913562306e+03 -1.440524441231e+04 4.289146113783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323815694 LenY= 11323418164 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8930 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.60% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.02D-14 1.11D-09 XBig12= 3.77D+02 7.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.02D-14 1.11D-09 XBig12= 7.57D+01 1.55D+00. 87 vectors produced by pass 2 Test12= 6.02D-14 1.11D-09 XBig12= 8.86D-01 1.12D-01. 87 vectors produced by pass 3 Test12= 6.02D-14 1.11D-09 XBig12= 9.80D-03 1.44D-02. 87 vectors produced by pass 4 Test12= 6.02D-14 1.11D-09 XBig12= 5.83D-05 1.71D-03. 87 vectors produced by pass 5 Test12= 6.02D-14 1.11D-09 XBig12= 1.78D-07 7.04D-05. 70 vectors produced by pass 6 Test12= 6.02D-14 1.11D-09 XBig12= 3.74D-10 1.72D-06. 4 vectors produced by pass 7 Test12= 6.02D-14 1.11D-09 XBig12= 6.08D-13 6.49D-08. 3 vectors produced by pass 8 Test12= 6.02D-14 1.11D-09 XBig12= 1.05D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 599 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.839 0.808 251.337 18.220 15.414 192.497 472.122 1.770 412.058 30.577 41.454 335.807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26646.400S 2023-01-25T17:40:52.000 -101.58968 -101.58964 -101.58821 -101.58739 -101.58403 -101.57420 -19.20917 -19.15563 -19.13253 -14.39191 -10.35122 -10.32260 -10.29439 -10.29337 -10.29177 -10.29005 -10.27191 -10.26878 -10.26607 -10.25291 -10.24912 -10.20753 -10.20639 -10.20123 -9.50427 -9.50423 -9.50281 -9.50198 -9.49867 -9.48876 -7.26933 -7.26927 -7.26791 -7.26661 -7.26374 -7.25904 -7.25893 -7.25841 -7.25813 -7.25763 -7.25670 -7.25667 -7.25651 -7.25360 -7.25343 -7.25264 -7.24356 -7.24301 -1.15261 -1.08828 -1.06581 -0.99117 -0.97358 -0.93216 -0.92745 -0.90910 -0.88207 -0.87803 -0.86786 -0.85898 -0.80171 -0.78260 -0.76570 -0.75760 -0.71126 -0.69138 -0.65459 -0.64175 -0.63774 -0.60172 -0.58450 -0.57273 -0.56205 -0.53673 -0.52390 -0.52282 -0.50933 -0.50064 -0.48651 -0.48536 -0.47719 -0.47287 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0.95162 0.95964 0.96317 0.97164 0.97472 0.97924 0.98621 0.99761 1.00707 1.02016 1.03341 1.04114 1.04291 1.04858 1.06350 1.07590 1.08539 1.09274 1.12004 1.12808 1.13126 1.14332 1.15324 1.16767 1.17599 1.18041 1.20850 1.21472 1.21491 1.22087 1.23248 1.23617 1.24746 1.25224 1.25688 1.25925 1.26551 1.27316 1.27587 1.27989 1.28800 1.29146 1.29678 1.30190 1.30541 1.31942 1.33839 1.34953 1.35792 1.36584 1.39290 1.40241 1.42368 1.44680 1.45868 1.48196 1.49622 1.51093 1.51741 1.52714 1.54324 1.54857 1.55015 1.57008 1.57657 1.59502 1.61502 1.63364 1.64267 1.66574 1.66747 1.67103 1.68094 1.70444 1.71111 1.72603 1.74382 1.75794 1.77236 1.78401 1.81100 1.81308 1.81928 1.84182 1.84703 1.85852 1.86307 1.86721 1.88376 1.89722 1.89799 1.90252 1.91012 1.92291 1.94273 1.95278 1.96791 1.97745 1.99523 2.01402 2.02565 2.03957 2.10561 2.12933 2.13888 2.16939 2.17001 2.17640 2.19432 2.21667 2.22276 2.24065 2.24195 2.24862 2.26471 2.27088 2.27788 2.28028 2.29585 2.30446 2.32498 2.33198 2.33816 2.37923 2.38909 2.39817 2.41326 2.41617 2.42253 2.43412 2.44241 2.44576 2.45765 2.47365 2.50363 2.51376 2.53093 2.53435 2.56492 2.57931 2.59099 2.61467 2.62010 2.64555 2.65306 2.67656 2.69419 2.70599 2.73111 2.73870 2.74079 2.75460 2.76397 2.77232 2.78433 2.79837 2.82190 2.83273 2.84732 2.86418 2.88101 2.88519 2.90186 2.90591 2.91908 2.94677 2.96469 2.98485 3.00012 3.04024 3.05415 3.06035 3.07755 3.09779 3.13232 3.14095 3.14646 3.15617 3.15934 3.16369 3.18296 3.22508 3.23602 3.28404 3.29088 3.32166 3.35410 3.36856 3.37079 3.39432 3.45209 3.48293 3.51313 3.53930 3.57486 3.62006 3.65571 3.69804 3.72329 3.78921 3.81486 3.83472 3.88995 3.96379 3.96955 3.99385 4.04046 4.04208 4.09670 4.14031 4.22979 4.79544 4.81160 4.82601 5.01420 5.05086 5.09670 5.15317 5.15933 5.28287 5.40003 5.58418 5.78422 5.83131 9.73326 9.75880 9.78542 9.80161 9.80809 9.81050 23.28573 23.47988 23.77668 23.78731 23.81280 23.85581 23.86736 23.90037 23.93432 23.96277 23.97434 24.04013 24.07421 24.15323 25.75861 25.79599 25.80458 25.85586 25.91339 25.92258 26.10278 26.11451 26.12333 26.16936 26.23932 26.29906 26.46321 26.54187 26.61673 26.72762 26.80549 27.01048 35.60351 49.87301 49.97543 50.02446 215.72293 215.75007 215.78194 215.80047 215.80950 215.81132 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 Cl Cl Cl Cl Cl Cl O O O N C C C C C C C C C C C C C C H H H H H 0.758240 0.658726 0.636840 0.680103 0.417731 0.476992 -0.211775 -0.003379 -0.088135 0.361627 0.216065 -0.310053 -0.539316 -0.624416 -0.346466 -1.182196 -0.573598 0.057130 0.669778 0.168095 -0.945908 -0.170491 -0.325615 -0.723658 0.212460 0.174775 0.142408 0.152512 0.261523 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl O O O N C C C C C C C C C C C C C C 0.758240 0.658726 0.636840 0.680103 0.417731 0.476992 -0.211775 0.258144 -0.088135 0.574087 0.216065 -0.310053 -0.539316 -0.624416 -0.346466 -1.182196 -0.573598 0.057130 0.669778 0.342870 -0.945908 -0.170491 -0.183207 -0.571147 -0.00000 4.84193078e-01 -3.68844729e-01 -5.39530495e-01 3.54839362e+02 8.07841520e-01 2.51336771e+02 1.82196050e+01 1.54138793e+01 1.92497268e+02 -0.8921 -0.0031 -0.0018 -0.0016 1.2777 2.6457 15.8147 20.5413 27.7789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8113 20.5392 27.7788 52.4165 55.9426 64.6977 69.8411 82.7775 109.1297 138.5440 150.2306 156.6521 168.9809 215.3313 217.9498 219.4536 224.0506 232.3079 252.8562 261.9188 288.2049 301.2178 304.0911 344.2395 358.7712 369.3207 406.2024 447.4408 463.5817 495.2322 508.2446 521.1690 561.6102 569.3579 590.5873 608.1909 635.8959 640.3409 659.7137 671.4910 712.2757 716.0912 737.4412 746.3277 783.0543 795.5347 826.7802 847.1460 891.7516 899.9189 918.5924 959.8290 998.5901 1050.2978 1105.2928 1127.3646 1163.9642 1187.2277 1207.5871 1226.9241 1242.2535 1268.2764 1293.5038 1320.8467 1326.3553 1370.7285 1403.1269 1431.4803 1482.3164 1551.9888 1555.3155 1572.0710 1612.3273 1621.5871 1766.0981 1825.5792 3185.3765 3207.8126 3247.9923 3573.7695 3740.1922 13.9416 9.6224 18.9121 13.8371 13.6740 