Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization teclofthalam CONF2 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:-.2544,-1.792,-1.4628;3.8211,1.8131,1.5082;1.8562,-3.0572,.4135;3.8821,-1.2544,1.9114;-3.6364,-.7982,-1.9708;-4.9875,-1.9399,.6132;.273,1.7874,-2.7364;2.7493,3.3788,-.9081;.6888,3.4976,-.0481;-1.4825,1.1476,-1.4738;.7999,.5876,-.785;1.7559,1.3877,-.1691;-.1572,1.2332,-1.7548;.848,-.7888,-.6222;2.7037,.8216,.6699;-2.0724,.6362,-.3122;1.8073,-1.3658,.2071;2.7275,-.5574,.8679;-3.1116,-.2918,-.4173;-1.6613,1.0596,.9456;1.6628,2.8701,-.3593;-3.7073,-.8013,.7302;-2.2404,.5225,2.0818;-3.2619,-.4048,1.9814;-2.0913,1.4473,-2.2224;-.9076,1.8302,1.0249;-1.9094,.8493,3.0576;-3.7269,-.8158,2.8662;2.6321,4.3329,-1.0173; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725481/Gau-2855.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725481/" 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 CONF2 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 1.7113 1.713 1.7047 1.7052 1.7161 1.7173 1.2066 1.3192 0.9674 1.1997 1.3575 1.3996 1.0104 1.3905 1.5077 1.3869 1.3866 1.4974 1.3932 1.3934 1.3972 1.3893 1.3917 1.3897 1.3838 1.0808 1.386 1.3833 1.081 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 109.1171 127.3241 114.5921 117.9964 118.3556 119.6855 121.4996 120.2026 118.0752 121.5664 123.054 119.5821 117.3619 120.1197 119.554 120.3169 120.3776 119.4815 120.1131 119.5841 121.0175 119.3825 120.179 119.9969 119.8241 120.2037 120.0518 119.7442 119.4414 120.5489 120.0091 120.0815 119.3455 120.5496 125.0877 112.5441 122.3648 120.4188 119.3874 120.1901 120.6423 119.7194 119.6192 119.6375 119.475 120.8829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.0058 179.3413 -173.8149 6.7096 9.6806 -169.795 -130.9361 50.5261 45.4641 -133.0737 -176.2863 8.1792 -3.9437 -179.4782 59.9264 -120.5791 -112.2706 67.2239 -175.6802 3.1981 -3.585 175.2933 -176.1301 1.9402 -0.7548 177.3155 -121.3073 58.0602 63.2225 -117.4101 -1.5578 178.4337 179.5576 -0.4509 -1.2963 178.9083 -179.3839 0.8207 0.5341 -179.7468 179.096 -1.1849 -178.7759 2.9752 2.6834 -175.5655 -1.3665 178.4292 178.6421 -1.5622 -0.415 178.8716 179.8691 -0.8444 -2.1752 179.4207 176.0523 -2.3518 -179.3288 -0.104 1.3773 -179.3979 0.1298 -179.0838 178.5355 -0.6782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3122.9384780550 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= 1.04D-06 NBF= 606 NBsUse= 600 1.00D-06 EigRej= 6.91D-07 NBFU= 600 Berny optimization. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.00772 0.01591 0.01752 0.01842 0.01998 0.02049 0.02138 0.02183 0.02191 0.02196 0.02217 0.02226 0.02236 0.02260 0.02266 0.02278 0.02296 0.02306 0.02322 0.02745 0.02803 0.03300 0.05313 0.06485 0.08075 0.15714 0.15943 0.15984 0.16022 0.16177 0.21619 0.22525 0.23305 0.23951 0.24533 0.24742 0.24939 0.24957 0.24974 0.24993 0.24998 0.24999 0.25071 0.25245 0.25567 0.25865 0.26138 0.26470 0.28306 0.31075 0.32623 0.33929 0.34221 0.34484 0.34811 0.35292 0.35376 0.35878 0.35912 0.38642 0.40826 0.43119 0.43381 0.44396 0.44709 0.45874 0.46321 0.46890 0.47097 0.47648 0.48122 0.48348 0.49013 0.49764 0.52488 0.54147 0.59347 0.61120 1.01373 1.04694 -3.23824646e-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 3.29128 3.29454 3.27920 3.28009 3.29978 3.30300 2.29748 2.52614 1.83346 2.27955 2.58509 2.66969 1.91353 2.63992 2.86936 2.63522 2.63456 2.84473 2.65143 2.65178 2.65808 2.63778 2.65290 2.64312 2.62603 2.04455 2.63297 2.62644 2.04682 2.04472 1.88499 2.22796 1.98468 2.06405 2.06606 2.08909 2.12366 2.10118 2.05531 2.12388 2.13805 2.09007 2.05506 2.08516 2.09711 2.10086 2.08837 2.09795 2.09606 2.09297 2.10150 2.08868 2.09689 2.09631 2.08997 2.09768 2.09759 2.08792 2.08158 2.11545 2.08615 2.09663 2.07190 2.11426 2.17454 1.96858 2.13994 2.11498 2.06795 2.10020 2.10286 2.09096 2.08907 2.09080 2.07832 2.11395 -0.00103 3.12454 -3.07007 0.07555 0.19717 -2.94040 -2.25898 0.89166 0.75198 -2.38057 -3.09870 0.12219 -0.05587 -3.11817 1.13184 -2.01367 -1.90894 1.22874 -3.08600 0.04386 -0.04652 3.08334 -3.07027 0.02857 -0.01115 3.08769 -2.05103 1.07491 1.17096 -1.98630 -0.02166 3.12506 3.13174 -0.00472 -0.03298 3.10943 -3.13158 0.01083 -0.02200 3.12039 3.11061 -0.03019 -3.10059 0.07091 0.05003 -3.06166 -0.01670 3.12408 3.11977 -0.02265 0.00602 3.13576 -3.13638 -0.00665 -0.03307 3.13426 3.07787 -0.03798 -3.12929 -0.00358 0.02385 -3.13364 -0.00403 -3.12941 3.11185 -0.01352 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 0.00004 0.00004 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00007 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00007 -0.00055 -0.00063 -0.00021 -0.00029 0.00035 0.00043 -0.00001 0.00007 0.00003 -0.00002 -0.00001 -0.00006 0.00026 0.00033 0.00030 0.00037 -0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00007 0.00004 -0.00011 -0.00007 -0.00016 -0.00012 -0.00001 0.00002 -0.00005 -0.00002 -0.00000 -0.00001 0.00003 0.00002 0.00002 0.00006 -0.00006 -0.00002 -0.00005 -0.00006 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00004 0.00002 0.00003 0.00004 0.00001 0.00003 0.00003 0.00003 -0.00000 -0.00001 -0.00007 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00000 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00005 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00005 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00006 -0.00005 0.00012 0.00001 0.00007 -0.00000 -0.00000 -0.00007 -0.00001 -0.00001 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00009 0.00001 0.00002 0.00008 0.00009 -0.00001 -0.00004 -0.00008 -0.00011 -0.00000 -0.00006 0.00006 0.00001 -0.00006 -0.00002 -0.00008 -0.00003 0.00012 -0.00002 0.00022 0.00008 0.00002 0.00008 -0.00009 -0.00003 0.00001 -0.00004 0.00006 0.00002 -0.00014 -0.00016 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00007 -0.00006 -0.00000 -0.00004 0.00002 0.00004 -0.00002 0.00007 0.00001 0.00005 0.00003 0.00007 0.00008 0.00003 0.00003 0.00003 0.00006 0.00001 -0.00001 -0.00009 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00005 -0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00006 -0.00008 -0.00001 0.00003 0.00002 -0.00006 -0.00003 -0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00005 0.00005 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00003 -0.00005 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00003 -0.00004 0.00004 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00008 0.00008 -0.00053 -0.00060 -0.00024 -0.00032 0.00041 0.00039 0.00011 0.00008 0.00010 -0.00002 -0.00001 -0.00013 0.00024 0.00032 0.00035 0.00043 0.00003 0.00001 -0.00007 -0.00010 0.00002 0.00001 0.00015 0.00013 -0.00012 -0.00011 -0.00024 -0.00024 -0.00001 -0.00004 0.00002 -0.00001 -0.00007 -0.00003 -0.00005 -0.00001 0.00013 0.00003 0.00016 0.00006 -0.00003 0.00002 -0.00006 -0.00001 0.00003 -0.00001 0.00005 0.00001 -0.00011 -0.00012 -0.00001 -0.00002 0.00001 -0.00000 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00004 0.00003 3.29132 3.29457 3.27927 3.28017 3.29981 3.30303 2.29751 2.52620 1.83347 2.27954 2.58500 2.66971 1.91355 2.63993 2.86935 2.63520 2.63457 2.84468 2.65143 2.65178 2.65805 2.63778 2.65285 2.64313 2.62602 2.04455 2.63296 2.62645 2.04682 2.04472 1.88496 2.22802 1.98460 2.06404 2.06608 2.08911 2.12360 2.10114 2.05529 2.12394 2.13806 2.09005 2.05507 2.08511 2.09716 2.10085 2.08838 2.09795 2.09607 2.09295 2.10149 2.08871 2.09690 2.09631 2.08997 2.09772 2.09754 2.08793 2.08160 2.11545 2.08613 2.09662 2.07187 2.11429 2.17451 1.96862 2.13994 2.11499 2.06793 2.10020 2.10285 2.09099 2.08906 2.09081 2.07832 2.11394 -0.00095 3.12462 -3.07060 0.07495 0.19693 -2.94071 -2.25857 0.89204 0.75209 -2.38048 -3.09860 0.12216 -0.05588 -3.11830 1.13208 -2.01335 -1.90859 1.22916 -3.08597 0.04387 -0.04660 3.08324 -3.07025 0.02857 -0.01100 3.08782 -2.05114 1.07479 1.17072 -1.98654 -0.02167 3.12503 3.13176 -0.00473 -0.03305 3.10940 -3.13163 0.01082 -0.02187 3.12042 3.11077 -0.03012 -3.10062 0.07093 0.04997 -3.06167 -0.01667 3.12406 3.11982 -0.02263 0.00592 3.13564 -3.13639 -0.00667 -0.03306 3.13425 3.07783 -0.03804 -3.12933 -0.00361 0.02382 -3.13364 -0.00401 -3.12939 3.11189 -0.01349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.000910 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.617923e-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 1.7417 1.7434 1.7353 1.7357 1.7462 1.7479 1.2158 1.3368 0.9702 1.2063 1.368 1.4127 1.0126 1.397 1.5184 1.3945 1.3942 1.5054 1.4031 1.4033 1.4066 1.3959 1.4039 1.3987 1.3896 1.0819 1.3933 1.3899 1.0831 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 108.0018 127.6526 113.7138 118.2613 118.3763 119.696 121.6766 120.3886 117.7605 121.6893 122.5012 119.7523 117.746 119.4707 120.1554 120.3704 119.655 120.2039 120.0956 119.9181 120.4071 119.6727 120.1428 120.1098 119.7467 120.1884 120.1829 119.6287 119.2658 121.2063 119.5278 120.1279 118.7112 121.1382 124.5922 112.7914 122.6098 121.1794 118.4847 120.3326 120.4853 119.8033 119.6951 119.7943 119.079 121.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589 179.0228 -175.9022 4.3287 11.2968 -168.4723 -129.4302 51.0883 43.085 -136.3964 -177.5426 7.0007 -3.2012 -178.6579 64.8496 -115.3747 -109.3742 70.4016 -176.8148 2.5132 -2.6656 176.6623 -175.9136 1.6367 -0.6388 176.9115 -117.5151 61.5875 67.0908 -113.8066 -1.2409 179.053 179.4357 -0.2704 -1.8897 178.1571 -179.4265 0.6204 -1.2605 178.7852 178.2247 -1.7296 -177.651 4.0628 2.8663 -175.4199 -0.9568 178.9963 178.7494 -1.2975 0.3452 179.6658 -179.7014 -0.3808 -1.895 179.5797 176.3489 -2.1764 -179.295 -0.2054 1.3662 -179.5441 -0.2311 -179.3017 178.2958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463522068 0 0 0 0 0 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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6.211028 5.619440 4.849056 6.303092 6.552732 4.727275 4.579194 4.718900 4.850760 5.158612 4.914485 5.105409 3.394078 5.181818 5.261778 3.873451 2.144869 5.249422 3.388119 1.083131 2.143911 5.357712 2.487739 0.000000 5.739952 8.013962 6.550544 7.653126 4.884663 2.815442 7.392741 8.540683 6.732660 5.290058 5.999849 6.602348 6.211116 5.796164 6.932177 3.877587 6.181187 6.731956 3.395313 3.399199 7.211776 2.139506 2.157994 1.082019 5.844860 4.302821 2.485720 0.000000 6.799687 3.826527 7.639724 6.523743 8.114223 9.970290 3.892427 0.970225 2.322530 5.140344 4.170000 3.204009 4.203627 5.450080 3.944577 5.946418 5.925684 5.295518 7.332658 5.649569 1.878818 8.269870 6.824732 8.050276 5.585443 4.682341 6.929088 8.974162 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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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 615 615 615 615 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= 1.11D-06 NBF= 606 NBsUse= 600 1.00D-06 EigRej= 7.68D-07 NBFU= 600 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= 614 614 614 614 614 MxSgAt= 29 MxSgA2= 29. 