Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization pyridachlometyl CONF2 water EM64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 81 81 558 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C17H11ClF2N2)] C1[X(C17H11ClF2N2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 305.6451063999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.281,-.728,.7365;.8935,.7413,2.5284;.5848,1.07,-2.1054;.6136,-3.3394,-.0666;1.736,-2.7318,.2443;-.5229,-1.2489,-.2127;.6556,-.6072,.1161;-1.7514,-.4633,-.4568;.7454,.8602,.2097;-.4966,-2.6548,-.2884;1.7595,-1.43,.3406;-2.2914,-.3786,-1.7372;-2.356,.2242,.5919;.8617,1.5043,1.4316;.6971,1.6675,-.9158;-1.7101,-3.4769,-.5733;.9227,2.8754,1.5541;.7573,3.044,-.8517;-3.4279,.3832,-1.9644;-3.4961,.9809,.3624;.87,3.6393,.3963;-4.0331,1.0624,-.9152;-1.8207,-.9067,-2.557;-1.9397,.1605,1.5896;-2.1183,-3.8687,.3603;-2.4994,-2.9134,-1.0613;-1.4568,-4.3292,-1.2012;1.0072,3.3358,2.5292;.7172,3.6357,-1.7561;-3.8393,.4479,-2.963;-3.9637,1.5077,1.1837;.9167,4.717,.4685;-4.9207,1.655,-1.0936; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725468/Gau-32141.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725468/" chk=/home/apulgar/almacen/pesticidas/B/pyridachlometyl/gaussian/water/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyridachlometyl CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 22 11 14 15 5 10 11 7 8 10 9 11 12 13 14 15 16 19 23 20 24 17 18 25 26 27 21 28 21 29 22 30 22 31 32 33 1.7218 1.3364 1.336 1.3136 1.323 1.3056 1.3815 1.4785 1.4082 1.4731 1.395 1.3922 1.3921 1.3861 1.386 1.4932 1.387 1.0829 1.3875 1.083 1.378 1.3793 1.0917 1.0856 1.0884 1.3881 1.0816 1.3873 1.0815 1.3887 1.0819 1.3883 1.0819 1.0812 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 4 7 7 8 6 6 9 6 6 12 7 7 14 4 4 6 1 1 5 8 8 19 8 8 20 2 2 9 3 3 9 10 10 10 25 25 26 14 14 21 15 15 21 12 12 22 13 13 22 17 17 18 19 19 20 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 8 10 10 9 11 11 12 13 13 14 15 15 6 16 16 5 7 7 19 23 23 20 24 24 9 17 17 9 18 18 25 26 27 26 27 27 21 28 28 21 29 29 22 30 30 22 31 31 18 32 32 20 33 33 121.1551 119.6023 120.0829 117.4272 122.4872 121.9935 116.0636 121.9397 120.4271 119.9301 119.6239 121.6025 121.7652 116.625 121.5496 115.4084 123.0091 116.0638 119.725 124.1952 120.129 119.8728 119.998 120.1108 119.8633 120.0237 117.3959 119.6106 122.9851 117.7472 119.43 122.8227 109.7723 113.0032 110.6099 107.3873 107.4178 108.4467 118.1465 120.4687 121.3847 118.265 120.3684 121.3666 120.1266 119.713 120.1602 120.1333 119.6781 120.1886 121.1552 119.417 119.4278 119.8746 120.0504 120.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 5 5 4 4 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 4 4 4 6 6 6 8 8 23 23 8 8 24 24 2 2 9 9 3 3 9 9 14 14 28 28 15 15 29 29 12 12 30 30 13 13 31 31 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 6 16 1 7 9 11 9 11 12 13 12 13 4 16 4 16 14 15 14 15 1 5 1 5 19 23 19 23 20 24 20 24 2 17 2 17 3 18 3 18 25 26 27 25 26 27 22 30 22 30 22 31 22 31 21 28 21 28 21 29 21 29 18 32 18 32 17 32 17 32 20 33 20 33 19 33 19 33 0.1904 0.5366 -177.4341 -179.3872 -0.8535 -1.2233 179.4181 179.361 0.0024 111.0178 -67.3949 -69.597 111.9902 -0.6107 177.2033 179.9887 -2.1973 107.6923 -71.2888 -72.9866 108.0323 179.2172 0.734 -0.1418 -178.625 -178.6299 1.1933 -0.2123 179.6109 178.9117 -1.6235 0.4861 179.951 0.1838 -178.7551 179.2148 0.2759 -0.958 178.9128 -179.9873 -0.1164 79.1171 -161.0418 -39.2442 -98.8206 21.0205 142.8181 -0.1215 179.72 -179.9444 -0.103 -0.427 179.6368 -179.891 0.1728 -179.1776 0.6972 -0.2612 179.6136 179.8211 -0.1959 -0.0476 179.9354 0.0815 -179.9731 -179.7921 0.1533 0.0664 -179.879 -179.9164 0.1382 0.1826 -179.8978 -179.6581 0.2616 0.0916 -179.828 -179.9725 0.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 580 A 558 A 897 580 1935.3346392612 33 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= 558 RedAO= T EigKep= 1.24D-06 NBF= 558 NBsUse= 554 1.00D-06 EigRej= 9.94D-07 NBFU= 554 Berny optimization. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00643 0.01157 0.01725 0.01844 0.01921 0.02036 0.02068 0.02177 0.02204 0.02234 0.02236 0.02242 0.02249 0.02251 0.02253 0.02258 0.02270 0.02291 0.02301 0.02318 0.02330 0.02339 0.02389 0.02533 0.02736 0.03088 0.04035 0.07314 0.07440 0.15705 0.15826 0.15977 0.15996 0.16001 0.16001 0.16007 0.16029 0.16040 0.16099 0.16186 0.18375 0.21704 0.22000 0.22038 0.22269 0.23418 0.23527 0.24789 0.24982 0.25000 0.25034 0.25161 0.25223 0.25296 0.25615 0.27867 0.29777 0.31944 0.33183 0.34736 0.34992 0.35141 0.35213 0.35381 0.35661 0.35727 0.35748 0.35762 0.35775 0.35800 0.35815 0.35862 0.42291 0.43127 0.43272 0.43707 0.44113 0.44596 0.47123 0.47376 0.47564 0.47697 0.47877 0.47918 0.48052 0.48770 0.49516 0.54367 0.57672 0.58121 0.59009 0.60469 -1.19796672e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.31957 2.56596 2.56463 2.52866 2.51897 2.48121 2.62588 2.80964 2.68099 2.80215 2.65660 2.64387 2.64583 2.63258 2.63315 2.83255 2.63280 2.04773 2.63260 2.04854 2.61200 2.61381 2.06433 2.06570 2.05902 2.63478 2.04509 2.63368 2.04519 2.63690 2.04856 2.63668 2.04844 2.04617 2.04867 2.10576 2.08231 2.10901 2.05203 2.12200 2.12810 2.02290 2.13207 2.10201 2.09446 2.08650 2.13107 2.13153 2.02025 2.12727 2.02738 2.12838 2.01191 2.09522 2.17596 2.09675 2.08950 2.09683 2.09741 2.08781 2.09797 2.05152 2.07562 2.15594 2.05608 2.07361 2.15350 1.93395 1.93112 1.91940 1.87304 1.90956 1.89579 2.06327 2.09007 2.12983 2.06496 2.08907 2.12916 2.09728 2.08853 2.09737 2.09631 2.08890 2.09796 2.10845 2.08726 2.08747 2.09206 2.09532 2.09581 0.01410 -0.01325 -3.13659 -3.12805 -0.00161 -0.02220 3.13469 3.13789 0.01160 2.01161 -1.10796 -1.14923 2.01439 -0.00021 3.12207 -3.12315 -0.00088 1.88422 -1.22821 -1.27362 1.89712 3.11446 -0.01130 -0.01179 -3.13756 -3.11484 0.01089 0.00484 3.13056 3.12503 -0.01715 0.00526 -3.13691 0.01049 -3.11502 3.12467 -0.00084 -0.02764 3.11649 3.14137 0.00232 2.30080 -1.90699 0.18739 -0.82252 1.25288 -2.93593 -0.00966 3.13010 -3.13531 0.00444 -0.01056 3.13579 3.13162 -0.00522 -3.12600 0.00982 -0.00070 3.13512 -3.14120 -0.00059 -0.00217 3.13844 0.00089 -3.14113 -3.13479 0.00638 0.00047 -3.14069 -3.14011 0.00191 0.00437 -3.13861 -3.13538 0.00484 0.00574 -3.13447 -3.14063 0.00234 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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00007 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00007 0.00011 0.00006 0.00010 -0.00008 -0.00002 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00004 0.00003 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 3.31957 2.56596 2.56462 2.52868 2.51896 2.48121 2.62587 2.80964 2.68100 2.80215 2.65661 2.64387 2.64583 2.63258 2.63315 2.83255 2.63280 2.04773 2.63260 2.04854 2.61201 2.61381 2.06433 2.06569 2.05902 2.63478 2.04509 2.63368 2.04519 2.63690 2.04856 2.63668 2.04844 2.04617 2.04867 2.10576 2.08230 2.10901 2.05202 2.12200 2.12810 2.02291 2.13207 2.10203 2.09444 2.08650 2.13106 2.13154 2.02025 2.12727 2.02736 2.12840 2.01191 2.09521 2.17596 2.09674 2.08950 2.09683 2.09741 2.08780 2.09797 2.05153 2.07561 2.15594 2.05608 2.07361 2.15350 1.93396 1.93113 1.91939 1.87304 1.90955 1.89579 2.06327 2.09007 2.12983 2.06496 2.08906 2.12916 2.09728 2.08854 2.09737 2.09631 2.08890 2.09796 2.10845 2.08726 2.08747 2.09206 2.09532 2.09581 0.01411 -0.01328 -3.13659 -3.12798 -0.00160 -0.02222 3.13469 3.13789 0.01161 2.01164 -1.10793 -1.14922 2.01439 -0.00019 3.12207 -3.12313 -0.00087 1.88429 -1.22811 -1.27357 1.89722 3.11438 -0.01132 -0.01186 -3.13756 -3.11485 0.01088 0.00482 3.13055 3.12505 -0.01713 0.00528 -3.13690 0.01050 -3.11499 3.12465 -0.00085 -0.02765 3.11645 3.14140 0.00232 2.30078 -1.90699 0.18740 -0.82252 1.25290 -2.93591 -0.00965 3.13009 -3.13532 0.00443 -0.01057 3.13577 3.13162 -0.00523 -3.12598 0.00983 -0.00069 3.13512 -3.14122 -0.00061 -0.00216 3.13845 0.00089 -3.14114 -3.13478 0.00638 0.00047 -3.14069 -3.14012 0.00191 0.00437 -3.13860 -3.13537 0.00484 0.00574 -3.13447 -3.14063 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000307 0.000055 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.751114e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 22 11 14 15 5 10 11 7 8 10 9 11 12 13 14 15 16 19 23 20 24 17 18 25 26 27 21 28 21 29 22 30 22 31 32 33 1.7566 1.3578 1.3571 1.3381 1.333 1.313 1.3896 1.4868 1.4187 1.4828 1.4058 1.3991 1.4001 1.3931 1.3934 1.4989 1.3932 1.0836 1.3931 1.084 1.3822 1.3832 1.0924 1.0931 1.0896 1.3943 1.0822 1.3937 1.0823 1.3954 1.0841 1.3953 1.084 1.0828 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 4 7 7 8 6 6 9 6 6 12 7 7 14 4 4 6 1 1 5 8 8 19 8 8 20 2 2 9 3 3 9 10 10 10 25 25 26 14 14 21 15 15 21 12 12 22 13 13 22 17 17 18 19 19 20 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 8 10 10 9 11 11 12 13 13 14 15 15 6 16 16 5 7 7 19 23 23 20 24 24 9 17 17 9 18 18 25 26 27 26 27 27 21 28 28 21 29 29 22 30 30 22 31 31 18 32 32 20 33 33 120.6512 119.3075 120.8373 117.5725 121.5814 121.9313 115.9039 122.1588 120.4366 120.0039 119.5476 122.1013 122.1278 115.7516 121.8837 116.1604 121.9473 115.2741 120.047 124.6732 120.1347 119.7197 120.1393 120.1729 119.6225 120.2046 117.5435 118.924 123.5262 117.8046 118.8089 123.3864 110.8073 110.6453 109.9736 107.317 109.4097 108.6206 118.2167 119.7523 122.0301 118.3136 119.6948 121.9916 120.1652 119.6642 120.1705 120.1098 119.6853 120.2044 120.8054 119.5912 119.6034 119.866 120.0531 120.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 5 5 4 4 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 4 4 4 6 6 6 8 8 23 23 8 8 24 24 2 2 9 9 3 3 9 9 14 14 28 28 15 15 29 29 12 12 30 30 13 13 31 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 11 6 16 1 7 9 11 9 11 12 13 12 13 4 16 4 16 14 15 14 15 1 5 1 5 19 23 19 23 20 24 20 24 2 17 2 17 3 18 3 18 25 26 27 25 26 27 22 30 22 30 22 31 22 31 21 28 21 28 21 29 21 29 18 32 18 32 17 32 17 32 20 33 20 33 19 33 19 0.8076 -0.7594 -179.7131 -179.2242 -0.0924 -1.2719 179.6047 179.7881 0.6647 115.257 -63.4812 -65.8459 115.4159 -0.0118 178.8814 -178.9434 -0.0502 107.9581 -70.3715 -72.9733 108.697 178.4455 -0.6476 -0.6757 -179.7688 -178.4669 0.6239 0.277 179.3679 179.0508 -0.9825 0.3013 -179.7319 0.6008 -178.4775 179.0303 -0.0479 -1.5839 178.5617 179.9871 0.1327 131.8261 -109.2624 10.7368 -47.1269 71.7846 -168.2161 -0.5533 179.3413 -179.6403 0.2543 -0.6049 179.6674 179.4286 -0.2992 -179.1064 0.5628 -0.0402 179.629 -179.9774 -0.0336 -0.1243 179.8194 0.0511 -179.9733 -179.6101 0.3654 0.0271 -179.9484 -179.9153 0.1092 0.2502 -179.8289 -179.6439 0.2771 0.3289 -179.592 -179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0373991109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.281,-.728,.7365;.8935,.7413,2.5284;.5848,1.07,-2.1054;.6136,-3.3394,-.0666;1.736,-2.7318,.2443;-.5229,-1.2489,-.2127;.6556,-.6072,.1161;-1.7514,-.4633,-.4568;.7454,.8602,.2097;-.4966,-2.6548,-.2884;1.7595,-1.43,.3406;-2.2914,-.3786,-1.7372;-2.356,.2242,.5919;.8617,1.5043,1.4316;.6971,1.6675,-.9158;-1.7101,-3.4769,-.5733;.9227,2.8754,1.5541;.7573,3.044,-.8517;-3.4279,.3832,-1.9644;-3.4961,.9809,.3624;.87,3.6393,.3963;-4.0331,1.0624,-.9152;-1.8207,-.9067,-2.557;-1.9397,.1605,1.5896;-2.1183,-3.8687,.3603;-2.4994,-2.9134,-1.0613;-1.4568,-4.3292,-1.2012;1.0072,3.3358,2.5292;.7172,3.6357,-1.7561;-3.8393,.4479,-2.963;-3.9637,1.5077,1.1837;.9167,4.717,.4685;-4.9207,1.655,-1.0936; 