14.8044 24.2758 24.0753 9.3866 10.0806 8.2295 10.4549 10.5313 28.1247 12.0410 8.3169 17.2706 33.2160 11.8001 12.1175 11.3077 9.8908 10.9649 24.5314 18.1034 17.7490 11.8523 8.3635 7.9734 7.5106 4.3552 5.9988 7.3083 3.9047 2.4847 2.3128 1.7737 4.2605 7.2009 6.5590 6.3687 3.5741 7.4719 8.0146 8.7323 1.5019 9.6750 11.1726 6.7786 9.3090 1.3697 10.6744 1.3057 7.0277 9.4320 2.0500 3.4831 1.7964 2.6398 1.7698 4.4228 10.7040 3.2876 4.0714 2.5700 9.5472 7.0788 2.9852 2.4051 6.5861 2.6099 11.5444 4.3819 5.0383 9.5344 10.7846 1.0893 1.0947 1.0929 1.0773 1.0643 0.0021 0.0024 0.0086 0.0224 0.0252 0.0365 0.0698 0.0972 0.0659 0.1140 0.1094 0.1512 0.1772 0.7683 0.3370 0.2360 0.5108 1.0562 0.4445 0.4898 0.5534 0.5287 0.5974 1.7128 1.3729 1.4264 1.1522 0.9865 1.0096 1.0853 0.6628 0.9600 1.3581 0.7458 0.5106 0.5040 0.4226 1.0293 1.8465 1.7425 1.9037 1.0798 2.3941 2.6302 3.1547 0.5600 3.8965 4.7241 3.1760 4.4418 0.6810 5.7940 0.7671 4.5676 6.7891 1.5351 2.7803 1.4918 2.2681 1.5697 4.0213 10.1443 3.2409 4.1850 2.6638 10.5689 8.2112 3.6041 3.1137 9.3466 3.7198 16.8100 6.7114 7.8057 17.5217 21.1766 6.5118 6.6367 6.7930 8.1069 8.7723 0.4613 0.6626 0.0117 0.7655 2.2250 0.0617 0.1269 0.2045 2.0671 2.5144 0.7907 0.9433 1.4973 0.0133 0.3770 0.0642 1.2827 0.0812 0.1686 0.9105 4.4972 0.9197 4.7668 0.8391 1.8895 1.7406 3.3720 3.5014 4.2698 1.1584 0.1837 3.5976 44.8236 10.9656 85.7043 49.1012 38.7795 7.6579 24.1554 99.8054 2.9706 6.2325 6.6302 18.6016 6.5440 41.4864 7.2962 0.4206 38.9759 6.5213 0.8444 10.5591 0.7905 35.6479 8.6468 19.0669 241.1197 6.8402 65.9408 55.7004 269.5084 22.0091 3.9518 166.2488 109.9185 82.7258 3.4430 135.3045 99.4309 18.6361 411.9584 22.6157 47.8655 241.6696 197.5718 314.8045 4.8558 0.8749 11.8815 49.4418 86.0724 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8784,-3.2634,-.8476;3.4904,2.0814,1.1573;3.9718,-2.7925,-1.2457;5.2894,-.1205,-.2296;-2.5635,1.8999,-1.6998;-5.7288,2.2477,-1.4837;-.9515,-1.973,1.4409;.2637,2.4065,.5968;.1897,1.3421,2.5859;-1.4631,-.2393,.0101;.8444,-.8345,.3633;1.4271,.3659,.7733;-.6187,-1.1003,.6699;1.6288,-1.8052,-.265;2.7921,.588,.5917;-2.8585,-.122,.1263;3.0005,-1.5884,-.4592;3.5888,-.3905,-.0166;-3.5101,.8699,-.6386;-3.6214,-.9382,.9701;.5714,1.4083,1.4509;-4.8949,1.0274,-.5486;-4.9979,-.7629,1.0459;-5.6433,.211,.2951;-1.0284,.4048,-.6376;-3.1249,-1.696,1.5545;-5.5762,-1.4001,1.7039;-6.7148,.3485,.3519;-.2833,3.0532,1.0707; Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H5Cl6NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8784,-3.2634,-.8476;3.4904,2.0814,1.1573;3.9718,-2.7925,-1.2457;5.2894,-.1205,-.2296;-2.5635,1.8999,-1.6998;-5.7288,2.2477,-1.4837;-.9515,-1.973,1.4409;.2637,2.4065,.5968;.1897,1.3421,2.5859;-1.4631,-.2393,.0101;.8444,-.8345,.3634;1.4271,.3659,.7733;-.6187,-1.1003,.6699;1.6288,-1.8052,-.265;2.7921,.588,.5917;-2.8585,-.122,.1263;3.0005,-1.5884,-.4592;3.5888,-.3905,-.0166;-3.5101,.8699,-.6386;-3.6214,-.9382,.9701;.5714,1.4083,1.4509;-4.8949,1.0274,-.5486;-4.9979,-.7629,1.0459;-5.6433,.211,.2951;-1.0284,.4048,-.6376;-3.1249,-1.696,1.5545;-5.5762,-1.4001,1.7039;-6.7148,.3485,.3519;-.2833,3.0532,1.0707; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/teclofthalam/gau #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction teclofthalam CONF7 gas 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 35 35 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 630 A 606 A 606 1006 630 111 111 2968.6921309777 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410571400 0.000000 6.277620 0.000000 3.154195 5.455322 0.000000 5.451309 3.163495 3.147781 0.000000 6.263549 6.696685 8.058130 8.240806 0.000000 8.627461 9.591533 10.934452 11.339452 3.191779 0.000000 3.201714 6.020724 5.668158 6.720971 5.240373 7.013593 0.000000 5.883167 3.291159 6.646352 5.685615 3.677486 6.345398 4.622664 0.000000 5.785683 3.671903 6.788286 6.006151 5.124328 7.239528 3.688245 2.257261 0.000000 3.919635 5.589139 6.134599 6.757770 2.951368 5.158818 2.305359 3.213390 3.444883 0.000000 2.714199 4.016767 4.025318 4.540902 4.831889 7.491285 2.383767 3.300906 3.179044 2.409038 0.000000 4.012532 2.710595 4.530696 4.019889 4.939030 7.735830 3.402097 2.355538 2.402085 3.049914 1.395998 0.000000 3.036985 5.219718 5.254101 6.055989 4.289371 6.477712 1.211099 3.616825 3.207775 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4.725957 2.463471 4.508036 5.217990 3.022049 5.462791 6.603466 1.400061 6.805531 7.298015 2.422650 0.000000 5.215566 3.009977 6.039942 5.236481 4.471676 7.000666 3.708453 1.349249 1.199392 2.988214 2.507519 1.509291 2.884329 3.793281 2.518439 3.982515 4.304537 3.807067 4.616775 4.828753 0.000000 7.199433 8.621762 9.679640 10.253766 2.742639 1.748973 5.339573 5.461214 5.981415 3.700569 6.102302 6.492547 4.929291 7.117783 7.783534 2.433892 8.317884 8.617827 1.396596 2.791396 5.832971 0.000000 6.660966 8.952857 9.477595 10.385938 4.533860 3.999643 4.241846 6.158802 5.806304 3.720480 5.882419 6.529111 4.408200 6.835005 7.919274 2.415232 8.180461 8.660167 2.777907 1.389611 5.991247 2.399689 0.000000 7.477324 9.363085 10.190433 10.950342 4.039502 2.705465 5.300553 6.309050 6.367981 4.214095 6.571777 7.088312 5.206423 7.567196 8.449058 2.809764 8.861253 9.256958 2.419977 2.421638 6.433688 1.392316 1.388846 0.000000 4.139551 5.143201 5.966112 6.352760 2.391628 5.119194 3.159088 2.683276 3.571190 1.011530 2.458723 2.832287 2.035369 3.476179 4.017607 2.051868 4.498510 4.726213 2.524906 3.333451 2.815694 3.917288 4.466999 4.712182 0.000000 4.924777 7.628198 7.707545 8.744502 4.882225 5.618173 2.193935 5.406515 4.613073 2.696116 4.232763 5.057984 2.723687 5.091180 6.415213 2.141971 6.448786 7.017604 3.397286 1.078111 4.828093 3.869497 2.153416 3.400756 3.689688 0.000000 7.186401 9.727465 10.089736 11.110251 5.617081 4.846671 4.667478 7.058342 6.445378 4.597225 6.583385 7.282298 5.073058 7.480150 8.672848 3.392372 8.847250 9.379602 3.861132 2.138447 6.763463 3.380937 1.083226 2.141207 5.424237 2.473612 0.000000 8.493620 10.382592 11.252586 12.027431 4.883650 2.819315 6.307983 7.279737 7.324588 5.295567 7.651204 8.152847 6.273950 8.639121 