1 -2.33363722e-01 8.58946526e-02 9.61361193e-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 -0.009199245 -0.009385496 -0.008655934 0.009665154 0.010440128 0.007754169 0.000298769 -0.016660517 0.002060343 0.011332432 -0.006864126 0.010236507 -0.004783308 -0.003097246 -0.014861276 -0.011436417 -0.010309541 0.001709033 0.004869161 0.007470029 -0.014530613 0.013542180 0.004704730 -0.007390153 -0.010818159 0.007739778 0.003946401 -0.003418775 0.003970292 -0.003495495 0.000281997 0.001149319 -0.002006726 -0.000890134 0.001611332 0.000088581 0.000152347 -0.003410696 0.008217682 0.002521714 0.003457970 0.001868670 -0.002680660 -0.001248183 -0.003020455 -0.001954956 0.001664854 0.003856561 -0.000395237 0.003862622 -0.000635139 -0.002605885 0.001761289 -0.002229126 0.000961867 0.001472621 0.002772426 0.003971253 0.003738288 0.001886389 -0.003205190 -0.008753173 0.001930232 0.003712210 0.003062208 0.002106359 0.001861636 0.001542532 0.004597935 -0.001242420 -0.001357807 0.005281451 -0.000226255 0.000367172 -0.002278480 0.001173605 0.000811774 -0.001230265 0.000459541 0.000567237 0.001401006 -0.000789472 -0.000661851 0.000569053 -0.001157752 0.002354461 0.000050864 0.016660517 0.005641045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3578.53626986172 -3578.53627210769 -0.000002245972 -3578.53627210161 0.000000006085 -3578.53627212967 -0.000000028068 -3578.53627213301 -0.000000003332 -3578.53627213331 -0.000000000307 -3578.53627213286 0.000000000454 -3578.53627213314 -0.000000000277 -3578.53627213340 -0.000000000262 -3578.53627213 9 3.568925986539e+03 -1.465148551181e+04 4.412469395633e+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) PT32683.600S 2023-01-25T16:04:28.000 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 0.479769 0.628820 0.712853 0.655165 0.405018 0.481637 -0.220286 -0.060201 -0.192097 -0.217053 0.321225 -0.467279 -0.431830 -0.457988 -0.177389 -0.089310 -0.704727 -0.321883 0.292751 -0.007967 -0.311849 -0.149511 -0.448571 -0.783453 0.322059 0.186123 0.137815 0.150913 0.267244 -0.00000 -101.58862 -101.58802 -101.58788 -101.58511 -101.58018 -101.57319 -19.20453 -19.15229 -19.12662 -14.37901 -10.34915 -10.31776 -10.29306 -10.29256 -10.29119 -10.28881 -10.27105 -10.26881 -10.26052 -10.24984 -10.24809 -10.21161 -10.20924 -10.20650 -9.50323 -9.50266 -9.50255 -9.50005 -9.49483 -9.48776 -7.26832 -7.26774 -7.26757 -7.26502 -7.25961 -7.25804 -7.25748 -7.25726 -7.25714 -7.25662 -7.25655 -7.25477 -7.25408 -7.25260 -7.24966 -7.24907 -7.24256 -7.24199 -1.15053 -1.08195 -1.06207 -0.98239 -0.97209 -0.92946 -0.92645 -0.90792 -0.87898 -0.87738 -0.86474 -0.86012 -0.79636 -0.77676 -0.77014 -0.75832 -0.70969 -0.68198 -0.66030 -0.63881 -0.63782 -0.60703 -0.57631 -0.56985 -0.55633 -0.53666 -0.52805 -0.52225 -0.51110 -0.49989 -0.48677 -0.48281 -0.47726 -0.47124 -0.46764 -0.46235 -0.45210 -0.44929 -0.43907 -0.43329 -0.42397 -0.41301 -0.41139 -0.40369 -0.38950 -0.37198 -0.36682 -0.36555 -0.36246 -0.36058 -0.35819 -0.35056 -0.34823 -0.34371 -0.32975 -0.32567 -0.32320 -0.31918 -0.30346 -0.28235 -0.27928 -0.27032 -0.26402 -0.08367 -0.07360 -0.05708 -0.05401 -0.04681 -0.03078 -0.02742 -0.01589 -0.01147 -0.00583 -0.00057 0.00890 0.01278 0.01773 0.01859 0.02233 0.02789 0.03852 0.04048 0.04491 0.04792 0.05030 0.05662 0.06147 0.06544 0.06856 0.07228 0.07671 0.08144 0.08172 0.08425 0.08835 0.08987 0.09405 0.09663 0.09720 0.10391 0.10615 0.11226 0.11475 0.11666 0.11798 0.12347 0.12480 0.12580 0.12904 0.13436 0.13720 0.13878 0.14710 0.14997 0.15258 0.15472 0.15862 0.16117 0.16240 0.16624 0.16884 0.17292 0.17531 0.17977 0.18309 0.18449 0.18752 0.19023 0.19288 0.19563 0.19702 0.20450 0.20649 0.20983 0.21292 0.21470 0.21626 0.22240 0.22624 0.22693 0.23070 0.23325 0.23692 0.23943 0.24078 0.24708 0.24918 0.25289 0.25682 0.25965 0.26110 0.26400 0.26612 0.27050 0.27286 0.27678 0.27984 0.28086 0.28625 0.28669 0.29053 0.29178 0.29634 0.29987 0.30560 0.30770 0.31227 0.31764 0.32054 0.32475 0.33068 0.33620 0.34036 0.34590 0.35840 0.36367 0.36612 0.37536 0.37947 0.39355 0.39607 0.40330 0.40813 0.41942 0.42281 0.42753 0.43045 0.43476 0.44390 0.44603 0.44939 0.45270 0.45776 0.45979 0.46695 0.47351 0.47787 0.48060 0.48563 0.48926 0.49663 0.49773 0.50248 0.50479 0.51062 0.51763 0.52258 0.52744 0.53036 0.54784 0.55115 0.55377 0.55967 0.57664 0.57891 0.58112 0.59118 0.59577 0.59832 0.60459 0.60882 0.61338 0.62342 0.62394 0.63320 0.63629 0.64169 0.65294 0.66092 0.66861 0.67417 0.68008 0.68180 0.69053 0.69443 0.70274 0.71194 0.72211 0.72796 0.73271 0.74497 0.75616 0.76268 0.77085 0.77553 0.79761 0.79938 0.80366 0.80972 0.82136 0.82377 0.82910 0.83479 0.83830 0.83998 0.84401 0.84636 0.85168 0.85242 0.85987 0.86262 0.86408 0.86974 0.87269 0.87823 0.88482 0.88614 0.89248 0.89591 0.90197 0.91171 0.91431 0.91637 0.92355 0.93227 0.93943 0.94163 0.94414 0.95344 0.95697 0.95709 0.95992 0.97607 0.98364 0.98778 0.99169 1.00030 1.01031 1.02808 1.03289 1.03987 1.04356 1.05697 1.06979 1.07351 1.07666 1.08356 1.09674 1.11699 1.12414 1.14348 1.15363 1.16076 1.16739 1.17317 1.18330 1.19845 1.20610 1.20879 1.22324 1.22926 1.24075 1.24206 1.25099 1.25878 1.26697 1.27255 1.27473 1.28410 1.29151 1.29744 1.30249 1.31457 1.32097 1.33437 1.33979 1.34654 1.35649 1.37084 1.38936 1.39823 1.42111 1.43369 1.44879 1.46742 1.48675 1.49247 1.49886 1.53128 1.54512 1.55399 1.56084 1.58115 1.59285 1.60181 1.60875 1.62947 1.63540 1.64834 1.66169 1.66568 1.68029 1.70348 1.70576 1.72418 1.73111 1.74013 1.75795 1.76959 1.78014 1.80778 1.81808 1.82791 1.83205 1.85328 1.86231 1.86654 1.87401 1.89305 1.90209 1.90765 1.91580 1.92887 1.94554 1.95108 1.96937 1.97142 1.97367 1.98962 1.99905 2.01718 2.02519 2.10969 2.13164 2.15151 2.15885 2.17576 2.18378 2.20527 2.22852 2.24247 2.25036 2.25972 2.26481 2.26684 2.28382 2.29301 2.29858 2.30196 2.31107 2.31505 2.34400 2.35797 2.36509 2.38772 2.40711 2.41396 2.42319 2.43166 2.44313 2.44592 2.45599 2.47675 2.51029 2.51981 2.52172 2.53848 2.56801 2.57534 2.60071 2.60811 2.62874 2.63909 2.65345 2.67026 2.67700 2.71621 2.72281 2.73547 2.74752 2.75471 2.76855 2.78112 2.78673 2.79266 2.81224 2.83697 2.84076 2.85192 2.87006 2.88656 2.89296 2.90878 2.92724 2.95013 2.95405 2.98983 3.00155 3.00529 3.03653 3.05467 3.08585 3.09338 3.11271 3.13361 3.14360 3.15599 3.16754 3.17663 3.19214 3.19267 3.23132 3.24221 3.28935 3.31679 3.33011 3.36240 3.36682 3.38354 3.40698 3.43932 3.47356 3.50512 3.54438 3.58011 3.59617 3.63860 3.69813 3.72342 3.79000 3.80171 3.85679 3.90361 3.94308 3.97245 4.03346 4.05109 4.06777 4.11680 4.12592 4.21885 4.77176 4.80817 4.81682 4.99706 5.03553 5.07136 5.15410 5.19038 5.22310 5.39892 5.58540 5.79418 5.84761 9.74219 9.76745 9.79312 9.80275 9.80602 9.84988 23.34261 23.47975 23.79450 23.79819 23.82402 23.85699 23.88257 23.89344 23.93837 23.97352 23.98421 24.04156 24.07139 24.15007 25.78366 25.81728 25.84742 25.90654 25.93052 26.06423 26.10800 26.12832 26.13531 26.19807 26.23274 26.37409 26.52999 26.59210 26.67302 26.79667 26.83556 27.05795 35.62347 49.86113 49.98338 50.01965 215.73459 215.76040 215.79145 215.80202 215.80581 215.85816 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 0.505910 0.659127 0.720633 0.670687 0.394182 0.490785 -0.210352 -0.057813 -0.171348 -0.196972 0.288905 -0.323196 -0.448945 -0.481618 -0.257096 -0.177680 -0.651249 -0.339354 0.331838 -0.045395 -0.442432 -0.095704 -0.427282 -0.799824 0.316431 0.191142 0.139972 0.154111 0.262534 -0.00000 -2.74667665e-01 3.30074558e-02 9.99954713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6981 0.0839 2.5416 2.6371 -177.6284 -175.5178 -178.2404 3.4393 -1.6316 -1.4015 -0.4995 1.6111 -1.1115 3.4393 -1.6316 -1.4015 -56.3045 -20.6994 23.8155 -35.3079 -32.9468 -2.7535 16.0926 27.0304 -2.6476 12.1940 -8886.9229 -3137.2540 -1842.1283 130.0816 -150.4763 189.3145 2.5153 -45.3406 -14.6331 -1831.4633 -1741.9295 -943.6286 19.7479 -43.3341 9.4836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3578.5362721 9.942E-9 1.253E-5 -1.5832414,2.7460651,-1.1628238,2.0154538,0.2469442,0.6327404 C01 [X(C14H5Cl6N1O3)] 0.0585937 0.3323603 0.9810936 -0.000011698 -0.000003720 -0.000009245 0.000003441 0.000005786 0.000003166 0.000001880 -0.000017034 0.000002941 0.000012689 -0.000012239 0.000008961 -0.000000263 -0.000004365 -0.000004596 -0.000007434 -0.000005675 0.000004397 0.000011497 0.000007684 -0.000021786 0.000018466 0.000012820 -0.000013288 0.000008463 -0.000003114 -0.000005735 0.000045201 -0.000003963 0.000010213 -0.000004985 0.000002994 0.000001764 0.000003008 0.000025345 0.000009949 -0.000055012 -0.000021015 0.000021390 0.000006927 0.000007484 0.000001506 -0.000004135 -0.000008690 -0.000008221 -0.000006821 -0.000001795 -0.000001467 0.000015592 0.000026475 0.000011388 -0.000024135 -0.000001188 -0.000021546 0.000003380 0.000006968 0.000000503 0.000002542 -0.000004020 0.000004161 -0.000024163 -0.000026161 0.000006467 0.000009532 0.000007757 0.000001209 0.000003542 0.000005303 -0.000001929 -0.000004804 -0.000005124 0.000000671 -0.000001243 0.000006294 -0.000003569 -0.000003045 0.000001400 -0.000000598 0.000001125 -0.000001658 0.000001667 0.000001120 0.000001659 0.000001294 -0.000000668 0.000001789 0.000000333 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:-.2122,-1.8379,-1.5607;3.7621,1.8524,1.6016;1.9039,-3.124,.3855;3.8958,-1.2763,1.9737;-3.7245,-.7168,-1.9944;-5.0366,-1.9108,.6788;.2822,1.7365,-2.8054;2.6891,3.4086,-.921;.6422,3.4753,.0166;-1.4749,1.1714,-1.4901;.8249,.5592,-.8217;1.7484,1.372,-.1598;-.1419,1.2099,-1.795;.8884,-.8254,-.668;2.6888,.8123,.7039;-2.0778,.6636,-.3177;1.8397,-1.4013,.1875;2.7357,-.5781,.8877;-3.1427,-.25,-.4156;-1.6304,1.0712,.9402;1.6209,2.8621,-.3318;-3.7167,-.7672,.7503;-2.1946,.5314,2.0897;-3.2335,-.3875,2.0007;-2.0759,1.4529,-2.255;-.8616,1.8303,.9976;-1.8387,.8464,3.063;-3.6878,-.8057,2.8893;2.5275,4.3611,-1.0107; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization teclofthalam CONF2 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:-.2122,-1.8379,-1.5607;3.7621,1.8524,1.6016;1.9039,-3.124,.3855;3.8958,-1.2763,1.9737;-3.7245,-.7168,-1.9944;-5.0366,-1.9108,.6788;.2822,1.7365,-2.8054;2.6891,3.4086,-.921;.6422,3.4753,.0166;-1.4749,1.1714,-1.4901;.8249,.5592,-.8217;1.7484,1.372,-.1598;-.1419,1.2099,-1.795;.8884,-.8254,-.668;2.6888,.8123,.7039;-2.0778,.6636,-.3177;1.8397,-1.4013,.1875;2.7357,-.5781,.8877;-3.1427,-.25,-.4156;-1.6304,1.0712,.9402;1.6209,2.8621,-.3318;-3.7167,-.7672,.7503;-2.1946,.5314,2.0897;-3.2335,-.3875,2.0007;-2.0759,1.4529,-2.255;-.8616,1.8303,.9976;-1.8387,.8464,3.063;-3.6878,-.8057,2.8893;2.5275,4.3611,-1.0107; Optimization