0.000000 3.327110 0.000000 4.310286 4.655693 0.000000 3.818297 4.843966 4.858006 0.000000 2.577705 4.241380 4.615219 1.313636 0.000000 3.954937 3.671521 3.191673 2.383910 2.740524 0.000000 2.700416 2.773854 2.784412 2.738607 2.387010 1.381513 0.000000 5.178678 4.166205 3.244518 3.743982 4.218988 1.478532 2.478379 0.000000 3.037905 2.326404 2.330194 4.210706 3.726255 2.497018 1.473102 2.903395 0.000000 4.362707 4.626018 4.283104 1.323017 2.296585 1.408193 2.384072 2.530940 3.761088 0.000000 1.721769 3.201657 3.689526 2.263795 1.305630 2.355417 1.394970 3.727798 2.508027 2.643062 0.000000 6.106757 5.439886 3.241413 4.471672 5.067923 2.491821 3.488747 1.392191 3.814076 3.240543 4.672472 0.000000 5.718664 3.817915 4.079106 4.685233 5.060009 2.485501 3.160269 1.392054 3.188905 3.538524 4.442594 2.406645 0.000000 3.364335 1.336410 3.574364 5.076129 4.485360 3.492942 2.496291 3.776985 1.386145 4.701215 3.256669 4.850642 3.563354 0.000000 3.891625 3.571956 1.335954 5.079050 4.666796 3.238512 2.498120 3.278101 1.385975 4.527755 3.507319 3.713796 3.698308 2.358868 0.000000 5.846670 5.847436 5.318688 2.382308 3.619346 2.550247 3.782479 3.016180 5.045117 1.493224 4.130800 3.360321 3.933616 5.953692 5.690061 0.000000 4.383421 2.346214 4.094640 6.430111 5.815362 4.713956 3.777320 4.726685 2.429008 5.999420 4.550739 5.634896 4.324919 1.377999 2.758738 7.197948 0.000000 4.808246 4.092209 2.344813 6.433076 5.959793 4.525042 3.778635 4.330161 2.428143 5.862222 4.737321 4.668263 4.441563 2.755984 1.379316 6.977661 2.417410 0.000000 7.317049 6.244045 4.073546 5.813183 6.422467 3.764537 4.688747 2.408388 4.729825 4.542135 5.959012 1.386970 2.776500 5.584921 4.445779 4.448173 6.125346 5.082719 0.000000 6.999237 4.900747 4.769946 5.978187 6.416669 3.760714 4.451904 2.408484 4.245990 4.758063 5.782224 2.776315 1.387472 4.517529 4.437170 4.892604 4.953355 4.880776 2.403377 0.000000 5.000132 3.597865 3.597362 6.998668 6.431462 5.119064 4.261083 4.942670 2.788114 6.476995 5.146961 5.539787 4.701867 2.372811 2.374745 7.631316 1.388073 1.387300 5.886180 5.111836 0.000000 7.709004 6.019309 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4302,.9396,.304;1.8078,-.8473,-2.0669;-.0129,-.9055,2.2725;.4706,3.4074,-.0563;1.6833,2.8561,.0702;-.5467,1.2274,-.0734;.7129,.652,.0418;-1.7654,.3812,-.1682;.9011,-.8175,.1036;-.6199,2.6435,-.1199;1.7933,1.5485,.1154;-2.7314,.4138,.8433;-1.9398,-.4753,-1.262;1.4408,-1.54,-.9582;.518,-1.5677,1.2136;-1.925,3.3658,-.2679;1.6011,-2.9129,-.9443;.6549,-2.9421,1.2874;-3.8556,-.4053,.7637;-3.0709,-1.2843,-1.3446;1.2018,-3.6116,.1943;-4.029,-1.2535,-.3307;-2.5943,1.0681,1.6962;-1.1899,-.5048,-2.0443;-2.5248,2.9236,-1.0666;-2.5094,3.2983,.6534;-1.7454,4.4173,-.4897;2.0222,-3.4132,-1.8065;.3398,-3.465,2.1811;-4.5939,-.3817,1.557;-3.2005,-1.9405,-2.1976;1.3176,-4.6876,.2293;-4.9057,-1.8881,-.3922; 0.3364072 0.2846363 0.1925051 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= 579 579 579 579 579 MxSgAt= 33 MxSgA2= 33. 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= 558 RedAO= T EigKep= 1.12D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 6.26D-07 NBFU= 555 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= 578 578 578 578 578 MxSgAt= 33 MxSgA2= 33. 1 -2.29694052e+00 -2.81859087e+00 -1.78327294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015272112 0.004746366 0.003688687 0.000508301 -0.007892540 0.013917819 -0.000952298 -0.005931687 -0.014522174 -0.004362426 -0.015899001 -0.001914076 0.015377447 -0.005149243 0.003648092 -0.003230722 0.000086733 -0.000897041 0.000157021 0.001721882 0.000680612 0.000727604 -0.001204217 0.000035244 -0.000013718 -0.001904935 -0.000063605 -0.008338596 0.001766417 -0.002781778 -0.004776436 0.004038547 -0.001557347 0.000949497 -0.002349891 -0.004620272 0.000475017 0.000092800 0.005265305 -0.000940201 0.007171219 -0.007021184 0.000242017 0.006161914 0.007671950 -0.004275121 -0.002354309 -0.001668002 0.000724207 0.002700462 0.004330608 -0.000096043 0.003094704 -0.003889229 -0.001404694 0.000383578 -0.004450191 -0.001987938 0.002141900 0.003910477 0.000218192 0.005075144 0.000313549 -0.004195418 0.003052998 -0.000813300 0.000815102 -0.000436769 -0.000273586 0.000992339 0.000026967 0.000554375 -0.000329302 -0.000404657 0.002493781 -0.000470747 0.001431946 -0.000659776 0.001465866 -0.001471745 -0.000733652 -0.000068090 -0.000918484 0.000994539 -0.000113807 -0.000675086 -0.001180100 -0.000558873 0.000046039 -0.001453722 -0.000682954 0.000723085 0.001163461 0.000093075 0.001283499 0.000081849 -0.001220412 0.000846364 -0.000251314 0.015899001 0.004411483 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1424.11135461702 -1424.11135713001 -0.000002512990 -1424.11135712086 0.000000009150 -1424.11135716379 -0.000000042931 -1424.11135716431 -0.000000000521 -1424.11135716488 -0.000000000571 -1424.11135716490 -0.000000000016 -1424.11135716498 -0.000000000081 -1424.11135716478 0.000000000196 -1424.11135716 9 1.419169612141e+03 -7.185002909659e+03 2.421493936802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323937191 LenY= 11323600211 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) PT50661.100S 2023-01-25T13:02:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.287891 -0.151190 -0.123673 -0.111294 0.066949 1.183027 1.907747 1.039427 0.879445 -0.197630 -1.249648 -0.874130 -0.449592 -1.400757 -0.852972 -0.628488 -0.014750 0.051628 -0.330506 -0.491336 -0.279182 -0.194954 0.170713 0.161717 0.200441 0.183436 0.182085 0.177301 0.177158 0.164984 0.165565 0.184849 0.165740 -0.00000 -101.57051 -24.70765 -24.70716 -14.36705 -14.36329 -10.28696 -10.28112 -10.28057 -10.23911 -10.23704 -10.22740 -10.21673 -10.19826 -10.19806 -10.19089 -10.19086 -10.18329 -10.18279 -10.18013 -10.17956 -10.17930 -10.16804 -9.48541 -7.25000 -7.24033 -7.23970 -1.24594 -1.24532 -1.04474 -0.91011 -0.89529 -0.87832 -0.85008 -0.82520 -0.78510 -0.77053 -0.75746 -0.75557 -0.72895 -0.68171 -0.65701 -0.64519 -0.62539 -0.61510 -0.59965 -0.57856 -0.55890 -0.54131 -0.53460 -0.51867 -0.50600 -0.49319 -0.49156 -0.48219 -0.47211 -0.46575 -0.45916 -0.45616 -0.45336 -0.43315 -0.42838 -0.42580 -0.41706 -0.40728 -0.39866 -0.39619 -0.38200 -0.37803 -0.37359 -0.36187 -0.35880 -0.35398 -0.34745 -0.33278 -0.31739 -0.28617 -0.27689 -0.27098 -0.26563 -0.26360 -0.25403 -0.07816 -0.05071 -0.03253 -0.02304 -0.02000 -0.01786 -0.00064 0.00222 0.01421 0.01916 0.02415 0.02588 0.03713 0.04035 0.04444 0.04677 0.05388 0.05649 0.05857 0.06398 0.06546 0.07101 0.07480 0.08133 0.08574 0.09077 0.09293 0.09555 0.09881 0.10300 0.10929 0.11104 0.11390 0.11480 0.11842 0.12138 0.12644 0.12908 0.13067 0.13181 0.13901 0.14046 0.14275 0.15095 0.15298 0.15840 0.16171 0.16520 0.16799 0.17351 0.17583 0.17941 0.18368 0.18467 0.18762 0.19068 0.19136 0.19633 0.19759 0.20118 0.20352 0.20507 0.20969 0.21158 0.21686 0.21805 0.22355 0.22518 0.22706 0.22966 0.23086 0.23383 0.23597 0.23974 0.24146 0.24658 0.24917 0.24973 0.25411 0.25625 0.26122 0.26467 0.26841 0.27046 0.27522 0.27819 0.28291 0.28494 0.28840 0.29404 0.29508 0.29738 0.29813 0.30324 0.30461 0.30750 0.31542 0.31731 0.32091 0.32198 0.32875 0.33204 0.34105 0.34541 0.35305 0.35787 0.36135 0.37362 0.37675 0.37793 0.38284 0.38813 0.38959 0.39288 0.39759 0.41050 0.42320 0.42901 0.44333 0.44572 0.45140 0.46585 0.47176 0.47676 0.48160 0.49506 0.49975 0.50823 0.52333 0.52836 0.53178 0.54031 0.54393 0.55291 0.55717 0.56112 0.56485 0.57192 0.57767 0.58268 0.59178 0.59424 0.59932 0.60658 0.60933 0.61139 0.62164 0.62470 0.63316 0.63862 0.64308 0.65579 0.65897 0.66841 0.67043 0.67555 0.68579 0.68828 0.68857 0.69494 0.70517 0.70937 0.71337 0.71579 0.72024 0.72321 0.73124 0.73648 0.74281 0.75110 0.75185 0.75904 0.76451 0.77304 0.77951 0.79150 0.79478 0.80777 0.80940 0.81449 0.82513 0.83111 0.83647 0.83967 0.84846 0.84978 0.85631 0.86512 0.86967 0.87687 0.88491 0.89181 0.89438 0.90537 0.91683 0.92274 0.92510 0.92917 0.93989 0.94930 0.96050 0.96194 0.97086 0.97910 0.99596 1.00133 1.00889 1.01744 1.02175 1.03030 1.03615 1.04972 1.05872 1.06716 1.06915 1.07041 1.08735 1.09258 1.09379 1.10026 1.12168 1.12408 1.13431 1.14641 1.15651 1.15948 1.18185 1.20598 1.20996 1.22263 1.23771 1.25484 1.28500 1.30551 1.32569 1.33699 1.37105 1.38515 1.40563 1.41720 1.42210 1.43334 1.44563 1.46371 1.47376 1.47979 1.49438 1.50161 1.51294 1.51616 1.52107 1.52802 1.53747 1.54904 1.55583 1.56019 1.56611 1.57388 1.57663 1.57908 1.58202 1.58684 1.60256 1.60934 1.61564 1.62231 1.63275 1.63414 1.64326 1.65540 1.67487 1.67908 1.68986 1.70506 1.70977 1.71039 1.72302 1.72901 1.74830 1.75915 1.76287 1.78653 1.79784 1.80565 1.82452 1.82859 1.83677 1.85122 1.86844 1.87520 1.88461 1.89264 1.90083 1.91305 1.92267 1.92733 1.94507 1.95060 1.95521 1.96278 1.97167 1.97925 1.98640 1.98789 1.99734 2.01820 2.02614 2.03479 2.04168 2.06500 2.07489 2.08103 2.08812 2.10086 2.11801 2.15906 2.16699 2.19329 2.20680 2.21825 2.22691 2.24777 2.25426 2.26638 2.28131 2.30323 2.31373 2.32939 2.34927 2.37051 2.37567 2.38606 2.40549 2.41495 2.43111 2.45301 2.45391 2.47549 2.47797 2.49415 2.51062 2.53023 2.54556 2.58080 2.58972 2.59364 2.60774 2.62320 2.64081 2.65969 2.66952 2.68376 2.70188 2.70377 2.71252 2.73176 2.73287 2.73425 2.74242 2.75525 2.76429 2.77152 2.77758 2.78194 2.78624 2.79891 2.80814 2.81293 2.82723 2.83805 2.84345 2.84732 2.86132 2.87553 2.87912 2.90538 2.91573 2.93811 2.96015 2.97361 2.98970 3.00361 3.02983 3.05025 3.09531 3.11640 3.12804 3.12948 3.14134 3.16811 3.18858 3.20638 3.21645 3.24588 3.27363 3.31091 3.33331 3.36442 3.38577 3.40135 3.41365 3.43427 3.52227 3.54567 3.55935 3.58282 3.61942 3.63528 3.64926 3.72870 3.78166 3.78760 3.79798 3.80937 3.81736 3.82856 3.86785 3.88455 3.95804 3.96457 3.96720 3.99152 4.00009 4.02055 4.03021 4.04194 4.05506 4.10101 4.11046 4.12728 4.15998 4.16129 4.23329 4.39243 4.47304 4.58089 4.61176 4.82114 4.84957 4.87871 4.89209 5.55263 6.37412 6.39105 6.49069 6.49681 6.73997 6.80661 9.83100 23.53032 23.66209 23.73891 23.88429 23.90375 23.90885 23.95600 23.96891 23.98068 23.99536 24.02472 24.07639 24.08157 24.09731 24.14125 24.18025 24.19714 25.90155 26.28024 26.73189 35.54432 35.61392 66.82046 66.83376 215.83457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.262415 -0.150800 -0.132341 -0.086504 0.047294 1.188876 2.076040 1.098831 1.318191 -0.500271 -1.246701 -0.643002 -0.906871 -1.240918 -1.486495 -0.579977 0.086560 0.179933 -0.260633 -0.372990 -0.345599 -0.261063 0.171535 0.169705 0.187518 0.197377 0.179070 0.179735 0.180338 0.166875 0.167659 0.188313 0.167902 -0.00000 -2.37601780e+00 -2.99325563e+00 -1.11160786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0392 -7.6081 -0.2825 9.7178 -130.6451 -132.3513 -130.8423 -16.5405 -1.4793 2.0949 0.6344 -1.0717 0.4373 -16.5405 -1.4793 2.0949 -44.7429 -159.2693 -0.0353 -25.6694 -39.4887 11.5411 -4.8782 -12.5963 -0.1262 -5.1737 -3665.5476 -3290.0877 -854.5366 34.3902 -89.8038 -276.2324 -19.6207 -23.1169 11.3385 -1175.2270 -755.6571 -629.8149 41.9425 -18.9392 -6.2266 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1424.1113572 6.478E-9 4.295E-6 -1.8466344,0.0199565,1.8266779,11.050819,1.4090395,5.2786449 C01 [X(C17H11Cl1F2N2)] -2.5078907 2.8566285 -0.4093342 0.000000931 -0.000004935 -0.000006072 0.000003623 0.000001332 -0.000005443 -0.000001919 -0.000001269 