9.512934 3.891460 9.939598 10.336640 3.394508 3.406845 7.444435 2.141012 2.159802 1.081747 5.772085 4.302716 2.486296 0.000000 6.702882 3.897836 7.592326 6.543550 3.768962 6.068564 5.083889 0.970582 2.333998 3.654710 4.109316 3.199273 4.186219 5.389263 3.970462 4.195858 5.887955 5.294740 4.254506 5.204215 1.892256 5.290808 6.065499 6.116322 3.238415 5.555509 6.946032 7.013982 0.000000 C14H5Cl6NO3 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 0 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.569,3.0877,-.2874;-3.0775,-2.957,.4839;-4.4725,2.0977,-1.0211;-5.2389,-.9293,-.6229;2.9202,-1.0182,-1.7776;6.075,-.7645,-1.3656;.3906,1.7649,1.8716;.1664,-2.5171,.1443;-.0732,-1.8697,2.2934;1.3189,.482,.1962;-1.0754,.5252,.4586;-1.4086,-.8239,.5926;.2837,1.0116,.9293;-2.019,1.4241,-.0452;-2.6865,-1.2733,.2605;2.7012,.6245,.4049;-3.304,.9809,-.3893;-3.6447,-.3732,-.2233;3.5805,-.0485,-.4711;3.2368,1.3948,1.444;-.3823,-1.7871,1.1375;4.962,.0582,-.2964;4.6145,1.4857,1.601;5.4834,.826,.7415;1.059,-.0961,-.5921;2.5663,1.9093,2.1134;5.0159,2.0839,2.41;6.5562,.8961,.8613;.8164,-3.122,.5362; 0.2833237 0.0841264 0.0742655 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= 606 RedAO= T EigKep= 1.59D-06 NBF= 606 NBsUse= 599 1.00D-06 EigRej= 8.96D-07 NBFU= 599 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= 607 607 607 607 607 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -3578.53366238330 -3578.53366238325 0.000000000047 -3578.53366238 2 3.568913562329e+03 -1.440524441168e+04 4.289146113129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323815694 LenY= 11323418164 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. PT347.400S 2023-01-25T17:41:36.000 -101.58968 -101.58964 -101.58821 -101.58739 -101.58403 -101.57420 -19.20917 -19.15563 -19.13253 -14.39191 -10.35122 -10.32260 -10.29439 -10.29337 -10.29177 -10.29005 -10.27191 -10.26878 -10.26607 -10.25291 -10.24912 -10.20753 -10.20639 -10.20123 -9.50427 -9.50423 -9.50281 -9.50198 -9.49867 -9.48876 -7.26933 -7.26927 -7.26791 -7.26661 -7.26374 -7.25904 -7.25893 -7.25841 -7.25813 -7.25763 -7.25670 -7.25667 -7.25651 -7.25360 -7.25343 -7.25264 -7.24356 -7.24301 -1.15261 -1.08828 -1.06581 -0.99117 -0.97358 -0.93216 -0.92745 -0.90910 -0.88207 -0.87803 -0.86786 -0.85898 -0.80171 -0.78260 -0.76570 -0.75760 -0.71126 -0.69138 -0.65459 -0.64175 -0.63774 -0.60172 -0.58450 -0.57273 -0.56205 -0.53673 -0.52390 -0.52282 -0.50933 -0.50064 -0.48651 -0.48536 -0.47719 -0.47287 -0.46857 -0.46625 -0.45916 -0.45657 -0.43920 -0.43703 -0.42744 -0.41455 -0.41184 -0.39866 -0.39221 -0.37758 -0.36874 -0.36749 -0.36565 -0.36232 -0.36172 -0.35632 -0.34981 -0.34511 -0.33398 -0.33080 -0.32525 -0.32363 -0.30185 -0.28640 -0.27820 -0.27205 -0.25918 -0.08326 -0.07395 -0.05732 -0.05380 -0.04659 -0.03901 -0.03183 -0.01618 -0.01039 -0.00228 0.00224 0.00486 0.01571 0.01842 0.01965 0.02135 0.02743 0.03790 0.04081 0.04258 0.04711 0.04876 0.05682 0.05901 0.06324 0.06907 0.07258 0.07356 0.07512 0.07908 0.08107 0.08405 0.08956 0.09157 0.09254 0.09550 0.09749 0.10277 0.10557 0.10586 0.11014 0.11646 0.11729 0.12071 0.12526 0.12810 0.13321 0.13452 0.13641 0.14044 0.14139 0.14848 0.15052 0.15350 0.15694 0.16059 0.16336 0.16802 0.17032 0.17371 0.17580 0.17794 0.18053 0.18400 0.18626 0.19146 0.19610 0.19823 0.20008 0.20202 0.20445 0.20946 0.21216 0.21517 0.21729 0.21984 0.22161 0.22581 0.22831 0.23321 0.23753 0.24252 0.24358 0.24910 0.25189 0.25290 0.25473 0.25733 0.26696 0.27078 0.27164 0.27544 0.27689 0.28049 0.28420 0.28577 0.28875 0.29068 0.29196 0.29483 0.29692 0.30432 0.30699 0.31038 0.31360 0.31963 0.32782 0.33226 0.34307 0.34869 0.35237 0.35945 0.36793 0.37032 0.37957 0.38211 0.39116 0.40973 0.41078 0.41637 0.42077 0.42426 0.43085 0.43429 0.44152 0.44606 0.44834 0.45003 0.45192 0.45559 0.46014 0.46269 0.46638 0.46807 0.47711 0.47980 0.48556 0.49149 0.49474 0.49567 0.49952 0.50424 0.51427 0.52241 0.53562 0.54015 0.54077 0.54687 0.55762 0.56339 0.56991 0.57217 0.57434 0.58811 0.59385 0.59900 0.59974 0.60412 0.60699 0.61761 0.62217 0.62800 0.63118 0.63714 0.63810 0.64357 0.65070 0.66253 0.67212 0.67735 0.68780 0.69164 0.70088 0.70726 0.71269 0.71492 0.73006 0.73986 0.75582 0.76917 0.77885 0.78860 0.79455 0.80141 0.81106 0.81362 0.82242 0.82538 0.82698 0.82918 0.83679 0.83707 0.84096 0.84436 0.84696 0.84890 0.85534 0.85763 0.86150 0.86971 0.87027 0.87388 0.87774 0.88591 0.88927 0.89391 0.90002 0.90651 0.91435 0.91756 0.92638 0.92998 0.93259 0.94015 0.94356 0.94793 0.95162 0.95964 0.96317 0.97164 0.97472 0.97924 0.98621 0.99761 1.00707 1.02016 1.03341 1.04114 1.04291 1.04858 1.06350 1.07590 1.08539 1.09274 1.12004 1.12808 1.13126 1.14332 1.15324 1.16767 1.17599 1.18041 1.20850 1.21472 1.21491 1.22087 1.23248 1.23617 1.24746 1.25224 1.25688 1.25925 1.26551 1.27316 1.27587 1.27989 1.28800 1.29146 1.29678 1.30190 1.30541 1.31942 1.33839 1.34953 1.35792 1.36584 1.39290 1.40241 1.42368 1.44680 1.45868 1.48196 1.49622 1.51093 1.51741 1.52714 1.54324 1.54857 1.55015 1.57008 1.57657 1.59502 1.61502 1.63364 1.64267 1.66574 1.66747 1.67103 1.68094 1.70444 1.71111 1.72603 1.74382 1.75794 1.77236 1.78401 1.81100 1.81308 1.81928 1.84182 1.84703 1.85852 1.86307 1.86721 1.88376 1.89722 1.89799 1.90252 1.91012 1.92291 1.94273 1.95278 1.96791 1.97745 1.99523 2.01402 2.02565 2.03957 2.10561 2.12933 2.13888 2.16939 2.17001 2.17640 2.19432 2.21667 2.22276 2.24065 2.24195 2.24862 2.26471 2.27088 2.27788 2.28028 2.29585 2.30446 2.32498 2.33198 2.33816 2.37923 2.38909 2.39817 2.41326 2.41617 2.42253 2.43412 2.44241 2.44576 2.45765 2.47365 2.50363 2.51376 2.53093 2.53435 2.56492 2.57931 2.59099 2.61467 2.62010 2.64555 2.65306 2.67656 2.69419 2.70599 2.73111 2.73870 2.74079 2.75460 2.76397 2.77232 2.78433 2.79837 2.82190 2.83273 2.84732 2.86418 2.88101 2.88519 2.90186 2.90591 2.91908 2.94677 2.96469 2.98485 3.00012 3.04024 3.05415 3.06035 3.07755 3.09779 3.13232 3.14095 3.14646 3.15617 3.15934 3.16369 3.18296 3.22508 3.23602 3.28404 3.29088 3.32166 3.35410 3.36856 3.37079 3.39432 3.45209 3.48293 3.51313 3.53930 3.57486 3.62006 3.65571 3.69804 3.72329 3.78921 3.81486 3.83472 3.88995 