teclofthalam CONF2 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/CONF2/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 1.7417 1.7434 1.7353 1.7357 1.7462 1.7479 1.2158 1.3368 0.9702 1.2063 1.368 1.4127 1.0126 1.397 1.5184 1.3945 1.3942 1.5054 1.4031 1.4033 1.4066 1.3959 1.4039 1.3987 1.3896 1.0819 1.3933 1.3899 1.0831 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 108.0018 127.6526 113.7138 118.2613 118.3763 119.696 121.6766 120.3886 117.7605 121.6893 122.5012 119.7523 117.746 119.4707 120.1554 120.3704 119.655 120.2039 120.0956 119.9181 120.4071 119.6727 120.1428 120.1098 119.7467 120.1884 120.1829 119.6287 119.2658 121.2063 119.5278 120.1279 118.7112 121.1382 124.5922 112.7914 122.6098 121.1794 118.4847 120.3326 120.4853 119.8033 119.6951 119.7943 119.079 121.1203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0589 179.0228 -175.9022 4.3287 11.2968 -168.4723 -129.4302 51.0883 43.085 -136.3964 -177.5426 7.0007 -3.2012 -178.6579 64.8496 -115.3747 -109.3742 70.4016 -176.8148 2.5132 -2.6656 176.6623 -175.9136 1.6367 -0.6388 176.9115 -117.5151 61.5875 67.0908 -113.8066 -1.2409 179.053 179.4357 -0.2704 -1.8897 178.1571 -179.4265 0.6204 -1.2605 178.7852 178.2247 -1.7296 -177.651 4.0628 2.8663 -175.4199 -0.9568 178.9963 178.7494 -1.2975 0.3452 179.6658 -179.7014 -0.3808 -1.895 179.5797 176.3489 -2.1764 -179.295 -0.2054 1.3662 -179.5441 -0.2311 -179.3017 178.2958 -0.7749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00507 0.00559 0.00671 0.01248 0.01386 0.01554 0.01628 0.01720 0.01766 0.01858 0.01900 0.02113 0.02159 0.02202 0.02329 0.02596 0.02640 0.02688 0.02853 0.02880 0.02995 0.03381 0.03613 0.05432 0.06695 0.07896 0.11285 0.12135 0.12383 0.12480 0.14944 0.15131 0.15248 0.15547 0.16809 0.17474 0.17527 0.17829 0.18647 0.19229 0.19759 0.20680 0.20803 0.21390 0.21677 0.22951 0.23252 0.23390 0.24018 0.24391 0.24921 0.27230 0.27396 0.28446 0.28537 0.30542 0.31082 0.33782 0.34868 0.35804 0.35886 0.36207 0.36511 0.38380 0.42224 0.43348 0.44440 0.45649 0.45987 0.46275 0.46732 0.47530 0.48731 0.49593 0.49956 0.50718 0.51040 0.51099 0.56380 0.82380 0.86646 Angle between quadratic step and forces= 72.54 degrees. 1 2 0.00024633 0.00000012 0.00000002 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 3.29128 3.29454 3.27920 3.28009 3.29978 3.30300 2.29748 2.52614 1.83346 2.27955 2.58509 2.66969 1.91353 2.63992 2.86936 2.63522 2.63456 2.84473 2.65143 2.65178 2.65808 2.63778 2.65290 2.64312 2.62603 2.04455 2.63297 2.62644 2.04682 2.04472 1.88499 2.22796 1.98468 2.06405 2.06606 2.08909 2.12366 2.10118 2.05531 2.12388 2.13805 2.09007 2.05506 2.08516 2.09711 2.10086 2.08837 2.09795 2.09606 2.09297 2.10150 2.08868 2.09689 2.09631 2.08997 2.09768 2.09759 2.08792 2.08158 2.11545 2.08615 2.09663 2.07190 2.11426 2.17454 1.96858 2.13994 2.11498 2.06795 2.10020 2.10286 2.09096 2.08907 2.09080 2.07832 2.11395 -0.00103 3.12454 -3.07007 0.07555 0.19717 -2.94040 -2.25898 0.89166 0.75198 -2.38057 -3.09870 0.12219 -0.05587 -3.11817 1.13184 -2.01367 -1.90894 1.22874 -3.08600 0.04386 -0.04652 3.08334 -3.07027 0.02857 -0.01115 3.08769 -2.05103 1.07491 1.17096 -1.98630 -0.02166 3.12506 3.13174 -0.00472 -0.03298 3.10943 -3.13158 0.01083 -0.02200 3.12039 3.11061 -0.03019 -3.10059 0.07091 0.05003 -3.06166 -0.01670 3.12408 3.11977 -0.02265 0.00602 3.13576 -3.13638 -0.00665 -0.03307 3.13426 3.07787 -0.03798 -3.12929 -0.00358 0.02385 -3.13364 -0.00403 -3.12941 3.11185 -0.01352 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00007 0.00009 0.00002 0.00004 0.00005 0.00008 0.00000 -0.00001 -0.00013 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00007 0.00001 0.00001 -0.00001 -0.00000 -0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00004 0.00007 -0.00006 -0.00003 0.00005 0.00002 -0.00008 -0.00004 -0.00005 0.00010 0.00003 -0.00006 0.00004 -0.00004 0.00004 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00003 0.00003 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00009 0.00006 -0.00048 -0.00055 -0.00029 -0.00036 0.00037 0.00035 0.00017 0.00015 0.00017 0.00001 0.00001 -0.00015 0.00022 0.00029 0.00038 0.00045 -0.00003 -0.00002 -0.00018 -0.00017 0.00007 0.00002 0.00022 0.00017 -0.00029 -0.00032 -0.00044 -0.00047 0.00002 0.00001 0.00001 -0.00000 -0.00011 -0.00009 -0.00006 -0.00004 0.00013 0.00006 0.00014 0.00007 -0.00004 0.00002 -0.00005 0.00001 0.00004 0.00002 0.00005 0.00003 -0.00011 -0.00011 -0.00004 -0.00004 0.00000 -0.00002 -0.00006 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00005 0.00006 0.00003 0.00007 0.00009 0.00002 0.00004 0.00005 0.00008 0.00000 -0.00001 -0.00013 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00007 0.00001 0.00001 -0.00001 -0.00000 -0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00004 0.00007 -0.00006 -0.00003 0.00005 0.00002 -0.00008 -0.00004 -0.00005 0.00010 0.00003 -0.00006 0.00004 -0.00004 0.00004 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00003 0.00003 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00009 0.00006 -0.00048 -0.00055 -0.00029 -0.00036 0.00037 0.00035 0.00017 0.00015 0.00017 0.00001 0.00001 -0.00015 0.00022 0.00029 0.00038 0.00045 -0.00003 -0.00002 -0.00018 -0.00017 0.00007 0.00002 0.00022 0.00017 -0.00029 -0.00032 -0.00044 -0.00047 0.00002 0.00001 0.00001 -0.00000 -0.00011 -0.00009 -0.00006 -0.00004 0.00013 0.00006 0.00014 0.00007 -0.00004 0.00002 -0.00005 0.00001 0.00004 0.00002 0.00005 0.00003 -0.00011 -0.00011 -0.00004 -0.00004 0.00000 -0.00002 -0.00006 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00005 3.29134 3.29457 3.27927 3.28018 3.29980 3.30304 2.29752 2.52622 1.83346 2.27954 2.58496 2.66970 1.91355 2.63995 2.86936 2.63520 2.63457 2.84466 2.65144 2.65179 2.65806 2.63778 2.65284 2.64313 2.62602 2.04455 2.63296 2.62645 2.04682 2.04472 1.88495 2.22803 1.98462 2.06402 2.06610 2.08911 2.12358 2.10114 2.05526 2.12398 2.13808 2.09001 2.05509 2.08512 2.09715 2.10086 2.08837 2.09795 2.09607 2.09295 2.10150 2.08870 2.09688 2.09633 2.08997 2.09769 2.09756 2.08793 2.08160 2.11545 2.08613 2.09662 2.07188 2.11429 2.17450 1.96862 2.13995 2.11499 2.06792 2.10021 2.10286 2.09099 2.08906 2.09081 2.07833 2.11394 -0.00094 3.12460 -3.07055 0.07500 0.19688 -2.94076 -2.25862 0.89201 0.75214 -2.38041 -3.09853 0.12220 -0.05586 -3.11832 1.13206 -2.01338 -1.90856 1.22919 -3.08603 0.04385 -0.04671 3.08316 -3.07020 0.02858 -0.01093 3.08786 -2.05132 1.07459 1.17051 -1.98677 -0.02164 3.12507 3.13175 -0.00472 -0.03309 3.10934 -3.13164 0.01079 -0.02188 3.12045 3.11075 -0.03012 -3.10063 0.07093 0.04998 -3.06165 -0.01666 3.12410 3.11982 -0.02262 0.00591 3.13565 -3.13643 -0.00669 -0.03307 3.13424 3.07781 -0.03807 -3.12929 -0.00359 0.02384 -3.13364 -0.00400 -3.12938 3.11190 -0.01347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.001007 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.945008e-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 1.7417 1.7434 1.7353 1.7357 1.7462 1.7479 1.2158 1.3368 0.9702 1.2063 1.368 1.4127 1.0126 1.397 1.5184 1.3945 1.3942 1.5054 1.4031 1.4033 1.4066 1.3959 1.4039 1.3987 1.3896 1.0819 1.3933 1.3899 1.0831 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 108.0018 127.6526 113.7138 118.2613 118.3763 119.696 121.6766 120.3886 117.7605 121.6893 122.5012 119.7523 117.746 119.4707 120.1554 120.3704 119.655 120.2039 120.0956 119.9181 120.4071 119.6727 120.1428 120.1098 119.7467 120.1884 120.1829 119.6287 119.2658 121.2063 119.5278 120.1279 118.7112 121.1382 124.5922 112.7914 122.6098 121.1794 118.4847 120.3326 120.4853 119.8033 119.6951 119.7943 119.079 121.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589 179.0228 -175.9022 4.3287 11.2968 -168.4723 -129.4302 51.0883 43.085 -136.3964 -177.5426 7.0007 -3.2012 -178.6579 64.8496 -115.3747 -109.3742 70.4016 -176.8148 2.5132 -2.6656 176.6623 -175.9136 1.6367 -0.6388 176.9115 -117.5151 61.5875 67.0908 -113.8066 -1.2409 179.053 179.4357 -0.2704 -1.8897 178.1571 -179.4265 0.6204 -1.2605 178.7852 178.2247 -1.7296 -177.651 4.0628 2.8663 -175.4199 -0.9568 178.9963 178.7494 -1.2975 0.3452 179.6658 -179.7014 -0.3808 -1.895 179.5797 176.3489 -2.1764 -179.295 -0.2054 1.3662 -179.5441 -0.2311 -179.3017 178.2958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 630 A 606 A 606 1006 630 111 111 3091.6003281989 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 -0.0464706905 0.000000 6.278000 0.000000 3.149557 5.449442 0.000000 5.448259 3.153535 3.147140 0.000000 3.712332 8.693778 6.567945 8.609837 0.000000 5.319317 9.614024 7.051778 9.048045 3.208328 0.000000 3.817038 5.616518 6.036262 6.706373 4.767591 7.330182 0.000000 6.029326 3.152275 6.708144 5.637726 7.701054 9.515353 3.484323 0.000000 5.607854 3.857411 6.728976 6.082250 6.378630 7.854815 3.334203 2.252345 0.000000 3.264276 6.119539 5.778002 6.843571 2.980022 5.185535 2.266434 4.761101 3.472811 0.000000 2.714376 4.021389 4.023385 4.540231 4.868373 6.535238 2.369777 3.406511 3.039689 2.472027 0.000000 4.013730 2.718132 4.531664 4.022041 6.138572 7.583927 3.046644 2.369001 2.382956 3.492820 1.396986 0.000000 3.057634 5.214472 5.265272 6.057038 4.072752 6.310020 1.215773 3.689539 3.004744 1.367972 1.518402 2.504665 0.000000 1.741669 4.536477 2.724895 4.028257 4.801055 6.172278 3.391016 4.607956 4.361761 3.201285 1.394501 2.413787 2.544403 0.000000 4.535218 1.743393 4.026474 2.726086 7.123960 8.191355 4.354477 3.062849 3.428181 4.720135 2.421915 1.394151 3.796794 2.793894 0.000000 3.359035 6.261037 5.540258 6.685631 2.725627 4.046656 3.592924 5.533708 3.926283 1.412741 2.947954 3.894379 2.495659 3.337339 4.877126 0.000000 2.730790 4.035033 1.735277 2.726505 6.015831 6.912609 4.607498 5.008542 5.024369 4.518860 2.427288 2.796452 3.830867 1.403079 2.426475 4.457103 0.000000 4.033871 2.733142 2.725097 1.735749 7.075373 7.888499 5.001604 4.378033 4.644483 5.142397 2.804718 2.423801 4.321389 2.427768 1.403263 5.115118 1.403855 0.000000 3.524246 7.494358 5.862558 7.503533 1.746169 2.746399 4.624623 6.902984 5.328314 2.440610 4.069605 5.159389 3.610936 4.079736 6.032325 1.406593 5.149131 6.030099 0.000000 4.090023 5.488763 5.513480 6.092444 4.024212 4.534616 4.257926 5.252200 3.434792 2.437303 3.065071 3.566027 3.117009 3.539381 4.333436 1.395853 4.326796 4.667513 2.422984 0.000000 5.192303 3.056547 6.035571 5.255181 6.644251 8.253693 3.029494 1.336776 1.206284 3.712665 2.485304 1.505366 2.824492 3.774483 2.532734 4.302695 4.300443 3.816359 5.690685 3.923766 0.000000 4.332311 7.969902 6.105662 7.727030 2.745226 1.747870 5.907844 7.827210 6.126806 3.715279 4.985663 5.939017 4.813177 4.818918 6.597609 2.423642 5.620755 6.456688 