0.000001145 -0.000019497 -0.000008286 -0.000004591 0.000010878 0.000004440 0.000002070 0.000003086 0.000006113 0.000003416 -0.000008446 -0.000005034 -0.000001786 -0.000001487 0.000000126 -0.000004845 0.000003905 0.000002045 -0.000004409 -0.000001818 0.000001183 0.000000473 -0.000002865 -0.000005802 -0.000000770 -0.000003399 0.000002768 0.000001721 0.000001693 0.000003812 0.000005206 0.000004116 -0.000006411 0.000002279 0.000001885 -0.000005052 -0.000005536 -0.000005102 -0.000000683 -0.000001937 0.000005703 0.000000276 -0.000005548 0.000002484 -0.000000625 0.000000128 -0.000001428 0.000002254 0.000004274 0.000001679 0.000003439 0.000002409 0.000005128 -0.000002358 -0.000002543 0.000000783 0.000003335 0.000004377 -0.000004208 0.000000866 0.000002188 0.000002156 0.000001706 0.000000442 -0.000003348 0.000000511 0.000004306 -0.000005357 0.000000466 0.000003816 -0.000006408 0.000000862 0.000003535 0.000007139 -0.000002254 -0.000002470 0.000002508 -0.000003029 -0.000003672 -0.000003203 0.000003676 0.000003867 0.000003454 0.000003938 0.000003296 0.000006463 -0.000002191 -0.000003391 0.000000874 0.000004783 0.000004065 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3563,-.7463,.6913;.9519,.7249,2.5622;.566,1.123,-2.1113;.6216,-3.3699,-.0942;1.7695,-2.7541,.2116;-.5091,-1.2507,-.2279;.678,-.6099,.1052;-1.7563,-.4742,-.4561;.767,.8657,.2213;-.4883,-2.6664,-.3179;1.7912,-1.4447,.306;-2.3562,-.452,-1.7198;-2.3237,.2626,.5906;.8962,1.5051,1.4523;.6923,1.7023,-.8905;-1.7179,-3.4584,-.6459;.9511,2.8786,1.5971;.7434,3.0822,-.8096;-3.507,.3033,-1.9347;-3.4813,1.0073,.3755;.8737,3.6661,.4492;-4.0731,1.0319,-.8879;-1.9136,-1.013,-2.5345;-1.8574,.2498,1.5691;-2.5666,-3.1241,-.0449;-1.9915,-3.3281,-1.6962;-1.5387,-4.5173,-.4619;1.0462,3.3111,2.5846;.6829,3.6748,-1.7131;-3.9594,.3235,-2.9196;-3.9169,1.5705,1.1928;.9149,4.7446,.5368;-4.9701,1.6169,-1.0564; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization pyridachlometyl CONF2 water EM64L-G16RevC.01 93 C1[X(C17H11ClF2N2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3563,-.7463,.6913;.9519,.7249,2.5622;.566,1.123,-2.1113;.6216,-3.3699,-.0942;1.7695,-2.7541,.2116;-.5091,-1.2507,-.2279;.678,-.6099,.1052;-1.7563,-.4742,-.4561;.767,.8657,.2213;-.4883,-2.6664,-.3179;1.7912,-1.4447,.306;-2.3562,-.452,-1.7198;-2.3237,.2626,.5906;.8962,1.5051,1.4523;.6923,1.7023,-.8905;-1.7179,-3.4584,-.6459;.9511,2.8786,1.5971;.7434,3.0822,-.8096;-3.507,.3033,-1.9347;-3.4813,1.0073,.3755;.8737,3.6661,.4492;-4.0731,1.0319,-.8879;-1.9136,-1.013,-2.5345;-1.8574,.2498,1.5691;-2.5666,-3.1241,-.0449;-1.9915,-3.3281,-1.6962;-1.5387,-4.5173,-.4619;1.0462,3.3111,2.5846;.6829,3.6748,-1.7131;-3.9594,.3235,-2.9196;-3.9169,1.5705,1.1928;.9149,4.7446,.5368;-4.9701,1.6169,-1.0564; Optimization pyridachlometyl CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/B/pyridachlometyl/gaussian/water/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 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 22 11 14 15 5 10 11 7 8 10 9 11 12 13 14 15 16 19 23 20 24 17 18 25 26 27 21 28 21 29 22 30 22 31 32 33 1.7566 1.3578 1.3571 1.3381 1.333 1.313 1.3896 1.4868 1.4187 1.4828 1.4058 1.3991 1.4001 1.3931 1.3934 1.4989 1.3932 1.0836 1.3931 1.084 1.3822 1.3832 1.0924 1.0931 1.0896 1.3943 1.0822 1.3937 1.0823 1.3954 1.0841 1.3953 1.084 1.0828 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 4 7 7 8 6 6 9 6 6 12 7 7 14 4 4 6 1 1 5 8 8 19 8 8 20 2 2 9 3 3 9 10 10 10 25 25 26 14 14 21 15 15 21 12 12 22 13 13 22 17 17 18 19 19 20 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 8 10 10 9 11 11 12 13 13 14 15 15 6 16 16 5 7 7 19 23 23 20 24 24 9 17 17 9 18 18 25 26 27 26 27 27 21 28 28 21 29 29 22 30 30 22 31 31 18 32 32 20 33 33 120.6512 119.3075 120.8373 117.5725 121.5814 121.9313 115.9039 122.1588 120.4366 120.0039 119.5476 122.1013 122.1278 115.7516 121.8837 116.1604 121.9473 115.2741 120.047 124.6732 120.1347 119.7197 120.1393 120.1729 119.6225 120.2046 117.5435 118.924 123.5262 117.8046 118.8089 123.3864 110.8073 110.6453 109.9736 107.317 109.4097 108.6206 118.2167 119.7523 122.0301 118.3136 119.6948 121.9916 120.1652 119.6642 120.1705 120.1098 119.6853 120.2044 120.8054 119.5912 119.6034 119.866 120.0531 120.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 5 5 4 4 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 4 4 4 6 6 6 8 8 23 23 8 8 24 24 2 2 9 9 3 3 9 9 14 14 28 28 15 15 29 29 12 12 30 30 13 13 31 31 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 6 16 1 7 9 11 9 11 12 13 12 13 4 16 4 16 14 15 14 15 1 5 1 5 19 23 19 23 20 24 20 24 2 17 2 17 3 18 3 18 25 26 27 25 26 27 22 30 22 30 22 31 22 31 21 28 21 28 21 29 21 29 18 32 18 32 17 32 17 32 20 33 20 33 19 33 19 33 0.8076 -0.7594 -179.7131 -179.2242 -0.0924 -1.2719 179.6047 179.7881 0.6647 115.257 -63.4812 -65.8459 115.4159 -0.0118 178.8814 -178.9434 -0.0502 107.9581 -70.3715 -72.9733 108.697 178.4455 -0.6476 -0.6757 -179.7688 -178.4669 0.6239 0.277 179.3679 179.0508 -0.9825 0.3013 -179.7319 0.6008 -178.4775 179.0303 -0.0479 -1.5839 178.5617 179.9871 0.1327 131.8261 -109.2624 10.7368 -47.1269 71.7846 -168.2161 -0.5533 179.3413 -179.6403 0.2543 -0.6049 179.6674 179.4286 -0.2992 -179.1064 0.5628 -0.0402 179.629 -179.9774 -0.0336 -0.1243 179.8194 0.0511 -179.9733 -179.6101 0.3654 0.0271 -179.9484 -179.9153 0.1092 0.2502 -179.8289 -179.6439 0.2771 0.3289 -179.592 -179.9448 0.1343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00659 0.00979 0.01413 0.01528 0.01614 0.01644 0.01725 0.01732 0.01762 0.01792 0.02027 0.02125 0.02230 0.02345 0.02371 0.02433 0.02508 0.02610 0.02678 0.02835 0.02881 0.02915 0.03056 0.03166 0.03396 0.03681 0.04459 0.05466 0.05663 0.10376 0.10715 0.10857 0.11367 0.11839 0.11939 0.12136 0.12279 0.12602 0.14341 0.14778 0.15580 0.17098 0.17407 0.17611 0.17921 0.17984 0.18464 0.18577 0.19162 0.19194 0.19340 0.20096 0.20331 0.22867 0.23516 0.23844 0.25793 0.27711 0.28453 0.30415 0.31222 0.31992 0.32606 0.33506 0.34134 0.34376 0.34699 0.35494 0.35633 0.35749 0.35819 0.35916 0.36058 0.36329 0.36545 0.37045 0.37929 0.40892 0.41146 0.42976 0.43821 0.44740 0.45352 0.46012 0.46149 0.47057 0.47538 0.50168 0.50211 0.51967 0.52120 0.53430 Angle between quadratic step and forces= 67.48 degrees. 1 2 0.00006541 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.31957 2.56596 2.56463 2.52866 2.51897 2.48121 2.62588 2.80964 2.68099 2.80215 2.65660 2.64387 2.64583 2.63258 2.63315 2.83255 2.63280 2.04773 2.63260 2.04854 2.61200 2.61381 2.06433 2.06570 2.05902 2.63478 2.04509 2.63368 2.04519 2.63690 2.04856 2.63668 2.04844 2.04617 2.04867 2.10576 2.08231 2.10901 2.05203 2.12200 2.12810 2.02290 2.13207 2.10201 2.09446 2.08650 2.13107 2.13153 2.02025 2.12727 2.02738 2.12838 2.01191 2.09522 2.17596 2.09675 2.08950 2.09683 2.09741 2.08781 2.09797 2.05152 2.07562 2.15594 2.05608 2.07361 2.15350 1.93395 1.93112 1.91940 1.87304 1.90956 1.89579 2.06327 2.09007 2.12983 2.06496 2.08907 2.12916 2.09728 2.08853 2.09737 2.09631 2.08890 2.09796 2.10845 2.08726 2.08747 2.09206 2.09532 2.09581 0.01410 -0.01325 -3.13659 -3.12805 -0.00161 -0.02220 3.13469 3.13789 0.01160 2.01161 -1.10796 -1.14923 2.01439 -0.00021 3.12207 -3.12315 -0.00088 1.88422 -1.22821 -1.27362 1.89712 3.11446 -0.01130 -0.01179 -3.13756 -3.11484 0.01089 0.00484 3.13056 3.12503 -0.01715 0.00526 -3.13691 0.01049 -3.11502 3.12467 -0.00084 -0.02764 3.11649 3.14137 0.00232 2.30080 -1.90699 0.18739 -0.82252 1.25288 -2.93593 -0.00966 3.13010 -3.13531 0.00444 -0.01056 3.13579 3.13162 -0.00522 -3.12600 0.00982 -0.00070 3.13512 -3.14120 -0.00059 -0.00217 3.13844 0.00089 -3.14113 -3.13479 0.00638 0.00047 -3.14069 -3.14011 0.00191 0.00437 -3.13861 -3.13538 0.00484 0.00574 -3.13447 -3.14063 0.00234 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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00003 0.00001 0.00002 0.00001 0.00004 0.00003 0.00009 0.00013 0.00008 0.00012 -0.00008 -0.00003 -0.00007 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00009 -0.00007 -0.00006 -0.00008 -0.00005 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00003 0.00001 0.00002 0.00001 0.00004 0.00003 0.00009 0.00013 0.00008 0.00012 -0.00008 -0.00003 -0.00007 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00009 -0.00007 -0.00006 -0.00008 -0.00005 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 3.31957 2.56595 2.56462 2.52870 2.51896 2.48120 2.62586 2.80964 2.68101 2.80215 2.65662 2.64386 2.64583 2.63258 2.63315 2.83255 2.63280 2.04773 2.63260 2.04854 2.61201 2.61381 2.06433 2.06569 2.05902 2.63478 2.04509 2.63368 2.04519 2.63690 2.04856 2.63668 2.04844 2.04617 2.04867 2.10576 2.08229 2.10902 2.05202 2.12199 2.12811 2.02291 2.13206 2.10204 2.09444 2.08650 2.13106 2.13154 2.02025 2.12728 2.02735 2.12840 2.01191 2.09521 2.17597 2.09674 2.08950 2.09683 2.09741 2.08780 2.09797 2.05153 2.07561 2.15593 2.05608 2.07361 2.15349 1.93395 1.93113 1.91939 1.87305 1.90954 1.89580 2.06327 2.09006 2.12983 2.06497 2.08905 2.12916 2.09728 2.08854 2.09737 2.09631 2.08890 2.09796 2.10845 2.08726 2.08747 2.09206 2.09532 2.09581 0.01410 -0.01329 -3.13660 -3.12799 -0.00159 -0.02222 3.13468 3.13790 0.01161 2.01166 -1.10793 -1.14920 2.01440 -0.00018 3.12208 -3.12311 -0.00085 1.88431 -1.22809 -1.27354 1.89724 3.11439 -0.01133 -0.01186 -3.13758 -3.11486 0.01087 0.00483 3.13055 3.12506 -0.01713 0.00527 -3.13691 0.01050 -3.11499 3.12465 -0.00084 -0.02766 3.11645 3.14139 0.00232 2.30071 -1.90705 0.18734 -0.82260 1.25283 -2.93597 -0.00966 3.13009 -3.13532 0.00443 -0.01056 3.13577 3.13162 -0.00522 -3.12598 0.00983 -0.00069 3.13511 -3.14121 -0.00060 -0.00217 3.13844 0.00089 -3.14113 -3.13478 0.00638 0.00047 -3.14069 -3.14012 0.00191 0.00437 -3.13860 -3.13537 0.00484 0.00574 -3.13447 -3.14063 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000312 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.391755e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 22 11 14 15 5 10 11 7 8 10 9 11 12 13 14 15 16 19 23 20 24 17 18 25 26 27 21 28 21 29 22 30 22 31 32 33 1.7566 1.3578 1.3571 1.3381 1.333 1.313 1.3896 1.4868 1.4187 1.4828 1.4058 1.3991 1.4001 1.3931 1.3934 1.4989 1.3932 1.0836 1.3931 1.084 1.3822 1.3832 1.0924 1.0931 1.0896 1.3943 1.0822 1.3937 1.0823 1.3954 1.0841 1.3953 1.084 1.0828 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 4 7 7 8 6 6 9 6 6 12 7 7 14 4 4 6 1 1 5 8 8 19 8 8 20 2 2 9 3 3 9 10 10 10 25 25 26 14 14 21 15 15 21 12 12 22 13 13 22 17 17 18 19 19 20 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 8 10 10 9 11 11 12 13 13 14 15 15 6 16 16 5 7 7 19 23 23 20 24 24 9 17 17 9 18 18 25 26 27 26 27 27 21 28 28 21 29 29 22 30 30 22 31 31 18 32 32 20 33 33 120.6512 119.3075 120.8373 117.5725 121.5814 121.9313 115.9039 122.1588 120.4366 120.0039 119.5476 122.1013 122.1278 115.7516 121.8837 116.1604 121.9473 115.2741 120.047 124.6732 120.1347 119.7197 120.1393 120.1729 119.6225 120.2046 117.5435 118.924 123.5262 117.8046 118.8089 123.3864 110.8073 110.6453 109.9736 107.317 109.4097 108.6206 118.2167 119.7523 122.0301 118.3136 119.6948 121.9916 120.1652 119.6642 120.1705 120.1098 119.6853 120.2044 120.8054 119.5912 119.6034 119.866 120.0531 120.