3.96379 3.96955 3.99385 4.04046 4.04208 4.09670 4.14031 4.22979 4.79544 4.81160 4.82601 5.01420 5.05086 5.09670 5.15317 5.15933 5.28287 5.40003 5.58418 5.78422 5.83131 9.73326 9.75880 9.78542 9.80161 9.80809 9.81050 23.28573 23.47988 23.77668 23.78731 23.81280 23.85581 23.86736 23.90037 23.93432 23.96277 23.97434 24.04013 24.07421 24.15323 25.75861 25.79599 25.80458 25.85586 25.91339 25.92258 26.10278 26.11451 26.12333 26.16936 26.23932 26.29906 26.46321 26.54187 26.61673 26.72762 26.80549 27.01048 35.60351 49.87301 49.97543 50.02446 215.72293 215.75007 215.78194 215.80047 215.80950 215.81132 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 Cl Cl Cl Cl Cl Cl O O O N C C C C C C C C C C C C C C H H H H H 0.758240 0.658726 0.636840 0.680103 0.417731 0.476992 -0.211775 -0.003379 -0.088135 0.361627 0.216065 -0.310053 -0.539316 -0.624416 -0.346466 -1.182195 -0.573598 0.057131 0.669778 0.168095 -0.945908 -0.170491 -0.325615 -0.723658 0.212460 0.174775 0.142408 0.152512 0.261523 -0.00000 1.2307 -0.9375 -1.3713 2.0674 -169.8923 -174.4008 -187.1354 3.6970 8.3475 0.5294 7.2505 2.7420 -9.9925 3.6970 8.3475 0.5294 8.8375 -44.8409 -34.0475 1.9665 25.7737 41.3098 -0.6959 4.4235 -5.0020 14.9140 -12755.9315 -2898.0196 -1384.4342 145.7998 251.4303 -68.6000 -46.1243 -5.6424 40.0930 -2655.0904 -2380.5959 -753.0969 70.6886 24.9142 10.2231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-01-25T00:00:00.000 0 Wavefunction teclofthalam CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3578.5336624 RMSD=8.847e-10 Dipole=-0.35441,0.5549458,-0.4775052 Quadrupole=7.2601021,0.416884,-7.676986,2.668156,-4.5194243,2.6412172 PG=C01 [X(C14H5Cl6N1O3)] 0 0.87843331 -3.2633909981 -0.847617922 0 3.4904487861 2.0813620245 1.1572507368 0 3.9717638535 -2.792494131 -1.2457467147 0 5.2894212458 -0.1204600023 -0.2296074916 0 -2.5634514631 1.8998641601 -1.6998346493 0 -5.7288455468 2.2477247953 -1.4836648364 0 -0.9514955209 -1.9729944711 1.4408772733 0 0.2637014577 2.4064823927 0.5967812617 0 0.1896687346 1.3420778905 2.5859493699 0 -1.4630518231 -0.2392656557 0.0100828417 0 0.8443941583 -0.8345488682 0.3633495134 0 1.4271466533 0.3659418517 0.7732666955 0 -0.6186921444 -1.1002906933 0.6699091282 0 1.6287971662 -1.8052096584 -0.2649961958 0 2.7921082139 0.5880303264 0.5916872052 0 -2.8584687812 -0.1220242536 0.1263299629 0 3.0004651766 -1.5883889434 -0.459242504 0 3.5888182206 -0.3904808301 -0.0165705747 0 -3.5101326701 0.8698697401 -0.638555689 0 -3.6214164661 -0.938154394 0.9701386701 0 0.5714141413 1.4083174651 1.4508617819 0 -4.8948952138 1.027427238 -0.5486211475 0 -4.9978520565 -0.7629316263 1.0459077184 0 -5.6433202698 0.2109917408 0.2950825189 0 -1.0284273913 0.4048034421 -0.6375825298 0 -3.1249108412 -1.6960226087 1.5544678503 0 -5.5762082409 -1.4000916214 1.7038669823 0 -6.7147863757 0.3484926263 0.3519207983 0 -0.2833032874 3.0531788631 1.0707006221 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H5Cl6NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8784,-3.2634,-.8476;3.4904,2.0814,1.1573;3.9718,-2.7925,-1.2457;5.2894,-.1205,-.2296;-2.5635,1.8999,-1.6998;-5.7288,2.2477,-1.4837;-.9515,-1.973,1.4409;.2637,2.4065,.5968;.1897,1.3421,2.5859;-1.4631,-.2393,.0101;.8444,-.8345,.3634;1.4271,.3659,.7733;-.6187,-1.1003,.6699;1.6288,-1.8052,-.265;2.7921,.588,.5917;-2.8585,-.122,.1263;3.0005,-1.5884,-.4592;3.5888,-.3905,-.0166;-3.5101,.8699,-.6386;-3.6214,-.9382,.9701;.5714,1.4083,1.4509;-4.8949,1.0274,-.5486;-4.9979,-.7629,1.0459;-5.6433,.211,.2951;-1.0284,.4048,-.6376;-3.1249,-1.696,1.5545;-5.5762,-1.4001,1.7039;-6.7148,.3485,.3519;-.2833,3.0532,1.0707; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/teclofthalam/gau #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 teclofthalam CONF7 gas 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 35 35 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 630 A 606 A 606 1006 630 111 111 2968.6921309777 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410571400 0.000000 6.277620 0.000000 3.154195 5.455322 0.000000 5.451309 3.163495 3.147781 0.000000 6.263549 6.696685 8.058130 8.240806 0.000000 8.627461 9.591533 10.934452 11.339452 3.191779 0.000000 3.201714 6.020724 5.668158 6.720971 5.240373 7.013593 0.000000 5.883167 3.291159 6.646352 5.685615 3.677486 6.345398 4.622664 0.000000 5.785683 3.671903 6.788286 6.006151 5.124328 7.239528 3.688245 2.257261 0.000000 3.919635 5.589139 6.134599 6.757770 2.951368 5.158818 2.305359 3.213390 3.444883 0.000000 2.714199 4.016767 4.025318 4.540902 4.831889 7.491285 2.383767 3.300906 3.179044 2.409038 0.000000 4.012532 2.710595 4.530696 4.019889 4.939030 7.735830 3.402097 2.355538 2.402085 3.049914 1.395998 0.000000 3.036985 5.219718 5.254101 6.055989 4.289371 6.477712 1.211099 3.616825 3.207775 1.374656 1.518295 2.519122 0.000000 1.740341 4.538058 2.725086 4.029864 5.775923 8.488011 3.097752 4.510487 4.483793 3.476691 1.397243 2.415068 2.534199 0.000000 4.535107 1.742866 4.024388 2.722693 5.971097 8.925711 4.614601 3.114424 3.364277 4.373679 2.422697 1.394781 3.806587 2.795496 0.000000 4.978072 6.799005 7.460971 8.155661 2.740428 4.055472 2.964907 4.045073 4.181443 1.405150 3.778236 4.361552 2.503814 4.808514 5.713996 0.000000 2.731206 4.039828 1.735477 2.728895 6.683124 9.589894 4.401860 4.956214 5.075570 4.686511 2.427669 2.795321 3.822502 1.402218 2.425833 6.067967 0.000000 4.036142 2.738164 2.725287 1.735035 6.777129 9.794455 5.024237 4.388121 4.618342 5.054203 2.805958 2.422569 4.321832 2.429991 1.400789 6.454456 1.406094 0.000000 6.032169 7.328081 8.352267 8.864544 1.755963 2.745065 4.353452 4.257823 4.930410 2.416910 4.782338 5.159837 3.735511 5.805532 6.427377 1.411938 6.961542 7.236743 0.000000 5.381414 7.728591 8.124353 9.028347 4.037623 4.540070 2.901890 5.140052 4.725957 2.463471 4.508036 5.217990 3.022049 5.462791 6.603466 1.400061 6.805531 7.298015 2.422650 0.000000 5.215566 3.009977 6.039942 5.236481 4.471676 7.000666 3.708453 1.349249 1.199392 2.988214 2.507519 1.509291 2.884329 3.793281 2.518439 3.982515 4.304537 3.807067 4.616775 4.828753 0.000000 7.199433 8.621762 9.679640 