1.398681 2.787182 6.544645 0.000000 4.782144 6.120824 5.750102 6.354039 4.536451 4.004049 5.616823 6.418156 4.583870 3.707107 4.194523 4.616665 4.445724 4.353189 5.083989 2.413859 4.860962 5.194548 2.790414 1.389636 5.084602 2.407784 0.000000 4.890382 7.356234 6.040719 7.184557 4.038712 2.705416 6.322206 7.617352 5.820605 4.208183 5.033171 5.708137 5.149467 4.929882 6.180248 2.795653 5.482064 6.075091 2.421975 2.412971 6.290090 1.393307 1.389852 0.000000 3.845036 7.008196 6.615021 7.809698 2.737387 5.356013 2.438016 5.320688 4.079041 1.012598 3.356729 4.361360 2.002715 4.061469 5.645166 2.091863 5.426202 6.095286 2.724168 3.248535 4.398917 4.080741 4.442903 4.778900 0.000000 4.519068 4.663023 5.706812 5.765129 4.861710 5.614972 3.972375 4.333537 2.435169 2.645522 2.787395 2.891629 2.949747 3.590119 3.705155 2.137751 4.289091 4.330462 3.395329 1.081930 2.999086 3.867772 2.157911 3.398627 3.492266 0.000000 5.588355 5.875049 6.077837 6.211028 5.619440 4.849056 6.303092 6.552732 4.727275 4.579194 4.718900 4.850760 5.158612 4.914485 5.105409 3.394078 5.181818 5.261778 3.873451 2.144869 5.249422 3.388119 1.083131 2.143911 5.357712 2.487739 0.000000 5.739952 8.013962 6.550544 7.653126 4.884663 2.815442 7.392741 8.540683 6.732660 5.290058 5.999849 6.602348 6.211116 5.796164 6.932177 3.877587 6.181187 6.731956 3.395313 3.399199 7.211776 2.139506 2.157994 1.082019 5.844860 4.302821 2.485720 0.000000 6.799687 3.826527 7.639724 6.523743 8.114223 9.970290 3.892427 0.970225 2.322530 5.140344 4.170000 3.204009 4.203627 5.450080 3.944577 5.946418 5.925684 5.295518 7.332658 5.649569 1.878818 8.269870 6.824732 8.050276 5.585443 4.682341 6.929088 8.974162 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:.8404,1.1192,-1.9543;-4.2803,-.577,1.2572;-1.1937,3.3173,-.9796;-3.7603,2.47,.6325;4.0356,-.6455,-1.2772;5.1769,1.1473,1.1262;-.2572,-2.532,-2.1395;-3.2275,-3.0481,-.3927;-1.4078,-3.1309,.932;1.3701,-1.854,-.7152;-.8056,-.6815,-.7644;-1.9748,-1.0589,-.0994;.1219,-1.7727,-1.2689;-.578,.6639,-1.052;-2.8813,-.0934,.3362;1.8935,-1.0869,.3495;-1.4902,1.6434,-.6312;-2.6408,1.2648,.0783;3.1392,-.4489,.2084;1.1869,-.9659,1.5472;-2.1617,-2.5188,.2164;3.6379,.3294,1.2581;1.6836,-.1706,2.5728;2.9041,.4795,2.433;1.9977,-2.4722,-1.2145;.2673,-1.5232,1.6666;1.1276,-.0751,3.4974;3.3057,1.0923,3.2292;-3.2728,-3.9877,-.1551; 0.2377609 0.1129485 0.0974877 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= 1.11D-06 NBF= 606 NBsUse= 600 1.00D-06 EigRej= 7.68D-07 NBFU= 600 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= 614 614 614 614 614 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -3578.53627213317 -3578.53627213334 -0.000000000175 -3578.53627213 2 3.568925987172e+03 -1.465148551436e+04 4.412469397550e+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. 8902 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= 760000000 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 74.93% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.03D-14 1.11D-09 XBig12= 3.35D+02 6.40D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.03D-14 1.11D-09 XBig12= 8.56D+01 1.36D+00. 87 vectors produced by pass 2 Test12= 6.03D-14 1.11D-09 XBig12= 9.38D-01 8.54D-02. 87 vectors produced by pass 3 Test12= 6.03D-14 1.11D-09 XBig12= 9.90D-03 7.32D-03. 87 vectors produced by pass 4 Test12= 6.03D-14 1.11D-09 XBig12= 4.84D-05 7.15D-04. 87 vectors produced by pass 5 Test12= 6.03D-14 1.11D-09 XBig12= 1.29D-07 4.06D-05. 67 vectors produced by pass 6 Test12= 6.03D-14 1.11D-09 XBig12= 2.76D-10 1.44D-06. 4 vectors produced by pass 7 Test12= 6.03D-14 1.11D-09 XBig12= 4.53D-13 7.65D-08. 3 vectors produced by pass 8 Test12= 6.03D-14 1.11D-09 XBig12= 7.03D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 596 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.574 19.509 248.715 -25.891 10.797 213.870 449.087 40.052 406.214 -60.995 24.268 368.232 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23995.100S 2023-01-25T16:54:31.000 -101.58862 -101.58802 -101.58788 -101.58511 -101.58018 -101.57319 -19.20453 -19.15229 -19.12662 -14.37901 -10.34915 -10.31776 -10.29306 -10.29256 -10.29119 -10.28881 -10.27105 -10.26881 -10.26052 -10.24984 -10.24809 -10.21161 -10.20924 -10.20650 -9.50323 -9.50266 -9.50255 -9.50005 -9.49483 -9.48776 -7.26832 -7.26774 -7.26757 -7.26502 -7.25961 -7.25804 -7.25748 -7.25726 -7.25714 -7.25662 -7.25655 -7.25477 -7.25408 -7.25260 -7.24966 -7.24907 -7.24256 -7.24199 -1.15053 -1.08195 -1.06207 -0.98239 -0.97209 -0.92946 -0.92645 -0.90792 -0.87898 -0.87738 -0.86474 -0.86012 -0.79636 -0.77676 -0.77014 -0.75832 -0.70969 -0.68198 -0.66030 -0.63881 -0.63782 -0.60703 -0.57631 -0.56985 -0.55633 -0.53666 -0.52805 -0.52225 -0.51110 -0.49989 -0.48677 -0.48281 -0.47726 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25.84742 25.90654 25.93052 26.06423 26.10800 26.12832 26.13531 26.19807 26.23274 26.37409 26.52999 26.59210 26.67302 26.79667 26.83556 27.05795 35.62347 49.86113 49.98338 50.01965 215.73459 215.76040 215.79145 215.80202 215.80581 215.85816 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 0.505910 0.659127 0.720633 0.670687 0.394182 0.490785 -0.210352 -0.057813 -0.171348 -0.196972 0.288905 -0.323196 -0.448945 -0.481618 -0.257096 -0.177680 -0.651249 -0.339354 0.331838 -0.045395 -0.442432 -0.095704 -0.427282 -0.799824 0.316431 0.191142 0.139972 0.154111 0.262534 -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 0.505910 0.659127 0.720633 0.670687 0.394182 0.490785 -0.210352 0.204721 -0.171348 0.119459 0.288905 -0.323196 -0.448945 -0.481618 -0.257096 -0.177680 -0.651249 -0.339354 0.331838 0.145748 -0.442432 -0.095704 -0.287309 -0.645712 0.00000 -2.74667281e-01 3.30073023e-02 9.99954868e-01 3.06573899e+02 1.95086229e+01 2.48715198e+02 -2.58907921e+01 1.07973256e+01 2.13870229e+02 0.0021 0.0022 0.0025 0.7252 1.4545 3.2620 21.8653 31.4588 42.0588 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 21.8650 31.4585 42.0585 56.7212 67.8876 76.0408 79.3342 87.8394 95.9703 128.8341 140.4893 162.4190 206.5912 212.5300 214.4403 222.0086 233.5064 242.9693 259.9002 273.9068 292.9308 302.9899 323.1971 341.7120 363.7260 375.2279 409.1011 445.9608 460.3548 491.5688 515.0381 519.4812 531.5050 558.6322 578.0469 601.8513 613.8647 641.6062 647.6431 690.6391 706.7990 715.0070 739.6389 748.8972 770.9543 797.5332 806.4432 824.9541 881.1050 906.0918 930.5231 955.9947 999.7751 1061.5998 1113.9169 1134.1389 1180.8406 1186.7966 1218.2999 1221.6212 1267.4614 1294.8117 1305.3902 1325.6025 1353.0853 1374.8316 1420.8956 1428.6469 1478.7288 1509.3702 1556.8915 1571.2104 1605.2361 1619.6286 1745.2684 1793.7151 3184.4574 3204.6874 3210.9496 3576.5362 3746.2170 18.3911 14.4434 10.7304 22.3983 11.7890 15.8551 15.4329 11.4278 15.8027 12.9080 8.8937 9.0404 8.7034 27.5818 19.2297 21.3056 26.1110 6.9621 11.3272 14.0574 7.4884 16.0796 9.9911 24.3051 19.3460 12.7303 10.1585 5.7268 6.9784 8.4794 4.4724 5.1425 2.0645 3.4116 3.3102 1.9747 3.4845 10.3935 11.8407 5.9595 7.2971 5.7581 5.0235 7.0705 6.7412 1.7642 4.6561 10.9152 10.0072 8.5227 1.4212 4.7987 1.3129 6.0595 10.7209 2.0011 2.2563 2.6966 2.3197 2.0125 10.9958 3.7133 4.3969 3.3279 5.0606 5.5390 4.4643 2.6365 2.2323 2.4236 11.9213 11.8925 5.5465 5.8825 8.7218 10.5350 1.0885 1.0930 1.0956 1.0755 1.0643 0.0052 0.0084 0.0112 0.0425 0.0320 0.0540 0.0572 0.0520 0.0858 0.1262 0.1034 0.1405 0.2189 0.7340 0.5210 0.6187 0.8388 0.2422 0.4508 0.6214 0.3786 0.8697 0.6149 1.6721 1.5080 1.0560 1.0017 0.6711 0.8714 1.2072 0.6990 0.8176 0.3436 0.6273 0.6517 0.4214 0.7736 2.5209 2.9262 1.6748 2.1478 1.7344 1.6192 2.3364 2.3607 0.6611 1.7841 4.3767 4.5774 4.1226 0.7250 2.5840 0.7732 4.0235 7.8377 1.5165 1.8536 2.2378 2.0286 1.7695 10.4075 3.6680 4.4144 3.4455 5.4588 6.1685 5.3104 3.1704 2.8759 3.2532 17.0251 17.2978 8.4207 9.0917 15.6525 19.9706 6.5035 6.6135 6.6550 8.1055 8.8003 0.0080 0.1999 0.7202 0.2683 1.6871 0.7444 1.4275 1.7481 0.0701 0.3038 1.6313 0.4346 0.2936 0.0415 0.5877 0.1448 0.0374 1.2081 0.8125 3.7084 2.0084 0.5948 1.5651 0.0784 2.4249 2.5639 1.6083 3.2254 17.6499 1.1581 5.8029 10.3141 5.0649 7.4553 64.3187 104.0049 70.0814 6.7230 38.8207 45.7463 16.1666 1.7368 15.4245 17.7383 14.5910 49.3442 3.4210 4.3536 11.0934 15.6242 0.5993 23.7602 2.4105 27.4402 69.3134 0.2552 15.8112 167.3196 162.1801 45.8015 4.7951 25.0907 74.5900 211.4538 314.5994 92.5193 18.1580 13.5264 47.9911 68.9226 37.0559 19.3016 26.3473 46.5540 547.8796 356.0113 3.7627 1.8474 7.3536 65.0484 125.6731 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3578.5362721 8.175E-9 1.253E-5 0.164111 0.1865262 -3578.349746 -3578.3488018 -3578.4264032 -1.5832423,2.7460638,-1.1628215,2.0154531,0.2469402,0.6327411 C01 [X(C14H5Cl6N1O3)] 0.0585933 0.3323604 0.9810936 -0.2770878 -0.251955 -0.216553 -0.2303622 -0.214181 -0.1784237 -0.238664 -0.1912917 -0.1850413 -0.3207445 -0.2433187 -0.2114785 -0.30576 -0.2780462 -0.2200175 -0.2699879 -0.2309359 -0.172364 0.005933 0.0244577 0.0083979 0.0940926 -0.6925414 0.0567665 -0.0119182 0.078772 0.0050003 -0.371458 0.1900476 -0.2757113 0.2328345 -0.0922503 0.170779 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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:-.2122,-1.8379,-1.5607;3.7621,1.8524,1.6016;1.9039,-3.124,.3855;3.8958,-1.2763,1.9737;-3.7245,-.7168,-1.9944;-5.0366,-1.9108,.6788;.2822,1.7365,-2.8054;2.6891,3.4086,-.921;.6422,3.4753,.0166;-1.4749,1.1714,-1.4901;.8249,.5592,-.8217;1.7484,1.372,-.1598;-.1419,1.2099,-1.795;.8884,-.8254,-.668;2.6888,.8123,.7039;-2.0778,.6636,-.3177;1.8397,-1.4013,.1875;2.7357,-.5781,.8877;-3.1427,-.25,-.4156;-1.6304,1.0712,.9402;1.6209,2.8621,-.3318;-3.7167,-.7672,.7503;-2.1946,.5314,2.0897;-3.2335,-.3875,2.0007;-2.0759,1.4529,-2.255;-.8616,1.8303,.9976;-1.8387,.8464,3.063;-3.6878,-.8057,2.8893;2.5275,4.3611,-1.0107; 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:-.2122,-1.8379,-1.5607;3.7621,1.8524,1.6016;1.9039,-3.124,.3855;3.8958,-1.2763,1.9737;-3.7245,-.7168,-1.9944;-5.0366,-1.9108,.6788;.2822,1.7365,-2.8054;2.6891,3.4086,-.921;.6422,3.4753,.0166;-1.4749,1.1714,-1.4901;.8249,.5592,-.8217;1.7484,1.372,-.1598;-.1419,1.2099,-1.795;.8884,-.8254,-.668;2.6888,.8123,.7039;-2.0778,.6636,-.3177;1.8397,-1.4013,.1875;2.7357,-.5781,.8877;-3.1427,-.25,-.4156;-1.6304,1.0712,.9402;1.6209,2.8621,-.3318;-3.7167,-.7672,.7503;-2.1946,.5314,2.0897;-3.2335,-.3875,2.0007;-2.0759,1.4529,-2.255;-.8616,1.8303,.9976;-1.8387,.8464,3.063;-3.6878,-.8057,2.8893;2.5275,4.3611,-1.0107; 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 CONF2 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 3091.6003281989 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 -0.0464706905 0.000000 6.278000 0.000000 3.149557 