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 5 5 4 4 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 4 4 4 6 6 6 8 8 23 23 8 8 24 24 2 2 9 9 3 3 9 9 14 14 28 28 15 15 29 29 12 12 30 30 13 13 31 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 11 6 16 1 7 9 11 9 11 12 13 12 13 4 16 4 16 14 15 14 15 1 5 1 5 19 23 19 23 20 24 20 24 2 17 2 17 3 18 3 18 25 26 27 25 26 27 22 30 22 30 22 31 22 31 21 28 21 28 21 29 21 29 18 32 18 32 17 32 17 32 20 33 20 33 19 33 19 0.8076 -0.7594 -179.7131 -179.2242 -0.0924 -1.2719 179.6047 179.7881 0.6647 115.257 -63.4812 -65.8459 115.4159 -0.0118 178.8814 -178.9434 -0.0502 107.9581 -70.3715 -72.9733 108.697 178.4455 -0.6476 -0.6757 -179.7688 -178.4669 0.6239 0.277 179.3679 179.0508 -0.9825 0.3013 -179.7319 0.6008 -178.4775 179.0303 -0.0479 -1.5839 178.5617 179.9871 0.1327 131.8261 -109.2624 10.7368 -47.1269 71.7846 -168.2161 -0.5533 179.3413 -179.6403 0.2543 -0.6049 179.6674 179.4286 -0.2992 -179.1064 0.5628 -0.0402 179.629 -179.9774 -0.0336 -0.1243 179.8194 0.0511 -179.9733 -179.6101 0.3654 0.0271 -179.9484 -179.9153 0.1092 0.2502 -179.8289 -179.6439 0.2771 0.3289 -179.592 -179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 580 A 558 A 558 897 580 81 81 1920.2567662819 33 33 33 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 -0.0374028007 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.383183 0.000000 4.374268 4.706292 0.000000 3.870267 4.892140 4.925266 0.000000 2.603698 4.277530 4.677277 1.338107 0.000000 4.005056 3.717795 3.215250 2.405697 2.765086 0.000000 2.745013 2.809517 2.815785 2.767782 2.408413 1.389555 0.000000 5.246815 4.228736 3.268664 3.764376 4.251542 1.486798 2.501897 0.000000 3.086105 2.352433 2.355335 4.249838 3.756129 2.511819 1.482832 2.936154 0.000000 4.414324 4.676548 4.322938 1.332981 2.320784 1.418720 2.401796 2.536279 3.787117 0.000000 1.756639 3.240681 3.733310 2.287911 1.313002 2.369378 1.405812 3.755973 2.528678 2.660434 0.000000 6.207442 5.537550 3.342684 4.474783 5.104101 2.505097 3.544329 1.399075 3.906208 3.218343 4.721231 0.000000 5.769791 3.851063 4.048589 4.726418 5.098936 2.500561 3.163434 1.400111 3.170538 3.573964 4.464114 2.418621 0.000000 3.420463 1.357849 3.599156 5.121734 4.521326 3.520207 2.516954 3.820338 1.393101 4.738288 3.288750 4.946764 3.557256 0.000000 3.948960 3.597783 1.357144 5.134825 4.715396 3.256183 2.517538 3.304792 1.393404 4.561514 3.541578 3.823930 3.655512 2.359883 0.000000 5.906870 5.909312 5.324791 2.405287 3.659737 2.551471 3.797208 2.990513 5.062079 1.498919 4.156302 3.255605 3.967633 5.989319 5.701059 0.000000 4.443546 2.360027 4.120969 6.481695 5.858030 4.744820 3.803881 4.773499 2.445055 6.040332 4.589475 5.747422 4.310497 1.382213 2.763827 7.232688 0.000000 4.872045 4.119354 2.358848 6.492742 6.013167 4.547599 3.804261 4.361295 2.444558 5.899554 4.778584 4.788155 4.395120 2.761605 1.383169 6.990261 2.424173 0.000000 7.423055 6.346757 4.158448 5.824511 6.465012 3.783573 4.744423 2.419838 4.819862 4.532717 6.012216 1.393218 2.789016 5.683631 4.547714 4.360311 6.243361 5.201286 0.000000 7.065914 4.951233 4.751649 6.017807 6.461136 3.781055 4.470817 2.421109 4.253390 4.789011 5.815149 2.790289 1.393112 4.535388 4.416415 4.908699 4.963844 4.853551 2.415147 0.000000 5.068658 3.622407 3.621856 7.061459 6.486788 5.152207 4.294265 4.987792 2.811672 6.522571 5.194486 5.665287 4.671906 2.382614 2.384138 7.659901 1.394265 1.393684 6.015061 5.102944 0.000000 7.800699 6.103073 4.798587 6.484254 7.048334 4.283420 5.123931 2.796803 4.968266 5.181963 6.476748 2.417010 2.416145 5.513057 4.812322 5.076250 5.901449 5.235238 1.395387 1.395271 5.761648 0.000000 6.184536 6.099815 3.300091 4.235206 4.913071 2.711007 3.721188 2.152862 4.278952 3.110996 4.688303 1.083612 3.400196 5.489074 4.106905 3.095931 6.357738 5.177408 2.152053 3.873879 6.210095 3.399453 0.000000 5.380147 3.017337 4.492369 4.691993 4.901181 2.701632 3.051355 2.153110 3.013881 3.733603 4.216565 3.399792 1.084043 3.028518 3.828955 4.321690 3.846918 4.521560 3.873039 2.153006 4.514876 3.399615 4.293888 0.000000 6.424714 5.830250 5.667581 3.198068 4.359489 2.788635 4.107496 2.801357 5.205969 2.145552 4.683379 3.160585 3.454366 5.971744 5.884710 1.092397 7.148575 7.075177 4.025212 4.252238 7.627986 4.500221 3.328764 3.806753 0.000000 6.400347 6.574524 5.150332 3.065325 4.256126 2.944336 4.214281 3.120598 5.373445 2.144079 4.675956 2.899199 4.270027 6.450661 5.758218 1.093120 7.617557 7.025462 3.942194 5.030613 7.856881 4.898589 2.463398 4.845824 1.760432 0.000000 6.285754 6.544341 6.242077 2.473523 3.808745 3.432983 4.528027 4.048960 5.895696 2.133007 4.595459 4.333240 4.956971 6.772079 6.621505 1.089587 8.070727 7.942297 5.411246 5.915736 8.580037 6.115404 4.088515 5.191533 1.780907 1.772770 0.000000 5.038183 2.588006 5.202807 7.210523 6.552913 5.580184 4.653666 5.606040 3.412156 6.819769 5.325810 6.653197 4.962391 2.136900 3.845708 7.993890 1.082215 3.415278 7.085305 5.539457 2.171565 6.592357 7.325498 4.339760 7.834411 8.463524 8.788945 0.000000 5.698597 5.201233 2.585317 7.228610 6.798297 5.280871 4.654592 4.974362 3.411757 6.597695 5.613782 5.125169 5.098029 3.843558 2.137189 7.601711 3.415174 1.082266 5.382530 5.368284 2.170685 5.503237 5.421513 5.381191 7.718001 7.496260 8.579726 4.328298 0.000000 8.228122 7.371036 4.666062 6.527592 7.217841 4.650595 5.614854 3.399830 5.700667 5.268467 6.826431 2.147369 3.873040 6.639742 5.258976 4.949426 7.144338 5.846232 1.084053 3.399056 6.773466 2.154702 2.473828 4.957045 4.699920 4.324776 5.944203 8.017313 5.851343 0.000000 7.649741 5.127929 5.586961 6.830968 7.211168 4.646578 5.201006 3.401146 4.835200 5.655877 6.516152 3.874270 2.147446 4.820559 5.059901 5.788500 5.056840 5.292696 3.399247 1.083990 5.281461 2.154903 4.957861 2.475323 5.039288 6.004182 6.742063 5.440493 5.833601 4.297519 0.000000 6.011134 4.501245 4.499965 8.144237 7.554232 6.209293 5.377029 5.946099 3.894461 7.590891 6.255242 6.541924 5.529805 3.366409 3.367800 8.695913 2.146487 2.146094 6.736879 5.772263 1.082788 6.379089 7.112169 5.380871 8.624061 8.865724 9.633208 2.503047 2.502065 7.433091 5.818126 0.000000 8.829950 6.997161 5.657383 7.553860 8.132438 5.367499 6.181385 3.880910 5.925445 6.243257 7.546162 3.398998 3.398511 6.381212 5.665540 6.041837 6.610111 5.903576 2.153502 2.153692 6.373061 1.084108 4.294565 4.295443 5.410741 5.808131 7.053794 7.233471 6.051761 2.483133 2.483990 6.852292 0.000000 C17H11ClF2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4302,.9396,.304;1.8078,-.8473,-2.0669;-.0129,-.9055,2.2725;.4706,3.4074,-.0563;1.6833,2.8561,.0702;-.5467,1.2274,-.0734;.7129,.652,.0418;-1.7654,.3812,-.1682;.9011,-.8175,.1036;-.6199,2.6435,-.1199;1.7933,1.5485,.1154;-2.7314,.4138,.8433;-1.9398,-.4753,-1.262;1.4408,-1.54,-.9582;.518,-1.5677,1.2136;-1.925,3.3658,-.2679;1.6011,-2.9129,-.9443;.6549,-2.9421,1.2874;-3.8556,-.4053,.7637;-3.0709,-1.2843,-1.3446;1.2018,-3.6116,.1943;-4.029,-1.2535,-.3307;-2.5943,1.0681,1.6962;-1.1899,-.5048,-2.0443;-2.5248,2.9236,-1.0666;-2.5094,3.2983,.6534;-1.7454,4.4173,-.4897;2.0222,-3.4132,-1.8065;.3398,-3.465,2.1811;-4.5939,-.3817,1.557;-3.2005,-1.9405,-2.1976;1.3176,-4.6876,.2293;-4.9057,-1.8881,-.3922; 0.3364072 0.2846363 0.1925051 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= 558 RedAO= T EigKep= 1.12D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 6.26D-07 NBFU= 555 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= 579 578 579 579 579 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1424.11135716492 -1424.11135716487 0.000000000050 -1424.11135716 2 1.419169612505e+03 -7.185002908257e+03 2.421493935036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323937191 LenY= 11323600211 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10178 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= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.84D-14 1.00D-09 XBig12= 2.86D+02 5.79D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.84D-14 1.00D-09 XBig12= 6.23D+01 1.59D+00. 99 vectors produced by pass 2 Test12= 3.84D-14 1.00D-09 XBig12= 5.35D-01 6.34D-02. 99 vectors produced by pass 3 Test12= 3.84D-14 1.00D-09 XBig12= 2.64D-03 4.12D-03. 99 vectors produced by pass 4 Test12= 3.84D-14 1.00D-09 XBig12= 8.70D-06 3.12D-04. 98 vectors produced by pass 5 Test12= 3.84D-14 1.00D-09 XBig12= 2.06D-08 9.80D-06. 56 vectors produced by pass 6 Test12= 3.84D-14 1.00D-09 XBig12= 4.03D-11 5.53D-07. 3 vectors produced by pass 7 Test12= 3.84D-14 1.00D-09 XBig12= 6.39D-14 2.35D-08. 1 vectors produced by pass 8 Test12= 3.84D-14 1.00D-09 XBig12= 1.07D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 653 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.862 9.073 357.934 -23.151 14.368 267.824 368.400 12.483 382.444 -32.252 17.682 304.748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30858.300S 2023-01-25T14:06:44.000 -101.57051 -24.70765 -24.70716 -14.36705 -14.36329 -10.28696 -10.28112 -10.28057 -10.23911 -10.23704 -10.22740 -10.21673 -10.19826 -10.19806 -10.19089 -10.19086 -10.18329 -10.18279 -10.18013 -10.17956 -10.17930 -10.16804 -9.48541 -7.25000 -7.24033 -7.23970 -1.24594 -1.24532 -1.04474 -0.91011 -0.89529 -0.87832 -0.85008 -0.82520 -0.78510 -0.77053 -0.75746 -0.75557 -0.72895 -0.68171 -0.65701 -0.64519 -0.62539 -0.61510 -0.59965 -0.57856 -0.55890 -0.54131 -0.53460 -0.51867 -0.50600 -0.49319 -0.49156 -0.48219 -0.47211 -0.46575 -0.45916 -0.45616 -0.45336 -0.43315 -0.42838 -0.42580 -0.41706 -0.40728 -0.39866 -0.39619 -0.38200 -0.37803 -0.37359 -0.36187 -0.35880 -0.35398 -0.34745 -0.33278 -0.31739 -0.28617 -0.27689 -0.27098 -0.26563 -0.26360 -0.25403 -0.07816 -0.05071 -0.03253 -0.02304 -0.02000 -0.01786 -0.00064 0.00222 0.01421 0.01916 0.02415 0.02588 0.03713 0.04035 0.04444 0.04677 0.05388 0.05649 0.05857 0.06398 0.06546 0.07101 0.07480 0.08133 0.08574 0.09077 0.09293 0.09555 0.09881 0.10300 0.10929 0.11104 0.11390 0.11480 0.11842 0.12138 0.12644 0.12908 0.13067 0.13181 0.13901 0.14046 0.14275 0.15095 0.15298 0.15840 0.16171 0.16520 0.16799 0.17351 0.17583 0.17941 0.18368 0.18467 0.18762 0.19068 0.19136 0.19633 0.19759 0.20118 0.20352 0.20507 0.20969 0.21158 0.21686 0.21805 0.22355 0.22518 0.22706 0.22966 0.23086 0.23383 0.23597 0.23974 0.24146 0.24658 0.24917 0.24973 0.25411 0.25625 0.26122 0.26467 0.26841 0.27046 0.27522 0.27819 0.28291 0.28494 0.28840 0.29404 0.29508 0.29738 0.29813 0.30324 0.30461 0.30750 0.31542 0.31731 0.32091 0.32198 0.32875 0.33204 0.34105 0.34541 0.35305 0.35787 0.36135 0.37362 0.37675 0.37793 0.38284 0.38813 0.38959 0.39288 0.39759 0.41050 0.42320 0.42901 0.44333 0.44572 0.45140 0.46585 0.47176 0.47676 0.48160 0.49506 0.49975 0.50823 0.52333 0.52836 0.53178 0.54031 0.54393 0.55291 0.55717 0.56112 0.56485 0.57192 0.57767 0.58268 0.59178 0.59424 0.59932 0.60658 0.60933 0.61139 0.62164 0.62470 0.63316 0.63862 0.64308 0.65579 0.65897 0.66841 0.67043 0.67555 0.68579 0.68828 0.68857 0.69494 0.70517 0.70937 0.71337 0.71579 0.72024 0.72321 0.73124 0.73648 0.74281 0.75110 0.75185 0.75904 0.76451 0.77304 0.77951 0.79150 0.79478 0.80777 0.80940 0.81449 0.82513 0.83111 0.83647 0.83967 0.84846 0.84978 0.85631 0.86512 0.86967 0.87687 0.88491 0.89181 0.89438 0.90537 0.91683 0.92274 0.92510 0.92917 0.93989 0.94930 0.96050 0.96194 0.97086 0.97910 0.99596 1.00133 1.00889 1.01744 1.02175 1.03030 1.03615 1.04972 1.05872 1.06716 1.06915 1.07041 1.08735 1.09258 1.09379 1.10026 1.12168 1.12408 1.13431 1.14641 1.15651 1.15948 1.18185 1.20598 1.20996 1.22263 1.23771 1.25484 1.28500 1.30551 1.32569 1.33699 1.37105 