10.253766 2.742639 1.748973 5.339573 5.461214 5.981415 3.700569 6.102302 6.492547 4.929291 7.117783 7.783534 2.433892 8.317884 8.617827 1.396596 2.791396 5.832971 0.000000 6.660966 8.952857 9.477595 10.385938 4.533860 3.999643 4.241846 6.158802 5.806304 3.720480 5.882419 6.529111 4.408200 6.835005 7.919274 2.415232 8.180461 8.660167 2.777907 1.389611 5.991247 2.399689 0.000000 7.477324 9.363085 10.190433 10.950342 4.039502 2.705465 5.300553 6.309050 6.367981 4.214095 6.571777 7.088312 5.206423 7.567196 8.449058 2.809764 8.861253 9.256958 2.419977 2.421638 6.433688 1.392316 1.388846 0.000000 4.139551 5.143201 5.966112 6.352760 2.391628 5.119194 3.159088 2.683276 3.571190 1.011530 2.458723 2.832287 2.035369 3.476179 4.017607 2.051868 4.498510 4.726213 2.524906 3.333451 2.815694 3.917288 4.466999 4.712182 0.000000 4.924777 7.628198 7.707545 8.744502 4.882225 5.618173 2.193935 5.406515 4.613073 2.696116 4.232763 5.057984 2.723687 5.091180 6.415213 2.141971 6.448786 7.017604 3.397286 1.078111 4.828093 3.869497 2.153416 3.400756 3.689688 0.000000 7.186401 9.727465 10.089736 11.110251 5.617081 4.846671 4.667478 7.058342 6.445378 4.597225 6.583385 7.282298 5.073058 7.480150 8.672848 3.392372 8.847250 9.379602 3.861132 2.138447 6.763463 3.380937 1.083226 2.141207 5.424237 2.473612 0.000000 8.493620 10.382592 11.252586 12.027431 4.883650 2.819315 6.307983 7.279737 7.324588 5.295567 7.651204 8.152847 6.273950 8.639121 9.512934 3.891460 9.939598 10.336640 3.394508 3.406845 7.444435 2.141012 2.159802 1.081747 5.772085 4.302716 2.486296 0.000000 6.702882 3.897836 7.592326 6.543550 3.768962 6.068564 5.083889 0.970582 2.333998 3.654710 4.109316 3.199273 4.186219 5.389263 3.970462 4.195858 5.887955 5.294740 4.254506 5.204215 1.892256 5.290808 6.065499 6.116322 3.238415 5.555509 6.946032 7.013982 0.000000 C14H5Cl6NO3 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 0 442.87269999999984 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One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 606 RedAO= T EigKep= 1.59D-06 NBF= 606 NBsUse= 599 1.00D-06 EigRej= 8.96D-07 NBFU= 599 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= 607 607 607 607 607 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -3578.53366238330 -3578.53366238333 -0.000000000030 -3578.53366238 2 3.568913562329e+03 -1.440524441168e+04 4.289146113129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323815694 LenY= 11323418164 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2512 291.65 0.1574 0.000 111 112 0.69688 -3578.37743392 2 Singlet-A 4.4747 277.08 0.0037 0.000 108 112 -0.10824 108 113 0.24809 109 112 0.44792 111 113 0.45258 3 Singlet-A 4.5058 275.16 0.0127 0.000 108 113 -0.20574 109 112 -0.38503 111 113 0.53217 4 Singlet-A 4.5631 271.71 0.0009 0.000 110 112 0.61650 110 115 0.15422 111 116 0.28286 5 Singlet-A 4.6978 263.92 0.0282 0.000 107 112 0.44069 107 115 0.11832 108 112 -0.42093 108 113 0.12427 109 113 0.14509 6 Singlet-A 4.9403 250.96 0.0101 0.000 110 112 0.25344 110 113 0.49302 110 115 -0.24393 111 115 0.11321 111 116 -0.29804 7 Singlet-A 4.9679 249.57 0.0114 0.000 110 112 -0.20717 110 113 0.50089 110 115 0.26151 111 114 0.11988 111 115 -0.10106 111 116 0.30091 8 Singlet-A 5.0062 247.66 0.0051 0.000 109 113 -0.13163 109 114 0.48197 109 115 0.11849 111 114 0.44809 9 Singlet-A 5.0263 246.67 0.0448 0.000 107 112 0.34820 108 112 0.25108 109 113 -0.33534 109 114 0.11054 111 114 -0.30153 111 115 0.17631 10 Singlet-A 5.0737 244.37 0.0358 0.000 107 112 -0.17727 108 112 -0.15656 108 113 -0.10355 109 113 0.21323 109 114 0.43440 109 115 0.11840 111 114 -0.37369 111 115 0.10494 PT14270S 2023-01-25T18:11:26.000 -101.58968 -101.58964 -101.58821 -101.58739 -101.58403 -101.57420 -19.20917 -19.15563 -19.13253 -14.39191 -10.35122 -10.32260 -10.29439 -10.29337 -10.29177 -10.29005 -10.27191 -10.26878 -10.26607 -10.25291 -10.24912 -10.20753 -10.20639 -10.20123 -9.50427 -9.50423 -9.50281 -9.50198 -9.49867 -9.48876 -7.26933 -7.26927 -7.26791 -7.26661 -7.26374 -7.25904 -7.25893 -7.25841 -7.25813 -7.25763 -7.25670 -7.25667 -7.25651 -7.25360 -7.25343 -7.25264 -7.24356 -7.24301 -1.15261 -1.08828 -1.06581 -0.99117 -0.97358 -0.93216 -0.92745 -0.90910 -0.88207 -0.87803 -0.86786 -0.85898 -0.80171 -0.78260 -0.76570 -0.75760 -0.71126 -0.69138 -0.65459 -0.64175 -0.63774 -0.60172 -0.58450 -0.57273 -0.56205 -0.53673 -0.52390 -0.52282 -0.50933 -0.50064 -0.48651 -0.48536 -0.47719 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25.85586 25.91339 25.92258 26.10278 26.11451 26.12333 26.16936 26.23932 26.29906 26.46321 26.54187 26.61673 26.72762 26.80549 27.01048 35.60351 49.87301 49.97543 50.02446 215.72293 215.75007 215.78194 215.80047 215.80950 215.81132 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 Cl Cl Cl Cl Cl Cl O O O N C C C C C C C C C C C C C C H H H H H 0.758240 0.658726 0.636840 0.680103 0.417731 0.476992 -0.211775 -0.003379 -0.088135 0.361627 0.216065 -0.310053 -0.539316 -0.624416 -0.346466 -1.182195 -0.573598 0.057131 0.669778 0.168095 -0.945908 -0.170491 -0.325615 -0.723658 0.212460 0.174775 0.142408 0.152512 0.261523 -0.00000 1.2307 -0.9375 -1.3713 2.0674 -169.8923 -174.4008 -187.1354 3.6970 8.3475 0.5294 7.2505 2.7420 -9.9925 3.6970 8.3475 0.5294 8.8375 -44.8409 -34.0475 1.9665 25.7737 41.3098 -0.6959 4.4235 -5.0020 14.9140 -12755.9315 -2898.0196 -1384.4342 145.7998 251.4303 -68.6000 -46.1243 -5.6424 40.0930 -2655.0904 -2380.5959 -753.0969 70.6886 24.9142 10.2231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-01-25T00:00:00.000 0 Electronic spectrum teclofthalam CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3578.5336624 RMSD=8.762e-10 PG=C01 [X(C14H5Cl6N1O3)] 0 0.87843331 -3.2633909981 -0.847617922 0 3.4904487861 2.0813620245 1.1572507368 0 3.9717638535 -2.792494131 -1.2457467147 0 5.2894212458 -0.1204600023 -0.2296074916 0 -2.5634514631 1.8998641601 -1.6998346493 0 -5.7288455468 2.2477247953 -1.4836648364 0 -0.9514955209 -1.9729944711 1.4408772733 0 0.2637014577 2.4064823927 0.5967812617 0 0.1896687346 1.3420778905 2.5859493699 0 -1.4630518231 -0.2392656557 0.0100828417 0 0.8443941583 -0.8345488682 0.3633495134 0 1.4271466533 0.3659418517 0.7732666955 0 -0.6186921444 -1.1002906933 0.6699091282 0 1.6287971662 -1.8052096584 -0.2649961958 0 2.7921082139 0.5880303264 0.5916872052 0 -2.8584687812 -0.1220242536 0.1263299629 0 3.0004651766 -1.5883889434 -0.459242504 0 3.5888182206 -0.3904808301 -0.0165705747 0 -3.5101326701 0.8698697401 -0.638555689 0 -3.6214164661 -0.938154394 0.9701386701 0 0.5714141413 1.4083174651 1.4508617819 0 -4.8948952138 1.027427238 -0.5486211475 0 -4.9978520565 -0.7629316263 1.0459077184 0 -5.6433202698 0.2109917408 0.2950825189 0 -1.0284273913 0.4048034421 -0.6375825298 0 -3.1249108412 -1.6960226087 1.5544678503 0 -5.5762082409 -1.4000916214 1.7038669823 0 -6.7147863757 0.3484926263 0.3519207983 0 -0.2833032874 3.0531788631 1.0707006221 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H5Cl6NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8784,-3.2634,-.8476;3.4904,2.0814,1.1573;3.9718,-2.7925,-1.2457;5.2894,-.1205,-.2296;-2.5635,1.8999,-1.6998;-5.7288,2.2477,-1.4837;-.9515,-1.973,1.4409;.2637,2.4065,.5968;.1897,1.3421,2.5859;-1.4631,-.2393,.0101;.8444,-.8345,.3634;1.4271,.3659,.7733;-.6187,-1.1003,.6699;1.6288,-1.8052,-.265;2.7921,.588,.5917;-2.8585,-.122,.1263;3.0005,-1.5884,-.4592;3.5888,-.3905,-.0166;-3.5101,.8699,-.6386;-3.6214,-.9382,.9701;.5714,1.4083,1.4509;-4.8949,1.0274,-.5486;-4.9979,-.7629,1.0459;-5.6433,.211,.2951;-1.0284,.4048,-.6376;-3.1249,-1.696,1.5545;-5.5762,-1.4001,1.7039;-6.7148,.3485,.3519;-.2833,3.0532,1.0707; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/teclofthalam/gau #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point teclofthalam CONF7 gas 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 35 35 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1173 A 1029 A 1029 1549 1173 111 111 2968.6921309777 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410571400 0.000000 6.277620 0.000000 3.154195 5.455322 0.000000 5.451309 3.163495 3.147781 0.000000 6.263549 6.696685 8.058130 8.240806 0.000000 8.627461 9.591533 10.934452 11.339452 3.191779 0.000000 3.201714 6.020724 5.668158 6.720971 5.240373 7.013593 0.000000 5.883167 3.291159 6.646352 5.685615 3.677486 6.345398 4.622664 0.000000 5.785683 3.671903 6.788286 6.006151 5.124328 7.239528 3.688245 2.257261 0.000000 3.919635 5.589139 6.134599 6.757770 2.951368 5.158818 2.305359 3.213390 3.444883 0.000000 2.714199 4.016767 4.025318 4.540902 4.831889 7.491285 2.383767 3.300906 3.179044 2.409038 0.000000 4.012532 2.710595 4.530696 4.019889 4.939030 7.735830 3.402097 2.355538 2.402085 3.049914 1.395998 0.000000 3.036985 5.219718 5.254101 6.055989 4.289371 6.477712 1.211099 3.616825 3.207775 1.374656 1.518295 2.519122 0.000000 1.740341 4.538058 2.725086 4.029864 5.775923 8.488011 3.097752 4.510487 4.483793 3.476691 1.397243 2.415068 2.534199 0.000000 4.535107 1.742866 4.024388 2.722693 5.971097 8.925711 4.614601 3.114424 3.364277 4.373679 2.422697 1.394781 3.806587 2.795496 0.000000 4.978072 6.799005 7.460971 8.155661 2.740428 4.055472 2.964907 4.045073 4.181443 1.405150 3.778236 4.361552 2.503814 4.808514 5.713996 0.000000 2.731206 4.039828 1.735477 2.728895 6.683124 9.589894 4.401860 4.956214 5.075570 4.686511 2.427669 2.795321 3.822502 1.402218 2.425833 6.067967 0.000000 4.036142 2.738164 2.725287 1.735035 6.777129 9.794455 5.024237 4.388121 4.618342 5.054203 2.805958 2.422569 4.321832 2.429991 1.400789 6.454456 1.406094 0.000000 6.032169 7.328081 8.352267 8.864544 1.755963 2.745065 4.353452 4.257823 4.930410 2.416910 4.782338 5.159837 3.735511 5.805532 6.427377 1.411938 6.961542 7.236743 0.000000 5.381414 7.728591 8.124353 9.028347 4.037623 4.540070 2.901890 5.140052 4.725957 2.463471 4.508036 5.217990 3.022049 5.462791 6.603466 1.400061 6.805531 7.298015 2.422650 0.000000 5.215566 3.009977 6.039942 5.236481 4.471676 7.000666 3.708453 1.349249 1.199392 2.988214 2.507519 1.509291 2.884329 3.793281 2.518439 3.982515 4.304537 3.807067 4.616775 4.828753 0.000000 7.199433 8.621762 9.679640 10.253766 2.742639 1.748973 5.339573 5.461214 5.981415 3.700569 6.102302 6.492547 4.929291 7.117783 7.783534 2.433892 8.317884 8.617827 1.396596 2.791396 5.832971 0.000000 6.660966 8.952857 9.477595 10.385938 4.533860 3.999643 4.241846 6.158802 5.806304 3.720480 5.882419 6.529111 4.408200 6.835005 7.919274 2.415232 8.180461 8.660167 2.777907 1.389611 5.991247 2.399689 0.000000 7.477324 9.363085 10.190433 10.950342 4.039502 2.705465 5.300553 6.309050 6.367981 4.214095 6.571777 7.088312 5.206423 7.567196 8.449058 2.809764 8.861253 9.256958 2.419977 2.421638 6.433688 1.392316 1.388846 0.000000 4.139551 5.143201 5.966112 6.352760 2.391628 5.119194 3.159088 2.683276 3.571190 1.011530 2.458723 2.832287 2.035369 3.476179 4.017607 2.051868 4.498510 4.726213 2.524906 3.333451 2.815694 3.917288 4.466999 4.712182 0.000000 4.924777 7.628198 7.707545 8.744502 4.882225 5.618173 2.193935 5.406515 4.613073 2.696116 4.232763 5.057984 2.723687 5.091180 6.415213 2.141971 6.448786 7.017604 3.397286 1.078111 4.828093 3.869497 2.153416 3.400756 3.689688 0.000000 7.186401 9.727465 10.089736 11.110251 5.617081 4.846671 4.667478 7.058342 6.445378 4.597225 6.583385 7.282298 5.073058 7.480150 8.672848 3.392372 8.847250 9.379602 3.861132 2.138447 6.763463 3.380937 1.083226 2.141207 5.424237 2.473612 0.000000 8.493620 10.382592 11.252586 12.027431 4.883650 2.819315 6.307983 7.279737 7.324588 5.295567 7.651204 8.152847 6.273950 8.639121 9.512934 3.891460 9.939598 10.336640 3.394508 3.406845 7.444435 2.141012 2.159802 1.081747 5.772085 4.302716 2.486296 0.000000 6.702882 3.897836 7.592326 6.543550 3.768962 6.068564 5.083889 0.970582 2.333998 3.654710 4.109316 3.199273 4.186219 5.389263 3.970462 4.195858 5.887955 5.294740 4.254506 5.204215 1.892256 5.290808 6.065499 6.116322 3.238415 5.555509 6.946032 7.013982 0.000000 C14H5Cl6NO3 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 0 442.87269999999984 