5.449442 0.000000 5.448259 3.153535 3.147140 0.000000 3.712332 8.693778 6.567945 8.609837 0.000000 5.319317 9.614024 7.051778 9.048045 3.208328 0.000000 3.817038 5.616518 6.036262 6.706373 4.767591 7.330182 0.000000 6.029326 3.152275 6.708144 5.637726 7.701054 9.515353 3.484323 0.000000 5.607854 3.857411 6.728976 6.082250 6.378630 7.854815 3.334203 2.252345 0.000000 3.264276 6.119539 5.778002 6.843571 2.980022 5.185535 2.266434 4.761101 3.472811 0.000000 2.714376 4.021389 4.023385 4.540231 4.868373 6.535238 2.369777 3.406511 3.039689 2.472027 0.000000 4.013730 2.718132 4.531664 4.022041 6.138572 7.583927 3.046644 2.369001 2.382956 3.492820 1.396986 0.000000 3.057634 5.214472 5.265272 6.057038 4.072752 6.310020 1.215773 3.689539 3.004744 1.367972 1.518402 2.504665 0.000000 1.741669 4.536477 2.724895 4.028257 4.801055 6.172278 3.391016 4.607956 4.361761 3.201285 1.394501 2.413787 2.544403 0.000000 4.535218 1.743393 4.026474 2.726086 7.123960 8.191355 4.354477 3.062849 3.428181 4.720135 2.421915 1.394151 3.796794 2.793894 0.000000 3.359035 6.261037 5.540258 6.685631 2.725627 4.046656 3.592924 5.533708 3.926283 1.412741 2.947954 3.894379 2.495659 3.337339 4.877126 0.000000 2.730790 4.035033 1.735277 2.726505 6.015831 6.912609 4.607498 5.008542 5.024369 4.518860 2.427288 2.796452 3.830867 1.403079 2.426475 4.457103 0.000000 4.033871 2.733142 2.725097 1.735749 7.075373 7.888499 5.001604 4.378033 4.644483 5.142397 2.804718 2.423801 4.321389 2.427768 1.403263 5.115118 1.403855 0.000000 3.524246 7.494358 5.862558 7.503533 1.746169 2.746399 4.624623 6.902984 5.328314 2.440610 4.069605 5.159389 3.610936 4.079736 6.032325 1.406593 5.149131 6.030099 0.000000 4.090023 5.488763 5.513480 6.092444 4.024212 4.534616 4.257926 5.252200 3.434792 2.437303 3.065071 3.566027 3.117009 3.539381 4.333436 1.395853 4.326796 4.667513 2.422984 0.000000 5.192303 3.056547 6.035571 5.255181 6.644251 8.253693 3.029494 1.336776 1.206284 3.712665 2.485304 1.505366 2.824492 3.774483 2.532734 4.302695 4.300443 3.816359 5.690685 3.923766 0.000000 4.332311 7.969902 6.105662 7.727030 2.745226 1.747870 5.907844 7.827210 6.126806 3.715279 4.985663 5.939017 4.813177 4.818918 6.597609 2.423642 5.620755 6.456688 1.398681 2.787182 6.544645 0.000000 4.782144 6.120824 5.750102 6.354039 4.536451 4.004049 5.616823 6.418156 4.583870 3.707107 4.194523 4.616665 4.445724 4.353189 5.083989 2.413859 4.860962 5.194548 2.790414 1.389636 5.084602 2.407784 0.000000 4.890382 7.356234 6.040719 7.184557 4.038712 2.705416 6.322206 7.617352 5.820605 4.208183 5.033171 5.708137 5.149467 4.929882 6.180248 2.795653 5.482064 6.075091 2.421975 2.412971 6.290090 1.393307 1.389852 0.000000 3.845036 7.008196 6.615021 7.809698 2.737387 5.356013 2.438016 5.320688 4.079041 1.012598 3.356729 4.361360 2.002715 4.061469 5.645166 2.091863 5.426202 6.095286 2.724168 3.248535 4.398917 4.080741 4.442903 4.778900 0.000000 4.519068 4.663023 5.706812 5.765129 4.861710 5.614972 3.972375 4.333537 2.435169 2.645522 2.787395 2.891629 2.949747 3.590119 3.705155 2.137751 4.289091 4.330462 3.395329 1.081930 2.999086 3.867772 2.157911 3.398627 3.492266 0.000000 5.588355 5.875049 6.077837 6.211028 5.619440 4.849056 6.303092 6.552732 4.727275 4.579194 4.718900 4.850760 5.158612 4.914485 5.105409 3.394078 5.181818 5.261778 3.873451 2.144869 5.249422 3.388119 1.083131 2.143911 5.357712 2.487739 0.000000 5.739952 8.013962 6.550544 7.653126 4.884663 2.815442 7.392741 8.540683 6.732660 5.290058 5.999849 6.602348 6.211116 5.796164 6.932177 3.877587 6.181187 6.731956 3.395313 3.399199 7.211776 2.139506 2.157994 1.082019 5.844860 4.302821 2.485720 0.000000 6.799687 3.826527 7.639724 6.523743 8.114223 9.970290 3.892427 0.970225 2.322530 5.140344 4.170000 3.204009 4.203627 5.450080 3.944577 5.946418 5.925684 5.295518 7.332658 5.649569 1.878818 8.269870 6.824732 8.050276 5.585443 4.682341 6.929088 8.974162 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:.8404,1.1192,-1.9543;-4.2803,-.577,1.2572;-1.1937,3.3173,-.9796;-3.7603,2.47,.6325;4.0356,-.6455,-1.2772;5.1769,1.1473,1.1262;-.2572,-2.532,-2.1395;-3.2275,-3.0481,-.3927;-1.4078,-3.1309,.932;1.3701,-1.854,-.7152;-.8056,-.6815,-.7644;-1.9748,-1.0589,-.0994;.1219,-1.7727,-1.2689;-.578,.6639,-1.052;-2.8813,-.0934,.3362;1.8935,-1.0869,.3495;-1.4902,1.6434,-.6312;-2.6408,1.2648,.0783;3.1392,-.4489,.2084;1.1869,-.9659,1.5472;-2.1617,-2.5188,.2164;3.6379,.3294,1.2581;1.6836,-.1706,2.5728;2.9041,.4795,2.433;1.9977,-2.4722,-1.2145;.2673,-1.5232,1.6666;1.1276,-.0751,3.4974;3.3057,1.0923,3.2292;-3.2728,-3.9877,-.1551; 0.2377609 0.1129485 0.0974877 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= 1.11D-06 NBF= 606 NBsUse= 600 1.00D-06 EigRej= 7.68D-07 NBFU= 600 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= 614 614 614 614 614 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -3578.53627213326 -3578.53627213309 0.000000000168 -3578.53627213 2 3.568925987066e+03 -1.465148551453e+04 4.412469397825e+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. PT315.500S 2023-01-25T16:55:11.000 -101.58862 -101.58802 -101.58788 -101.58511 -101.58018 -101.57319 -19.20453 -19.15229 -19.12662 -14.37901 -10.34915 -10.31776 -10.29306 -10.29256 -10.29119 -10.28881 -10.27105 -10.26881 -10.26052 -10.24984 -10.24809 -10.21161 -10.20924 -10.20650 -9.50323 -9.50266 -9.50255 -9.50005 -9.49483 -9.48776 -7.26832 -7.26774 -7.26757 -7.26502 -7.25961 -7.25804 -7.25748 -7.25726 -7.25714 -7.25662 -7.25655 -7.25477 -7.25408 -7.25260 -7.24966 -7.24907 -7.24256 -7.24199 -1.15053 -1.08195 -1.06207 -0.98239 -0.97209 -0.92946 -0.92645 -0.90792 -0.87898 -0.87738 -0.86474 -0.86012 -0.79636 -0.77676 -0.77014 -0.75832 -0.70969 -0.68198 -0.66030 -0.63881 -0.63782 -0.60703 -0.57631 -0.56985 -0.55633 -0.53666 -0.52805 -0.52225 -0.51110 -0.49989 -0.48677 -0.48281 -0.47726 -0.47124 -0.46764 -0.46235 -0.45210 -0.44929 -0.43907 -0.43329 -0.42397 -0.41301 -0.41139 -0.40369 -0.38950 -0.37198 -0.36682 -0.36555 -0.36246 -0.36058 -0.35819 -0.35056 -0.34823 -0.34371 -0.32975 -0.32567 -0.32320 -0.31918 -0.30346 -0.28235 -0.27928 -0.27032 -0.26402 -0.08367 -0.07360 -0.05708 -0.05401 -0.04681 -0.03078 -0.02742 -0.01589 -0.01147 -0.00583 -0.00057 0.00890 0.01278 0.01773 0.01859 0.02233 0.02789 0.03852 0.04048 0.04491 0.04792 0.05030 0.05662 0.06147 0.06544 0.06856 0.07228 0.07671 0.08144 0.08172 0.08425 0.08835 0.08987 0.09405 0.09663 0.09720 0.10391 0.10615 0.11226 0.11475 0.11666 0.11798 0.12347 0.12480 0.12580 0.12904 0.13436 0.13720 0.13878 0.14710 0.14997 0.15258 0.15472 0.15862 0.16117 0.16240 0.16624 0.16884 0.17292 0.17531 0.17977 0.18309 0.18449 0.18752 0.19023 0.19288 0.19563 0.19702 0.20450 0.20649 0.20983 0.21292 0.21470 0.21626 0.22240 0.22624 0.22693 0.23070 0.23325 0.23692 0.23943 0.24078 0.24708 0.24918 0.25289 0.25682 0.25965 0.26110 0.26400 0.26612 0.27050 0.27286 0.27678 0.27984 0.28086 0.28625 0.28669 0.29053 0.29178 0.29634 0.29987 0.30560 0.30770 0.31227 0.31764 0.32054 0.32475 0.33068 0.33620 0.34036 0.34590 0.35840 0.36367 0.36612 0.37536 0.37947 0.39355 0.39607 0.40330 0.40813 0.41942 0.42281 0.42753 0.43045 0.43476 0.44390 0.44603 0.44939 0.45270 0.45776 0.45979 0.46695 0.47351 0.47787 0.48060 0.48563 0.48926 0.49663 0.49773 0.50248 0.50479 0.51062 0.51763 0.52258 0.52744 0.53036 0.54784 0.55115 0.55377 0.55967 0.57664 0.57891 0.58112 0.59118 0.59577 0.59832 0.60459 0.60882 0.61338 0.62342 0.62394 0.63320 0.63629 0.64169 0.65294 0.66092 0.66861 0.67417 0.68008 0.68180 0.69053 0.69443 0.70274 0.71194 0.72211 0.72796 0.73271 0.74497 0.75616 0.76268 0.77085 0.77553 0.79761 0.79938 0.80366 0.80972 0.82136 0.82377 0.82910 0.83479 0.83830 0.83998 0.84401 0.84636 0.85168 0.85242 0.85987 0.86262 0.86408 0.86974 0.87269 0.87823 0.88482 0.88614 0.89248 0.89591 0.90197 0.91171 0.91431 0.91637 0.92355 0.93227 0.93943 0.94163 0.94414 0.95344 0.95697 0.95709 0.95992 0.97607 0.98364 0.98778 0.99169 1.00030 1.01031 1.02808 1.03289 1.03987 1.04356 1.05697 1.06979 1.07351 1.07666 1.08356 1.09674 1.11699 1.12414 1.14348 1.15363 1.16076 1.16739 1.17317 1.18330 1.19845 1.20610 1.20879 1.22324 1.22926 1.24075 1.24206 1.25099 1.25878 1.26697 1.27255 1.27473 1.28410 1.29151 1.29744 1.30249 1.31457 1.32097 1.33437 1.33979 1.34654 1.35649 1.37084 1.38936 1.39823 1.42111 1.43369 1.44879 1.46742 1.48675 1.49247 1.49886 1.53128 1.54512 1.55399 1.56084 1.58115 1.59285 1.60181 1.60875 1.62947 1.63540 1.64834 1.66169 1.66568 1.68029 1.70348 1.70576 1.72418 1.73111 1.74013 1.75795 1.76959 1.78014 1.80778 1.81808 1.82791 1.83205 1.85328 1.86231 1.86654 1.87401 1.89305 1.90209 1.90765 1.91580 1.92887 1.94554 1.95108 1.96937 1.97142 1.97367 1.98962 1.99905 2.01718 2.02519 2.10969 2.13164 2.15151 2.15885 2.17576 2.18378 2.20527 2.22852 2.24247 2.25036 2.25972 2.26481 2.26684 2.28382 2.29301 2.29858 2.30196 2.31107 2.31505 2.34400 2.35797 2.36509 2.38772 2.40711 2.41396 2.42319 2.43166 2.44313 2.44592 2.45599 2.47675 2.51029 2.51981 2.52172 2.53848 2.56801 2.57534 2.60071 2.60811 2.62874 2.63909 2.65345 2.67026 2.67700 2.71621 2.72281 2.73547 2.74752 2.75471 2.76855 2.78112 2.78673 2.79266 2.81224 2.83697 2.84076 2.85192 2.87006 2.88656 2.89296 2.90878 2.92724 2.95013 2.95405 2.98983 3.00155 3.00529 3.03653 3.05467 3.08585 3.09338 3.11271 3.13361 3.14360 3.15599 3.16754 3.17663 3.19214 3.19267 3.23132 3.24221 3.28935 3.31679 3.33011 3.36240 3.36682 3.38354 3.40698 3.43932 3.47356 3.50512 3.54438 3.58011 3.59617 3.63860 3.69813 3.72342 3.79000 3.80171 3.85679 3.90361 3.94308 3.97245 4.03346 4.05109 4.06777 4.11680 4.12592 4.21885 4.77176 4.80817 4.81682 4.99706 5.03553 5.07136 5.15410 5.19038 5.22310 5.39892 5.58540 5.79418 5.84761 9.74219 9.76745 9.79312 9.80275 9.80602 9.84988 23.34261 23.47975 23.79450 23.79819 23.82402 23.85699 23.88257 23.89344 23.93837 23.97352 23.98421 24.04156 24.07139 24.15007 25.78366 25.81728 25.84742 25.90654 25.93052 26.06423 26.10800 26.12832 26.13531 26.19807 26.23274 26.37409 26.52999 26.59210 26.67302 26.79667 26.83556 27.05795 35.62347 49.86113 49.98338 50.01965 215.73459 215.76040 215.79145 215.80202 215.80581 215.85816 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 0.505910 0.659127 0.720633 0.670687 0.394182 0.490785 -0.210352 -0.057813 -0.171348 -0.196972 0.288905 -0.323196 -0.448945 -0.481618 -0.257096 -0.177680 -0.651249 -0.339354 0.331838 -0.045395 -0.442432 -0.095704 -0.427282 -0.799824 0.316431 0.191142 0.139972 0.154111 0.262534 -0.00000 -0.6981 0.0839 2.5416 2.6371 -177.6284 -175.5178 -178.2404 3.4393 -1.6316 -1.4015 -0.4996 1.6111 -1.1115 3.4393 -1.6316 -1.4015 -56.3045 -20.6995 23.8155 -35.3079 -32.9468 -2.7535 16.0926 27.0304 -2.6476 12.1940 -8886.9229 -3137.2541 -1842.1283 130.0816 -150.4762 