1.38515 1.40563 1.41720 1.42210 1.43334 1.44563 1.46371 1.47376 1.47979 1.49438 1.50161 1.51294 1.51616 1.52107 1.52802 1.53747 1.54904 1.55583 1.56019 1.56611 1.57388 1.57663 1.57908 1.58202 1.58684 1.60256 1.60934 1.61564 1.62231 1.63275 1.63414 1.64326 1.65540 1.67487 1.67908 1.68986 1.70506 1.70977 1.71039 1.72302 1.72901 1.74830 1.75915 1.76287 1.78653 1.79784 1.80565 1.82452 1.82859 1.83677 1.85122 1.86844 1.87520 1.88461 1.89264 1.90083 1.91305 1.92267 1.92733 1.94507 1.95060 1.95521 1.96278 1.97167 1.97925 1.98640 1.98789 1.99734 2.01820 2.02614 2.03479 2.04168 2.06500 2.07489 2.08103 2.08812 2.10086 2.11801 2.15906 2.16699 2.19329 2.20680 2.21825 2.22691 2.24777 2.25426 2.26638 2.28131 2.30323 2.31373 2.32939 2.34927 2.37051 2.37567 2.38606 2.40549 2.41495 2.43111 2.45301 2.45391 2.47549 2.47797 2.49415 2.51062 2.53023 2.54556 2.58080 2.58972 2.59364 2.60774 2.62320 2.64081 2.65969 2.66952 2.68376 2.70188 2.70377 2.71252 2.73176 2.73287 2.73425 2.74242 2.75525 2.76429 2.77152 2.77758 2.78194 2.78624 2.79891 2.80814 2.81293 2.82723 2.83805 2.84345 2.84732 2.86132 2.87553 2.87912 2.90538 2.91573 2.93811 2.96015 2.97361 2.98970 3.00361 3.02983 3.05025 3.09531 3.11640 3.12804 3.12948 3.14134 3.16811 3.18858 3.20638 3.21645 3.24588 3.27363 3.31091 3.33331 3.36442 3.38577 3.40135 3.41365 3.43427 3.52227 3.54567 3.55935 3.58282 3.61942 3.63528 3.64926 3.72870 3.78166 3.78760 3.79798 3.80937 3.81736 3.82856 3.86785 3.88455 3.95804 3.96457 3.96720 3.99152 4.00009 4.02055 4.03021 4.04194 4.05506 4.10101 4.11046 4.12728 4.15998 4.16129 4.23329 4.39243 4.47304 4.58089 4.61176 4.82114 4.84957 4.87871 4.89209 5.55263 6.37412 6.39105 6.49069 6.49681 6.73997 6.80661 9.83100 23.53032 23.66209 23.73891 23.88429 23.90375 23.90885 23.95600 23.96891 23.98068 23.99536 24.02472 24.07639 24.08157 24.09731 24.14125 24.18025 24.19714 25.90155 26.28024 26.73189 35.54432 35.61392 66.82046 66.83376 215.83457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.262415 -0.150800 -0.132341 -0.086504 0.047294 1.188876 2.076040 1.098831 1.318191 -0.500271 -1.246701 -0.643002 -0.906871 -1.240918 -1.486495 -0.579977 0.086560 0.179933 -0.260633 -0.372990 -0.345599 -0.261063 0.171535 0.169705 0.187518 0.197377 0.179070 0.179735 0.180338 0.166875 0.167659 0.188313 0.167902 -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 Cl F F N N C C C C C C C C C C C C C C C C C 0.262415 -0.150800 -0.132341 -0.086504 0.047294 1.188876 2.076040 1.098831 1.318191 -0.500271 -1.246701 -0.471467 -0.737166 -1.240918 -1.486495 -0.016012 0.266295 0.360271 -0.093757 -0.205331 -0.157286 -0.093162 0.00000 -2.37601796e+00 -2.99325548e+00 -1.11160719e-01 3.48862256e+02 9.07268282e+00 3.57934386e+02 -2.31508104e+01 1.43683638e+01 2.67823674e+02 -3.5082 -0.0016 -0.0013 0.0003 4.0926 11.5427 30.5104 44.4996 46.8866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3851 44.4251 46.8170 60.8009 78.6988 92.4159 105.0821 144.8065 167.1073 184.6805 191.6678 238.0540 247.1413 284.4901 319.5943 350.9821 360.7443 381.5179 400.9684 414.0355 415.1805 464.1493 501.8539 525.2986 541.6114 564.4767 587.7678 598.3406 612.0825 629.0235 649.1374 656.3796 685.6735 713.5524 733.6223 750.7375 775.0000 795.7238 809.9413 829.7744 862.0913 898.4619 912.7464 947.4383 990.0844 991.0525 997.8599 1013.5296 1014.3094 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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) 0 1-A -1424.1113572 3.728E-9 4.294E-6 0.2378581 0.2560133 -1423.8553439 -1423.8543997 -1423.9210008 -1.8466354,0.0199576,1.8266778,11.0508192,1.4090394,5.278645 C01 [X(C17H11Cl1F2N2)] -2.5078908 2.8566284 -0.4093343 -1.0611522 -0.3442579 -0.2428053 -0.3948296 -0.2382935 -0.0884961 -0.2234414 -0.0804312 -0.1355227 -0.1820142 0.0238944 -0.0392444 0.0338627 -0.7780936 0.642048 -0.1023971 0.6075812 -1.279206 -0.2159522 -0.0492185 -0.1036557 -0.0705382 -0.5694151 -0.5243934 -0.1011773 -0.4701537 -1.445052 -0.1047972 -0.5072921 0.0309425 0.2845877 -0.3760446 0.0643131 0.0842792 -0.1536199 -0.3409267 -0.7783145 0.407924 -0.0899788 -0.5312067 -0.5071663 -0.1392324 -0.1660936 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3563,-.7463,.6913;.9519,.7249,2.5622;.566,1.123,-2.1113;.6216,-3.3699,-.0942;1.7695,-2.7541,.2116;-.5091,-1.2507,-.2279;.678,-.6099,.1052;-1.7563,-.4742,-.4561;.767,.8657,.2213;-.4883,-2.6664,-.3179;1.7912,-1.4447,.306;-2.3562,-.452,-1.7198;-2.3237,.2626,.5906;.8962,1.5051,1.4523;.6923,1.7023,-.8905;-1.7179,-3.4584,-.6459;.9511,2.8786,1.5971;.7434,3.0822,-.8096;-3.507,.3033,-1.9347;-3.4813,1.0073,.3755;.8737,3.6661,.4492;-4.0731,1.0319,-.8879;-1.9136,-1.013,-2.5345;-1.8574,.2498,1.5691;-2.5666,-3.1241,-.0449;-1.9915,-3.3281,-1.6962;-1.5387,-4.5173,-.4619;1.0462,3.3111,2.5846;.6829,3.6748,-1.7131;-3.9594,.3235,-2.9196;-3.9169,1.5705,1.1928;.9149,4.7446,.5368;-4.9701,1.6169,-1.0564; Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C17H11ClF2N2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3563,-.7463,.6913;.9519,.7249,2.5622;.566,1.123,-2.1113;.6216,-3.3699,-.0942;1.7695,-2.7541,.2116;-.5091,-1.2507,-.2279;.678,-.6099,.1052;-1.7563,-.4742,-.4561;.767,.8657,.2213;-.4883,-2.6664,-.3179;1.7912,-1.4447,.306;-2.3562,-.452,-1.7198;-2.3237,.2626,.5906;.8962,1.5051,1.4523;.6923,1.7023,-.8905;-1.7179,-3.4584,-.6459;.9511,2.8786,1.5971;.7434,3.0822,-.8096;-3.507,.3033,-1.9347;-3.4813,1.0073,.3755;.8737,3.6661,.4492;-4.0731,1.0319,-.8879;-1.9136,-1.013,-2.5345;-1.8574,.2498,1.5691;-2.5666,-3.1241,-.0449;-1.9915,-3.3281,-1.6962;-1.5387,-4.5173,-.4619;1.0462,3.3111,2.5846;.6829,3.6748,-1.7131;-3.9594,.3235,-2.9196;-3.9169,1.5705,1.1928;.9149,4.7446,.5368;-4.9701,1.6169,-1.0564; oldchk=/home/apulgar/almacen/pesticidas/B/pyridachlometyl/gaussian/water/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyridachlometyl CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 580 A 558 A 558 897 580 81 81 1920.2567662819 33 33 33 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 -0.0374028007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.383183 0.000000 4.374268 4.706292 0.000000 3.870267 4.892140 4.925266 0.000000 2.603698 4.277530 4.677277 1.338107 0.000000 4.005056 3.717795 3.215250 2.405697 2.765086 0.000000 2.745013 2.809517 2.815785 2.767782 2.408413 1.389555 0.000000 5.246815 4.228736 3.268664 3.764376 4.251542 1.486798 2.501897 0.000000 3.086105 2.352433 2.355335 4.249838 3.756129 2.511819 1.482832 2.936154 0.000000 4.414324 4.676548 4.322938 1.332981 2.320784 1.418720 2.401796 2.536279 3.787117 0.000000 1.756639 3.240681 3.733310 2.287911 1.313002 2.369378 1.405812 3.755973 2.528678 2.660434 0.000000 6.207442 5.537550 3.342684 4.474783 5.104101 2.505097 3.544329 1.399075 3.906208 3.218343 4.721231 0.000000 5.769791 3.851063 4.048589 4.726418 5.098936 2.500561 3.163434 1.400111 3.170538 3.573964 4.464114 2.418621 0.000000 3.420463 1.357849 3.599156 5.121734 4.521326 3.520207 2.516954 3.820338 1.393101 4.738288 3.288750 4.946764 3.557256 0.000000 3.948960 3.597783 1.357144 5.134825 4.715396 3.256183 2.517538 3.304792 1.393404 4.561514 3.541578 3.823930 3.655512 2.359883 0.000000 5.906870 5.909312 5.324791 2.405287 3.659737 2.551471 3.797208 2.990513 5.062079 1.498919 4.156302 3.255605 3.967633 5.989319 5.701059 0.000000 4.443546 2.360027 4.120969 6.481695 5.858030 4.744820 3.803881 4.773499 2.445055 6.040332 4.589475 5.747422 4.310497 1.382213 2.763827 7.232688 0.000000 4.872045 4.119354 2.358848 6.492742 6.013167 4.547599 3.804261 4.361295 2.444558 5.899554 4.778584 4.788155 4.395120 2.761605 1.383169 6.990261 2.424173 0.000000 7.423055 6.346757 4.158448 5.824511 6.465012 3.783573 4.744423 2.419838 4.819862 4.532717 6.012216 1.393218 2.789016 5.683631 4.547714 4.360311 6.243361 5.201286 0.000000 7.065914 4.951233 4.751649 6.017807 6.461136 3.781055 4.470817 2.421109 4.253390 4.789011 5.815149 2.790289 1.393112 4.535388 4.416415 4.908699 4.963844 4.853551 2.415147 0.000000 5.068658 3.622407 3.621856 7.061459 6.486788 5.152207 4.294265 4.987792 2.811672 6.522571 5.194486 5.665287 4.671906 2.382614 2.384138 7.659901 1.394265 1.393684 6.015061 5.102944 0.000000 7.800699 6.103073 4.798587 6.484254 7.048334 4.283420 5.123931 2.796803 4.968266 5.181963 6.476748 2.417010 2.416145 5.513057 4.812322 5.076250 5.901449 5.235238 1.395387 1.395271 5.761648 0.000000 6.184536 6.099815 3.300091 4.235206 4.913071 2.711007 3.721188 2.152862 4.278952 3.110996 4.688303 1.083612 3.400196 5.489074 4.106905 3.095931 6.357738 5.177408 2.152053 3.873879 6.210095 3.399453 0.000000 5.380147 3.017337 4.492369 4.691993 4.901181 2.701632 3.051355 2.153110 3.013881 3.733603 4.216565 3.399792 1.084043 3.028518 3.828955 4.321690 3.846918 4.521560 3.873039 2.153006 4.514876 3.399615 4.293888 0.000000 6.424714 5.830250 5.667581 3.198068 4.359489 2.788635 4.107496 2.801357 5.205969 2.145552 4.683379 3.160585 3.454366 5.971744 5.884710 1.092397 7.148575 7.075177 4.025212 4.252238 7.627986 4.500221 3.328764 3.806753 0.000000 6.400347 6.574524 5.150332 3.065325 4.256126 2.944336 4.214281 3.120598 5.373445 2.144079 4.675956 2.899199 4.270027 6.450661 5.758218 1.093120 7.617557 7.025462 3.942194 5.030613 7.856881 4.898589 2.463398 4.845824 1.760432 0.000000 6.285754 6.544341 6.242077 2.473523 3.808745 3.432983 4.528027 4.048960 5.895696 2.133007 4.595459 4.333240 4.956971 6.772079 6.621505 1.089587 8.070727 7.942297 5.411246 5.915736 8.580037 6.115404 4.088515 5.191533 1.780907 1.772770 0.000000 5.038183 2.588006 5.202807 7.210523 6.552913 5.580184 4.653666 5.606040 3.412156 6.819769 5.325810 6.653197 4.962391 2.136900 3.845708 7.993890 1.082215 3.415278 7.085305 5.539457 2.171565 6.592357 7.325498 4.339760 7.834411 8.463524 8.788945 0.000000 5.698597 5.201233 2.585317 7.228610 6.798297 5.280871 4.654592 4.974362 3.411757 6.597695 5.613782 5.125169 5.098029 3.843558 2.137189 7.601711 3.415174 1.082266 5.382530 5.368284 2.170685 5.503237 5.421513 5.381191 7.718001 7.496260 8.579726 4.328298 0.000000 8.228122 7.371036 4.666062 6.527592 7.217841 4.650595 5.614854 3.399830 5.700667 5.268467 6.826431 2.147369 3.873040 6.639742 5.258976 4.949426 7.144338 5.846232 1.084053 3.399056 6.773466 2.154702 2.473828 4.957045 4.699920 4.324776 5.944203 8.017313 5.851343 0.000000 7.649741 5.127929 5.586961 6.830968 7.211168 4.646578 5.201006 3.401146 4.835200 5.655877 6.516152 3.874270 2.147446 4.820559 5.059901 5.788500 5.056840 5.292696 3.399247 1.083990 5.281461 2.154903 4.957861 2.475323 5.039288 6.004182 6.742063 5.440493 5.833601 4.297519 0.000000 6.011134 4.501245 4.499965 8.144237 7.554232 6.209293 5.377029 5.946099 3.894461 7.590891 6.255242 6.541924 5.529805 3.366409 3.367800 8.695913 2.146487 2.146094 6.736879 5.772263 1.082788 6.379089 7.112169 5.380871 8.624061 8.865724 9.633208 2.503047 2.502065 7.433091 5.818126 0.000000 8.829950 6.997161 5.657383 7.553860 8.132438 5.367499 6.181385 3.880910 5.925445 6.243257 7.546162 3.398998 3.398511 6.381212 5.665540 6.041837 6.610111 5.903576 2.153502 2.153692 6.373061 1.084108 4.294565 4.295443 5.410741 5.808131 7.053794 7.233471 6.051761 2.483133 2.483990 6.852292 0.000000 