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;10;7;8;9;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.569,3.0877,-.2874;-3.0775,-2.957,.4839;-4.4725,2.0977,-1.0211;-5.2389,-.9293,-.6229;2.9202,-1.0182,-1.7776;6.075,-.7645,-1.3656;.3906,1.7649,1.8716;.1664,-2.5171,.1443;-.0732,-1.8697,2.2934;1.3189,.482,.1962;-1.0754,.5252,.4586;-1.4086,-.8239,.5926;.2837,1.0116,.9293;-2.019,1.4241,-.0452;-2.6865,-1.2733,.2605;2.7012,.6245,.4049;-3.304,.9809,-.3893;-3.6447,-.3732,-.2233;3.5805,-.0485,-.4711;3.2368,1.3948,1.444;-.3823,-1.7871,1.1375;4.962,.0582,-.2964;4.6145,1.4857,1.601;5.4834,.826,.7415;1.059,-.0961,-.5921;2.5663,1.9093,2.1134;5.0159,2.0839,2.41;6.5562,.8961,.8613;.8164,-3.122,.5362; 0.2833237 0.0841264 0.0742655 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= 1029 RedAO= T EigKep= 1.08D-06 NBF= 1029 NBsUse= 1019 1.00D-06 EigRej= 9.92D-07 NBFU= 1019 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= 1144 1144 1144 1144 1144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -3578.53562815854 -3578.62431234011 -0.088684181563 -3578.62314696795 0.001165372155 -3578.62529585423 -0.002148886279 -3578.62535676381 -0.000060909578 -3578.62536636832 -0.000009604508 -3578.62536982297 -0.000003454657 -3578.62536994472 -0.000000121748 -3578.62536997867 -0.000000033950 -3578.62536998244 -0.000000003772 -3578.62536998255 -0.000000000106 -3578.62536998305 -0.000000000507 -3578.62536998322 -0.000000000164 -3578.62536998 13 3.568534528483e+03 -1.440563868264e+04 4.289827710336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321849534 LenY= 11320472432 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. PT15183.400S 2023-01-25T18:43:07.000 -101.58695 -101.58693 -101.58550 -101.58478 -101.58137 -101.57213 -19.20750 -19.15245 -19.13021 -14.38920 -10.34692 -10.31850 -10.29088 -10.28988 -10.28848 -10.28677 -10.26926 -10.26627 -10.26328 -10.24994 -10.24620 -10.20531 -10.20440 -10.19911 -9.50167 -9.50156 -9.50014 -9.49947 -9.49613 -9.48680 -7.26589 -7.26586 -7.26443 -7.26338 -7.26040 -7.25681 -7.25679 -7.25621 -7.25590 -7.25539 -7.25462 -7.25447 -7.25433 -7.25131 -7.25087 -7.25052 -7.24202 -7.24146 -1.14748 -1.08335 -1.06087 -0.98735 -0.96880 -0.92828 -0.92288 -0.90475 -0.87839 -0.87397 -0.86432 -0.85596 -0.79828 -0.77947 -0.76265 -0.75520 -0.70774 -0.68795 -0.65126 -0.63902 -0.63419 -0.59882 -0.58126 -0.56894 -0.55885 -0.53380 -0.52176 -0.52014 -0.50644 -0.49762 -0.48375 -0.48239 -0.47517 -0.47036 -0.46660 -0.46369 -0.45665 -0.45413 -0.43643 -0.43496 -0.42517 -0.41278 -0.41024 -0.39622 -0.39096 -0.37662 -0.36746 -0.36618 -0.36419 -0.36087 -0.36018 -0.35467 -0.34862 -0.34358 -0.33298 -0.32964 -0.32343 -0.32172 -0.29989 -0.28470 -0.27661 -0.27110 -0.25821 -0.08276 -0.07417 -0.05757 -0.05381 -0.04763 -0.03669 -0.03272 -0.01686 -0.01138 -0.00242 0.00065 0.00440 0.01440 0.01632 0.01791 0.01917 0.02532 0.03568 0.03785 0.04135 0.04527 0.04748 0.05445 0.05696 0.06112 0.06619 0.06981 0.07096 0.07252 0.07637 0.07846 0.08144 0.08698 0.08864 0.08977 0.09331 0.09409 0.09871 0.10154 0.10380 0.10782 0.11371 0.11436 0.11691 0.12180 0.12498 0.13060 0.13185 0.13334 0.13481 0.13756 0.14360 0.14553 0.14851 0.15096 0.15453 0.15973 0.15983 0.16253 0.16574 0.16694 0.17096 0.17266 0.17642 0.17780 0.18320 0.18386 0.18891 0.18927 0.19340 0.19515 0.19574 0.19965 0.20141 0.20657 0.20816 0.21205 0.21286 0.21611 0.22047 0.22506 0.22687 0.22883 0.23095 0.23489 0.23830 0.24217 0.24528 0.24886 0.25381 0.25597 0.25828 0.25991 0.26120 0.26494 0.26836 0.27006 0.27244 0.27414 0.27519 0.27824 0.28267 0.28438 0.28617 0.28981 0.29267 0.29803 0.29814 0.30383 0.30871 0.30989 0.31844 0.32000 0.32333 0.32366 0.32918 0.33469 0.33819 0.34290 0.34617 0.34970 0.35200 0.35416 0.35576 0.36173 0.36439 0.36724 0.36895 0.37523 0.37702 0.37897 0.38190 0.38411 0.38768 0.39007 0.39447 0.39532 0.39766 0.40264 0.40355 0.40978 0.41350 0.41581 0.41991 0.42051 0.42362 0.42749 0.43343 0.43606 0.43677 0.43931 0.44395 0.44660 0.44755 0.45216 0.45387 0.46035 0.46755 0.47145 0.47684 0.48405 0.48769 0.48888 0.49100 0.49704 0.50341 0.50961 0.51520 0.51640 0.51781 0.51903 0.52510 0.52643 0.53081 0.53720 0.53920 0.54610 0.54951 0.55269 0.55785 0.56168 0.56413 0.56971 0.57066 0.57483 0.58154 0.58369 0.58947 0.59097 0.59294 0.59807 0.60173 0.60468 0.60656 0.60943 0.61190 0.61671 0.61821 0.62029 0.62781 0.62994 0.63507 0.63827 0.64080 0.64334 0.64771 0.65264 0.65835 0.66851 0.66985 0.67552 0.68372 0.68689 0.68886 0.69557 0.69769 0.70218 0.70546 0.71917 0.72036 0.72967 0.73833 0.74432 0.75103 0.75406 0.75818 0.76918 0.76974 0.77652 0.78093 0.78774 0.78912 0.79859 0.81399 0.81673 0.82207 0.83475 0.83895 0.84742 0.85270 0.85952 0.86646 0.87003 0.87337 0.88175 0.89099 0.90110 0.90408 0.90892 0.91278 0.92350 0.93321 0.94510 0.95171 0.95505 0.96363 0.96626 0.97947 0.98334 0.98818 0.99188 0.99609 0.99988 1.01118 1.01619 1.02019 1.02997 1.04056 1.04483 1.05181 1.06369 1.06440 1.07203 1.07534 1.07690 1.07732 1.08236 1.08715 1.08980 1.09856 1.09936 1.10224 1.10491 1.10690 1.11152 1.12188 1.12422 1.12836 1.13392 1.13612 1.14233 1.14422 1.14506 1.15019 1.15292 1.15635 1.15968 1.16214 1.16962 1.17615 1.17879 1.18201 1.18310 1.18669 1.18698 1.19424 1.20314 1.20559 1.20765 1.21248 1.21810 1.21916 1.22513 1.23125 1.23202 1.23854 1.24542 1.25097 1.25417 1.25852 1.26114 1.26557 1.27200 1.28734 1.29082 1.29219 1.29376 1.29800 1.30209 1.30485 1.30829 1.31408 1.31608 1.32048 1.32445 1.32515 1.32931 1.33298 1.33409 1.33787 1.34641 1.35114 1.35564 1.36197 1.37048 1.37250 1.37799 1.38152 1.38933 1.39709 1.40288 1.40490 1.40724 1.41346 1.42849 1.42908 1.43540 1.44188 1.45623 1.45900 1.47106 1.47334 1.48475 1.48918 1.49913 1.50725 1.51001 1.51355 1.52190 1.52949 1.53732 1.55213 1.55750 1.56393 1.56762 1.57036 1.57742 1.58025 1.59422 1.59766 1.60292 1.61543 1.61735 1.62310 1.63521 1.64145 1.65540 1.65913 1.67132 1.68853 1.69134 1.70028 1.71589 1.73024 1.74226 1.74296 1.75645 1.77177 1.78501 1.78899 1.79743 1.81120 1.82178 1.82725 1.83889 1.84050 1.85679 1.86095 1.86753 1.88246 1.88702 1.90211 1.91368 1.91966 1.93202 1.94198 1.95097 1.96869 1.97635 1.98351 1.99262 1.99736 2.00830 2.00990 2.02160 2.02891 2.03266 2.03791 2.05119 2.05132 2.05525 2.06325 2.06809 2.07061 2.08140 2.08215 2.08909 2.09416 2.09736 2.10469 2.11162 2.11519 