189.3145 2.5153 -45.3405 -14.6331 -1831.4633 -1741.9295 -943.6286 19.7479 -43.3341 9.4836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA APULGAR 2023-01-25T00:00:00.000 0 Wavefunction teclofthalam CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3578.5362721 RMSD=1.684e-09 Dipole=0.0585934,0.3323604,0.9810937 Quadrupole=-1.5832428,2.7460643,-1.1628214,2.0154527,0.2469406,0.6327411 PG=C01 [X(C14H5Cl6N1O3)] 0 -0.2122178597 -1.8378913009 -1.5607037489 0 3.762066965 1.8523628405 1.6016318502 0 1.9038594329 -3.1240352993 0.3855122738 0 3.8958103553 -1.2762851302 1.9737314007 0 -3.7245445787 -0.7168050139 -1.9944493739 0 -5.0365799471 -1.9108334316 0.6787931493 0 0.2821614193 1.7364692158 -2.8054197441 0 2.6890921034 3.4086255023 -0.9209878651 0 0.6422464378 3.4753086844 0.0165809513 0 -1.4749410136 1.1714353709 -1.4901053009 0 0.8248988086 0.5591979691 -0.8216580613 0 1.7483785468 1.3720143567 -0.1597782139 0 -0.1419271356 1.2099449699 -1.7949615193 0 0.8883592874 -0.8253578526 -0.6680018337 0 2.6888376549 0.8123247469 0.7039011623 0 -2.0777775761 0.6636483528 -0.3176810737 0 1.8396954348 -1.4012864501 0.1875072987 0 2.7357095279 -0.5780596007 0.8876961715 0 -3.1427147228 -0.2500371697 -0.4156184837 0 -1.6304031792 1.0711776373 0.940167162 0 1.6208598935 2.8620720945 -0.3318107635 0 -3.7167456696 -0.7671665411 0.7503032958 0 -2.1945560915 0.5314172963 2.0897229616 0 -3.2335048255 -0.387471692 2.0007490617 0 -2.0759043159 1.4528513135 -2.2549594732 0 -0.8616122717 1.8302812053 0.9975720672 0 -1.8386946761 0.8463908839 3.0630302159 0 -3.6877715822 -0.8057357595 2.8892657356 0 2.5274969957 4.3610796259 -1.0107394508 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:-.2122,-1.8379,-1.5607;3.7621,1.8524,1.6016;1.9039,-3.124,.3855;3.8958,-1.2763,1.9737;-3.7245,-.7168,-1.9944;-5.0366,-1.9108,.6788;.2822,1.7365,-2.8054;2.6891,3.4086,-.921;.6422,3.4753,.0166;-1.4749,1.1714,-1.4901;.8249,.5592,-.8217;1.7484,1.372,-.1598;-.1419,1.2099,-1.795;.8884,-.8254,-.668;2.6888,.8123,.7039;-2.0778,.6636,-.3177;1.8397,-1.4013,.1875;2.7357,-.5781,.8877;-3.1427,-.25,-.4156;-1.6304,1.0712,.9402;1.6209,2.8621,-.3318;-3.7167,-.7672,.7503;-2.1946,.5314,2.0897;-3.2335,-.3875,2.0007;-2.0759,1.4529,-2.255;-.8616,1.8303,.9976;-1.8387,.8464,3.063;-3.6878,-.8057,2.8893;2.5275,4.3611,-1.0107; 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 CONF2 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 3091.6003281989 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 -0.0464706905 0.000000 6.278000 0.000000 3.149557 5.449442 0.000000 5.448259 3.153535 3.147140 0.000000 3.712332 8.693778 6.567945 8.609837 0.000000 5.319317 9.614024 7.051778 9.048045 3.208328 0.000000 3.817038 5.616518 6.036262 6.706373 4.767591 7.330182 0.000000 6.029326 3.152275 6.708144 5.637726 7.701054 9.515353 3.484323 0.000000 5.607854 3.857411 6.728976 6.082250 6.378630 7.854815 3.334203 2.252345 0.000000 3.264276 6.119539 5.778002 6.843571 2.980022 5.185535 2.266434 4.761101 3.472811 0.000000 2.714376 4.021389 4.023385 4.540231 4.868373 6.535238 2.369777 3.406511 3.039689 2.472027 0.000000 4.013730 2.718132 4.531664 4.022041 6.138572 7.583927 3.046644 2.369001 2.382956 3.492820 1.396986 0.000000 3.057634 5.214472 5.265272 6.057038 4.072752 6.310020 1.215773 3.689539 3.004744 1.367972 1.518402 2.504665 0.000000 1.741669 4.536477 2.724895 4.028257 4.801055 6.172278 3.391016 4.607956 4.361761 3.201285 1.394501 2.413787 2.544403 0.000000 4.535218 1.743393 4.026474 2.726086 7.123960 8.191355 4.354477 3.062849 3.428181 4.720135 2.421915 1.394151 3.796794 2.793894 0.000000 3.359035 6.261037 5.540258 6.685631 2.725627 4.046656 3.592924 5.533708 3.926283 1.412741 2.947954 3.894379 2.495659 3.337339 4.877126 0.000000 2.730790 4.035033 1.735277 2.726505 6.015831 6.912609 4.607498 5.008542 5.024369 4.518860 2.427288 2.796452 3.830867 1.403079 2.426475 4.457103 0.000000 4.033871 2.733142 2.725097 1.735749 7.075373 7.888499 5.001604 4.378033 4.644483 5.142397 2.804718 2.423801 4.321389 2.427768 1.403263 5.115118 1.403855 0.000000 3.524246 7.494358 5.862558 7.503533 1.746169 2.746399 4.624623 6.902984 5.328314 2.440610 4.069605 5.159389 3.610936 4.079736 6.032325 1.406593 5.149131 6.030099 0.000000 4.090023 5.488763 5.513480 6.092444 4.024212 4.534616 4.257926 5.252200 3.434792 2.437303 3.065071 3.566027 3.117009 3.539381 4.333436 1.395853 4.326796 4.667513 2.422984 0.000000 5.192303 3.056547 6.035571 5.255181 6.644251 8.253693 3.029494 1.336776 1.206284 3.712665 2.485304 1.505366 2.824492 3.774483 2.532734 4.302695 4.300443 3.816359 5.690685 3.923766 0.000000 4.332311 7.969902 6.105662 7.727030 2.745226 1.747870 5.907844 7.827210 6.126806 3.715279 4.985663 5.939017 4.813177 4.818918 6.597609 2.423642 5.620755 6.456688 1.398681 2.787182 6.544645 0.000000 4.782144 6.120824 5.750102 6.354039 4.536451 4.004049 5.616823 6.418156 4.583870 3.707107 4.194523 4.616665 4.445724 4.353189 5.083989 2.413859 4.860962 5.194548 2.790414 1.389636 5.084602 2.407784 0.000000 4.890382 7.356234 6.040719 7.184557 4.038712 2.705416 6.322206 7.617352 5.820605 4.208183 5.033171 5.708137 5.149467 4.929882 6.180248 2.795653 5.482064 6.075091 2.421975 2.412971 6.290090 1.393307 1.389852 0.000000 3.845036 7.008196 6.615021 7.809698 2.737387 5.356013 2.438016 5.320688 4.079041 1.012598 3.356729 4.361360 2.002715 4.061469 5.645166 2.091863 5.426202 6.095286 2.724168 3.248535 4.398917 4.080741 4.442903 4.778900 0.000000 4.519068 4.663023 5.706812 5.765129 4.861710 5.614972 3.972375 4.333537 2.435169 2.645522 2.787395 2.891629 2.949747 3.590119 3.705155 2.137751 4.289091 4.330462 3.395329 1.081930 2.999086 3.867772 2.157911 3.398627 3.492266 0.000000 5.588355 5.875049 6.077837 6.211028 5.619440 4.849056 6.303092 6.552732 4.727275 4.579194 4.718900 4.850760 5.158612 4.914485 5.105409 3.394078 5.181818 5.261778 3.873451 2.144869 5.249422 3.388119 1.083131 2.143911 5.357712 2.487739 0.000000 5.739952 8.013962 6.550544 7.653126 4.884663 2.815442 7.392741 8.540683 6.732660 5.290058 5.999849 6.602348 6.211116 5.796164 6.932177 3.877587 6.181187 6.731956 3.395313 3.399199 7.211776 2.139506 2.157994 1.082019 5.844860 4.302821 2.485720 0.000000 6.799687 3.826527 7.639724 6.523743 8.114223 9.970290 3.892427 0.970225 2.322530 5.140344 4.170000 3.204009 4.203627 5.450080 3.944577 5.946418 5.925684 5.295518 7.332658 5.649569 1.878818 8.269870 6.824732 8.050276 5.585443 4.682341 6.929088 8.974162 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:.8404,1.1192,-1.9543;-4.2803,-.577,1.2572;-1.1937,3.3173,-.9796;-3.7603,2.47,.6325;4.0356,-.6455,-1.2772;5.1769,1.1473,1.1262;-.2572,-2.532,-2.1395;-3.2275,-3.0481,-.3927;-1.4078,-3.1309,.932;1.3701,-1.854,-.7152;-.8056,-.6815,-.7644;-1.9748,-1.0589,-.0994;.1219,-1.7727,-1.2689;-.578,.6639,-1.052;-2.8813,-.0934,.3362;1.8935,-1.0869,.3495;-1.4902,1.6434,-.6312;-2.6408,1.2648,.0783;3.1392,-.4489,.2084;1.1869,-.9659,1.5472;-2.1617,-2.5188,.2164;3.6379,.3294,1.2581;1.6836,-.1706,2.5728;2.9041,.4795,2.433;1.9977,-2.4722,-1.2145;.2673,-1.5232,1.6666;1.1276,-.0751,3.4974;3.3057,1.0923,3.2292;-3.2728,-3.9877,-.1551; 0.2377609 0.1129485 0.0974877 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= 1.11D-06 NBF= 606 NBsUse= 600 1.00D-06 EigRej= 7.68D-07 NBFU= 600 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= 614 614 614 614 614 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -3578.53627213326 -3578.53627213315 0.000000000108 -3578.53627213 2 3.568925987066e+03 -1.465148551453e+04 4.412469397825e+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 4.2392 292.47 0.0518 0.000 109 112 -0.10333 111 112 0.68286 -3578.38048387 2 Singlet-A 4.4005 281.75 0.0061 0.000 108 113 0.27340 109 112 -0.35829 110 112 0.40121 111 112 -0.11163 111 113 0.33297 3 Singlet-A 4.5275 273.85 0.0238 0.000 110 112 -0.43127 111 113 0.52874 4 Singlet-A 4.5869 270.30 0.0107 0.000 108 112 -0.15128 108 113 -0.15054 109 112 0.47228 110 112 0.33732 110 113 -0.11640 111 113 0.23779 5 Singlet-A 4.6940 264.13 0.0030 0.000 107 112 0.26014 108 112 0.48473 108 113 -0.18557 109 113 0.16620 110 113 -0.22264 111 113 0.18276 6 Singlet-A 4.7963 258.50 0.0078 0.000 108 113 -0.10963 109 112 0.11655 109 113 0.15693 110 112 0.10601 110 113 0.58992 110 115 0.16368 111 116 -0.19564 7 Singlet-A 4.8954 253.27 0.0019 0.000 109 115 -0.10035 110 113 0.25075 110 114 0.16731 110 115 -0.37829 111 114 0.26577 111 116 0.37862 8 Singlet-A 4.9671 249.61 0.0138 0.000 108 114 0.10071 109 114 -0.37634 110 114 0.17361 110 115 0.21206 111 114 0.44465 111 116 -0.19078 9 Singlet-A 4.9898 248.48 0.0790 0.000 105 112 -0.10573 107 113 0.21499 108 112 0.32751 108 113 0.38497 109 112 0.16813 109 115 -0.11378 111 115 0.22660 10 Singlet-A 5.0849 243.83 0.0040 0.000 108 114 0.39238 109 114 0.37908 110 114 -0.27242 111 114 0.31414 PT12686.300S 2023-01-25T17:21:39.000 -101.58862 -101.58802 -101.58788 -101.58511 -101.58018 -101.57319 -19.20453 -19.15229 -19.12662 -14.37901 -10.34915 -10.31776 -10.29306 -10.29256 -10.29119 -10.28881 -10.27105 -10.26881 -10.26052 -10.24984 -10.24809 -10.21161 -10.20924 -10.20650 -9.50323 -9.50266 -9.50255 -9.50005 -9.49483 -9.48776 -7.26832 -7.26774 -7.26757 -7.26502 -7.25961 -7.25804 -7.25748 -7.25726 -7.25714 -7.25662 -7.25655 -7.25477 -7.25408 -7.25260 -7.24966 -7.24907 -7.24256 -7.24199 -1.15053 -1.08195 -1.06207 -0.98239 -0.97209 -0.92946 -0.92645 -0.90792 -0.87898 -0.87738 -0.86474 -0.86012 -0.79636 -0.77676 -0.77014 -0.75832 -0.70969 -0.68198 -0.66030 -0.63881 -0.63782 -0.60703 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0.23070 0.23325 0.23692 0.23943 0.24078 0.24708 0.24918 0.25289 0.25682 0.25965 0.26110 0.26400 0.26612 0.27050 0.27286 0.27678 0.27984 0.28086 0.28625 0.28669 0.29053 0.29178 0.29634 0.29987 0.30560 0.30770 0.31227 0.31764 0.32054 0.32475 0.33068 0.33620 0.34036 0.34590 0.35840 0.36367 0.36612 0.37536 0.37947 0.39355 0.39607 0.40330 0.40813 0.41942 0.42281 0.42753 0.43045 0.43476 0.44390 0.44603 0.44939 0.45270 0.45776 0.45979 0.46695 0.47351 0.47787 0.48060 0.48563 0.48926 0.49663 0.49773 0.50248 0.50479 0.51062 0.51763 0.52258 0.52744 0.53036 0.54784 0.55115 0.55377 0.55967 0.57664 0.57891 0.58112 0.59118 0.59577 0.59832 0.60459 0.60882 0.61338 0.62342 0.62394 0.63320 0.63629 0.64169 0.65294 0.66092 0.66861 0.67417 0.68008 0.68180 0.69053 0.69443 0.70274 0.71194 0.72211 0.72796 0.73271 0.74497 0.75616 0.76268 0.77085 0.77553 0.79761 0.79938 0.80366 0.80972 0.82136 0.82377 0.82910 0.83479 0.83830 0.83998 0.84401 0.84636 0.85168 0.85242 0.85987 0.86262 0.86408 0.86974 0.87269 0.87823 0.88482 0.88614 0.89248 0.89591 0.90197 0.91171 0.91431 0.91637 0.92355 0.93227 0.93943 0.94163 0.94414 0.95344 