C17H11ClF2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4302,.9396,.304;1.8078,-.8473,-2.0669;-.0129,-.9055,2.2725;.4706,3.4074,-.0563;1.6833,2.8561,.0702;-.5467,1.2274,-.0734;.7129,.652,.0418;-1.7654,.3812,-.1682;.9011,-.8175,.1036;-.6199,2.6435,-.1199;1.7933,1.5485,.1154;-2.7314,.4138,.8433;-1.9398,-.4753,-1.262;1.4408,-1.54,-.9582;.518,-1.5677,1.2136;-1.925,3.3658,-.2679;1.6011,-2.9129,-.9443;.6549,-2.9421,1.2874;-3.8556,-.4053,.7637;-3.0709,-1.2843,-1.3446;1.2018,-3.6116,.1943;-4.029,-1.2535,-.3307;-2.5943,1.0681,1.6962;-1.1899,-.5048,-2.0443;-2.5248,2.9236,-1.0666;-2.5094,3.2983,.6534;-1.7454,4.4173,-.4897;2.0222,-3.4132,-1.8065;.3398,-3.465,2.1811;-4.5939,-.3817,1.557;-3.2005,-1.9405,-2.1976;1.3176,-4.6876,.2293;-4.9057,-1.8881,-.3922; 0.3364072 0.2846363 0.1925051 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= 558 RedAO= T EigKep= 1.12D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 6.26D-07 NBFU= 555 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= 578 578 578 578 578 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1424.11135716498 -1424.11135716480 0.000000000177 -1424.11135716 2 1.419169612388e+03 -7.185002907611e+03 2.421493934507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323937191 LenY= 11323600211 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. PT445S 2023-01-25T14:07:41.000 -101.57051 -24.70765 -24.70716 -14.36705 -14.36329 -10.28696 -10.28112 -10.28057 -10.23911 -10.23704 -10.22740 -10.21673 -10.19826 -10.19806 -10.19089 -10.19086 -10.18329 -10.18279 -10.18013 -10.17956 -10.17930 -10.16804 -9.48541 -7.25000 -7.24033 -7.23970 -1.24594 -1.24532 -1.04474 -0.91011 -0.89529 -0.87832 -0.85008 -0.82520 -0.78510 -0.77053 -0.75746 -0.75557 -0.72895 -0.68171 -0.65701 -0.64519 -0.62539 -0.61510 -0.59965 -0.57856 -0.55890 -0.54131 -0.53460 -0.51867 -0.50600 -0.49319 -0.49156 -0.48219 -0.47211 -0.46575 -0.45916 -0.45616 -0.45336 -0.43315 -0.42838 -0.42580 -0.41706 -0.40728 -0.39866 -0.39619 -0.38200 -0.37803 -0.37359 -0.36187 -0.35880 -0.35398 -0.34745 -0.33278 -0.31739 -0.28617 -0.27689 -0.27098 -0.26563 -0.26360 -0.25403 -0.07816 -0.05071 -0.03253 -0.02304 -0.02000 -0.01786 -0.00064 0.00222 0.01421 0.01916 0.02415 0.02588 0.03713 0.04035 0.04444 0.04677 0.05388 0.05649 0.05857 0.06398 0.06546 0.07101 0.07480 0.08133 0.08574 0.09077 0.09293 0.09555 0.09881 0.10300 0.10929 0.11104 0.11390 0.11480 0.11842 0.12138 0.12644 0.12908 0.13067 0.13181 0.13901 0.14046 0.14275 0.15095 0.15298 0.15840 0.16171 0.16520 0.16799 0.17351 0.17583 0.17941 0.18368 0.18467 0.18762 0.19068 0.19136 0.19633 0.19759 0.20118 0.20352 0.20507 0.20969 0.21158 0.21686 0.21805 0.22355 0.22518 0.22706 0.22966 0.23086 0.23383 0.23597 0.23974 0.24146 0.24658 0.24917 0.24973 0.25411 0.25625 0.26122 0.26467 0.26841 0.27046 0.27522 0.27819 0.28291 0.28494 0.28840 0.29404 0.29508 0.29738 0.29813 0.30324 0.30461 0.30750 0.31542 0.31731 0.32091 0.32198 0.32875 0.33204 0.34105 0.34541 0.35305 0.35787 0.36135 0.37362 0.37675 0.37793 0.38284 0.38813 0.38959 0.39288 0.39759 0.41050 0.42320 0.42901 0.44333 0.44572 0.45140 0.46585 0.47176 0.47676 0.48160 0.49506 0.49975 0.50823 0.52333 0.52836 0.53178 0.54031 0.54393 0.55291 0.55717 0.56112 0.56485 0.57192 0.57767 0.58268 0.59178 0.59424 0.59932 0.60658 0.60933 0.61139 0.62164 0.62470 0.63316 0.63862 0.64308 0.65579 0.65897 0.66841 0.67043 0.67555 0.68579 0.68828 0.68857 0.69494 0.70517 0.70937 0.71337 0.71579 0.72024 0.72321 0.73124 0.73648 0.74281 0.75110 0.75185 0.75904 0.76451 0.77304 0.77951 0.79150 0.79478 0.80777 0.80940 0.81449 0.82513 0.83111 0.83647 0.83967 0.84846 0.84978 0.85631 0.86512 0.86967 0.87687 0.88491 0.89181 0.89438 0.90537 0.91683 0.92274 0.92510 0.92917 0.93989 0.94930 0.96050 0.96194 0.97086 0.97910 0.99596 1.00133 1.00889 1.01744 1.02175 1.03030 1.03615 1.04972 1.05872 1.06716 1.06915 1.07041 1.08735 1.09258 1.09379 1.10026 1.12168 1.12408 1.13431 1.14641 1.15651 1.15948 1.18185 1.20598 1.20996 1.22263 1.23771 1.25484 1.28500 1.30551 1.32569 1.33699 1.37105 1.38515 1.40563 1.41720 1.42210 1.43334 1.44563 1.46371 1.47376 1.47979 1.49438 1.50161 1.51294 1.51616 1.52107 1.52802 1.53747 1.54904 1.55583 1.56019 1.56611 1.57388 1.57663 1.57908 1.58202 1.58684 1.60256 1.60934 1.61564 1.62231 1.63275 1.63414 1.64326 1.65540 1.67487 1.67908 1.68986 1.70506 1.70977 1.71039 1.72302 1.72901 1.74830 1.75915 1.76287 1.78653 1.79784 1.80565 1.82452 1.82859 1.83677 1.85122 1.86844 1.87520 1.88461 1.89264 1.90083 1.91305 1.92267 1.92733 1.94507 1.95060 1.95521 1.96278 1.97167 1.97925 1.98640 1.98789 1.99734 2.01820 2.02614 2.03479 2.04168 2.06500 2.07489 2.08103 2.08812 2.10086 2.11801 2.15906 2.16699 2.19329 2.20680 2.21825 2.22691 2.24777 2.25426 2.26638 2.28131 2.30323 2.31373 2.32939 2.34927 2.37051 2.37567 2.38606 2.40549 2.41495 2.43111 2.45301 2.45391 2.47549 2.47797 2.49415 2.51062 2.53023 2.54556 2.58080 2.58972 2.59364 2.60774 2.62320 2.64081 2.65969 2.66952 2.68376 2.70188 2.70377 2.71252 2.73176 2.73287 2.73425 2.74242 2.75525 2.76429 2.77152 2.77758 2.78194 2.78624 2.79891 2.80814 2.81293 2.82723 2.83805 2.84345 2.84732 2.86132 2.87553 2.87912 2.90538 2.91573 2.93811 2.96015 2.97361 2.98970 3.00361 3.02983 3.05025 3.09531 3.11640 3.12804 3.12948 3.14134 3.16811 3.18858 3.20638 3.21645 3.24588 3.27363 3.31091 3.33331 3.36442 3.38577 3.40135 3.41365 3.43427 3.52227 3.54567 3.55935 3.58282 3.61942 3.63528 3.64926 3.72870 3.78166 3.78760 3.79798 3.80937 3.81736 3.82856 3.86785 3.88455 3.95804 3.96457 3.96720 3.99152 4.00009 4.02055 4.03021 4.04194 4.05506 4.10101 4.11046 4.12728 4.15998 4.16129 4.23329 4.39243 4.47304 4.58089 4.61176 4.82114 4.84957 4.87871 4.89209 5.55263 6.37412 6.39105 6.49069 6.49681 6.73997 6.80661 9.83100 23.53032 23.66209 23.73891 23.88429 23.90375 23.90885 23.95600 23.96891 23.98068 23.99536 24.02472 24.07639 24.08157 24.09731 24.14125 24.18025 24.19714 25.90155 26.28024 26.73189 35.54432 35.61392 66.82046 66.83376 215.83457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.262415 -0.150800 -0.132341 -0.086504 0.047294 1.188876 2.076040 1.098831 1.318191 -0.500271 -1.246701 -0.643002 -0.906871 -1.240918 -1.486495 -0.579977 0.086560 0.179933 -0.260633 -0.372990 -0.345599 -0.261063 0.171535 0.169705 0.187518 0.197377 0.179070 0.179735 0.180338 0.166875 0.167659 0.188313 0.167902 -0.00000 -6.0392 -7.6081 -0.2825 9.7178 -130.6451 -132.3513 -130.8423 -16.5405 -1.4793 2.0949 0.6344 -1.0717 0.4373 -16.5405 -1.4793 2.0949 -44.7429 -159.2693 -0.0353 -25.6694 -39.4887 11.5411 -4.8782 -12.5963 -0.1262 -5.1737 -3665.5476 -3290.0877 -854.5366 34.3902 -89.8038 -276.2324 -19.6207 -23.1169 11.3385 -1175.2270 -755.6571 -629.8149 41.9425 -18.9392 -6.2266 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 pyridachlometyl CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1424.1113572 RMSD=9.423e-10 Dipole=-2.5078908,2.8566283,-0.4093343 Quadrupole=-1.8466355,0.0199579,1.8266777,11.0508192,1.4090394,5.2786451 PG=C01 [X(C17H11Cl1F2N2)] 0 3.3562894448 -0.7462807448 0.6912606884 0 0.9518988177 0.7248937288 2.5622173597 0 0.5660393856 1.1230446107 -2.1113009659 0 0.6215799095 -3.3698964924 -0.0942127026 0 1.7695357288 -2.7541228224 0.2116484249 0 -0.5091028542 -1.2506818811 -0.2278671788 0 0.6780300561 -0.6098872098 0.1052390629 0 -1.7563073546 -0.4741693684 -0.4560732181 0 0.7669585783 0.8657189044 0.2212978089 0 -0.4883218836 -2.6663900548 -0.3178974404 0 1.7911782785 -1.4446945787 0.3060021896 0 -2.3561911849 -0.4520272138 -1.7198215791 0 -2.3237122558 0.2626444711 0.5905721596 0 0.8962222566 1.5050550661 1.4522607757 0 0.6923313714 1.7023154569 -0.8905082675 0 -1.7179048956 -3.4584027242 -0.6459211091 0 0.9510762398 2.8785629639 1.597107143 0 0.7433714705 3.0821697636 -0.8095538603 0 -3.506988415 0.3033307797 -1.9346627169 0 -3.4812777313 1.0073133694 0.3754636209 0 0.8736506364 3.6661101078 0.4491739586 0 -4.0730658128 1.0319206304 -0.8878500675 0 -1.9136296362 -1.0130206026 -2.5344625014 0 -1.8574481952 0.2498403618 1.569133431 0 -2.5666440252 -3.1240592756 -0.0449327652 0 -1.9914854164 -3.328098251 -1.6961996535 0 -1.53866616 -4.5172718414 -0.461884088 0 1.046205833 3.3110847644 2.5845609885 0 0.6829396934 3.6748352535 -1.7130994316 0 -3.9593950581 0.3235211279 -2.9195952651 0 -3.916904152 1.5705368333 1.1928023614 0 0.9148562165 4.7445565527 0.5368425887 0 -4.9701357177 1.6168633562 -1.0563670979 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C17H11ClF2N2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3563,-.7463,.6913;.9519,.7249,2.5622;.566,1.123,-2.1113;.6216,-3.3699,-.0942;1.7695,-2.7541,.2116;-.5091,-1.2507,-.2279;.678,-.6099,.1052;-1.7563,-.4742,-.4561;.767,.8657,.2213;-.4883,-2.6664,-.3179;1.7912,-1.4447,.306;-2.3562,-.452,-1.7198;-2.3237,.2626,.5906;.8962,1.5051,1.4523;.6923,1.7023,-.8905;-1.7179,-3.4584,-.6459;.9511,2.8786,1.5971;.7434,3.0822,-.8096;-3.507,.3033,-1.9347;-3.4813,1.0073,.3755;.8737,3.6661,.4492;-4.0731,1.0319,-.8879;-1.9136,-1.013,-2.5345;-1.8574,.2498,1.5691;-2.5666,-3.1241,-.0449;-1.9915,-3.3281,-1.6962;-1.5387,-4.5173,-.4619;1.0462,3.3111,2.5846;.6829,3.6748,-1.7131;-3.9594,.3235,-2.9196;-3.9169,1.5705,1.1928;.9149,4.7446,.5368;-4.9701,1.6169,-1.0564; oldchk=/home/apulgar/almacen/pesticidas/B/pyridachlometyl/gaussian/water/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyridachlometyl CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 580 A 558 A 558 897 580 81 81 1920.2567662819 33 33 33 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 -0.0374028007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.383183 0.000000 4.374268 4.706292 0.000000 3.870267 4.892140 4.925266 0.000000 2.603698 4.277530 4.677277 1.338107 0.000000 4.005056 3.717795 3.215250 2.405697 2.765086 0.000000 2.745013 2.809517 2.815785 2.767782 2.408413 1.389555 0.000000 5.246815 4.228736 3.268664 3.764376 4.251542 1.486798 2.501897 0.000000 3.086105 2.352433 2.355335 4.249838 3.756129 2.511819 1.482832 2.936154 0.000000 4.414324 4.676548 4.322938 1.332981 2.320784 1.418720 2.401796 2.536279 3.787117 0.000000 1.756639 3.240681 3.733310 2.287911 1.313002 2.369378 1.405812 3.755973 2.528678 2.660434 0.000000 6.207442 5.537550 3.342684 4.474783 5.104101 2.505097 3.544329 1.399075 3.906208 3.218343 4.721231 0.000000 5.769791 3.851063 4.048589 4.726418 5.098936 2.500561 3.163434 1.400111 3.170538 3.573964 4.464114 2.418621 0.000000 3.420463 1.357849 3.599156 5.121734 4.521326 3.520207 2.516954 3.820338 1.393101 4.738288 3.288750 4.946764 3.557256 0.000000 3.948960 3.597783 1.357144 5.134825 4.715396 3.256183 2.517538 3.304792 1.393404 4.561514 3.541578 3.823930 3.655512 2.359883 0.000000 5.906870 5.909312 5.324791 2.405287 3.659737 2.551471 3.797208 2.990513 5.062079 1.498919 4.156302 3.255605 3.967633 5.989319 5.701059 0.000000 4.443546 2.360027 4.120969 6.481695 5.858030 4.744820 3.803881 4.773499 2.445055 6.040332 4.589475 5.747422 4.310497 1.382213 2.763827 7.232688 0.000000 4.872045 4.119354 2.358848 6.492742 6.013167 4.547599 3.804261 4.361295 2.444558 5.899554 4.778584 4.788155 4.395120 2.761605 1.383169 6.990261 2.424173 0.000000 7.423055 6.346757 4.158448 5.824511 6.465012 3.783573 4.744423 2.419838 4.819862 4.532717 6.012216 1.393218 2.789016 5.683631 4.547714 4.360311 6.243361 5.201286 0.000000 7.065914 4.951233 4.751649 6.017807 6.461136 3.781055 4.470817 2.421109 4.253390 4.789011 5.815149 2.790289 1.393112 4.535388 4.416415 4.908699 4.963844 4.853551 2.415147 0.000000 5.068658 3.622407 3.621856 7.061459 6.486788 5.152207 4.294265 4.987792 2.811672 6.522571 5.194486 5.665287 4.671906 