2.11769 2.11992 2.12793 2.13599 2.13738 2.15060 2.15699 2.16162 2.16943 2.17001 2.17319 2.18101 2.19314 2.19350 2.20739 2.21144 2.21414 2.21880 2.22371 2.22994 2.24062 2.24767 2.25475 2.26188 2.26786 2.27578 2.28639 2.29617 2.30404 2.31212 2.31780 2.32701 2.33456 2.34432 2.35452 2.37016 2.37246 2.37847 2.38643 2.39345 2.40051 2.41997 2.43602 2.43896 2.45674 2.45890 2.47151 2.47864 2.50562 2.52486 2.52882 2.54072 2.55358 2.55989 2.56966 2.57952 2.59097 2.60273 2.61075 2.61615 2.62607 2.63126 2.64278 2.65530 2.66352 2.67186 2.67903 2.69359 2.69635 2.72146 2.72387 2.75125 2.76433 2.76741 2.77477 2.78040 2.79350 2.79863 2.80163 2.80472 2.80911 2.82280 2.83078 2.84404 2.84862 2.85227 2.86071 2.87011 2.87566 2.87918 2.88611 2.89216 2.89966 2.90503 2.91286 2.91927 2.92691 2.93555 2.93901 2.94915 2.96752 2.97464 2.98581 3.00527 3.01988 3.02315 3.03144 3.03700 3.05086 3.05801 3.06672 3.08340 3.10737 3.12211 3.13115 3.13444 3.14615 3.15564 3.16276 3.17855 3.18431 3.18637 3.19512 3.19719 3.20609 3.21678 3.21938 3.22842 3.23937 3.25492 3.25787 3.26253 3.28099 3.28715 3.29279 3.29891 3.32274 3.33216 3.33888 3.34609 3.34973 3.36334 3.36639 3.37962 3.39300 3.39384 3.40532 3.41594 3.41924 3.43180 3.44771 3.45667 3.48732 3.48992 3.49953 3.51425 3.52580 3.53955 3.54173 3.55792 3.57667 3.57871 3.59048 3.60380 3.61135 3.61615 3.62077 3.62867 3.63251 3.64090 3.64786 3.66482 3.68272 3.69776 3.71640 3.73338 3.73412 3.73696 3.75791 3.76575 3.76928 3.79798 3.81174 3.82360 3.83120 3.83929 3.85091 3.86889 3.90155 3.90413 3.91524 3.95444 3.97378 3.99864 4.01393 4.02719 4.04921 4.06248 4.07053 4.07898 4.09963 4.10667 4.13124 4.15311 4.16901 4.17746 4.19237 4.19447 4.21329 4.22681 4.24455 4.25606 4.26812 4.26922 4.27936 4.28986 4.30093 4.30287 4.31237 4.31959 4.34237 4.34987 4.35766 4.39483 4.42474 4.43517 4.44037 4.45211 4.46305 4.48061 4.53247 4.53864 4.59497 4.60619 4.61684 4.62064 4.65350 4.67747 4.69635 4.72196 4.74817 4.76750 4.79165 4.80479 4.83742 4.85514 4.93486 4.93872 4.96531 4.97800 5.00321 5.02474 5.03609 5.06606 5.08270 5.08726 5.10874 5.12117 5.13274 5.13696 5.14148 5.14968 5.16419 5.16658 5.17233 5.18734 5.19379 5.20133 5.21162 5.22080 5.22680 5.22956 5.23949 5.24698 5.26398 5.27105 5.27201 5.28517 5.29835 5.30377 5.31230 5.32256 5.33451 5.34420 5.35443 5.41136 5.44079 5.45421 5.47240 5.48010 5.49224 5.49662 5.51015 5.52391 5.57655 5.59662 5.63355 5.64307 5.66207 5.70357 5.70559 5.72682 5.74484 5.77084 5.81602 5.81821 5.84938 5.87106 5.88723 5.92508 5.97294 5.99448 6.01135 6.05224 6.06260 6.11237 6.23762 6.33821 6.35036 6.36489 6.38107 6.41283 6.55666 6.80194 6.85618 6.92084 6.96177 7.05607 7.06875 7.07823 7.08489 7.08635 7.10748 7.12978 7.13393 7.17844 7.17909 7.21886 7.24239 7.25141 7.26715 7.27545 7.27899 7.28714 7.30913 7.33825 7.35134 7.35892 7.36890 7.38275 7.38515 7.38752 7.40144 7.41191 7.41548 7.43190 7.46053 7.49399 7.51284 7.57256 7.58086 7.59177 7.59673 7.61292 7.62235 7.63505 7.64764 7.73442 7.81772 7.82345 7.82785 7.82933 7.83721 7.87140 7.87946 7.88563 7.89996 7.91320 7.93422 7.94633 7.96194 8.06885 8.13459 8.18357 8.19983 8.22224 8.23718 8.24734 8.28541 8.34276 8.36432 8.37441 8.40632 8.42548 8.55203 8.79544 9.31212 9.34028 9.94711 9.98488 10.02614 10.10891 10.15056 10.35381 10.38665 10.60362 10.82013 11.23514 11.36125 14.34247 14.38150 14.40517 14.40957 14.44311 14.47888 14.48915 14.68374 14.68702 14.73726 14.85783 14.86929 15.03750 15.09525 15.21846 23.77263 23.92249 24.78770 24.83936 24.86044 24.94003 25.06858 25.14103 25.24342 25.25436 25.31506 25.34586 25.64538 25.74681 25.86465 25.94293 26.02230 26.12846 26.25957 26.60030 26.90537 26.94502 26.94925 27.15500 27.18339 27.23148 28.00170 28.09530 28.36301 28.65261 28.68399 28.88043 36.11328 50.17944 50.48600 50.49431 215.95468 215.99610 216.02841 216.11818 216.17613 216.41970 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 Cl Cl Cl Cl Cl Cl O O O N C C C C C C C C C C C C C C H H H H H -0.237880 -0.257704 -0.199710 -0.166722 -0.456692 -0.181098 -0.725653 -0.419953 -0.723659 -0.517512 0.175529 -0.126397 0.384370 0.033409 0.207857 -0.041149 0.521589 0.574510 0.646706 -0.005446 0.696107 0.585282 0.074633 -0.839475 0.287940 0.176199 0.140615 0.149861 0.244445 -0.00000 1.1892 -0.9132 -1.4178 2.0636 -169.3029 -173.7502 -186.1012 3.5302 7.8731 0.6638 7.0818 2.6346 -9.7164 3.5302 7.8731 0.6638 5.8975 -44.0363 -33.9319 1.6882 24.7311 40.2326 -1.3338 4.1999 -5.5396 14.0155 -12733.4758 -2892.6338 -1376.5377 139.0319 238.3121 -70.5148 -42.8497 -8.0818 38.1316 -2645.8134 -2370.9291 -750.3833 67.4321 22.6036 9.2962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-01-25T00:00:00.000 0 Single Point teclofthalam CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3578.62537 RMSD=6.722e-09 Dipole=-0.3388605,0.5456563,-0.4965508 Quadrupole=7.0365277,0.4570245,-7.4935522,2.5258065,-4.2511868,2.4243032 PG=C01 [X(C14H5Cl6N1O3)] 0 0.87843331 -3.2633909981 -0.847617922 0 3.4904487861 2.0813620245 1.1572507368 0 3.9717638535 -2.792494131 -1.2457467147 0 5.2894212458 -0.1204600023 -0.2296074916 0 -2.5634514631 1.8998641601 -1.6998346493 0 -5.7288455468 2.2477247953 -1.4836648364 0 -0.9514955209 -1.9729944711 1.4408772733 0 0.2637014577 2.4064823927 0.5967812617 0 0.1896687346 1.3420778905 2.5859493699 0 -1.4630518231 -0.2392656557 0.0100828417 0 0.8443941583 -0.8345488682 0.3633495134 0 1.4271466533 0.3659418517 0.7732666955 0 -0.6186921444 -1.1002906933 0.6699091282 0 1.6287971662 -1.8052096584 -0.2649961958 0 2.7921082139 0.5880303264 0.5916872052 0 -2.8584687812 -0.1220242536 0.1263299629 0 3.0004651766 -1.5883889434 -0.459242504 0 3.5888182206 -0.3904808301 -0.0165705747 0 -3.5101326701 0.8698697401 -0.638555689 0 -3.6214164661 -0.938154394 0.9701386701 0 0.5714141413 1.4083174651 1.4508617819 0 -4.8948952138 1.027427238 -0.5486211475 0 -4.9978520565 -0.7629316263 1.0459077184 0 -5.6433202698 0.2109917408 0.2950825189 0 -1.0284273913 0.4048034421 -0.6375825298 0 -3.1249108412 -1.6960226087 1.5544678503 0 -5.5762082409 -1.4000916214 1.7038669823 0 -6.7147863757 0.3484926263 0.3519207983 0 -0.2833032874 3.0531788631 1.0707006221