0.95697 0.95709 0.95992 0.97607 0.98364 0.98778 0.99169 1.00030 1.01031 1.02808 1.03289 1.03987 1.04356 1.05697 1.06979 1.07351 1.07666 1.08356 1.09674 1.11699 1.12414 1.14348 1.15363 1.16076 1.16739 1.17317 1.18330 1.19845 1.20610 1.20879 1.22324 1.22926 1.24075 1.24206 1.25099 1.25878 1.26697 1.27255 1.27473 1.28410 1.29151 1.29744 1.30249 1.31457 1.32097 1.33437 1.33979 1.34654 1.35649 1.37084 1.38936 1.39823 1.42111 1.43369 1.44879 1.46742 1.48675 1.49247 1.49886 1.53128 1.54512 1.55399 1.56084 1.58115 1.59285 1.60181 1.60875 1.62947 1.63540 1.64834 1.66169 1.66568 1.68029 1.70348 1.70576 1.72418 1.73111 1.74013 1.75795 1.76959 1.78014 1.80778 1.81808 1.82791 1.83205 1.85328 1.86231 1.86654 1.87401 1.89305 1.90209 1.90765 1.91580 1.92887 1.94554 1.95108 1.96937 1.97142 1.97367 1.98962 1.99905 2.01718 2.02519 2.10969 2.13164 2.15151 2.15885 2.17576 2.18378 2.20527 2.22852 2.24247 2.25036 2.25972 2.26481 2.26684 2.28382 2.29301 2.29858 2.30196 2.31107 2.31505 2.34400 2.35797 2.36509 2.38772 2.40711 2.41396 2.42319 2.43166 2.44313 2.44592 2.45599 2.47675 2.51029 2.51981 2.52172 2.53848 2.56801 2.57534 2.60071 2.60811 2.62874 2.63909 2.65345 2.67026 2.67700 2.71621 2.72281 2.73547 2.74752 2.75471 2.76855 2.78112 2.78673 2.79266 2.81224 2.83697 2.84076 2.85192 2.87006 2.88656 2.89296 2.90878 2.92724 2.95013 2.95405 2.98983 3.00155 3.00529 3.03653 3.05467 3.08585 3.09338 3.11271 3.13361 3.14360 3.15599 3.16754 3.17663 3.19214 3.19267 3.23132 3.24221 3.28935 3.31679 3.33011 3.36240 3.36682 3.38354 3.40698 3.43932 3.47356 3.50512 3.54438 3.58011 3.59617 3.63860 3.69813 3.72342 3.79000 3.80171 3.85679 3.90361 3.94308 3.97245 4.03346 4.05109 4.06777 4.11680 4.12592 4.21885 4.77176 4.80817 4.81682 4.99706 5.03553 5.07136 5.15410 5.19038 5.22310 5.39892 5.58540 5.79418 5.84761 9.74219 9.76745 9.79312 9.80275 9.80602 9.84988 23.34261 23.47975 23.79450 23.79819 23.82402 23.85699 23.88257 23.89344 23.93837 23.97352 23.98421 24.04156 24.07139 24.15007 25.78366 25.81728 25.84742 25.90654 25.93052 26.06423 26.10800 26.12832 26.13531 26.19807 26.23274 26.37409 26.52999 26.59210 26.67302 26.79667 26.83556 27.05795 35.62347 49.86113 49.98338 50.01965 215.73459 215.76040 215.79145 215.80202 215.80581 215.85816 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 0.505910 0.659127 0.720633 0.670687 0.394182 0.490785 -0.210352 -0.057813 -0.171348 -0.196972 0.288905 -0.323196 -0.448945 -0.481618 -0.257096 -0.177680 -0.651249 -0.339354 0.331838 -0.045395 -0.442432 -0.095704 -0.427282 -0.799824 0.316431 0.191142 0.139972 0.154111 0.262534 -0.00000 -0.6981 0.0839 2.5416 2.6371 -177.6284 -175.5178 -178.2404 3.4393 -1.6316 -1.4015 -0.4996 1.6111 -1.1115 3.4393 -1.6316 -1.4015 -56.3045 -20.6995 23.8155 -35.3079 -32.9468 -2.7535 16.0926 27.0304 -2.6476 12.1940 -8886.9229 -3137.2541 -1842.1283 130.0816 -150.4762 189.3145 2.5153 -45.3405 -14.6331 -1831.4633 -1741.9295 -943.6286 19.7479 -43.3341 9.4836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA APULGAR 2023-01-25T00:00:00.000 0 Electronic spectrum teclofthalam CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3578.5362721 RMSD=1.620e-09 PG=C01 [X(C14H5Cl6N1O3)] 0 -0.2122178597 -1.8378913009 -1.5607037489 0 3.762066965 1.8523628405 1.6016318502 0 1.9038594329 -3.1240352993 0.3855122738 0 3.8958103553 -1.2762851302 1.9737314007 0 -3.7245445787 -0.7168050139 -1.9944493739 0 -5.0365799471 -1.9108334316 0.6787931493 0 0.2821614193 1.7364692158 -2.8054197441 0 2.6890921034 3.4086255023 -0.9209878651 0 0.6422464378 3.4753086844 0.0165809513 0 -1.4749410136 1.1714353709 -1.4901053009 0 0.8248988086 0.5591979691 -0.8216580613 0 1.7483785468 1.3720143567 -0.1597782139 0 -0.1419271356 1.2099449699 -1.7949615193 0 0.8883592874 -0.8253578526 -0.6680018337 0 2.6888376549 0.8123247469 0.7039011623 0 -2.0777775761 0.6636483528 -0.3176810737 0 1.8396954348 -1.4012864501 0.1875072987 0 2.7357095279 -0.5780596007 0.8876961715 0 -3.1427147228 -0.2500371697 -0.4156184837 0 -1.6304031792 1.0711776373 0.940167162 0 1.6208598935 2.8620720945 -0.3318107635 0 -3.7167456696 -0.7671665411 0.7503032958 0 -2.1945560915 0.5314172963 2.0897229616 0 -3.2335048255 -0.387471692 2.0007490617 0 -2.0759043159 1.4528513135 -2.2549594732 0 -0.8616122717 1.8302812053 0.9975720672 0 -1.8386946761 0.8463908839 3.0630302159 0 -3.6877715822 -0.8057357595 2.8892657356 0 2.5274969957 4.3610796259 -1.0107394508 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:-.2122,-1.8379,-1.5607;3.7621,1.8524,1.6016;1.9039,-3.124,.3855;3.8958,-1.2763,1.9737;-3.7245,-.7168,-1.9944;-5.0366,-1.9108,.6788;.2822,1.7365,-2.8054;2.6891,3.4086,-.921;.6422,3.4753,.0166;-1.4749,1.1714,-1.4901;.8249,.5592,-.8217;1.7484,1.372,-.1598;-.1419,1.2099,-1.795;.8884,-.8254,-.668;2.6888,.8123,.7039;-2.0778,.6636,-.3177;1.8397,-1.4013,.1875;2.7357,-.5781,.8877;-3.1427,-.25,-.4156;-1.6304,1.0712,.9402;1.6209,2.8621,-.3318;-3.7167,-.7672,.7503;-2.1946,.5314,2.0897;-3.2335,-.3875,2.0007;-2.0759,1.4529,-2.255;-.8616,1.8303,.9976;-1.8387,.8464,3.063;-3.6878,-.8057,2.8893;2.5275,4.3611,-1.0107; 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 CONF2 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 3091.6003281989 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 -0.0464706905 0.000000 6.278000 0.000000 3.149557 5.449442 0.000000 5.448259 3.153535 3.147140 0.000000 3.712332 8.693778 6.567945 8.609837 0.000000 5.319317 9.614024 7.051778 9.048045 3.208328 0.000000 3.817038 5.616518 6.036262 6.706373 4.767591 7.330182 0.000000 6.029326 3.152275 6.708144 5.637726 7.701054 9.515353 3.484323 0.000000 5.607854 3.857411 6.728976 6.082250 6.378630 7.854815 3.334203 2.252345 0.000000 3.264276 6.119539 5.778002 6.843571 2.980022 5.185535 2.266434 4.761101 3.472811 0.000000 2.714376 4.021389 4.023385 4.540231 4.868373 6.535238 2.369777 3.406511 3.039689 2.472027 0.000000 4.013730 2.718132 4.531664 4.022041 6.138572 7.583927 3.046644 2.369001 2.382956 3.492820 1.396986 0.000000 3.057634 5.214472 5.265272 6.057038 4.072752 6.310020 1.215773 3.689539 3.004744 1.367972 1.518402 2.504665 0.000000 1.741669 4.536477 2.724895 4.028257 4.801055 6.172278 3.391016 4.607956 4.361761 3.201285 1.394501 2.413787 2.544403 0.000000 4.535218 1.743393 4.026474 2.726086 7.123960 8.191355 4.354477 3.062849 3.428181 4.720135 2.421915 1.394151 3.796794 2.793894 0.000000 3.359035 6.261037 5.540258 6.685631 2.725627 4.046656 3.592924 5.533708 3.926283 1.412741 2.947954 3.894379 2.495659 3.337339 4.877126 0.000000 2.730790 4.035033 1.735277 2.726505 6.015831 6.912609 4.607498 5.008542 5.024369 4.518860 2.427288 2.796452 3.830867 1.403079 2.426475 4.457103 0.000000 4.033871 2.733142 2.725097 1.735749 7.075373 7.888499 5.001604 4.378033 4.644483 5.142397 2.804718 2.423801 4.321389 2.427768 1.403263 5.115118 1.403855 0.000000 3.524246 7.494358 5.862558 7.503533 1.746169 2.746399 4.624623 6.902984 5.328314 2.440610 4.069605 5.159389 3.610936 4.079736 6.032325 1.406593 5.149131 6.030099 0.000000 4.090023 5.488763 5.513480 6.092444 4.024212 4.534616 4.257926 5.252200 3.434792 2.437303 3.065071 3.566027 3.117009 3.539381 4.333436 1.395853 4.326796 4.667513 2.422984 0.000000 5.192303 3.056547 6.035571 5.255181 6.644251 8.253693 3.029494 1.336776 1.206284 3.712665 2.485304 1.505366 2.824492 3.774483 2.532734 4.302695 4.300443 3.816359 5.690685 3.923766 0.000000 4.332311 7.969902 6.105662 7.727030 2.745226 1.747870 5.907844 7.827210 6.126806 3.715279 4.985663 5.939017 4.813177 4.818918 6.597609 2.423642 5.620755 6.456688 1.398681 2.787182 6.544645 0.000000 4.782144 6.120824 5.750102 6.354039 4.536451 4.004049 5.616823 6.418156 4.583870 3.707107 4.194523 4.616665 4.445724 4.353189 5.083989 2.413859 4.860962 5.194548 2.790414 1.389636 5.084602 2.407784 0.000000 4.890382 7.356234 6.040719 7.184557 4.038712 2.705416 6.322206 7.617352 5.820605 4.208183 5.033171 5.708137 5.149467 4.929882 6.180248 2.795653 5.482064 6.075091 2.421975 2.412971 6.290090 1.393307 1.389852 0.000000 3.845036 7.008196 6.615021 7.809698 2.737387 5.356013 2.438016 5.320688 4.079041 1.012598 3.356729 4.361360 2.002715 4.061469 5.645166 2.091863 5.426202 6.095286 2.724168 3.248535 4.398917 4.080741 4.442903 4.778900 0.000000 4.519068 4.663023 5.706812 5.765129 4.861710 5.614972 3.972375 4.333537 2.435169 2.645522 2.787395 2.891629 2.949747 3.590119 3.705155 2.137751 4.289091 4.330462 3.395329 1.081930 2.999086 3.867772 2.157911 3.398627 3.492266 0.000000 5.588355 5.875049 6.077837 6.211028 5.619440 4.849056 6.303092 6.552732 4.727275 4.579194 4.718900 4.850760 5.158612 4.914485 5.105409 3.394078 5.181818 5.261778 3.873451 2.144869 5.249422 3.388119 1.083131 2.143911 5.357712 2.487739 0.000000 5.739952 8.013962 6.550544 7.653126 4.884663 2.815442 7.392741 8.540683 6.732660 5.290058 5.999849 6.602348 6.211116 5.796164 6.932177 3.877587 6.181187 6.731956 3.395313 3.399199 7.211776 2.139506 2.157994 1.082019 5.844860 4.302821 2.485720 0.000000 6.799687 3.826527 7.639724 6.523743 8.114223 9.970290 3.892427 0.970225 2.322530 5.140344 4.170000 3.204009 4.203627 5.450080 3.944577 5.946418 5.925684 5.295518 7.332658 5.649569 1.878818 8.269870 6.824732 8.050276 5.585443 4.682341 6.929088 8.974162 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:.8404,1.1192,-1.9543;-4.2803,-.577,1.2572;-1.1937,3.3173,-.9796;-3.7603,2.47,.6325;4.0356,-.6455,-1.2772;5.1769,1.1473,1.1262;-.2572,-2.532,-2.1395;-3.2275,-3.0481,-.3927;-1.4078,-3.1309,.932;1.3701,-1.854,-.7152;-.8056,-.6815,-.7644;-1.9748,-1.0589,-.0994;.1219,-1.7727,-1.2689;-.578,.6639,-1.052;-2.8813,-.0934,.3362;1.8935,-1.0869,.3495;-1.4902,1.6434,-.6312;-2.6408,1.2648,.0783;3.1392,-.4489,.2084;1.1869,-.9659,1.5472;-2.1617,-2.5188,.2164;3.6379,.3294,1.2581;1.6836,-.1706,2.5728;2.9041,.4795,2.433;1.9977,-2.4722,-1.2145;.2673,-1.5232,1.6666;1.1276,-.0751,3.4974;3.3057,1.0923,3.2292;-3.2728,-3.9877,-.1551; 0.2377609 0.1129485 0.0974877 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= 1.34D-06 NBF= 1029 NBsUse= 1019 1.00D-06 EigRej= 9.84D-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= 1141 1140 1141 1141 1141 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -3578.53816940670 -3578.62661092359 -0.088441516885 -3578.62540172898 0.001209194610 -3578.62760460489 -0.002202875907 -3578.62765863269 -0.000054027804 -3578.62766824819 -0.000009615500 -3578.62767192995 -0.000003681764 -3578.62767204249 -0.000000112537 -3578.62767208140 -0.000000038912 -3578.62767208548 -0.000000004075 -3578.62767208502 0.000000000461 -3578.62767208554 -0.000000000528 -3578.62767209 12 3.568553617308e+03 -1.465187320547e+04 4.413138058568e+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. PT12496.600S 2023-01-25T17:47:42.000 -101.58599 -101.58545 -101.58525 -101.58266 -101.57775 -101.57108 -19.20312 -19.14925 -19.12450 -14.37646 -10.34482 -10.31384 -10.28957 -10.28912 -10.28793 -10.28544 -10.26817 -10.26613 -10.25780 -10.24672 -10.24508 -10.20911 -10.20699 -10.20402 -9.50064 -9.50013 -9.50004 -9.49767 -9.49245 -9.48573 -7.26493 -7.26441 -7.26427 -7.26186 -7.25648 -7.25589 -7.25539 -7.25519 -7.25499 -7.25451 -7.25446 -7.25283 -7.25211 -7.24981 -7.24770 -7.24708 -7.24096 -7.24037 -1.14553 -1.07711 -1.05712 -0.97868 -0.96746 -0.92551 -0.92208 -0.90365 -0.87534 -0.87343 -0.86113 -0.85719 -0.79293 -0.77380 -0.76714 -0.75580 -0.70626 -0.67861 -0.65710 -0.63598 -0.63461 -0.60402 -0.57283 -0.56665 -0.55311 -0.53366 -0.52552 -0.52005 -0.50839 -0.49699 -0.48391 -0.48034 -0.47481 -0.46923 -0.46484 -0.45987 -0.44987 -0.44717 -0.43681 -0.43134 -0.42147 -0.41108 -0.40989 -0.40130 -0.38825 -0.37103 -0.36526 -0.36444 -0.36123 -0.35955 -0.35674 -0.34921 -0.34703 -0.34230 -0.32851 -0.32382 -0.32135 -0.31790 -0.30183 -0.28077 -0.27787 -0.26917 -0.26281 -0.08306 -0.07376 -0.05704 -0.05374 -0.04750 -0.02917 -0.02788 -0.01554 -0.01177 -0.00650 -0.00145 0.00714 0.01172 0.01610 0.01660 0.02039 0.02581 0.03598 0.03842 0.04353 0.04573 0.04793 0.05420 0.05812 0.06326 0.06609 0.06953 0.07377 0.07833 0.07922 0.08100 0.08530 0.08665 0.09139 0.09302 0.09383 0.10049 0.10425 0.10823 0.11179 0.11376 0.11507 0.11755 0.12147 0.12237 0.12640 0.12891 0.13207 0.13542 0.14238 0.14331 0.14749 0.15051 0.15304 0.15320 0.15599 0.16035 0.16184 0.16562 0.17004 0.17335 0.17361 0.17427 0.17811 0.18004 0.18314 0.18404 0.19076 0.19443 0.19640 0.19886 0.20057 0.20528 0.20697 0.21089 0.21446 0.21632 0.21939 0.22038 0.22510 0.22749 0.22954 0.23051 0.23300 0.23966 0.24282 0.24943 0.25054 0.25230 0.25515 0.25735 0.25986 0.26243 0.26474 0.26725 0.26882 0.27202 0.27604 0.27609 0.27823 0.27953 0.28365 0.28402 0.29080 0.29277 0.30180 0.30341 0.30700 0.30939 0.31595 0.31807 0.32240 0.32512 0.32774 0.33204 0.33321 0.33648 0.33884 0.34229 0.34667 0.34957 0.35075 0.35633 0.35699 0.35967 0.36554 0.36769 0.37049 0.37496 0.37619 0.37917 0.38279 0.38356 0.38694 0.38764 0.39027 0.39452 0.39880 0.39990 0.40622 0.40754 0.41599 0.41855 0.42254 0.42445 0.42681 0.42813 0.43191 0.43802 0.44093 0.44282 0.44747 0.44914 0.45839 0.46115 0.46349 0.46607 0.47840 0.48162 0.48389 0.48676 0.49385 0.49786 0.50144 0.50221 0.51426 0.51511 0.51868 0.52084 0.52305 0.52976 0.53273 0.53659 0.53958 0.54202 0.54603 0.54746 0.55426 0.55763 0.56103 0.56628 0.56892 0.57217 0.57815 0.58064 0.58276 0.58720 0.59165 0.59538 0.59685 0.60026 0.60688 0.60914 0.61253 0.61600 0.61846 0.62032 0.62288 0.63216 0.63256 0.63886 0.64151 0.64892 0.65066 0.65380 0.65908 0.66533 0.66622 0.67936 0.68627 0.68921 0.69253 0.70070 0.70678 0.71213 0.71351 0.71894 0.72037 0.73010 0.73708 0.74058 0.74536 0.74757 0.75288 0.75956 0.76512 0.77189 0.78116 0.78903 0.79016 0.80335 0.80505 0.80704 0.82220 0.82364 0.83039 0.83938 0.84432 0.85591 0.85928 0.86085 0.86874 0.87120 0.87743 0.88601 0.89317 0.90247 0.91277 0.91594 0.92949 0.93226 0.94236 0.94576 0.94895 0.95942 0.96873 0.96958 0.98279 0.99210 0.99750 1.00078 1.00923 1.01037 1.01875 1.02429 1.02684 1.03842 1.04301 1.04845 1.05254 1.05903 1.06746 1.06909 1.07408 1.08198 1.08384 1.08888 1.09750 1.10023 1.10315 1.10601 1.10995 1.11311 1.11477 1.11916 1.12444 1.12578 1.12831 1.13509 1.14061 1.14297 1.14821 1.15021 1.15616 1.15986 1.16262 1.16384 1.16767 1.17140 1.17927 1.18181 1.18781 1.18876 1.19129 1.19792 1.20297 1.20527 1.20819 1.21287 1.22096 1.22117 1.22659 1.23565 1.23974 1.24339 1.25292 1.25448 1.25973 1.26568 1.26637 1.27823 1.28183 1.28566 1.28976 1.29759 1.30001 1.30336 1.30607 1.31237 1.31384 1.31747 1.32662 1.32828 1.33596 1.34105 1.34499 1.34740 1.34950 1.35552 1.35687 1.36248 1.37062 1.37357 1.37507 1.38138 1.38954 1.39381 1.39771 1.40140 1.40850 1.41677 1.41902 1.42463 1.42755 1.43467 1.44209 1.44653 1.45187 1.46134 1.46833 1.47747 1.48625 1.49827 1.50351 1.51117 1.51721 1.52688 1.53006 1.53713 1.54346 1.55049 1.56221 1.56320 1.57396 1.57994 1.59289 1.60318 1.61092 1.61411 1.61779 1.62249 1.63599 1.64117 1.64545 1.64701 1.66784 1.67356 1.67900 1.68700 1.69560 1.71486 1.72219 1.73198 1.74596 1.74916 1.75997 1.76747 1.78065 1.80233 1.80510 1.80978 1.83227 1.83449 1.84090 1.85228 1.85668 1.86332 1.86999 1.87610 1.89284 1.89817 1.91213 1.91885 1.92627 1.93221 1.94803 1.96515 1.97169 1.98063 1.98754 1.99990 2.00917 2.01810 2.02237 2.03120 2.03697 2.04497 2.04576 2.05604 2.05963 2.06804 2.07035 2.07156 2.08268 2.08697 2.09320 2.09814 2.10027 2.10580 2.11013 2.11304 2.12373 2.12586 2.13008 2.13390 2.14308 2.15510 2.16433 2.17095 2.17527 2.17802 2.18277 2.18414 2.19074 2.19677 2.20551 2.21139 2.21307 2.22427 2.23195 2.23749 2.24482 2.25234 2.25767 2.26722 2.27384 2.27842 2.28971 2.30012 2.30505 2.30733 2.31922 2.32771 2.33490 2.34140 2.34899 2.35635 2.37084 2.37521 2.38603 2.39036 2.41166 2.41768 2.43299 2.44734 2.45479 2.47216 2.49029 2.49445 2.50525 2.51839 2.52055 2.53421 2.54813 2.56241 2.56663 2.57710 2.59501 2.59770 2.61178 2.62423 2.62809 2.62884 2.63550 2.64698 2.66578 2.67939 2.68826 2.69030 2.69779 2.71004 2.72452 2.73298 2.74754 2.76927 2.77682 2.78322 2.80178 2.80267 2.81268 2.81787 2.82958 2.83353 2.83832 2.85094 2.85543 2.86282 2.87191 2.87668 2.88281 2.89188 2.89837 2.90337 2.90597 2.91979 2.92237 2.93731 2.94419 2.95249 2.96474 2.96698 2.97903 2.98566 2.99544 3.00783 3.02852 3.04051 3.05771 3.06828 3.08114 3.09082 3.10629 3.11217 3.12667 3.13627 3.14289 3.15358 3.15724 3.16843 3.17124 3.17876 3.18362 3.19196 3.19694 3.20717 3.21500 3.21889 3.22293 3.23330 3.24563 3.24867 3.26104 3.26697 3.28661 3.29140 3.30841 3.31813 3.32165 3.33756 3.34013 3.35230 3.35947 3.37389 3.37978 3.38867 3.39729 3.40417 3.40848 3.42060 3.42912 3.43941 3.44909 3.46284 3.47717 3.48561 3.49762 3.50646 3.51571 3.53541 3.54070 3.55033 3.55911 3.56943 3.58484 3.58594 3.60872 3.61837 3.63234 3.64002 3.64623 3.65166 3.65594 3.66546 3.68320 3.68681 3.68798 3.71474 3.73705 3.73915 3.75388 3.75940 3.76896 3.78494 3.79589 3.80775 3.82218 3.83634 3.83996 3.85523 3.88155 3.88672 3.91259 3.93580 3.97138 3.98672 3.99193 4.00956 4.02375 4.04299 4.05283 4.06413 4.09657 4.10316 4.11552 4.12130 4.16445 4.16987 4.17235 4.18848 4.20386 4.22994 4.23544 4.25380 4.26784 4.27412 4.29237 4.29934 4.30507 4.31306 4.32329 4.33498 4.34141 4.35322 4.37299 4.39255 4.40963 4.42380 4.43339 4.44049 4.46074 4.47377 4.47467 4.49461 4.54182 4.58232 4.61675 4.62751 4.65253 4.65388 4.66789 4.69695 4.71310 4.74661 4.76712 4.78703 4.81536 4.83975 4.85594 4.90927 4.94037 4.94660 4.96115 4.97012 5.04334 5.05401 5.07838 5.08652 5.11444 5.12344 5.12678 5.13776 5.14666 5.15085 5.16120 5.16854 5.16967 5.17707 5.18646 5.19789 5.21650 5.22311 5.23100 5.23621 5.25031 5.25585 5.26231 5.27090 5.28129 5.28662 5.29785 5.30183 5.30913 5.31779 5.31858 5.34061 5.37434 5.38659 5.42087 5.43018 5.45579 5.46790 5.47550 5.48372 5.50958 5.52328 5.53198 5.56721 5.58925 5.61957 5.65354 5.66810 5.71312 5.71662 5.71876 5.73697 5.77173 5.80944 5.82564 5.82742 5.87255 5.88884 5.93119 5.93901 6.00697 6.03098 6.04694 6.06050 6.08404 6.22494 6.31298 6.33478 6.36655 6.37935 6.43134 6.54393 6.71729 6.87468 6.94866 6.97384 7.04962 7.08261 7.09386 7.09730 7.11664 7.13224 7.14791 7.16988 7.19686 7.21034 7.24866 7.25678 7.25863 7.27564 7.27955 7.28631 7.29634 7.32558 7.34813 7.35501 7.37617 7.38333 7.39394 7.39903 7.40208 7.40709 7.41638 7.43054 7.44579 7.46536 7.51562 7.55589 7.57185 7.59391 7.60033 7.60989 7.61908 7.63292 7.66147 7.68596 7.73265 7.82321 7.83037 7.83691 7.83976 7.84630 7.88132 7.89007 7.89822 7.91207 7.92087 7.93842 7.94860 7.96931 8.02870 8.14817 8.18840 8.20411 8.21289 8.22819 8.24752 8.29479 8.32563 8.36799 8.37769 8.40275 8.42049 8.57237 8.80159 9.31718 9.34054 9.96682 9.99271 10.03933 10.13205 10.16454 10.35449 10.38632 10.65457 10.81184 11.18368 11.37435 14.34440 14.39628 14.41607 14.42132 14.44776 14.45958 14.49360 14.67315 14.68905 14.72463 14.83841 14.86889 15.03687 15.10623 15.22869 23.78972 23.89276 24.80011 24.84228 24.87201 24.93428 25.08066 25.14942 25.24605 25.26273 25.31757 25.34951 25.65233 25.74968 25.93029 25.98721 26.07914 26.25220 26.33318 26.64117 26.89992 26.95594 26.99552 27.10140 27.18277 27.28819 28.03872 28.09876 28.40059 28.70399 28.72166 28.91834 36.14056 50.18579 50.48891 50.49499 215.97792 216.00674 216.04645 216.15253 216.18955 216.42213 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 -0.598049 -0.332929 -0.241887 -0.227980 -0.419039 -0.247073 -0.760853 -0.497265 -0.708515 -0.870822 0.355346 -0.254126 0.763793 0.472191 0.595098 0.493674 0.227092 0.363228 0.557612 0.021694 0.712331 0.405944 -0.189795 -0.588296 0.224288 0.203246 0.142025 0.151230 0.247835 -0.00000 -0.7125 0.1350 2.4162 2.5227 -176.4431 -175.0475 -177.5317 3.2729 -1.2980 -1.5013 -0.1024 1.2933 -1.1909 3.2729 -1.2980 -1.5013 -56.8022 -19.6681 22.0461 -34.4481 -33.1147 -4.1190 14.9325 26.7001 -2.8500 10.9213 -8840.0757 -3133.4376 -1838.2116 126.8612 -143.6977 184.1957 2.2063 -45.1430 -15.8924 -1827.7018 -1737.2734 -939.0499 18.8352 -40.5335 8.6046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA APULGAR 2023-01-25T00:00:00.000 0 Single Point teclofthalam CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3578.6276721 RMSD=7.295e-09 Dipole=0.0777706,0.3001404,0.942834 Quadrupole=-1.1727156,2.5090435,-1.3363279,1.9350134,0.1096505,0.6861149 PG=C01 [X(C14H5Cl6N1O3)] 0 -0.2122178597 -1.8378913009 -1.5607037489 0 3.762066965 1.8523628405 1.6016318502 0 1.9038594329 -3.1240352993 0.3855122738 0 3.8958103553 -1.2762851302 1.9737314007 0 -3.7245445787 -0.7168050139 -1.9944493739 0 -5.0365799471 -1.9108334316 0.6787931493 0 0.2821614193 1.7364692158 -2.8054197441 0 2.6890921034 3.4086255023 -0.9209878651 0 0.6422464378 3.4753086844 0.0165809513 0 -1.4749410136 1.1714353709 -1.4901053009 0 0.8248988086 0.5591979691 -0.8216580613 0 1.7483785468 1.3720143567 -0.1597782139 0 -0.1419271356 1.2099449699 -1.7949615193 0 0.8883592874 -0.8253578526 -0.6680018337 0 2.6888376549 0.8123247469 0.7039011623 0 -2.0777775761 0.6636483528 -0.3176810737 0 1.8396954348 -1.4012864501 0.1875072987 0 2.7357095279 -0.5780596007 0.8876961715 0 -3.1427147228 -0.2500371697 -0.4156184837 0 -1.6304031792 1.0711776373 0.940167162 0 1.6208598935 2.8620720945 -0.3318107635 0 -3.7167456696 -0.7671665411 0.7503032958 0 -2.1945560915 0.5314172963 2.0897229616 0 -3.2335048255 -0.387471692 2.0007490617 0 -2.0759043159 1.4528513135 -2.2549594732 0 -0.8616122717 1.8302812053 0.9975720672 0 -1.8386946761 0.8463908839 3.0630302159 0 -3.6877715822 -0.8057357595 2.8892657356 0 2.5274969957 4.3610796259 -1.0107394508