2.382614 2.384138 7.659901 1.394265 1.393684 6.015061 5.102944 0.000000 7.800699 6.103073 4.798587 6.484254 7.048334 4.283420 5.123931 2.796803 4.968266 5.181963 6.476748 2.417010 2.416145 5.513057 4.812322 5.076250 5.901449 5.235238 1.395387 1.395271 5.761648 0.000000 6.184536 6.099815 3.300091 4.235206 4.913071 2.711007 3.721188 2.152862 4.278952 3.110996 4.688303 1.083612 3.400196 5.489074 4.106905 3.095931 6.357738 5.177408 2.152053 3.873879 6.210095 3.399453 0.000000 5.380147 3.017337 4.492369 4.691993 4.901181 2.701632 3.051355 2.153110 3.013881 3.733603 4.216565 3.399792 1.084043 3.028518 3.828955 4.321690 3.846918 4.521560 3.873039 2.153006 4.514876 3.399615 4.293888 0.000000 6.424714 5.830250 5.667581 3.198068 4.359489 2.788635 4.107496 2.801357 5.205969 2.145552 4.683379 3.160585 3.454366 5.971744 5.884710 1.092397 7.148575 7.075177 4.025212 4.252238 7.627986 4.500221 3.328764 3.806753 0.000000 6.400347 6.574524 5.150332 3.065325 4.256126 2.944336 4.214281 3.120598 5.373445 2.144079 4.675956 2.899199 4.270027 6.450661 5.758218 1.093120 7.617557 7.025462 3.942194 5.030613 7.856881 4.898589 2.463398 4.845824 1.760432 0.000000 6.285754 6.544341 6.242077 2.473523 3.808745 3.432983 4.528027 4.048960 5.895696 2.133007 4.595459 4.333240 4.956971 6.772079 6.621505 1.089587 8.070727 7.942297 5.411246 5.915736 8.580037 6.115404 4.088515 5.191533 1.780907 1.772770 0.000000 5.038183 2.588006 5.202807 7.210523 6.552913 5.580184 4.653666 5.606040 3.412156 6.819769 5.325810 6.653197 4.962391 2.136900 3.845708 7.993890 1.082215 3.415278 7.085305 5.539457 2.171565 6.592357 7.325498 4.339760 7.834411 8.463524 8.788945 0.000000 5.698597 5.201233 2.585317 7.228610 6.798297 5.280871 4.654592 4.974362 3.411757 6.597695 5.613782 5.125169 5.098029 3.843558 2.137189 7.601711 3.415174 1.082266 5.382530 5.368284 2.170685 5.503237 5.421513 5.381191 7.718001 7.496260 8.579726 4.328298 0.000000 8.228122 7.371036 4.666062 6.527592 7.217841 4.650595 5.614854 3.399830 5.700667 5.268467 6.826431 2.147369 3.873040 6.639742 5.258976 4.949426 7.144338 5.846232 1.084053 3.399056 6.773466 2.154702 2.473828 4.957045 4.699920 4.324776 5.944203 8.017313 5.851343 0.000000 7.649741 5.127929 5.586961 6.830968 7.211168 4.646578 5.201006 3.401146 4.835200 5.655877 6.516152 3.874270 2.147446 4.820559 5.059901 5.788500 5.056840 5.292696 3.399247 1.083990 5.281461 2.154903 4.957861 2.475323 5.039288 6.004182 6.742063 5.440493 5.833601 4.297519 0.000000 6.011134 4.501245 4.499965 8.144237 7.554232 6.209293 5.377029 5.946099 3.894461 7.590891 6.255242 6.541924 5.529805 3.366409 3.367800 8.695913 2.146487 2.146094 6.736879 5.772263 1.082788 6.379089 7.112169 5.380871 8.624061 8.865724 9.633208 2.503047 2.502065 7.433091 5.818126 0.000000 8.829950 6.997161 5.657383 7.553860 8.132438 5.367499 6.181385 3.880910 5.925445 6.243257 7.546162 3.398998 3.398511 6.381212 5.665540 6.041837 6.610111 5.903576 2.153502 2.153692 6.373061 1.084108 4.294565 4.295443 5.410741 5.808131 7.053794 7.233471 6.051761 2.483133 2.483990 6.852292 0.000000 C17H11ClF2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4302,.9396,.304;1.8078,-.8473,-2.0669;-.0129,-.9055,2.2725;.4706,3.4074,-.0563;1.6833,2.8561,.0702;-.5467,1.2274,-.0734;.7129,.652,.0418;-1.7654,.3812,-.1682;.9011,-.8175,.1036;-.6199,2.6435,-.1199;1.7933,1.5485,.1154;-2.7314,.4138,.8433;-1.9398,-.4753,-1.262;1.4408,-1.54,-.9582;.518,-1.5677,1.2136;-1.925,3.3658,-.2679;1.6011,-2.9129,-.9443;.6549,-2.9421,1.2874;-3.8556,-.4053,.7637;-3.0709,-1.2843,-1.3446;1.2018,-3.6116,.1943;-4.029,-1.2535,-.3307;-2.5943,1.0681,1.6962;-1.1899,-.5048,-2.0443;-2.5248,2.9236,-1.0666;-2.5094,3.2983,.6534;-1.7454,4.4173,-.4897;2.0222,-3.4132,-1.8065;.3398,-3.465,2.1811;-4.5939,-.3817,1.557;-3.2005,-1.9405,-2.1976;1.3176,-4.6876,.2293;-4.9057,-1.8881,-.3922; 0.3364072 0.2846363 0.1925051 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= 558 RedAO= T EigKep= 1.12D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 6.26D-07 NBFU= 555 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= 578 578 578 578 578 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1424.11135716498 -1424.11135716478 0.000000000196 -1424.11135716 2 1.419169612388e+03 -7.185002907611e+03 2.421493934507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323937191 LenY= 11323600211 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 3.8087 325.53 0.0222 0.000 77 82 0.10355 78 82 -0.36889 81 82 0.58352 -1423.97139094 2 Singlet-A 4.2725 290.19 0.0612 0.000 77 82 -0.13860 78 82 0.48830 80 82 -0.29739 81 82 0.37342 3 Singlet-A 4.3592 284.42 0.0307 0.000 78 82 0.28226 80 82 0.62655 81 82 0.11208 4 Singlet-A 4.4246 280.22 0.0041 0.000 79 82 0.69450 5 Singlet-A 4.5481 272.60 0.0043 0.000 77 82 0.23376 78 83 -0.32621 81 83 0.54352 6 Singlet-A 4.6514 266.55 0.0744 0.000 76 82 -0.12769 77 82 0.61983 78 82 0.15035 78 83 0.18486 81 83 -0.13172 7 Singlet-A 4.9230 251.84 0.0015 0.000 75 83 -0.11906 76 82 0.57231 77 83 -0.11992 78 83 0.30329 81 83 0.15577 8 Singlet-A 5.0894 243.61 0.0135 0.000 76 82 0.13215 79 83 -0.12762 80 83 0.61258 81 83 -0.14027 81 86 0.16661 9 Singlet-A 5.1118 242.54 0.1288 0.000 76 82 -0.30105 77 82 -0.12053 78 83 0.44466 80 83 0.16229 81 83 0.35034 10 Singlet-A 5.1547 240.53 0.0035 0.000 77 85 -0.11742 79 83 0.61432 79 84 0.15425 80 83 0.14363 81 85 0.16327 PT11816.500S 2023-01-25T14:32:21.000 -101.57051 -24.70765 -24.70716 -14.36705 -14.36329 -10.28696 -10.28112 -10.28057 -10.23911 -10.23704 -10.22740 -10.21673 -10.19826 -10.19806 -10.19089 -10.19086 -10.18329 -10.18279 -10.18013 -10.17956 -10.17930 -10.16804 -9.48541 -7.25000 -7.24033 -7.23970 -1.24594 -1.24532 -1.04474 -0.91011 -0.89529 -0.87832 -0.85008 -0.82520 -0.78510 -0.77053 -0.75746 -0.75557 -0.72895 -0.68171 -0.65701 -0.64519 -0.62539 -0.61510 -0.59965 -0.57856 -0.55890 -0.54131 -0.53460 -0.51867 -0.50600 -0.49319 -0.49156 -0.48219 -0.47211 -0.46575 -0.45916 -0.45616 -0.45336 -0.43315 -0.42838 -0.42580 -0.41706 -0.40728 -0.39866 -0.39619 -0.38200 -0.37803 -0.37359 -0.36187 -0.35880 -0.35398 -0.34745 -0.33278 -0.31739 -0.28617 -0.27689 -0.27098 -0.26563 -0.26360 -0.25403 -0.07816 -0.05071 -0.03253 -0.02304 -0.02000 -0.01786 -0.00064 0.00222 0.01421 0.01916 0.02415 0.02588 0.03713 0.04035 0.04444 0.04677 0.05388 0.05649 0.05857 0.06398 0.06546 0.07101 0.07480 0.08133 0.08574 0.09077 0.09293 0.09555 0.09881 0.10300 0.10929 0.11104 0.11390 0.11480 0.11842 0.12138 0.12644 0.12908 0.13067 0.13181 0.13901 0.14046 0.14275 0.15095 0.15298 0.15840 0.16171 0.16520 0.16799 0.17351 0.17583 0.17941 0.18368 0.18467 0.18762 0.19068 0.19136 0.19633 0.19759 0.20118 0.20352 0.20507 0.20969 0.21158 0.21686 0.21805 0.22355 0.22518 0.22706 0.22966 0.23086 0.23383 0.23597 0.23974 0.24146 0.24658 0.24917 0.24973 0.25411 0.25625 0.26122 0.26467 0.26841 0.27046 0.27522 0.27819 0.28291 0.28494 0.28840 0.29404 0.29508 0.29738 0.29813 0.30324 0.30461 0.30750 0.31542 0.31731 0.32091 0.32198 0.32875 0.33204 0.34105 0.34541 0.35305 0.35787 0.36135 0.37362 0.37675 0.37793 0.38284 0.38813 0.38959 0.39288 0.39759 0.41050 0.42320 0.42901 0.44333 0.44572 0.45140 0.46585 0.47176 0.47676 0.48160 0.49506 0.49975 0.50823 0.52333 0.52836 0.53178 0.54031 0.54393 0.55291 0.55717 0.56112 0.56485 0.57192 0.57767 0.58268 0.59178 0.59424 0.59932 0.60658 0.60933 0.61139 0.62164 0.62470 0.63316 0.63862 0.64308 0.65579 0.65897 0.66841 0.67043 0.67555 0.68579 0.68828 0.68857 0.69494 0.70517 0.70937 0.71337 0.71579 0.72024 0.72321 0.73124 0.73648 0.74281 0.75110 0.75185 0.75904 0.76451 0.77304 0.77951 0.79150 0.79478 0.80777 0.80940 0.81449 0.82513 0.83111 0.83647 0.83967 0.84846 0.84978 0.85631 0.86512 0.86967 0.87687 0.88491 0.89181 0.89438 0.90537 0.91683 0.92274 0.92510 0.92917 0.93989 0.94930 0.96050 0.96194 0.97086 0.97910 0.99596 1.00133 1.00889 1.01744 1.02175 1.03030 1.03615 1.04972 1.05872 1.06716 1.06915 1.07041 1.08735 1.09258 1.09379 1.10026 1.12168 1.12408 1.13431 1.14641 1.15651 1.15948 1.18185 1.20598 1.20996 1.22263 1.23771 1.25484 1.28500 1.30551 1.32569 1.33699 1.37105 1.38515 1.40563 1.41720 1.42210 1.43334 1.44563 1.46371 1.47376 1.47979 1.49438 1.50161 1.51294 1.51616 1.52107 1.52802 1.53747 1.54904 1.55583 1.56019 1.56611 1.57388 1.57663 1.57908 1.58202 1.58684 1.60256 1.60934 1.61564 1.62231 1.63275 1.63414 1.64326 1.65540 1.67487 1.67908 1.68986 1.70506 1.70977 1.71039 1.72302 1.72901 1.74830 1.75915 1.76287 1.78653 1.79784 1.80565 1.82452 1.82859 1.83677 1.85122 1.86844 1.87520 1.88461 1.89264 1.90083 1.91305 1.92267 1.92733 1.94507 1.95060 1.95521 1.96278 1.97167 1.97925 1.98640 1.98789 1.99734 2.01820 2.02614 2.03479 2.04168 2.06500 2.07489 2.08103 2.08812 2.10086 2.11801 2.15906 2.16699 2.19329 2.20680 2.21825 2.22691 2.24777 2.25426 2.26638 2.28131 2.30323 2.31373 2.32939 2.34927 2.37051 2.37567 2.38606 2.40549 2.41495 2.43111 2.45301 2.45391 2.47549 2.47797 2.49415 2.51062 2.53023 2.54556 2.58080 2.58972 2.59364 2.60774 2.62320 2.64081 2.65969 2.66952 2.68376 2.70188 2.70377 2.71252 2.73176 2.73287 2.73425 2.74242 2.75525 2.76429 2.77152 2.77758 2.78194 2.78624 2.79891 2.80814 2.81293 2.82723 2.83805 2.84345 2.84732 2.86132 2.87553 2.87912 2.90538 2.91573 2.93811 2.96015 2.97361 2.98970 3.00361 3.02983 3.05025 3.09531 3.11640 3.12804 3.12948 3.14134 3.16811 3.18858 3.20638 3.21645 3.24588 3.27363 3.31091 3.33331 3.36442 3.38577 3.40135 3.41365 3.43427 3.52227 3.54567 3.55935 3.58282 3.61942 3.63528 3.64926 3.72870 3.78166 3.78760 3.79798 3.80937 3.81736 3.82856 3.86785 3.88455 3.95804 3.96457 3.96720 3.99152 4.00009 4.02055 4.03021 4.04194 4.05506 4.10101 4.11046 4.12728 4.15998 4.16129 4.23329 4.39243 4.47304 4.58089 4.61176 4.82114 4.84957 4.87871 4.89209 5.55263 6.37412 6.39105 6.49069 6.49681 6.73997 6.80661 9.83100 23.53032 23.66209 23.73891 23.88429 23.90375 23.90885 23.95600 23.96891 23.98068 23.99536 24.02472 24.07639 24.08157 24.09731 24.14125 24.18025 24.19714 25.90155 26.28024 26.73189 35.54432 35.61392 66.82046 66.83376 215.83457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.262415 -0.150800 -0.132341 -0.086504 0.047294 1.188876 2.076040 1.098831 1.318191 -0.500271 -1.246701 -0.643003 -0.906871 -1.240918 -1.486495 -0.579977 0.086560 0.179933 -0.260633 -0.372990 -0.345599 -0.261063 0.171535 0.169705 0.187518 0.197377 0.179070 0.179735 0.180338 0.166875 0.167659 0.188313 0.167902 -0.00000 -6.0392 -7.6081 -0.2825 9.7178 -130.6451 -132.3513 -130.8423 -16.5405 -1.4793 2.0949 0.6344 -1.0717 0.4373 -16.5405 -1.4793 2.0949 -44.7429 -159.2693 -0.0353 -25.6694 -39.4887 11.5411 -4.8782 -12.5963 -0.1262 -5.1737 -3665.5476 -3290.0877 -854.5366 34.3902 -89.8038 -276.2324 -19.6207 -23.1169 11.3385 -1175.2270 -755.6571 -629.8149 41.9425 -18.9392 -6.2266 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 pyridachlometyl CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1424.1113572 RMSD=9.660e-10 PG=C01 [X(C17H11Cl1F2N2)] 0 3.3562894448 -0.7462807448 0.6912606884 0 0.9518988177 0.7248937288 2.5622173597 0 0.5660393856 1.1230446107 -2.1113009659 0 0.6215799095 -3.3698964924 -0.0942127026 0 1.7695357288 -2.7541228224 0.2116484249 0 -0.5091028542 -1.2506818811 -0.2278671788 0 0.6780300561 -0.6098872098 0.1052390629 0 -1.7563073546 -0.4741693684 -0.4560732181 0 0.7669585783 0.8657189044 0.2212978089 0 -0.4883218836 -2.6663900548 -0.3178974404 0 1.7911782785 -1.4446945787 0.3060021896 0 -2.3561911849 -0.4520272138 -1.7198215791 0 -2.3237122558 0.2626444711 0.5905721596 0 0.8962222566 1.5050550661 1.4522607757 0 0.6923313714 1.7023154569 -0.8905082675 0 -1.7179048956 -3.4584027242 -0.6459211091 0 0.9510762398 2.8785629639 1.597107143 0 0.7433714705 3.0821697636 -0.8095538603 0 -3.506988415 0.3033307797 -1.9346627169 0 -3.4812777313 1.0073133694 0.3754636209 0 0.8736506364 3.6661101078 0.4491739586 0 -4.0730658128 1.0319206304 -0.8878500675 0 -1.9136296362 -1.0130206026 -2.5344625014 0 -1.8574481952 0.2498403618 1.569133431 0 -2.5666440252 -3.1240592756 -0.0449327652 0 -1.9914854164 -3.328098251 -1.6961996535 0 -1.53866616 -4.5172718414 -0.461884088 0 1.046205833 3.3110847644 2.5845609885 0 0.6829396934 3.6748352535 -1.7130994316 0 -3.9593950581 0.3235211279 -2.9195952651 0 -3.916904152 1.5705368333 1.1928023614 0 0.9148562165 4.7445565527 0.5368425887 0 -4.9701357177 1.6168633562 -1.0563670979 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C17H11ClF2N2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3563,-.7463,.6913;.9519,.7249,2.5622;.566,1.123,-2.1113;.6216,-3.3699,-.0942;1.7695,-2.7541,.2116;-.5091,-1.2507,-.2279;.678,-.6099,.1052;-1.7563,-.4742,-.4561;.767,.8657,.2213;-.4883,-2.6664,-.3179;1.7912,-1.4447,.306;-2.3562,-.452,-1.7198;-2.3237,.2626,.5906;.8962,1.5051,1.4523;.6923,1.7023,-.8905;-1.7179,-3.4584,-.6459;.9511,2.8786,1.5971;.7434,3.0822,-.8096;-3.507,.3033,-1.9347;-3.4813,1.0073,.3755;.8737,3.6661,.4492;-4.0731,1.0319,-.8879;-1.9136,-1.013,-2.5345;-1.8574,.2498,1.5691;-2.5666,-3.1241,-.0449;-1.9915,-3.3281,-1.6962;-1.5387,-4.5173,-.4619;1.0462,3.3111,2.5846;.6829,3.6748,-1.7131;-3.9594,.3235,-2.9196;-3.9169,1.5705,1.1928;.9149,4.7446,.5368;-4.9701,1.6169,-1.0564; oldchk=/home/apulgar/almacen/pesticidas/B/pyridachlometyl/gaussian/water/CONF2/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyridachlometyl CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1097 A 965 A 965 1414 1097 81 81 1920.2567662819 33 33 33 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 -0.0374028007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.383183 0.000000 4.374268 4.706292 0.000000 3.870267 4.892140 4.925266 0.000000 2.603698 4.277530 4.677277 1.338107 0.000000 4.005056 3.717795 3.215250 2.405697 2.765086 0.000000 2.745013 2.809517 2.815785 2.767782 2.408413 1.389555 0.000000 5.246815 4.228736 3.268664 3.764376 4.251542 1.486798 2.501897 0.000000 3.086105 2.352433 2.355335 4.249838 3.756129 2.511819 1.482832 2.936154 0.000000 4.414324 4.676548 4.322938 1.332981 2.320784 1.418720 2.401796 2.536279 3.787117 0.000000 1.756639 3.240681 3.733310 2.287911 1.313002 2.369378 1.405812 3.755973 2.528678 2.660434 0.000000 6.207442 5.537550 3.342684 4.474783 5.104101 2.505097 3.544329 1.399075 3.906208 3.218343 4.721231 0.000000 5.769791 3.851063 4.048589 4.726418 5.098936 2.500561 3.163434 1.400111 3.170538 3.573964 4.464114 2.418621 0.000000 3.420463 1.357849 3.599156 5.121734 4.521326 3.520207 2.516954 3.820338 1.393101 4.738288 3.288750 4.946764 3.557256 0.000000 3.948960 3.597783 1.357144 5.134825 4.715396 3.256183 2.517538 3.304792 1.393404 4.561514 3.541578 3.823930 3.655512 2.359883 0.000000 5.906870 5.909312 5.324791 2.405287 3.659737 2.551471 3.797208 2.990513 5.062079 1.498919 4.156302 3.255605 3.967633 5.989319 5.701059 0.000000 4.443546 2.360027 4.120969 6.481695 5.858030 4.744820 3.803881 4.773499 2.445055 6.040332 4.589475 5.747422 4.310497 1.382213 2.763827 7.232688 0.000000 4.872045 4.119354 2.358848 6.492742 6.013167 4.547599 3.804261 4.361295 2.444558 5.899554 4.778584 4.788155 4.395120 2.761605 1.383169 6.990261 2.424173 0.000000 7.423055 6.346757 4.158448 5.824511 6.465012 3.783573 4.744423 2.419838 4.819862 4.532717 6.012216 1.393218 2.789016 5.683631 4.547714 4.360311 6.243361 5.201286 0.000000 7.065914 4.951233 4.751649 6.017807 6.461136 3.781055 4.470817 2.421109 4.253390 4.789011 5.815149 2.790289 1.393112 4.535388 4.416415 4.908699 4.963844 4.853551 2.415147 0.000000 5.068658 3.622407 3.621856 7.061459 6.486788 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6.373061 1.084108 4.294565 4.295443 5.410741 5.808131 7.053794 7.233471 6.051761 2.483133 2.483990 6.852292 0.000000 C17H11ClF2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6451063999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0F0F0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4302,.9396,.304;1.8078,-.8473,-2.0669;-.0129,-.9055,2.2725;.4706,3.4074,-.0563;1.6833,2.8561,.0702;-.5467,1.2274,-.0734;.7129,.652,.0418;-1.7654,.3812,-.1682;.9011,-.8175,.1036;-.6199,2.6435,-.1199;1.7933,1.5485,.1154;-2.7314,.4138,.8433;-1.9398,-.4753,-1.262;1.4408,-1.54,-.9582;.518,-1.5677,1.2136;-1.925,3.3658,-.2679;1.6011,-2.9129,-.9443;.6549,-2.9421,1.2874;-3.8556,-.4053,.7637;-3.0709,-1.2843,-1.3446;1.2018,-3.6116,.1943;-4.029,-1.2535,-.3307;-2.5943,1.0681,1.6962;-1.1899,-.5048,-2.0443;-2.5248,2.9236,-1.0666;-2.5094,3.2983,.6534;-1.7454,4.4173,-.4897;2.0222,-3.4132,-1.8065;.3398,-3.465,2.1811;-4.5939,-.3817,1.557;-3.2005,-1.9405,-2.1976;1.3176,-4.6876,.2293;-4.9057,-1.8881,-.3922; 0.3364072 0.2846363 0.1925051 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= 965 RedAO= T EigKep= 1.15D-06 NBF= 965 NBsUse= 958 1.00D-06 EigRej= 9.92D-07 NBFU= 958 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= 1085 1085 1085 1085 1085 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1424.11474008928 -1424.18106513192 -0.066325042639 -1424.18101613827 0.000048993652 -1424.18144162827 -0.000425490004 -1424.18150264943 -0.000061021154 -1424.18150790261 -0.000005253188 -1424.18150866227 -0.000000759660 -1424.18150870283 -0.000000040554 -1424.18150871087 -0.000000008043 -1424.18150871115 -0.000000000283 -1424.18150871157 -0.000000000412 -1424.18150871153 0.000000000034 -1424.18150871 12 1.418839967838e+03 -7.185164623124e+03 2.421915143022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322195451 LenY= 11320990945 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.22706 3.23500 3.24155 3.24971 3.25840 3.25927 3.26312 3.27499 3.27945 3.28818 3.29134 3.30014 3.30501 3.31904 3.32635 3.33010 3.33754 3.34339 3.34660 3.35486 3.36227 3.36522 3.37619 3.38178 3.39414 3.40097 3.41050 3.43106 3.43412 3.43993 3.44599 3.45342 3.46199 3.46854 3.47528 3.48550 3.49353 3.49703 3.50768 3.52177 3.53368 3.54527 3.55683 3.57028 3.58387 3.58466 3.60341 3.61657 3.62230 3.63964 3.64958 3.66538 3.67071 3.67865 3.68853 3.69100 3.70178 3.71153 3.72286 3.73049 3.73549 3.75315 3.75869 3.78125 3.78535 3.79716 3.81100 3.82134 3.83086 3.84253 3.85654 3.86868 3.88337 3.90661 3.91931 3.92252 3.95198 3.96765 3.98308 3.99741 4.02056 4.04229 4.09457 4.10660 4.12002 4.13620 4.15745 4.16446 4.17769 4.19346 4.20211 4.20455 4.21012 4.22714 4.23291 4.23852 4.24144 4.26713 4.27329 4.28958 4.29346 4.30567 4.31129 4.31802 4.32220 4.33537 4.34538 4.35060 4.36632 4.37123 4.37998 4.38640 4.39103 4.39772 4.40233 4.41870 4.42353 4.42848 4.43510 4.44069 4.45530 4.47474 4.48192 4.48356 4.50895 4.51440 4.52472 4.54603 4.56016 4.57732 4.58620 4.58974 4.59720 4.60694 4.63203 4.63532 4.65712 4.67167 4.68047 4.68565 4.71274 4.72317 4.72918 4.74741 4.75655 4.76852 4.77967 4.78425 4.79663 4.81459 4.82769 4.83271 4.84856 4.85062 4.86119 4.87771 4.89201 4.92671 4.94264 4.97754 4.98511 5.02714 5.03127 5.04213 5.16756 5.19585 5.19814 5.22426 5.24112 5.27445 5.28535 5.30330 5.31899 5.33622 5.35625 5.36667 5.40465 5.45037 5.50165 5.54604 5.62633 5.73845 5.80267 5.80807 5.84200 5.87518 5.88533 5.90066 5.92579 5.94076 5.95998 5.96612 5.99536 6.01129 6.07715 6.11317 6.21496 6.26414 6.49515 6.51168 6.57471 6.62425 6.62570 6.63602 6.65165 6.66894 6.72787 6.74630 6.75391 6.76289 6.87379 6.90006 6.91784 6.93050 6.96069 6.96593 7.01699 7.09047 7.10262 7.11211 7.12297 7.14509 7.16924 7.17518 7.18906 7.19927 7.22674 7.24219 7.26090 7.26891 7.28064 7.29553 7.30443 7.30565 7.31493 7.32774 7.34613 7.34971 7.36475 7.37009 7.39112 7.41446 7.42253 7.44996 7.45447 7.46435 7.46774 7.47317 7.47821 7.49865 7.50851 7.51465 7.52560 7.56223 7.57856 7.58886 7.59628 7.60196 7.63569 7.63986 7.65145 7.66522 7.67697 7.70543 7.72358 7.74144 7.74989 7.75018 7.76868 7.82188 7.83916 7.85980 7.88052 7.90631 7.91546 7.96501 7.97098 7.97477 7.98565 7.99358 8.01267 8.06960 8.08111 8.10193 8.12165 8.16737 8.23124 8.26786 8.28111 8.28738 8.32162 8.34267 8.35106 8.38018 8.41170 8.44659 8.48224 8.49947 8.52363 8.59022 8.70694 8.87432 8.88219 9.07375 9.36235 9.38776 10.09532 10.13026 10.22992 10.41801 10.47068 10.59055 10.84128 10.88056 10.98678 11.35126 11.97946 19.34910 19.36163 19.37202 19.39196 19.40403 19.41517 19.49929 19.50951 19.74672 19.76471 24.04345 24.12975 24.39680 24.51360 24.94701 24.95422 24.99796 25.02874 25.04907 25.21852 25.36997 25.38536 25.40601 25.43824 25.55033 25.79789 25.80799 26.18382 27.11826 28.38797 36.13095 36.28294 67.04152 67.05389 216.12499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.770106 -0.544759 -0.549398 -0.670196 -0.851874 0.885957 1.568896 1.142183 1.006445 0.498529 0.203989 -0.745212 -0.422607 0.042118 0.178548 -0.689379 -0.444571 -0.375313 -0.250211 -0.420426 -0.166945 -0.464359 0.164589 0.148442 0.187586 0.196347 0.162370 0.172855 0.171667 0.157941 0.156693 0.163736 0.156460 -0.00000 -5.9116 -7.3307 -0.2794 9.4215 -130.2069 -132.1534 -130.2149 -16.1404 -1.5126 2.0234 0.6515 -1.2950 0.6435 -16.1404 -1.5126 2.0234 -41.8991 -153.6806 0.1575 -24.6885 -37.8899 11.0298 -4.0502 -12.0502 -0.1158 -4.9661 -3662.1945 -3283.8267 -849.5120 35.2431 -88.6883 -267.9422 -19.2947 -24.0064 10.9409 -1172.9745 -753.9167 -630.4057 40.8734 -18.4877 -6.0121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 pyridachlometylCONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1424.1815087 RMSD=5.956e-09 Dipole=-2.4518628,2.7505246,-0.4032241 Quadrupole=-1.7967055,-0.1595372,1.9562426,10.8022336,1.3784848,5.1082387 PG=C01 [X(C17H11Cl1F2N2)] 0 3.3562894448 -0.7462807448 0.6912606884 0 0.9518988177 0.7248937288 2.5622173597 0 0.5660393856 1.1230446107 -2.1113009659 0 0.6215799095 -3.3698964924 -0.0942127026 0 1.7695357288 -2.7541228224 0.2116484249 0 -0.5091028542 -1.2506818811 -0.2278671788 0 0.6780300561 -0.6098872098 0.1052390629 0 -1.7563073546 -0.4741693684 -0.4560732181 0 0.7669585783 0.8657189044 0.2212978089 0 -0.4883218836 -2.6663900548 -0.3178974404 0 1.7911782785 -1.4446945787 0.3060021896 0 -2.3561911849 -0.4520272138 -1.7198215791 0 -2.3237122558 0.2626444711 0.5905721596 0 0.8962222566 1.5050550661 1.4522607757 0 0.6923313714 1.7023154569 -0.8905082675 0 -1.7179048956 -3.4584027242 -0.6459211091 0 0.9510762398 2.8785629639 1.597107143 0 0.7433714705 3.0821697636 -0.8095538603 0 -3.506988415 0.3033307797 -1.9346627169 0 -3.4812777313 1.0073133694 0.3754636209 0 0.8736506364 3.6661101078 0.4491739586 0 -4.0730658128 1.0319206304 -0.8878500675 0 -1.9136296362 -1.0130206026 -2.5344625014 0 -1.8574481952 0.2498403618 1.569133431 0 -2.5666440252 -3.1240592756 -0.0449327652 0 -1.9914854164 -3.328098251 -1.6961996535 0 -1.53866616 -4.5172718414 -0.461884088 0 1.046205833 3.3110847644 2.5845609885 0 0.6829396934 3.6748352535 -1.7130994316 0 -3.9593950581 0.3235211279 -2.9195952651 0 -3.916904152 1.5705368333 1.1928023614 0 0.9148562165 4.7445565527 0.5368425887 0 -4.9701357177 1.6168633562 -1.0563670979